Mercurial > repos > bgruening > ctb_im_o3dalign
comparison test-data/dhfr_3d.sdf @ 0:b760f006cb6b draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:24:46 -0400 |
| parents | |
| children |
comparison
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deleted
inserted
replaced
| -1:000000000000 | 0:b760f006cb6b |
|---|---|
| 1 1-pyrimethamine | |
| 2 Cerius2 12180216023D 1 1.00000 | |
| 3 Structure written by MMmdl. | |
| 4 30 31 0 0 0 0 0 0 0 0999 V2000 | |
| 5 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 | |
| 6 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 | |
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| 8 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 | |
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| 10 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 | |
| 11 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 | |
| 12 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 | |
| 13 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 | |
| 14 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 | |
| 15 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 | |
| 16 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 | |
| 17 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 | |
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| 66 M END | |
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| 68 1-pyrimethamine | |
| 69 | |
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| 72 | |
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| 77 0.39 | |
| 78 | |
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| 80 2.3 | |
| 81 | |
| 82 > <set> | |
| 83 1 | |
| 84 | |
| 85 $$$$ | |
| 86 1-3062 | |
| 87 Cerius2 12180216023D 1 1.00000 | |
| 88 Structure written by MMmdl. | |
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| 163 | |
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| 167 > <set> | |
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| 172 Cerius2 12180216023D 1 1.00000 | |
| 173 Structure written by MMmdl. | |
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| 233 | |
| 234 > <Family> | |
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| 239 | |
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| 242 | |
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| 245 | |
| 246 > <set> | |
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| 248 | |
| 249 $$$$ | |
| 250 1-115194 | |
| 251 Cerius2 12180216023D 1 1.00000 | |
| 252 Structure written by MMmdl. | |
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| 323 M END | |
| 324 > <Name> | |
| 325 1-115194 | |
| 326 | |
| 327 > <Family> | |
| 328 A | |
| 329 | |
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| 338 | |
| 339 > <set> | |
| 340 1 | |
| 341 | |
| 342 $$$$ | |
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| 344 Cerius2 12180216023D 1 1.00000 | |
| 345 Structure written by MMmdl. | |
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| 430 M END | |
| 431 > <Name> | |
| 432 1-118203 | |
| 433 | |
| 434 > <Family> | |
| 435 A | |
| 436 | |
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| 439 | |
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| 442 | |
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| 444 42.5 | |
| 445 | |
| 446 > <set> | |
| 447 2 | |
| 448 | |
| 449 $$$$ | |
| 450 1-125357 | |
| 451 Cerius2 12180216023D 1 1.00000 | |
| 452 Structure written by MMmdl. | |
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| 538 M END | |
| 539 > <Name> | |
| 540 1-125357 | |
| 541 | |
| 542 > <Family> | |
| 543 A | |
| 544 | |
| 545 > <PC_uM> | |
| 546 0.5 | |
| 547 | |
| 548 > <TG_uM> | |
| 549 0.056 | |
| 550 | |
| 551 > <RL_uM> | |
| 552 0.088 | |
| 553 | |
| 554 > <set> | |
| 555 1 | |
| 556 | |
| 557 $$$$ | |
| 558 1-125358 | |
| 559 Cerius2 12180216023D 1 1.00000 | |
| 560 Structure written by MMmdl. | |
| 561 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 562 -3.4666 1.2652 0.4012 N 0 0 0 0 0 0 | |
| 563 -3.5649 -0.0619 0.3380 C 0 0 0 0 0 0 | |
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| 640 M END | |
| 641 > <Name> | |
| 642 1-125358 | |
| 643 | |
| 644 > <Family> | |
| 645 A | |
| 646 | |
| 647 > <PC_uM> | |
| 648 13.5 | |
| 649 | |
| 650 > <TG_uM> | |
| 651 0.11 | |
| 652 | |
| 653 > <RL_uM> | |
| 654 1.28 | |
| 655 | |
| 656 > <set> | |
| 657 1 | |
| 658 | |
| 659 $$$$ | |
| 660 1-125359 | |
| 661 Cerius2 12180216023D 1 1.00000 | |
| 662 Structure written by MMmdl. | |
| 663 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 664 -4.0047 1.3055 0.7921 N 0 0 0 0 0 0 | |
| 665 -4.0763 -0.0218 0.8803 C 0 0 0 0 0 0 | |
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| 703 4.9757 -2.9138 -0.7590 H 0 0 0 0 0 0 | |
| 704 5.9670 -1.5142 1.0089 H 0 0 0 0 0 0 | |
| 705 5.7157 0.0772 2.8703 H 0 0 0 0 0 0 | |
| 706 3.4592 0.8618 3.5444 H 0 0 0 0 0 0 | |
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| 755 M END | |
| 756 > <Name> | |
| 757 1-125359 | |
| 758 | |
| 759 > <Family> | |
| 760 A | |
| 761 | |
| 762 > <PC_uM> | |
| 763 3.9 | |
| 764 | |
| 765 > <TG_uM> | |
| 766 0.054 | |
| 767 | |
| 768 > <RL_uM> | |
| 769 0.113 | |
| 770 | |
| 771 > <set> | |
| 772 0 | |
| 773 | |
| 774 $$$$ | |
| 775 1-125850 | |
| 776 Cerius2 12180216023D 1 1.00000 | |
| 777 Structure written by MMmdl. | |
| 778 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 779 -4.3312 1.7534 -0.1287 N 0 0 0 0 0 0 | |
| 780 -4.2220 0.4273 -0.0762 C 0 0 0 0 0 0 | |
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| 786 0.0972 2.9205 -0.9598 C 0 0 0 0 0 0 | |
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| 788 1.6419 4.2564 0.3442 C 0 0 0 0 0 0 | |
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| 798 0.5249 -3.6903 0.9041 C 0 0 0 0 0 0 | |
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| 870 M END | |
| 871 > <Name> | |
| 872 1-125850 | |
| 873 | |
| 874 > <Family> | |
| 875 A | |
| 876 | |
| 877 > <PC_uM> | |
| 878 12.8 | |
| 879 | |
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| 881 0.86 | |
| 882 | |
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| 884 2.06 | |
| 885 | |
| 886 > <set> | |
| 887 2 | |
| 888 | |
| 889 $$$$ | |
| 890 1-211797 | |
| 891 Cerius2 12180216023D 1 1.00000 | |
| 892 Structure written by MMmdl. | |
| 893 28 29 0 0 0 0 0 0 0 0999 V2000 | |
| 894 -2.7833 -0.3549 0.9982 N 0 0 0 0 0 0 | |
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| 901 1.6965 0.4385 1.8596 C 0 0 0 0 0 0 | |
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| 935 8 19 1 0 0 0 | |
| 936 9 10 2 0 0 0 | |
| 937 9 20 1 0 0 0 | |
| 938 10 11 1 0 0 0 | |
| 939 10 15 1 0 0 0 | |
| 940 11 12 2 0 0 0 | |
| 941 11 21 1 0 0 0 | |
| 942 12 22 1 0 0 0 | |
| 943 13 23 1 0 0 0 | |
| 944 13 24 1 0 0 0 | |
| 945 14 25 1 0 0 0 | |
| 946 14 26 1 0 0 0 | |
| 947 16 17 1 0 0 0 | |
| 948 16 27 1 0 0 0 | |
| 949 16 28 1 0 0 0 | |
| 950 17 18 3 0 0 0 | |
| 951 M END | |
| 952 > <Name> | |
| 953 1-211797 | |
| 954 | |
| 955 > <Family> | |
| 956 A | |
| 957 | |
| 958 > <PC_uM> | |
| 959 490 | |
| 960 | |
| 961 > <TG_uM> | |
| 962 >100 | |
| 963 | |
| 964 > <RL_uM> | |
| 965 188 | |
| 966 | |
| 967 > <set> | |
| 968 1 | |
| 969 | |
| 970 $$$$ | |
| 971 1-211804 | |
| 972 Cerius2 12180216023D 1 1.00000 | |
| 973 Structure written by MMmdl. | |
| 974 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| 975 -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 | |
| 976 -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 | |
| 977 -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 | |
| 978 -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 | |
| 979 -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 | |
| 980 -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 | |
| 981 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 | |
| 982 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 | |
| 983 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 | |
| 984 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 | |
| 985 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 | |
| 986 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 | |
| 987 -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 | |
| 988 -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 | |
| 989 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 | |
| 990 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 | |
| 991 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 | |
| 992 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 | |
| 993 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 | |
| 994 1.4196 -0.0561 2.0745 H 0 0 0 0 0 0 | |
| 995 3.5549 1.1635 2.0418 H 0 0 0 0 0 0 | |
| 996 2.7237 2.5405 -1.9551 H 0 0 0 0 0 0 | |
| 997 0.5844 1.3257 -1.9363 H 0 0 0 0 0 0 | |
| 998 -4.0559 -3.1467 -0.1708 H 0 0 0 0 0 0 | |
| 999 -4.8561 -1.6907 0.3859 H 0 0 0 0 0 0 | |
| 1000 -0.9134 2.1532 1.3139 H 0 0 0 0 0 0 | |
| 1001 -2.6155 2.0754 1.1050 H 0 0 0 0 0 0 | |
| 1002 1 2 2 0 0 0 | |
| 1003 1 6 1 0 0 0 | |
| 1004 2 3 1 0 0 0 | |
| 1005 2 13 1 0 0 0 | |
| 1006 3 4 2 0 0 0 | |
| 1007 4 5 1 0 0 0 | |
| 1008 4 16 1 0 0 0 | |
| 1009 5 6 2 0 0 0 | |
| 1010 5 7 1 0 0 0 | |
| 1011 6 14 1 0 0 0 | |
| 1012 7 8 2 0 0 0 | |
| 1013 7 12 1 0 0 0 | |
| 1014 8 9 1 0 0 0 | |
| 1015 8 20 1 0 0 0 | |
| 1016 9 10 2 0 0 0 | |
| 1017 9 21 1 0 0 0 | |
| 1018 10 11 1 0 0 0 | |
| 1019 10 15 1 0 0 0 | |
| 1020 11 12 2 0 0 0 | |
| 1021 11 22 1 0 0 0 | |
| 1022 12 23 1 0 0 0 | |
| 1023 13 24 1 0 0 0 | |
| 1024 13 25 1 0 0 0 | |
| 1025 14 26 1 0 0 0 | |
| 1026 14 27 1 0 0 0 | |
| 1027 16 17 1 0 0 0 | |
| 1028 16 18 1 0 0 0 | |
| 1029 16 19 1 0 0 0 | |
| 1030 M END | |
| 1031 > <Name> | |
| 1032 1-211804 | |
| 1033 | |
| 1034 > <Family> | |
| 1035 A | |
| 1036 | |
| 1037 > <PC_uM> | |
| 1038 >42 | |
| 1039 | |
| 1040 > <TG_uM> | |
| 1041 >42 | |
| 1042 | |
| 1043 > <RL_uM> | |
| 1044 >42 | |
| 1045 | |
| 1046 > <set> | |
| 1047 2 | |
| 1048 | |
| 1049 $$$$ | |
| 1050 1-212329 | |
| 1051 Cerius2 12180216023D 1 1.00000 | |
| 1052 Structure written by MMmdl. | |
| 1053 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 1054 -3.1980 1.4047 1.7629 N 0 0 0 0 0 0 | |
| 1055 -3.0628 0.1100 1.4767 C 0 0 0 0 0 0 | |
| 1056 -1.9199 -0.4608 1.1030 N 0 0 0 0 0 0 | |
| 1057 -0.8197 0.3383 1.0036 C 0 0 0 0 0 0 | |
| 1058 -0.8568 1.7037 1.2830 C 0 0 0 0 0 0 | |
| 1059 -2.1036 2.1832 1.6809 C 0 0 0 0 0 0 | |
| 1060 0.3262 2.5678 1.1695 C 0 0 0 0 0 0 | |
| 1061 1.1944 2.7425 2.2598 C 0 0 0 0 0 0 | |
| 1062 2.3266 3.5551 2.1488 C 0 0 0 0 0 0 | |
| 1063 2.6002 4.2015 0.9460 C 0 0 0 0 0 0 | |
| 1064 1.7508 4.0426 -0.1461 C 0 0 0 0 0 0 | |
| 1065 0.6186 3.2300 -0.0340 C 0 0 0 0 0 0 | |
| 1066 -4.1645 -0.6821 1.5699 N 0 0 0 0 0 0 | |
| 1067 -2.3207 3.5227 1.9492 N 0 0 0 0 0 0 | |
| 1068 3.9941 5.2016 0.8086 Cl 0 0 0 0 0 0 | |
| 1069 0.4806 -0.3275 0.5618 C 0 0 0 0 0 0 | |
| 1070 0.2886 -1.7552 0.3211 N 0 0 0 0 0 0 | |
| 1071 1.2655 -2.6317 -0.0882 C 0 0 0 0 0 0 | |
| 1072 0.9303 -3.9804 -0.2791 C 0 0 0 0 0 0 | |
| 1073 1.8800 -4.9224 -0.6952 C 0 0 0 0 0 0 | |
| 1074 3.1958 -4.5149 -0.9277 C 0 0 0 0 0 0 | |
| 1075 3.5562 -3.1768 -0.7449 C 0 0 0 0 0 0 | |
| 1076 2.5914 -2.2487 -0.3279 C 0 0 0 0 0 0 | |
| 1077 4.2003 -5.4923 -1.3641 N 0 3 0 0 0 0 | |
| 1078 3.8450 -6.6763 -1.5203 O 0 0 0 0 0 0 | |
| 1079 5.3653 -5.0962 -1.5599 O 0 5 0 0 0 0 | |
| 1080 0.9947 2.2449 3.2086 H 0 0 0 0 0 0 | |
| 1081 2.9857 3.6763 3.0054 H 0 0 0 0 0 0 | |
| 1082 1.9582 4.5461 -1.0875 H 0 0 0 0 0 0 | |
| 1083 -0.0376 3.1188 -0.8968 H 0 0 0 0 0 0 | |
| 1084 -4.0915 -1.6657 1.3573 H 0 0 0 0 0 0 | |
| 1085 -5.0471 -0.2806 1.8489 H 0 0 0 0 0 0 | |
| 1086 -3.2610 3.7682 2.2415 H 0 0 0 0 0 0 | |
| 1087 -1.5743 4.0610 2.3764 H 0 0 0 0 0 0 | |
| 1088 1.2302 -0.1926 1.3495 H 0 0 0 0 0 0 | |
| 1089 0.8242 0.1509 -0.3623 H 0 0 0 0 0 0 | |
| 1090 -0.6645 -2.0856 0.4818 H 0 0 0 0 0 0 | |
| 1091 -0.0912 -4.3166 -0.1026 H 0 0 0 0 0 0 | |
| 1092 1.5721 -5.9567 -0.8294 H 0 0 0 0 0 0 | |
| 1093 4.5737 -2.8343 -0.9191 H 0 0 0 0 0 0 | |
| 1094 2.9069 -1.2155 -0.1957 H 0 0 0 0 0 0 | |
| 1095 1 2 2 0 0 0 | |
| 1096 1 6 1 0 0 0 | |
| 1097 2 3 1 0 0 0 | |
| 1098 2 13 1 0 0 0 | |
| 1099 3 4 2 0 0 0 | |
| 1100 4 5 1 0 0 0 | |
| 1101 4 16 1 0 0 0 | |
| 1102 5 6 2 0 0 0 | |
| 1103 5 7 1 0 0 0 | |
| 1104 6 14 1 0 0 0 | |
| 1105 7 8 2 0 0 0 | |
| 1106 7 12 1 0 0 0 | |
| 1107 8 9 1 0 0 0 | |
| 1108 8 27 1 0 0 0 | |
| 1109 9 10 2 0 0 0 | |
| 1110 9 28 1 0 0 0 | |
| 1111 10 11 1 0 0 0 | |
| 1112 10 15 1 0 0 0 | |
| 1113 11 12 2 0 0 0 | |
| 1114 11 29 1 0 0 0 | |
| 1115 12 30 1 0 0 0 | |
| 1116 13 31 1 0 0 0 | |
| 1117 13 32 1 0 0 0 | |
| 1118 14 33 1 0 0 0 | |
| 1119 14 34 1 0 0 0 | |
| 1120 16 17 1 0 0 0 | |
| 1121 16 35 1 0 0 0 | |
| 1122 16 36 1 0 0 0 | |
| 1123 17 18 1 0 0 0 | |
| 1124 17 37 1 0 0 0 | |
| 1125 18 19 2 0 0 0 | |
| 1126 18 23 1 0 0 0 | |
| 1127 19 20 1 0 0 0 | |
| 1128 19 38 1 0 0 0 | |
| 1129 20 21 2 0 0 0 | |
| 1130 20 39 1 0 0 0 | |
| 1131 21 22 1 0 0 0 | |
| 1132 21 24 1 0 0 0 | |
| 1133 22 23 2 0 0 0 | |
| 1134 22 40 1 0 0 0 | |
| 1135 23 41 1 0 0 0 | |
| 1136 24 25 2 0 0 0 | |
| 1137 24 26 1 0 0 0 | |
| 1138 M CHG 2 24 1 26 -1 | |
| 1139 M END | |
| 1140 > <Name> | |
| 1141 1-212329 | |
| 1142 | |
| 1143 > <Family> | |
| 1144 A | |
| 1145 | |
| 1146 > <PC_uM> | |
| 1147 17.000000 | |
| 1148 | |
| 1149 > <TG_uM> | |
| 1150 1.490000 | |
| 1151 | |
| 1152 > <RL_uM> | |
| 1153 1.060000 | |
| 1154 | |
| 1155 > <set> | |
| 1156 1 | |
| 1157 | |
| 1158 $$$$ | |
| 1159 1-302325 | |
| 1160 Cerius2 12180216023D 1 1.00000 | |
| 1161 Structure written by MMmdl. | |
| 1162 32 33 0 0 0 0 0 0 0 0999 V2000 | |
| 1163 -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 | |
| 1164 -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 | |
| 1165 -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 | |
| 1166 -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 | |
| 1167 -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 | |
| 1168 -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 | |
| 1169 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 | |
| 1170 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 | |
| 1171 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 | |
| 1172 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 | |
| 1173 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 | |
| 1174 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 | |
| 1175 -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 | |
| 1176 -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 | |
| 1177 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 | |
| 1178 3.6984 1.3936 1.7679 N 0 3 0 0 0 0 | |
| 1179 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 | |
| 1180 3.4952 2.1556 2.7299 O 0 5 0 0 0 0 | |
| 1181 -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 | |
| 1182 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 | |
| 1183 1.2929 0.3079 1.8711 H 0 0 0 0 0 0 | |
| 1184 2.2900 2.4957 -2.4871 H 0 0 0 0 0 0 | |
| 1185 0.1192 1.4040 -2.1381 H 0 0 0 0 0 0 | |
| 1186 -4.5135 -2.6410 0.3802 H 0 0 0 0 0 0 | |
| 1187 -5.1767 -1.1277 0.9672 H 0 0 0 0 0 0 | |
| 1188 -0.9714 2.5334 1.2788 H 0 0 0 0 0 0 | |
| 1189 -2.6868 2.5411 1.2666 H 0 0 0 0 0 0 | |
| 1190 0.5912 -4.0974 -1.4347 H 0 0 0 0 0 0 | |
| 1191 -1.0731 -3.6010 -1.7797 H 0 0 0 0 0 0 | |
| 1192 -0.6023 -4.0459 -0.1276 H 0 0 0 0 0 0 | |
| 1193 0.9592 -2.1016 -0.0496 H 0 0 0 0 0 0 | |
| 1194 0.4865 -1.6560 -1.7009 H 0 0 0 0 0 0 | |
| 1195 1 2 2 0 0 0 | |
| 1196 1 6 1 0 0 0 | |
| 1197 2 3 1 0 0 0 | |
| 1198 2 13 1 0 0 0 | |
| 1199 3 4 2 0 0 0 | |
| 1200 4 5 1 0 0 0 | |
| 1201 4 20 1 0 0 0 | |
| 1202 5 6 2 0 0 0 | |
| 1203 5 7 1 0 0 0 | |
| 1204 6 14 1 0 0 0 | |
| 1205 7 8 2 0 0 0 | |
| 1206 7 12 1 0 0 0 | |
| 1207 8 9 1 0 0 0 | |
| 1208 8 21 1 0 0 0 | |
| 1209 9 10 2 0 0 0 | |
| 1210 9 16 1 0 0 0 | |
| 1211 10 11 1 0 0 0 | |
| 1212 10 15 1 0 0 0 | |
| 1213 11 12 2 0 0 0 | |
| 1214 11 22 1 0 0 0 | |
| 1215 12 23 1 0 0 0 | |
| 1216 13 24 1 0 0 0 | |
| 1217 13 25 1 0 0 0 | |
| 1218 14 26 1 0 0 0 | |
| 1219 14 27 1 0 0 0 | |
| 1220 16 17 2 0 0 0 | |
| 1221 16 18 1 0 0 0 | |
| 1222 19 20 1 0 0 0 | |
| 1223 19 28 1 0 0 0 | |
| 1224 19 29 1 0 0 0 | |
| 1225 19 30 1 0 0 0 | |
| 1226 20 31 1 0 0 0 | |
| 1227 20 32 1 0 0 0 | |
| 1228 M CHG 2 16 1 18 -1 | |
| 1229 M END | |
| 1230 > <Name> | |
| 1231 1-302325 | |
| 1232 | |
| 1233 > <Family> | |
| 1234 A | |
| 1235 | |
| 1236 > <PC_uM> | |
| 1237 0.850000 | |
| 1238 | |
| 1239 > <TG_uM> | |
| 1240 0.013000 | |
| 1241 | |
| 1242 > <RL_uM> | |
| 1243 0.015000 | |
| 1244 | |
| 1245 > <set> | |
| 1246 1 | |
| 1247 | |
| 1248 $$$$ | |
| 1249 1-319947 | |
| 1250 Cerius2 12180216023D 1 1.00000 | |
| 1251 Structure written by MMmdl. | |
| 1252 32 33 0 0 0 0 0 0 0 0999 V2000 | |
| 1253 -3.5373 -0.3767 1.1921 N 0 0 0 0 0 0 | |
| 1254 -3.5010 -1.6681 0.8705 C 0 0 0 0 0 0 | |
| 1255 -2.4098 -2.3217 0.4733 N 0 0 0 0 0 0 | |
| 1256 -1.2557 -1.6196 0.3890 C 0 0 0 0 0 0 | |
| 1257 -1.1799 -0.2635 0.7018 C 0 0 0 0 0 0 | |
| 1258 -2.3846 0.3054 1.1181 C 0 0 0 0 0 0 | |
| 1259 0.0597 0.5195 0.6047 C 0 0 0 0 0 0 | |
| 1260 1.0179 0.4793 1.6323 C 0 0 0 0 0 0 | |
| 1261 2.2073 1.2196 1.5556 C 0 0 0 0 0 0 | |
| 1262 2.4179 2.0417 0.4352 C 0 0 0 0 0 0 | |
| 1263 1.4732 2.0980 -0.5912 C 0 0 0 0 0 0 | |
| 1264 0.3031 1.3408 -0.5058 C 0 0 0 0 0 0 | |
| 1265 -4.6634 -2.3752 0.9494 N 0 0 0 0 0 0 | |
| 1266 -2.4910 1.6523 1.4280 N 0 0 0 0 0 0 | |
| 1267 3.8387 3.0138 0.2872 Cl 0 0 0 0 0 0 | |
| 1268 0.0292 -2.3698 -1.6326 C 0 0 0 0 0 0 | |
| 1269 -0.0741 -2.4125 -0.1155 C 0 0 0 0 0 0 | |
| 1270 3.1114 1.1404 2.6320 N 0 0 0 0 0 0 | |
| 1271 4.0831 0.3998 2.3803 N 0 3 0 0 0 0 | |
| 1272 4.9672 -0.2855 2.1583 N 0 5 0 0 0 0 | |
| 1273 0.8391 -0.1375 2.5125 H 0 0 0 0 0 0 | |
| 1274 1.6371 2.7348 -1.4574 H 0 0 0 0 0 0 | |
| 1275 -0.4295 1.4025 -1.3103 H 0 0 0 0 0 0 | |
| 1276 -4.6413 -3.3466 0.6956 H 0 0 0 0 0 0 | |
| 1277 -5.4941 -1.8880 1.2336 H 0 0 0 0 0 0 | |
| 1278 -1.7166 2.1048 1.8908 H 0 0 0 0 0 0 | |
| 1279 -3.4270 1.9236 1.7022 H 0 0 0 0 0 0 | |
| 1280 0.8763 -2.9751 -1.9706 H 0 0 0 0 0 0 | |
| 1281 0.1768 -1.3488 -1.9977 H 0 0 0 0 0 0 | |
| 1282 -0.8781 -2.7649 -2.1023 H 0 0 0 0 0 0 | |
| 1283 -0.1909 -3.4564 0.2023 H 0 0 0 0 0 0 | |
| 1284 0.8605 -2.0696 0.3392 H 0 0 0 0 0 0 | |
| 1285 1 2 2 0 0 0 | |
| 1286 1 6 1 0 0 0 | |
| 1287 2 3 1 0 0 0 | |
| 1288 2 13 1 0 0 0 | |
| 1289 3 4 2 0 0 0 | |
| 1290 4 5 1 0 0 0 | |
| 1291 4 17 1 0 0 0 | |
| 1292 5 6 2 0 0 0 | |
| 1293 5 7 1 0 0 0 | |
| 1294 6 14 1 0 0 0 | |
| 1295 7 8 2 0 0 0 | |
| 1296 7 12 1 0 0 0 | |
| 1297 8 9 1 0 0 0 | |
| 1298 8 21 1 0 0 0 | |
| 1299 9 10 2 0 0 0 | |
| 1300 9 18 1 0 0 0 | |
| 1301 10 11 1 0 0 0 | |
| 1302 10 15 1 0 0 0 | |
| 1303 11 12 2 0 0 0 | |
| 1304 11 22 1 0 0 0 | |
| 1305 12 23 1 0 0 0 | |
| 1306 13 24 1 0 0 0 | |
| 1307 13 25 1 0 0 0 | |
| 1308 14 26 1 0 0 0 | |
| 1309 14 27 1 0 0 0 | |
| 1310 16 17 1 0 0 0 | |
| 1311 16 28 1 0 0 0 | |
| 1312 16 29 1 0 0 0 | |
| 1313 16 30 1 0 0 0 | |
| 1314 17 31 1 0 0 0 | |
| 1315 17 32 1 0 0 0 | |
| 1316 18 19 2 0 0 0 | |
| 1317 19 20 2 0 0 0 | |
| 1318 M CHG 2 19 1 20 -1 | |
| 1319 M END | |
| 1320 > <Name> | |
| 1321 1-319947 | |
| 1322 | |
| 1323 > <Family> | |
| 1324 A | |
| 1325 | |
| 1326 > <PC_uM> | |
| 1327 1.330000 | |
| 1328 | |
| 1329 > <TG_uM> | |
| 1330 0.690000 | |
| 1331 | |
| 1332 > <RL_uM> | |
| 1333 0.330000 | |
| 1334 | |
| 1335 > <set> | |
| 1336 2 | |
| 1337 | |
| 1338 $$$$ | |
| 1339 1-319949 | |
| 1340 Cerius2 12180216023D 1 1.00000 | |
| 1341 Structure written by MMmdl. | |
| 1342 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 1343 -4.1839 -1.5055 -1.1301 N 0 0 0 0 0 0 | |
| 1344 -4.2213 -2.7456 -0.6454 C 0 0 0 0 0 0 | |
| 1345 -3.1696 -3.3833 -0.1335 N 0 0 0 0 0 0 | |
| 1346 -1.9843 -2.7228 -0.1020 C 0 0 0 0 0 0 | |
| 1347 -1.8372 -1.4223 -0.5827 C 0 0 0 0 0 0 | |
| 1348 -3.0021 -0.8629 -1.1109 C 0 0 0 0 0 0 | |
| 1349 -0.5619 -0.6922 -0.5461 C 0 0 0 0 0 0 | |
| 1350 0.3906 -0.8518 -1.5587 C 0 0 0 0 0 0 | |
| 1351 1.6078 -0.1453 -1.5032 C 0 0 0 0 0 0 | |
| 1352 1.9360 0.7341 -0.4557 C 0 0 0 0 0 0 | |
| 1353 0.9496 0.8890 0.5359 C 0 0 0 0 0 0 | |
| 1354 -0.2696 0.1957 0.4959 C 0 0 0 0 0 0 | |
| 1355 -5.4099 -3.4062 -0.6718 N 0 0 0 0 0 0 | |
| 1356 -3.0391 0.4338 -1.5918 N 0 0 0 0 0 0 | |
| 1357 3.1228 1.4369 -0.2957 N 0 0 0 0 0 0 | |
| 1358 -0.7666 -3.2727 2.0295 C 0 0 0 0 0 0 | |
| 1359 -0.8467 -3.4943 0.5261 C 0 0 0 0 0 0 | |
| 1360 2.4855 -0.3129 -2.6419 N 0 3 0 0 0 0 | |
| 1361 3.0556 -1.4117 -2.7698 O 0 0 0 0 0 0 | |
| 1362 2.5946 0.6383 -3.4364 O 0 5 0 0 0 0 | |
| 1363 4.4296 0.8107 -0.5209 C 0 0 0 0 0 0 | |
| 1364 5.4652 1.4236 0.4211 C 0 0 0 0 0 0 | |
| 1365 5.4927 2.9455 0.3049 C 0 0 0 0 0 0 | |
| 1366 4.1014 3.5280 0.5396 C 0 0 0 0 0 0 | |
| 1367 3.0671 2.9033 -0.3945 C 0 0 0 0 0 0 | |
| 1368 0.1856 -1.5144 -2.3988 H 0 0 0 0 0 0 | |
| 1369 1.1358 1.5496 1.3831 H 0 0 0 0 0 0 | |
| 1370 -0.9893 0.3560 1.2988 H 0 0 0 0 0 0 | |
| 1371 -5.4662 -4.3465 -0.3100 H 0 0 0 0 0 0 | |
| 1372 -6.2268 -2.9518 -1.0519 H 0 0 0 0 0 0 | |
| 1373 -3.9326 0.7410 -1.9621 H 0 0 0 0 0 0 | |
| 1374 -2.2204 0.8045 -2.0615 H 0 0 0 0 0 0 | |
| 1375 0.0482 -3.8665 2.4557 H 0 0 0 0 0 0 | |
| 1376 -1.6978 -3.5719 2.5227 H 0 0 0 0 0 0 | |
| 1377 -0.5825 -2.2222 2.2737 H 0 0 0 0 0 0 | |
| 1378 0.1098 -3.2482 0.0540 H 0 0 0 0 0 0 | |
| 1379 -1.0029 -4.5636 0.3345 H 0 0 0 0 0 0 | |
| 1380 4.7435 0.9584 -1.5606 H 0 0 0 0 0 0 | |
| 1381 4.3844 -0.2679 -0.3286 H 0 0 0 0 0 0 | |
| 1382 6.4570 1.0151 0.1977 H 0 0 0 0 0 0 | |
| 1383 5.2271 1.1458 1.4557 H 0 0 0 0 0 0 | |
| 1384 5.8501 3.2332 -0.6912 H 0 0 0 0 0 0 | |
| 1385 6.1972 3.3611 1.0339 H 0 0 0 0 0 0 | |
| 1386 4.1236 4.6138 0.3949 H 0 0 0 0 0 0 | |
| 1387 3.8069 3.3473 1.5811 H 0 0 0 0 0 0 | |
| 1388 2.0776 3.2966 -0.1325 H 0 0 0 0 0 0 | |
| 1389 3.2654 3.2004 -1.4319 H 0 0 0 0 0 0 | |
| 1390 1 2 2 0 0 0 | |
| 1391 1 6 1 0 0 0 | |
| 1392 2 3 1 0 0 0 | |
| 1393 2 13 1 0 0 0 | |
| 1394 3 4 2 0 0 0 | |
| 1395 4 5 1 0 0 0 | |
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| 1397 5 6 2 0 0 0 | |
| 1398 5 7 1 0 0 0 | |
| 1399 6 14 1 0 0 0 | |
| 1400 7 8 2 0 0 0 | |
| 1401 7 12 1 0 0 0 | |
| 1402 8 9 1 0 0 0 | |
| 1403 8 26 1 0 0 0 | |
| 1404 9 10 2 0 0 0 | |
| 1405 9 18 1 0 0 0 | |
| 1406 10 11 1 0 0 0 | |
| 1407 10 15 1 0 0 0 | |
| 1408 11 12 2 0 0 0 | |
| 1409 11 27 1 0 0 0 | |
| 1410 12 28 1 0 0 0 | |
| 1411 13 29 1 0 0 0 | |
| 1412 13 30 1 0 0 0 | |
| 1413 14 31 1 0 0 0 | |
| 1414 14 32 1 0 0 0 | |
| 1415 15 21 1 0 0 0 | |
| 1416 15 25 1 0 0 0 | |
| 1417 16 17 1 0 0 0 | |
| 1418 16 33 1 0 0 0 | |
| 1419 16 34 1 0 0 0 | |
| 1420 16 35 1 0 0 0 | |
| 1421 17 36 1 0 0 0 | |
| 1422 17 37 1 0 0 0 | |
| 1423 18 19 2 0 0 0 | |
| 1424 18 20 1 0 0 0 | |
| 1425 21 22 1 0 0 0 | |
| 1426 21 38 1 0 0 0 | |
| 1427 21 39 1 0 0 0 | |
| 1428 22 23 1 0 0 0 | |
| 1429 22 40 1 0 0 0 | |
| 1430 22 41 1 0 0 0 | |
| 1431 23 24 1 0 0 0 | |
| 1432 23 42 1 0 0 0 | |
| 1433 23 43 1 0 0 0 | |
| 1434 24 25 1 0 0 0 | |
| 1435 24 44 1 0 0 0 | |
| 1436 24 45 1 0 0 0 | |
| 1437 25 46 1 0 0 0 | |
| 1438 25 47 1 0 0 0 | |
| 1439 M CHG 2 18 1 20 -1 | |
| 1440 M END | |
| 1441 > <Name> | |
| 1442 1-319949 | |
| 1443 | |
| 1444 > <Family> | |
| 1445 A | |
| 1446 | |
| 1447 > <PC_uM> | |
| 1448 5.050000 | |
| 1449 | |
| 1450 > <TG_uM> | |
| 1451 0.430000 | |
| 1452 | |
| 1453 > <RL_uM> | |
| 1454 0.900000 | |
| 1455 | |
| 1456 > <set> | |
| 1457 1 | |
| 1458 | |
| 1459 $$$$ | |
| 1460 1-330463 | |
| 1461 Cerius2 12180216023D 1 1.00000 | |
| 1462 Structure written by MMmdl. | |
| 1463 31 32 0 0 0 0 0 0 0 0999 V2000 | |
| 1464 -3.0705 0.2108 0.6587 N 0 0 0 0 0 0 | |
| 1465 -3.1463 -1.0845 0.3580 C 0 0 0 0 0 0 | |
| 1466 -2.1156 -1.8210 -0.0549 N 0 0 0 0 0 0 | |
| 1467 -0.9110 -1.2124 -0.1804 C 0 0 0 0 0 0 | |
| 1468 -0.7244 0.1394 0.1136 C 0 0 0 0 0 0 | |
| 1469 -1.8698 0.8067 0.5503 C 0 0 0 0 0 0 | |
| 1470 0.5753 0.8151 -0.0323 C 0 0 0 0 0 0 | |
| 1471 1.4703 0.9073 1.0485 C 0 0 0 0 0 0 | |
| 1472 2.7025 1.5570 0.8862 C 0 0 0 0 0 0 | |
| 1473 3.0641 2.1166 -0.3334 C 0 0 0 0 0 0 | |
| 1474 2.1830 2.0311 -1.4132 C 0 0 0 0 0 0 | |
| 1475 0.9490 1.3870 -1.2615 C 0 0 0 0 0 0 | |
| 1476 -4.3544 -1.6982 0.4771 N 0 0 0 0 0 0 | |
| 1477 -1.8663 2.1613 0.8309 N 0 0 0 0 0 0 | |
| 1478 4.5753 2.9170 -0.5515 Cl 0 0 0 0 0 0 | |
| 1479 -0.1082 -3.5329 -0.9130 C 0 0 0 0 0 0 | |
| 1480 0.2409 -2.0687 -0.6698 C 0 0 0 0 0 0 | |
| 1481 3.5772 1.6454 1.9589 N 0 3 0 0 0 0 | |
| 1482 4.2616 1.7097 2.8125 N 0 0 0 0 0 0 | |
| 1483 1.2100 0.4765 2.0144 H 0 0 0 0 0 0 | |
| 1484 2.4435 2.4635 -2.3772 H 0 0 0 0 0 0 | |
| 1485 0.2746 1.3364 -2.1167 H 0 0 0 0 0 0 | |
| 1486 -4.4394 -2.6788 0.2552 H 0 0 0 0 0 0 | |
| 1487 -5.1563 -1.1693 0.7859 H 0 0 0 0 0 0 | |
| 1488 -1.0407 2.5747 1.2493 H 0 0 0 0 0 0 | |
| 1489 -2.7516 2.5464 1.1446 H 0 0 0 0 0 0 | |
| 1490 0.7761 -4.0779 -1.2586 H 0 0 0 0 0 0 | |
| 1491 -0.8862 -3.6350 -1.6771 H 0 0 0 0 0 0 | |
| 1492 -0.4638 -4.0143 0.0042 H 0 0 0 0 0 0 | |
| 1493 1.0490 -2.0311 0.0703 H 0 0 0 0 0 0 | |
| 1494 0.6198 -1.6476 -1.6083 H 0 0 0 0 0 0 | |
| 1495 1 2 2 0 0 0 | |
| 1496 1 6 1 0 0 0 | |
| 1497 2 3 1 0 0 0 | |
| 1498 2 13 1 0 0 0 | |
| 1499 3 4 2 0 0 0 | |
| 1500 4 5 1 0 0 0 | |
| 1501 4 17 1 0 0 0 | |
| 1502 5 6 2 0 0 0 | |
| 1503 5 7 1 0 0 0 | |
| 1504 6 14 1 0 0 0 | |
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| 1512 10 15 1 0 0 0 | |
| 1513 11 12 2 0 0 0 | |
| 1514 11 21 1 0 0 0 | |
| 1515 12 22 1 0 0 0 | |
| 1516 13 23 1 0 0 0 | |
| 1517 13 24 1 0 0 0 | |
| 1518 14 25 1 0 0 0 | |
| 1519 14 26 1 0 0 0 | |
| 1520 16 17 1 0 0 0 | |
| 1521 16 27 1 0 0 0 | |
| 1522 16 28 1 0 0 0 | |
| 1523 16 29 1 0 0 0 | |
| 1524 17 30 1 0 0 0 | |
| 1525 17 31 1 0 0 0 | |
| 1526 18 19 3 0 0 0 | |
| 1527 M CHG 1 18 1 | |
| 1528 M END | |
| 1529 > <Name> | |
| 1530 1-330463 | |
| 1531 | |
| 1532 > <Family> | |
| 1533 A | |
| 1534 | |
| 1535 > <PC_uM> | |
| 1536 0.190000 | |
| 1537 | |
| 1538 > <TG_uM> | |
| 1539 0.023000 | |
| 1540 | |
| 1541 > <RL_uM> | |
| 1542 0.032000 | |
| 1543 | |
| 1544 > <set> | |
| 1545 1 | |
| 1546 | |
| 1547 $$$$ | |
| 1548 1-330465 | |
| 1549 Cerius2 12180216023D 1 1.00000 | |
| 1550 Structure written by MMmdl. | |
| 1551 40 41 0 0 0 0 0 0 0 0999 V2000 | |
| 1552 -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 | |
| 1553 -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 | |
| 1554 -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 | |
| 1555 -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 | |
| 1556 -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 | |
| 1557 -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 | |
| 1558 -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 | |
| 1559 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 | |
| 1560 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 | |
| 1561 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 | |
| 1562 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 | |
| 1563 -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 | |
| 1564 -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 | |
| 1565 -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 | |
| 1566 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 | |
| 1567 -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 | |
| 1568 -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 | |
| 1569 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 | |
| 1570 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 | |
| 1571 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 | |
| 1572 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 | |
| 1573 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 | |
| 1574 0.5931 -0.8457 1.7277 H 0 0 0 0 0 0 | |
| 1575 1.1245 2.7532 -1.6493 H 0 0 0 0 0 0 | |
| 1576 -1.1041 1.8100 -1.2195 H 0 0 0 0 0 0 | |
| 1577 -5.7622 -2.5416 0.8223 H 0 0 0 0 0 0 | |
| 1578 -6.1001 -1.2047 1.9053 H 0 0 0 0 0 0 | |
| 1579 -1.4264 1.8155 2.3478 H 0 0 0 0 0 0 | |
| 1580 -3.1031 1.9826 2.6736 H 0 0 0 0 0 0 | |
| 1581 -1.0272 -2.2805 -3.1626 H 0 0 0 0 0 0 | |
| 1582 -1.3193 -0.6245 -2.6089 H 0 0 0 0 0 0 | |
| 1583 -2.6697 -1.7574 -2.7520 H 0 0 0 0 0 0 | |
| 1584 -1.6707 -3.1897 -0.9614 H 0 0 0 0 0 0 | |
| 1585 -0.3230 -2.0938 -0.7906 H 0 0 0 0 0 0 | |
| 1586 5.9659 -1.5334 3.2007 H 0 0 0 0 0 0 | |
| 1587 4.7866 -0.2148 3.2130 H 0 0 0 0 0 0 | |
| 1588 6.0297 -0.2892 1.9193 H 0 0 0 0 0 0 | |
| 1589 5.4362 -3.5221 2.0073 H 0 0 0 0 0 0 | |
| 1590 5.7828 -2.7023 0.4518 H 0 0 0 0 0 0 | |
| 1591 4.2032 -3.4985 0.7241 H 0 0 0 0 0 0 | |
| 1592 1 2 2 0 0 0 | |
| 1593 1 6 1 0 0 0 | |
| 1594 2 3 1 0 0 0 | |
| 1595 2 13 1 0 0 0 | |
| 1596 3 4 2 0 0 0 | |
| 1597 4 5 1 0 0 0 | |
| 1598 4 17 1 0 0 0 | |
| 1599 5 6 2 0 0 0 | |
| 1600 5 7 1 0 0 0 | |
| 1601 6 14 1 0 0 0 | |
| 1602 7 8 2 0 0 0 | |
| 1603 7 12 1 0 0 0 | |
| 1604 8 9 1 0 0 0 | |
| 1605 8 23 1 0 0 0 | |
| 1606 9 10 2 0 0 0 | |
| 1607 9 18 1 0 0 0 | |
| 1608 10 11 1 0 0 0 | |
| 1609 10 15 1 0 0 0 | |
| 1610 11 12 2 0 0 0 | |
| 1611 11 24 1 0 0 0 | |
| 1612 12 25 1 0 0 0 | |
| 1613 13 26 1 0 0 0 | |
| 1614 13 27 1 0 0 0 | |
| 1615 14 28 1 0 0 0 | |
| 1616 14 29 1 0 0 0 | |
| 1617 16 17 1 0 0 0 | |
| 1618 16 30 1 0 0 0 | |
| 1619 16 31 1 0 0 0 | |
| 1620 16 32 1 0 0 0 | |
| 1621 17 33 1 0 0 0 | |
| 1622 17 34 1 0 0 0 | |
| 1623 18 19 2 0 0 0 | |
| 1624 19 20 1 0 0 0 | |
| 1625 20 21 1 0 0 0 | |
| 1626 20 22 1 0 0 0 | |
| 1627 21 35 1 0 0 0 | |
| 1628 21 36 1 0 0 0 | |
| 1629 21 37 1 0 0 0 | |
| 1630 22 38 1 0 0 0 | |
| 1631 22 39 1 0 0 0 | |
| 1632 22 40 1 0 0 0 | |
| 1633 M END | |
| 1634 > <Name> | |
| 1635 1-330465 | |
| 1636 | |
| 1637 > <Family> | |
| 1638 A | |
| 1639 | |
| 1640 > <PC_uM> | |
| 1641 2.800000 | |
| 1642 | |
| 1643 > <TG_uM> | |
| 1644 0.310000 | |
| 1645 | |
| 1646 > <RL_uM> | |
| 1647 18.900000 | |
| 1648 | |
| 1649 > <set> | |
| 1650 0 | |
| 1651 | |
| 1652 $$$$ | |
| 1653 1-372950 | |
| 1654 Cerius2 12180216023D 1 1.00000 | |
| 1655 Structure written by MMmdl. | |
| 1656 41 42 0 0 0 0 0 0 0 0999 V2000 | |
| 1657 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 | |
| 1658 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 | |
| 1659 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 | |
| 1660 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 | |
| 1661 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 | |
| 1662 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 | |
| 1663 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 | |
| 1664 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 | |
| 1665 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 | |
| 1666 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 | |
| 1667 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 | |
| 1668 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 | |
| 1669 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 | |
| 1670 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 | |
| 1671 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 | |
| 1672 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 | |
| 1673 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 | |
| 1674 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 | |
| 1675 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 | |
| 1676 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 | |
| 1677 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 | |
| 1678 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 | |
| 1679 0.5922 -1.6897 0.0818 H 0 0 0 0 0 0 | |
| 1680 1.0968 2.9908 -1.4961 H 0 0 0 0 0 0 | |
| 1681 -1.1515 2.0286 -1.2447 H 0 0 0 0 0 0 | |
| 1682 -5.9206 -2.6438 -0.7641 H 0 0 0 0 0 0 | |
| 1683 -6.0729 -1.8888 0.8111 H 0 0 0 0 0 0 | |
| 1684 -1.1779 0.5178 1.9968 H 0 0 0 0 0 0 | |
| 1685 -2.8062 0.5772 2.5357 H 0 0 0 0 0 0 | |
| 1686 -1.5206 -0.8364 -4.7355 H 0 0 0 0 0 0 | |
| 1687 -1.6481 0.4297 -3.5049 H 0 0 0 0 0 0 | |
| 1688 -3.0831 -0.4910 -3.9745 H 0 0 0 0 0 0 | |
| 1689 -2.0482 -2.5824 -3.0738 H 0 0 0 0 0 0 | |
| 1690 -0.6156 -1.7074 -2.5963 H 0 0 0 0 0 0 | |
| 1691 3.1325 -0.1112 1.8472 H 0 0 0 0 0 0 | |
| 1692 6.2466 -2.8582 1.2919 H 0 0 0 0 0 0 | |
| 1693 5.4668 -2.2576 -0.1713 H 0 0 0 0 0 0 | |
| 1694 4.6398 -3.4628 0.8443 H 0 0 0 0 0 0 | |
| 1695 6.0882 -1.5696 3.1677 H 0 0 0 0 0 0 | |
| 1696 4.4649 -2.1378 3.6215 H 0 0 0 0 0 0 | |
| 1697 4.7909 -0.4023 3.4206 H 0 0 0 0 0 0 | |
| 1698 1 2 2 0 0 0 | |
| 1699 1 6 1 0 0 0 | |
| 1700 2 3 1 0 0 0 | |
| 1701 2 13 1 0 0 0 | |
| 1702 3 4 2 0 0 0 | |
| 1703 4 5 1 0 0 0 | |
| 1704 4 17 1 0 0 0 | |
| 1705 5 6 2 0 0 0 | |
| 1706 5 7 1 0 0 0 | |
| 1707 6 14 1 0 0 0 | |
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| 1723 16 17 1 0 0 0 | |
| 1724 16 30 1 0 0 0 | |
| 1725 16 31 1 0 0 0 | |
| 1726 16 32 1 0 0 0 | |
| 1727 17 33 1 0 0 0 | |
| 1728 17 34 1 0 0 0 | |
| 1729 18 19 2 0 0 0 | |
| 1730 19 20 1 0 0 0 | |
| 1731 19 35 1 0 0 0 | |
| 1732 20 21 1 0 0 0 | |
| 1733 20 22 1 0 0 0 | |
| 1734 21 36 1 0 0 0 | |
| 1735 21 37 1 0 0 0 | |
| 1736 21 38 1 0 0 0 | |
| 1737 22 39 1 0 0 0 | |
| 1738 22 40 1 0 0 0 | |
| 1739 22 41 1 0 0 0 | |
| 1740 M END | |
| 1741 > <Name> | |
| 1742 1-372950 | |
| 1743 | |
| 1744 > <Family> | |
| 1745 A | |
| 1746 | |
| 1747 > <PC_uM> | |
| 1748 10.600000 | |
| 1749 | |
| 1750 > <TG_uM> | |
| 1751 1.600000 | |
| 1752 | |
| 1753 > <RL_uM> | |
| 1754 3.500000 | |
| 1755 | |
| 1756 > <set> | |
| 1757 1 | |
| 1758 | |
| 1759 $$$$ | |
| 1760 1-372955 | |
| 1761 Cerius2 12180216023D 1 1.00000 | |
| 1762 Structure written by MMmdl. | |
| 1763 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 1764 -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 | |
| 1765 -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 | |
| 1766 -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 | |
| 1767 -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 | |
| 1768 -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 | |
| 1769 -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 | |
| 1770 -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 | |
| 1771 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 | |
| 1772 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 | |
| 1773 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 | |
| 1774 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 | |
| 1775 -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 | |
| 1776 -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 | |
| 1777 -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 | |
| 1778 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 | |
| 1779 -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 | |
| 1780 -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 | |
| 1781 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 | |
| 1782 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 | |
| 1783 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 | |
| 1784 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 | |
| 1785 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 | |
| 1786 0.1989 -1.3790 -2.4114 H 0 0 0 0 0 0 | |
| 1787 2.2879 -0.1548 -2.2648 H 0 0 0 0 0 0 | |
| 1788 1.0354 1.5244 1.5078 H 0 0 0 0 0 0 | |
| 1789 -1.0749 0.3229 1.3377 H 0 0 0 0 0 0 | |
| 1790 -5.4633 -4.3591 -0.5826 H 0 0 0 0 0 0 | |
| 1791 -6.2322 -2.9383 -1.2638 H 0 0 0 0 0 0 | |
| 1792 -2.2612 0.9201 -2.0022 H 0 0 0 0 0 0 | |
| 1793 -3.9762 0.8291 -1.9469 H 0 0 0 0 0 0 | |
| 1794 -0.0008 -3.9476 2.2959 H 0 0 0 0 0 0 | |
| 1795 -1.7513 -3.6780 2.3501 H 0 0 0 0 0 0 | |
| 1796 -0.6498 -2.3040 2.1875 H 0 0 0 0 0 0 | |
| 1797 0.0893 -3.2071 -0.0700 H 0 0 0 0 0 0 | |
| 1798 -1.0099 -4.5486 0.1259 H 0 0 0 0 0 0 | |
| 1799 4.1866 1.4275 -2.0322 H 0 0 0 0 0 0 | |
| 1800 4.2933 -0.0299 -1.0229 H 0 0 0 0 0 0 | |
| 1801 6.3851 1.3011 -0.9386 H 0 0 0 0 0 0 | |
| 1802 5.6381 1.0769 0.6430 H 0 0 0 0 0 0 | |
| 1803 5.4805 3.5900 -1.0917 H 0 0 0 0 0 0 | |
| 1804 6.3783 3.4047 0.4162 H 0 0 0 0 0 0 | |
| 1805 4.1909 4.5647 0.7694 H 0 0 0 0 0 0 | |
| 1806 4.3022 3.0585 1.6809 H 0 0 0 0 0 0 | |
| 1807 2.1156 3.2349 0.6329 H 0 0 0 0 0 0 | |
| 1808 2.8146 3.4821 -0.9646 H 0 0 0 0 0 0 | |
| 1809 1 2 2 0 0 0 | |
| 1810 1 6 1 0 0 0 | |
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| 1851 21 22 1 0 0 0 | |
| 1852 21 42 1 0 0 0 | |
| 1853 21 43 1 0 0 0 | |
| 1854 22 44 1 0 0 0 | |
| 1855 22 45 1 0 0 0 | |
| 1856 M END | |
| 1857 > <Name> | |
| 1858 1-372955 | |
| 1859 | |
| 1860 > <Family> | |
| 1861 A | |
| 1862 | |
| 1863 > <PC_uM> | |
| 1864 12.000000 | |
| 1865 | |
| 1866 > <TG_uM> | |
| 1867 67.600000 | |
| 1868 | |
| 1869 > <RL_uM> | |
| 1870 0.940000 | |
| 1871 | |
| 1872 > <set> | |
| 1873 2 | |
| 1874 | |
| 1875 $$$$ | |
| 1876 1-382035 | |
| 1877 Cerius2 12180216023D 1 1.00000 | |
| 1878 Structure written by MMmdl. | |
| 1879 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 1880 -4.3933 -0.7509 1.8654 N 0 0 0 0 0 0 | |
| 1881 -5.0289 -1.3380 0.8524 C 0 0 0 0 0 0 | |
| 1882 -4.5754 -1.3736 -0.4002 N 0 0 0 0 0 0 | |
| 1883 -3.3918 -0.7673 -0.6629 C 0 0 0 0 0 0 | |
| 1884 -2.6452 -0.1296 0.3290 C 0 0 0 0 0 0 | |
| 1885 -3.2087 -0.1701 1.6048 C 0 0 0 0 0 0 | |
| 1886 -1.3604 0.5329 0.0556 C 0 0 0 0 0 0 | |
| 1887 -0.1606 -0.2103 0.0388 C 0 0 0 0 0 0 | |
| 1888 1.0870 0.3857 -0.2253 C 0 0 0 0 0 0 | |
| 1889 1.0801 1.7693 -0.4753 C 0 0 0 0 0 0 | |
| 1890 -0.0912 2.5367 -0.4649 C 0 0 0 0 0 0 | |
| 1891 -1.3083 1.9122 -0.1986 C 0 0 0 0 0 0 | |
| 1892 -6.2205 -1.9410 1.1105 N 0 0 0 0 0 0 | |
| 1893 -2.6151 0.4537 2.6877 N 0 0 0 0 0 0 | |
| 1894 -3.8510 -1.4904 -3.0777 C 0 0 0 0 0 0 | |
| 1895 -2.9022 -0.8097 -2.0975 C 0 0 0 0 0 0 | |
| 1896 2.2573 -0.3863 -0.2697 N 0 0 0 0 0 0 | |
| 1897 2.5556 -0.9313 -1.6000 C 0 0 0 0 0 0 | |
| 1898 2.5086 -1.2735 0.8814 C 0 0 0 0 0 0 | |
| 1899 3.9924 -1.5018 1.0828 C 0 0 0 0 0 0 | |
| 1900 4.5460 -2.7824 0.9349 C 0 0 0 0 0 0 | |
| 1901 5.9136 -2.9898 1.1262 C 0 0 0 0 0 0 | |
| 1902 6.7415 -1.9220 1.4686 C 0 0 0 0 0 0 | |
| 1903 6.2037 -0.6454 1.6209 C 0 0 0 0 0 0 | |
| 1904 4.8368 -0.4357 1.4299 C 0 0 0 0 0 0 | |
| 1905 2.3234 2.4668 -0.7226 N 0 3 0 0 0 0 | |
| 1906 2.6256 2.6998 -1.9075 O 0 0 0 0 0 0 | |
| 1907 2.9899 2.8277 0.2646 O 0 5 0 0 0 0 | |
| 1908 -0.2121 -1.2839 0.2207 H 0 0 0 0 0 0 | |
| 1909 -0.0613 3.6071 -0.6551 H 0 0 0 0 0 0 | |
| 1910 -2.2198 2.5091 -0.1873 H 0 0 0 0 0 0 | |
| 1911 -6.7219 -2.3949 0.3619 H 0 0 0 0 0 0 | |
| 1912 -6.5933 -1.9322 2.0482 H 0 0 0 0 0 0 | |
| 1913 -1.6025 0.4719 2.7443 H 0 0 0 0 0 0 | |
| 1914 -3.1014 0.3569 3.5731 H 0 0 0 0 0 0 | |
| 1915 -3.4250 -1.4744 -4.0862 H 0 0 0 0 0 0 | |
| 1916 -4.8196 -0.9805 -3.1125 H 0 0 0 0 0 0 | |
| 1917 -4.0241 -2.5362 -2.8024 H 0 0 0 0 0 0 | |
| 1918 -1.9431 -1.3397 -2.1274 H 0 0 0 0 0 0 | |
| 1919 -2.7343 0.2164 -2.4453 H 0 0 0 0 0 0 | |
| 1920 1.8597 -1.7388 -1.8541 H 0 0 0 0 0 0 | |
| 1921 3.5736 -1.3314 -1.6398 H 0 0 0 0 0 0 | |
| 1922 2.4877 -0.1580 -2.3731 H 0 0 0 0 0 0 | |
| 1923 1.9867 -2.2289 0.7421 H 0 0 0 0 0 0 | |
| 1924 2.1205 -0.8297 1.8085 H 0 0 0 0 0 0 | |
| 1925 3.9148 -3.6289 0.6667 H 0 0 0 0 0 0 | |
| 1926 6.3339 -3.9871 1.0072 H 0 0 0 0 0 0 | |
| 1927 7.8077 -2.0851 1.6164 H 0 0 0 0 0 0 | |
| 1928 6.8496 0.1894 1.8877 H 0 0 0 0 0 0 | |
| 1929 4.4277 0.5671 1.5487 H 0 0 0 0 0 0 | |
| 1930 1 2 2 0 0 0 | |
| 1931 1 6 1 0 0 0 | |
| 1932 2 3 1 0 0 0 | |
| 1933 2 13 1 0 0 0 | |
| 1934 3 4 2 0 0 0 | |
| 1935 4 5 1 0 0 0 | |
| 1936 4 16 1 0 0 0 | |
| 1937 5 6 2 0 0 0 | |
| 1938 5 7 1 0 0 0 | |
| 1939 6 14 1 0 0 0 | |
| 1940 7 8 2 0 0 0 | |
| 1941 7 12 1 0 0 0 | |
| 1942 8 9 1 0 0 0 | |
| 1943 8 29 1 0 0 0 | |
| 1944 9 10 2 0 0 0 | |
| 1945 9 17 1 0 0 0 | |
| 1946 10 11 1 0 0 0 | |
| 1947 10 26 1 0 0 0 | |
| 1948 11 12 2 0 0 0 | |
| 1949 11 30 1 0 0 0 | |
| 1950 12 31 1 0 0 0 | |
| 1951 13 32 1 0 0 0 | |
| 1952 13 33 1 0 0 0 | |
| 1953 14 34 1 0 0 0 | |
| 1954 14 35 1 0 0 0 | |
| 1955 15 16 1 0 0 0 | |
| 1956 15 36 1 0 0 0 | |
| 1957 15 37 1 0 0 0 | |
| 1958 15 38 1 0 0 0 | |
| 1959 16 39 1 0 0 0 | |
| 1960 16 40 1 0 0 0 | |
| 1961 17 18 1 0 0 0 | |
| 1962 17 19 1 0 0 0 | |
| 1963 18 41 1 0 0 0 | |
| 1964 18 42 1 0 0 0 | |
| 1965 18 43 1 0 0 0 | |
| 1966 19 20 1 0 0 0 | |
| 1967 19 44 1 0 0 0 | |
| 1968 19 45 1 0 0 0 | |
| 1969 20 21 2 0 0 0 | |
| 1970 20 25 1 0 0 0 | |
| 1971 21 22 1 0 0 0 | |
| 1972 21 46 1 0 0 0 | |
| 1973 22 23 2 0 0 0 | |
| 1974 22 47 1 0 0 0 | |
| 1975 23 24 1 0 0 0 | |
| 1976 23 48 1 0 0 0 | |
| 1977 24 25 2 0 0 0 | |
| 1978 24 49 1 0 0 0 | |
| 1979 25 50 1 0 0 0 | |
| 1980 26 27 2 0 0 0 | |
| 1981 26 28 1 0 0 0 | |
| 1982 M CHG 2 26 1 28 -1 | |
| 1983 M END | |
| 1984 > <Name> | |
| 1985 1-382035 | |
| 1986 | |
| 1987 > <Family> | |
| 1988 A | |
| 1989 | |
| 1990 > <PC_uM> | |
| 1991 1.600000 | |
| 1992 | |
| 1993 > <TG_uM> | |
| 1994 0.091000 | |
| 1995 | |
| 1996 > <RL_uM> | |
| 1997 0.003200 | |
| 1998 | |
| 1999 > <set> | |
| 2000 1 | |
| 2001 | |
| 2002 $$$$ | |
| 2003 1-382036 | |
| 2004 Cerius2 12180216023D 1 1.00000 | |
| 2005 Structure written by MMmdl. | |
| 2006 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 2007 -4.4282 -0.6396 1.8623 N 0 0 0 0 0 0 | |
| 2008 -5.0368 -1.2863 0.8693 C 0 0 0 0 0 0 | |
| 2009 -4.5593 -1.3788 -0.3711 N 0 0 0 0 0 0 | |
| 2010 -3.3783 -0.7710 -0.6422 C 0 0 0 0 0 0 | |
| 2011 -2.6567 -0.0762 0.3299 C 0 0 0 0 0 0 | |
| 2012 -3.2457 -0.0573 1.5948 C 0 0 0 0 0 0 | |
| 2013 -1.3722 0.5824 0.0466 C 0 0 0 0 0 0 | |
| 2014 -0.1725 -0.1515 0.0504 C 0 0 0 0 0 0 | |
| 2015 1.0649 0.4526 -0.2372 C 0 0 0 0 0 0 | |
| 2016 1.0954 1.8430 -0.5094 C 0 0 0 0 0 0 | |
| 2017 -0.0991 2.5687 -0.5392 C 0 0 0 0 0 0 | |
| 2018 -1.3184 1.9495 -0.2531 C 0 0 0 0 0 0 | |
| 2019 -6.2249 -1.8925 1.1355 N 0 0 0 0 0 0 | |
| 2020 -2.6829 0.6292 2.6555 N 0 0 0 0 0 0 | |
| 2021 -3.8024 -1.5895 -3.0326 C 0 0 0 0 0 0 | |
| 2022 -2.8622 -0.8807 -2.0640 C 0 0 0 0 0 0 | |
| 2023 2.2572 -0.2977 -0.2774 N 0 0 0 0 0 0 | |
| 2024 2.6286 -0.7264 -1.6290 C 0 0 0 0 0 0 | |
| 2025 2.4843 -1.2538 0.8169 C 0 0 0 0 0 0 | |
| 2026 3.9636 -1.4764 1.0610 C 0 0 0 0 0 0 | |
| 2027 4.5291 -2.7519 0.9109 C 0 0 0 0 0 0 | |
| 2028 5.8895 -2.9565 1.1506 C 0 0 0 0 0 0 | |
| 2029 6.6977 -1.8915 1.5451 C 0 0 0 0 0 0 | |
| 2030 6.1480 -0.6204 1.7012 C 0 0 0 0 0 0 | |
| 2031 4.7884 -0.4135 1.4622 C 0 0 0 0 0 0 | |
| 2032 2.2904 2.4725 -0.8502 N 0 0 0 0 0 0 | |
| 2033 -0.2138 -1.2200 0.2567 H 0 0 0 0 0 0 | |
| 2034 -0.0888 3.6299 -0.7802 H 0 0 0 0 0 0 | |
| 2035 -2.2302 2.5454 -0.2723 H 0 0 0 0 0 0 | |
| 2036 -6.7039 -2.3937 0.4024 H 0 0 0 0 0 0 | |
| 2037 -6.6132 -1.8464 2.0657 H 0 0 0 0 0 0 | |
| 2038 -1.6718 0.6704 2.7271 H 0 0 0 0 0 0 | |
| 2039 -3.1844 0.5712 3.5357 H 0 0 0 0 0 0 | |
| 2040 -3.3607 -1.6162 -4.0340 H 0 0 0 0 0 0 | |
| 2041 -4.7653 -1.0725 -3.1022 H 0 0 0 0 0 0 | |
| 2042 -3.9903 -2.6225 -2.7208 H 0 0 0 0 0 0 | |
| 2043 -1.9101 -1.4238 -2.0523 H 0 0 0 0 0 0 | |
| 2044 -2.6744 0.1270 -2.4526 H 0 0 0 0 0 0 | |
| 2045 1.9664 -1.5281 -1.9748 H 0 0 0 0 0 0 | |
| 2046 3.6568 -1.1012 -1.6514 H 0 0 0 0 0 0 | |
| 2047 2.5772 0.0981 -2.3487 H 0 0 0 0 0 0 | |
| 2048 1.9851 -2.2051 0.5934 H 0 0 0 0 0 0 | |
| 2049 2.0577 -0.8803 1.7577 H 0 0 0 0 0 0 | |
| 2050 3.9125 -3.5962 0.6046 H 0 0 0 0 0 0 | |
| 2051 6.3190 -3.9497 1.0298 H 0 0 0 0 0 0 | |
| 2052 7.7579 -2.0530 1.7320 H 0 0 0 0 0 0 | |
| 2053 6.7787 0.2117 2.0092 H 0 0 0 0 0 0 | |
| 2054 4.3675 0.5841 1.5853 H 0 0 0 0 0 0 | |
| 2055 2.3637 3.4848 -0.8489 H 0 0 0 0 0 0 | |
| 2056 3.1441 1.9456 -0.6745 H 0 0 0 0 0 0 | |
| 2057 1 2 2 0 0 0 | |
| 2058 1 6 1 0 0 0 | |
| 2059 2 3 1 0 0 0 | |
| 2060 2 13 1 0 0 0 | |
| 2061 3 4 2 0 0 0 | |
| 2062 4 5 1 0 0 0 | |
| 2063 4 16 1 0 0 0 | |
| 2064 5 6 2 0 0 0 | |
| 2065 5 7 1 0 0 0 | |
| 2066 6 14 1 0 0 0 | |
| 2067 7 8 2 0 0 0 | |
| 2068 7 12 1 0 0 0 | |
| 2069 8 9 1 0 0 0 | |
| 2070 8 27 1 0 0 0 | |
| 2071 9 10 2 0 0 0 | |
| 2072 9 17 1 0 0 0 | |
| 2073 10 11 1 0 0 0 | |
| 2074 10 26 1 0 0 0 | |
| 2075 11 12 2 0 0 0 | |
| 2076 11 28 1 0 0 0 | |
| 2077 12 29 1 0 0 0 | |
| 2078 13 30 1 0 0 0 | |
| 2079 13 31 1 0 0 0 | |
| 2080 14 32 1 0 0 0 | |
| 2081 14 33 1 0 0 0 | |
| 2082 15 16 1 0 0 0 | |
| 2083 15 34 1 0 0 0 | |
| 2084 15 35 1 0 0 0 | |
| 2085 15 36 1 0 0 0 | |
| 2086 16 37 1 0 0 0 | |
| 2087 16 38 1 0 0 0 | |
| 2088 17 18 1 0 0 0 | |
| 2089 17 19 1 0 0 0 | |
| 2090 18 39 1 0 0 0 | |
| 2091 18 40 1 0 0 0 | |
| 2092 18 41 1 0 0 0 | |
| 2093 19 20 1 0 0 0 | |
| 2094 19 42 1 0 0 0 | |
| 2095 19 43 1 0 0 0 | |
| 2096 20 21 2 0 0 0 | |
| 2097 20 25 1 0 0 0 | |
| 2098 21 22 1 0 0 0 | |
| 2099 21 44 1 0 0 0 | |
| 2100 22 23 2 0 0 0 | |
| 2101 22 45 1 0 0 0 | |
| 2102 23 24 1 0 0 0 | |
| 2103 23 46 1 0 0 0 | |
| 2104 24 25 2 0 0 0 | |
| 2105 24 47 1 0 0 0 | |
| 2106 25 48 1 0 0 0 | |
| 2107 26 49 1 0 0 0 | |
| 2108 26 50 1 0 0 0 | |
| 2109 M END | |
| 2110 > <Name> | |
| 2111 1-382036 | |
| 2112 | |
| 2113 > <Family> | |
| 2114 A | |
| 2115 | |
| 2116 > <PC_uM> | |
| 2117 3.600000 | |
| 2118 | |
| 2119 > <TG_uM> | |
| 2120 0.015000 | |
| 2121 | |
| 2122 > <RL_uM> | |
| 2123 0.022000 | |
| 2124 | |
| 2125 > <set> | |
| 2126 2 | |
| 2127 | |
| 2128 $$$$ | |
| 2129 1-382042 | |
| 2130 Cerius2 12180216023D 1 1.00000 | |
| 2131 Structure written by MMmdl. | |
| 2132 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 2133 -4.6808 -0.8982 1.3863 N 0 0 0 0 0 0 | |
| 2134 -5.1151 -1.6515 0.3772 C 0 0 0 0 0 0 | |
| 2135 -4.4796 -1.7888 -0.7856 N 0 0 0 0 0 0 | |
| 2136 -3.3113 -1.1171 -0.9495 C 0 0 0 0 0 0 | |
| 2137 -2.7674 -0.3048 0.0447 C 0 0 0 0 0 0 | |
| 2138 -3.5139 -0.2492 1.2226 C 0 0 0 0 0 0 | |
| 2139 -1.4994 0.4225 -0.1188 C 0 0 0 0 0 0 | |
| 2140 -0.2749 -0.1986 0.2057 C 0 0 0 0 0 0 | |
| 2141 0.9639 0.4510 0.0409 C 0 0 0 0 0 0 | |
| 2142 0.9253 1.7585 -0.4707 C 0 0 0 0 0 0 | |
| 2143 -0.2737 2.4116 -0.7845 C 0 0 0 0 0 0 | |
| 2144 -1.4821 1.7392 -0.6035 C 0 0 0 0 0 0 | |
| 2145 -6.2827 -2.3290 0.5457 N 0 0 0 0 0 0 | |
| 2146 -3.1349 0.5417 2.2935 N 0 0 0 0 0 0 | |
| 2147 -3.1709 -0.3055 -3.3285 C 0 0 0 0 0 0 | |
| 2148 -2.6569 -1.3019 -2.2994 C 0 0 0 0 0 0 | |
| 2149 2.1647 -0.2094 0.3648 N 0 0 0 0 0 0 | |
| 2150 2.4956 -1.2972 -0.5809 C 0 0 0 0 0 0 | |
| 2151 3.9676 -1.6576 -0.5636 C 0 0 0 0 0 0 | |
| 2152 4.9570 -0.6838 -0.7642 C 0 0 0 0 0 0 | |
| 2153 6.3086 -1.0346 -0.7785 C 0 0 0 0 0 0 | |
| 2154 6.6870 -2.3638 -0.5990 C 0 0 0 0 0 0 | |
| 2155 5.7151 -3.3431 -0.4052 C 0 0 0 0 0 0 | |
| 2156 4.3632 -2.9932 -0.3903 C 0 0 0 0 0 0 | |
| 2157 2.1546 2.4840 -0.7035 N 0 3 0 0 0 0 | |
| 2158 2.7959 2.2162 -1.7352 O 0 0 0 0 0 0 | |
| 2159 2.4679 3.3649 0.1183 O 0 5 0 0 0 0 | |
| 2160 2.6528 0.7879 2.5788 C 0 0 0 0 0 0 | |
| 2161 2.3695 -0.4904 1.8016 C 0 0 0 0 0 0 | |
| 2162 -0.2910 -1.2199 0.5883 H 0 0 0 0 0 0 | |
| 2163 -0.2727 3.4281 -1.1706 H 0 0 0 0 0 0 | |
| 2164 -2.4135 2.2480 -0.8502 H 0 0 0 0 0 0 | |
| 2165 -6.6235 -2.9276 -0.1916 H 0 0 0 0 0 0 | |
| 2166 -6.7722 -2.2676 1.4255 H 0 0 0 0 0 0 | |
| 2167 -2.1465 0.6460 2.4942 H 0 0 0 0 0 0 | |
| 2168 -3.7424 0.4997 3.1050 H 0 0 0 0 0 0 | |
| 2169 -2.6884 -0.4802 -4.2959 H 0 0 0 0 0 0 | |
| 2170 -2.9626 0.7257 -3.0291 H 0 0 0 0 0 0 | |
| 2171 -4.2532 -0.4027 -3.4669 H 0 0 0 0 0 0 | |
| 2172 -2.8710 -2.3176 -2.6557 H 0 0 0 0 0 0 | |
| 2173 -1.5660 -1.2411 -2.2255 H 0 0 0 0 0 0 | |
| 2174 2.2524 -0.9995 -1.6104 H 0 0 0 0 0 0 | |
| 2175 1.8863 -2.1796 -0.3489 H 0 0 0 0 0 0 | |
| 2176 4.6765 0.3582 -0.9093 H 0 0 0 0 0 0 | |
| 2177 7.0670 -0.2688 -0.9332 H 0 0 0 0 0 0 | |
| 2178 7.7407 -2.6377 -0.6115 H 0 0 0 0 0 0 | |
| 2179 6.0093 -4.3827 -0.2693 H 0 0 0 0 0 0 | |
| 2180 3.6188 -3.7750 -0.2435 H 0 0 0 0 0 0 | |
| 2181 2.8786 0.5527 3.6237 H 0 0 0 0 0 0 | |
| 2182 1.7940 1.4660 2.5681 H 0 0 0 0 0 0 | |
| 2183 3.5107 1.3203 2.1545 H 0 0 0 0 0 0 | |
| 2184 3.2308 -1.1534 1.9383 H 0 0 0 0 0 0 | |
| 2185 1.5071 -1.0145 2.2311 H 0 0 0 0 0 0 | |
| 2186 1 2 2 0 0 0 | |
| 2187 1 6 1 0 0 0 | |
| 2188 2 3 1 0 0 0 | |
| 2189 2 13 1 0 0 0 | |
| 2190 3 4 2 0 0 0 | |
| 2191 4 5 1 0 0 0 | |
| 2192 4 16 1 0 0 0 | |
| 2193 5 6 2 0 0 0 | |
| 2194 5 7 1 0 0 0 | |
| 2195 6 14 1 0 0 0 | |
| 2196 7 8 2 0 0 0 | |
| 2197 7 12 1 0 0 0 | |
| 2198 8 9 1 0 0 0 | |
| 2199 8 30 1 0 0 0 | |
| 2200 9 10 2 0 0 0 | |
| 2201 9 17 1 0 0 0 | |
| 2202 10 11 1 0 0 0 | |
| 2203 10 25 1 0 0 0 | |
| 2204 11 12 2 0 0 0 | |
| 2205 11 31 1 0 0 0 | |
| 2206 12 32 1 0 0 0 | |
| 2207 13 33 1 0 0 0 | |
| 2208 13 34 1 0 0 0 | |
| 2209 14 35 1 0 0 0 | |
| 2210 14 36 1 0 0 0 | |
| 2211 15 16 1 0 0 0 | |
| 2212 15 37 1 0 0 0 | |
| 2213 15 38 1 0 0 0 | |
| 2214 15 39 1 0 0 0 | |
| 2215 16 40 1 0 0 0 | |
| 2216 16 41 1 0 0 0 | |
| 2217 17 18 1 0 0 0 | |
| 2218 17 29 1 0 0 0 | |
| 2219 18 19 1 0 0 0 | |
| 2220 18 42 1 0 0 0 | |
| 2221 18 43 1 0 0 0 | |
| 2222 19 20 2 0 0 0 | |
| 2223 19 24 1 0 0 0 | |
| 2224 20 21 1 0 0 0 | |
| 2225 20 44 1 0 0 0 | |
| 2226 21 22 2 0 0 0 | |
| 2227 21 45 1 0 0 0 | |
| 2228 22 23 1 0 0 0 | |
| 2229 22 46 1 0 0 0 | |
| 2230 23 24 2 0 0 0 | |
| 2231 23 47 1 0 0 0 | |
| 2232 24 48 1 0 0 0 | |
| 2233 25 26 2 0 0 0 | |
| 2234 25 27 1 0 0 0 | |
| 2235 28 29 1 0 0 0 | |
| 2236 28 49 1 0 0 0 | |
| 2237 28 50 1 0 0 0 | |
| 2238 28 51 1 0 0 0 | |
| 2239 29 52 1 0 0 0 | |
| 2240 29 53 1 0 0 0 | |
| 2241 M CHG 2 25 1 27 -1 | |
| 2242 M END | |
| 2243 > <Name> | |
| 2244 1-382042 | |
| 2245 | |
| 2246 > <Family> | |
| 2247 A | |
| 2248 | |
| 2249 > <PC_uM> | |
| 2250 5.700000 | |
| 2251 | |
| 2252 > <TG_uM> | |
| 2253 0.170000 | |
| 2254 | |
| 2255 > <RL_uM> | |
| 2256 0.079000 | |
| 2257 | |
| 2258 > <set> | |
| 2259 0 | |
| 2260 | |
| 2261 $$$$ | |
| 2262 1-382046 | |
| 2263 Cerius2 12180216023D 1 1.00000 | |
| 2264 Structure written by MMmdl. | |
| 2265 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 2266 -3.6604 0.7626 1.2211 N 0 0 0 0 0 0 | |
| 2267 -3.9226 -0.4543 0.7466 C 0 0 0 0 0 0 | |
| 2268 -3.0716 -1.1772 0.0196 N 0 0 0 0 0 0 | |
| 2269 -1.8622 -0.6347 -0.2646 C 0 0 0 0 0 0 | |
| 2270 -1.4861 0.6297 0.1931 C 0 0 0 0 0 0 | |
| 2271 -2.4493 1.2858 0.9600 C 0 0 0 0 0 0 | |
| 2272 -0.1735 1.2236 -0.1057 C 0 0 0 0 0 0 | |
| 2273 0.9740 0.8178 0.6034 C 0 0 0 0 0 0 | |
| 2274 2.2523 1.3383 0.3168 C 0 0 0 0 0 0 | |
| 2275 2.3382 2.3083 -0.6954 C 0 0 0 0 0 0 | |
| 2276 1.2131 2.7364 -1.4109 C 0 0 0 0 0 0 | |
| 2277 -0.0363 2.1901 -1.1142 C 0 0 0 0 0 0 | |
| 2278 -5.1396 -0.9969 1.0205 N 0 0 0 0 0 0 | |
| 2279 -2.2485 2.5625 1.4543 N 0 0 0 0 0 0 | |
| 2280 -1.5314 -2.7367 -1.6916 C 0 0 0 0 0 0 | |
| 2281 -0.9131 -1.4768 -1.0961 C 0 0 0 0 0 0 | |
| 2282 3.4449 0.8026 1.0814 C 0 0 0 0 0 0 | |
| 2283 3.6075 2.9219 -1.0408 N 0 3 0 0 0 0 | |
| 2284 4.1188 2.6105 -2.1309 O 0 0 0 0 0 0 | |
| 2285 4.0961 3.7289 -0.2301 O 0 5 0 0 0 0 | |
| 2286 3.7864 -0.6317 0.7321 C 0 0 0 0 0 0 | |
| 2287 4.4135 -0.9420 -0.4837 C 0 0 0 0 0 0 | |
| 2288 4.7119 -2.2666 -0.8092 C 0 0 0 0 0 0 | |
| 2289 4.3881 -3.2939 0.0750 C 0 0 0 0 0 0 | |
| 2290 3.7662 -2.9982 1.2863 C 0 0 0 0 0 0 | |
| 2291 3.4662 -1.6746 1.6140 C 0 0 0 0 0 0 | |
| 2292 0.8713 0.0659 1.3879 H 0 0 0 0 0 0 | |
| 2293 1.2997 3.4878 -2.1929 H 0 0 0 0 0 0 | |
| 2294 -0.9072 2.5243 -1.6773 H 0 0 0 0 0 0 | |
| 2295 -5.3645 -1.9174 0.6736 H 0 0 0 0 0 0 | |
| 2296 -5.8083 -0.4754 1.5674 H 0 0 0 0 0 0 | |
| 2297 -1.3137 2.8280 1.7456 H 0 0 0 0 0 0 | |
| 2298 -3.0066 2.9447 2.0101 H 0 0 0 0 0 0 | |
| 2299 -0.7870 -3.2748 -2.2871 H 0 0 0 0 0 0 | |
| 2300 -2.3759 -2.4935 -2.3451 H 0 0 0 0 0 0 | |
| 2301 -1.8883 -3.4147 -0.9090 H 0 0 0 0 0 0 | |
| 2302 -0.0644 -1.7723 -0.4684 H 0 0 0 0 0 0 | |
| 2303 -0.5286 -0.8708 -1.9249 H 0 0 0 0 0 0 | |
| 2304 3.2320 0.8882 2.1556 H 0 0 0 0 0 0 | |
| 2305 4.3418 1.4125 0.9305 H 0 0 0 0 0 0 | |
| 2306 4.6747 -0.1539 -1.1884 H 0 0 0 0 0 0 | |
| 2307 5.1982 -2.4968 -1.7556 H 0 0 0 0 0 0 | |
| 2308 4.6211 -4.3261 -0.1801 H 0 0 0 0 0 0 | |
| 2309 3.5130 -3.7999 1.9779 H 0 0 0 0 0 0 | |
| 2310 2.9773 -1.4630 2.5643 H 0 0 0 0 0 0 | |
| 2311 1 2 2 0 0 0 | |
| 2312 1 6 1 0 0 0 | |
| 2313 2 3 1 0 0 0 | |
| 2314 2 13 1 0 0 0 | |
| 2315 3 4 2 0 0 0 | |
| 2316 4 5 1 0 0 0 | |
| 2317 4 16 1 0 0 0 | |
| 2318 5 6 2 0 0 0 | |
| 2319 5 7 1 0 0 0 | |
| 2320 6 14 1 0 0 0 | |
| 2321 7 8 2 0 0 0 | |
| 2322 7 12 1 0 0 0 | |
| 2323 8 9 1 0 0 0 | |
| 2324 8 27 1 0 0 0 | |
| 2325 9 10 2 0 0 0 | |
| 2326 9 17 1 0 0 0 | |
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| 2328 10 18 1 0 0 0 | |
| 2329 11 12 2 0 0 0 | |
| 2330 11 28 1 0 0 0 | |
| 2331 12 29 1 0 0 0 | |
| 2332 13 30 1 0 0 0 | |
| 2333 13 31 1 0 0 0 | |
| 2334 14 32 1 0 0 0 | |
| 2335 14 33 1 0 0 0 | |
| 2336 15 16 1 0 0 0 | |
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| 2338 15 35 1 0 0 0 | |
| 2339 15 36 1 0 0 0 | |
| 2340 16 37 1 0 0 0 | |
| 2341 16 38 1 0 0 0 | |
| 2342 17 21 1 0 0 0 | |
| 2343 17 39 1 0 0 0 | |
| 2344 17 40 1 0 0 0 | |
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| 2348 21 26 1 0 0 0 | |
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| 2350 22 41 1 0 0 0 | |
| 2351 23 24 2 0 0 0 | |
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| 2354 24 43 1 0 0 0 | |
| 2355 25 26 2 0 0 0 | |
| 2356 25 44 1 0 0 0 | |
| 2357 26 45 1 0 0 0 | |
| 2358 M CHG 2 18 1 20 -1 | |
| 2359 M END | |
| 2360 > <Name> | |
| 2361 1-382046 | |
| 2362 | |
| 2363 > <Family> | |
| 2364 A | |
| 2365 | |
| 2366 > <PC_uM> | |
| 2367 1.030000 | |
| 2368 | |
| 2369 > <TG_uM> | |
| 2370 0.019000 | |
| 2371 | |
| 2372 > <RL_uM> | |
| 2373 0.025000 | |
| 2374 | |
| 2375 > <set> | |
| 2376 2 | |
| 2377 | |
| 2378 $$$$ | |
| 2379 1-400654 | |
| 2380 Cerius2 12180216023D 1 1.00000 | |
| 2381 Structure written by MMmdl. | |
| 2382 42 43 0 0 0 0 0 0 0 0999 V2000 | |
| 2383 -2.3776 0.5436 -0.7441 N 0 0 0 0 0 0 | |
| 2384 -2.3579 -0.7721 -0.5593 C 0 0 0 0 0 0 | |
| 2385 -1.3035 -1.5030 -0.2057 N 0 0 0 0 0 0 | |
| 2386 -0.1108 -0.8612 -0.1407 C 0 0 0 0 0 0 | |
| 2387 0.0153 0.5088 -0.3732 C 0 0 0 0 0 0 | |
| 2388 -1.1906 1.1606 -0.6473 C 0 0 0 0 0 0 | |
| 2389 1.3035 1.2113 -0.3167 C 0 0 0 0 0 0 | |
| 2390 2.1274 1.2872 -1.4522 C 0 0 0 0 0 0 | |
| 2391 3.3542 1.9552 -1.4022 C 0 0 0 0 0 0 | |
| 2392 3.7674 2.5558 -0.2157 C 0 0 0 0 0 0 | |
| 2393 2.9627 2.4961 0.9196 C 0 0 0 0 0 0 | |
| 2394 1.7360 1.8278 0.8687 C 0 0 0 0 0 0 | |
| 2395 5.2799 3.3742 -0.1515 Cl 0 0 0 0 0 0 | |
| 2396 1.1902 -1.8707 1.7524 C 0 0 0 0 0 0 | |
| 2397 1.0602 -1.7370 0.2426 C 0 0 0 0 0 0 | |
| 2398 -3.6219 -1.3556 -0.4919 N 0 0 0 0 0 0 | |
| 2399 -3.8072 -2.8484 -1.2027 S 0 0 0 0 0 0 | |
| 2400 -2.9214 -2.9757 -2.3488 O 0 0 0 0 0 0 | |
| 2401 -5.2404 -3.0199 -1.4077 O 0 0 0 0 0 0 | |
| 2402 -3.3163 -3.9824 0.0834 C 0 0 0 0 0 0 | |
| 2403 -1.2096 2.5476 -0.9877 N 0 0 0 0 0 0 | |
| 2404 -2.4545 3.5249 -0.4371 S 0 0 0 0 0 0 | |
| 2405 -3.7326 3.0381 -0.9309 O 0 0 0 0 0 0 | |
| 2406 -2.0629 4.8903 -0.7618 O 0 0 0 0 0 0 | |
| 2407 -2.3810 3.3315 1.3360 C 0 0 0 0 0 0 | |
| 2408 1.8196 0.8218 -2.3884 H 0 0 0 0 0 0 | |
| 2409 3.9773 1.9991 -2.2927 H 0 0 0 0 0 0 | |
| 2410 3.2810 2.9631 1.8490 H 0 0 0 0 0 0 | |
| 2411 1.1226 1.7886 1.7684 H 0 0 0 0 0 0 | |
| 2412 2.0301 -2.5263 2.0029 H 0 0 0 0 0 0 | |
| 2413 0.2830 -2.2999 2.1917 H 0 0 0 0 0 0 | |
| 2414 1.3644 -0.9009 2.2287 H 0 0 0 0 0 0 | |
| 2415 1.9964 -1.3691 -0.1878 H 0 0 0 0 0 0 | |
| 2416 0.9053 -2.7330 -0.1909 H 0 0 0 0 0 0 | |
| 2417 -4.3509 -0.6983 -0.7644 H 0 0 0 0 0 0 | |
| 2418 -3.5314 -4.9941 -0.2687 H 0 0 0 0 0 0 | |
| 2419 -3.9011 -3.7730 0.9809 H 0 0 0 0 0 0 | |
| 2420 -2.2481 -3.8847 0.2761 H 0 0 0 0 0 0 | |
| 2421 -0.3076 3.0226 -0.9131 H 0 0 0 0 0 0 | |
| 2422 -3.1026 4.0236 1.7756 H 0 0 0 0 0 0 | |
| 2423 -1.3742 3.5811 1.6766 H 0 0 0 0 0 0 | |
| 2424 -2.6459 2.3073 1.6016 H 0 0 0 0 0 0 | |
| 2425 1 2 2 0 0 0 | |
| 2426 1 6 1 0 0 0 | |
| 2427 2 3 1 0 0 0 | |
| 2428 2 16 1 0 0 0 | |
| 2429 3 4 2 0 0 0 | |
| 2430 4 5 1 0 0 0 | |
| 2431 4 15 1 0 0 0 | |
| 2432 5 6 2 0 0 0 | |
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| 2434 6 21 1 0 0 0 | |
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| 2440 9 27 1 0 0 0 | |
| 2441 10 11 1 0 0 0 | |
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| 2443 11 12 2 0 0 0 | |
| 2444 11 28 1 0 0 0 | |
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| 2449 14 32 1 0 0 0 | |
| 2450 15 33 1 0 0 0 | |
| 2451 15 34 1 0 0 0 | |
| 2452 16 17 1 0 0 0 | |
| 2453 16 35 1 0 0 0 | |
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| 2457 20 36 1 0 0 0 | |
| 2458 20 37 1 0 0 0 | |
| 2459 20 38 1 0 0 0 | |
| 2460 21 22 1 0 0 0 | |
| 2461 21 39 1 0 0 0 | |
| 2462 22 23 2 0 0 0 | |
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| 2464 22 25 1 0 0 0 | |
| 2465 25 40 1 0 0 0 | |
| 2466 25 41 1 0 0 0 | |
| 2467 25 42 1 0 0 0 | |
| 2468 M END | |
| 2469 > <Name> | |
| 2470 1-400654 | |
| 2471 | |
| 2472 > <Family> | |
| 2473 A | |
| 2474 | |
| 2475 > <PC_uM> | |
| 2476 1.400000 | |
| 2477 | |
| 2478 > <TG_uM> | |
| 2479 N/A | |
| 2480 | |
| 2481 > <RL_uM> | |
| 2482 0.280000 | |
| 2483 | |
| 2484 > <set> | |
| 2485 1 | |
| 2486 | |
| 2487 $$$$ | |
| 2488 2-4 | |
| 2489 Cerius2 12180216023D 1 1.00000 | |
| 2490 Structure written by MMmdl. | |
| 2491 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 2492 -5.9706 0.2918 -0.3538 N 0 0 0 0 0 0 | |
| 2493 -6.1445 -0.9906 -0.0380 C 0 0 0 0 0 0 | |
| 2494 -5.2500 -1.7321 0.6142 N 0 0 0 0 0 0 | |
| 2495 -4.0880 -1.1415 0.9857 C 0 0 0 0 0 0 | |
| 2496 -3.8064 0.1949 0.6993 C 0 0 0 0 0 0 | |
| 2497 -4.8074 0.8681 -0.0016 C 0 0 0 0 0 0 | |
| 2498 -2.5497 0.8436 1.1003 C 0 0 0 0 0 0 | |
| 2499 -1.4038 0.7497 0.2917 C 0 0 0 0 0 0 | |
| 2500 -0.1839 1.3402 0.6687 C 0 0 0 0 0 0 | |
| 2501 -0.1344 2.0639 1.8692 C 0 0 0 0 0 0 | |
| 2502 -1.2658 2.1728 2.6813 C 0 0 0 0 0 0 | |
| 2503 -2.4637 1.5643 2.2998 C 0 0 0 0 0 0 | |
| 2504 -7.3123 -1.5853 -0.4026 N 0 0 0 0 0 0 | |
| 2505 -4.7009 2.2095 -0.3231 N 0 0 0 0 0 0 | |
| 2506 1.3189 2.8434 2.3888 Cl 0 0 0 0 0 0 | |
| 2507 -3.5599 -3.4238 2.0226 C 0 0 0 0 0 0 | |
| 2508 -3.0887 -2.0031 1.7336 C 0 0 0 0 0 0 | |
| 2509 0.9441 1.2393 -0.1738 N 0 0 0 0 0 0 | |
| 2510 1.3152 0.0534 -0.2562 N 0 0 0 0 0 0 | |
| 2511 2.3784 -0.1487 -1.0906 N 0 0 0 0 0 0 | |
| 2512 3.1157 0.9240 -1.7678 C 0 0 0 0 0 0 | |
| 2513 4.4958 1.1433 -1.1931 C 0 0 0 0 0 0 | |
| 2514 2.8319 -1.5317 -1.2225 C 0 0 0 0 0 0 | |
| 2515 3.6652 -2.0146 -0.0346 C 0 0 0 0 0 0 | |
| 2516 4.0049 -3.4039 -0.2442 O 0 0 0 0 0 0 | |
| 2517 4.8079 -4.0647 0.6255 C 0 0 0 0 0 0 | |
| 2518 5.3288 -3.3071 1.8111 C 0 0 0 0 0 0 | |
| 2519 4.6557 1.6957 0.0861 C 0 0 0 0 0 0 | |
| 2520 5.9296 1.8817 0.6256 C 0 0 0 0 0 0 | |
| 2521 7.0572 1.5193 -0.1083 C 0 0 0 0 0 0 | |
| 2522 6.9126 0.9730 -1.3823 C 0 0 0 0 0 0 | |
| 2523 5.6392 0.7860 -1.9233 C 0 0 0 0 0 0 | |
| 2524 5.0890 -5.2475 0.4285 O 0 0 0 0 0 0 | |
| 2525 -1.4525 0.2040 -0.6504 H 0 0 0 0 0 0 | |
| 2526 -1.2253 2.7315 3.6139 H 0 0 0 0 0 0 | |
| 2527 -3.3350 1.6607 2.9474 H 0 0 0 0 0 0 | |
| 2528 -7.4681 -2.5564 -0.1772 H 0 0 0 0 0 0 | |
| 2529 -8.0112 -1.0537 -0.8994 H 0 0 0 0 0 0 | |
| 2530 -3.7871 2.5822 -0.5577 H 0 0 0 0 0 0 | |
| 2531 -5.4796 2.6013 -0.8427 H 0 0 0 0 0 0 | |
| 2532 -2.7842 -3.9747 2.5643 H 0 0 0 0 0 0 | |
| 2533 -3.7741 -3.9682 1.0966 H 0 0 0 0 0 0 | |
| 2534 -4.4662 -3.4242 2.6375 H 0 0 0 0 0 0 | |
| 2535 -2.8524 -1.5235 2.6908 H 0 0 0 0 0 0 | |
| 2536 -2.1650 -2.0626 1.1463 H 0 0 0 0 0 0 | |
| 2537 2.5627 1.8691 -1.7446 H 0 0 0 0 0 0 | |
| 2538 3.1799 0.6473 -2.8273 H 0 0 0 0 0 0 | |
| 2539 3.3939 -1.6428 -2.1573 H 0 0 0 0 0 0 | |
| 2540 1.9450 -2.1686 -1.3333 H 0 0 0 0 0 0 | |
| 2541 3.0858 -1.9228 0.8906 H 0 0 0 0 0 0 | |
| 2542 4.5821 -1.4257 0.0483 H 0 0 0 0 0 0 | |
| 2543 5.9257 -3.9856 2.4295 H 0 0 0 0 0 0 | |
| 2544 4.5042 -2.9413 2.4267 H 0 0 0 0 0 0 | |
| 2545 5.9802 -2.4916 1.4891 H 0 0 0 0 0 0 | |
| 2546 3.7825 1.9779 0.6714 H 0 0 0 0 0 0 | |
| 2547 6.0415 2.3092 1.6203 H 0 0 0 0 0 0 | |
| 2548 8.0505 1.6637 0.3128 H 0 0 0 0 0 0 | |
| 2549 7.7938 0.6915 -1.9564 H 0 0 0 0 0 0 | |
| 2550 5.5462 0.3545 -2.9194 H 0 0 0 0 0 0 | |
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| 2605 29 30 2 0 0 0 | |
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| 2610 31 58 1 0 0 0 | |
| 2611 32 59 1 0 0 0 | |
| 2612 M END | |
| 2613 > <Name> | |
| 2614 2-4 | |
| 2615 | |
| 2616 > <Family> | |
| 2617 A | |
| 2618 | |
| 2619 > <PC_uM> | |
| 2620 0.170000 | |
| 2621 | |
| 2622 > <TG_uM> | |
| 2623 0.690000 | |
| 2624 | |
| 2625 > <RL_uM> | |
| 2626 19.400000 | |
| 2627 | |
| 2628 > <set> | |
| 2629 1 | |
| 2630 | |
| 2631 $$$$ | |
| 2632 2-11a | |
| 2633 Cerius2 12180216023D 1 1.00000 | |
| 2634 Structure written by MMmdl. | |
| 2635 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 2636 -5.4053 0.0032 2.0862 N 0 0 0 0 0 0 | |
| 2637 -6.0162 -1.0097 1.4736 C 0 0 0 0 0 0 | |
| 2638 -5.6070 -1.5513 0.3270 N 0 0 0 0 0 0 | |
| 2639 -4.4991 -1.0342 -0.2581 C 0 0 0 0 0 0 | |
| 2640 -3.7842 0.0242 0.3046 C 0 0 0 0 0 0 | |
| 2641 -4.2945 0.4992 1.5131 C 0 0 0 0 0 0 | |
| 2642 -2.5840 0.5955 -0.3241 C 0 0 0 0 0 0 | |
| 2643 -1.3138 0.0393 -0.0913 C 0 0 0 0 0 0 | |
| 2644 -0.1431 0.5549 -0.6994 C 0 0 0 0 0 0 | |
| 2645 -0.2638 1.6813 -1.5274 C 0 0 0 0 0 0 | |
| 2646 -1.5321 2.2366 -1.7618 C 0 0 0 0 0 0 | |
| 2647 -2.6780 1.6994 -1.1737 C 0 0 0 0 0 0 | |
| 2648 -7.1332 -1.5260 2.0533 N 0 0 0 0 0 0 | |
| 2649 -3.7287 1.5741 2.1755 N 0 0 0 0 0 0 | |
| 2650 1.0459 2.5609 -2.2342 Cl 0 0 0 0 0 0 | |
| 2651 -4.9604 -2.7791 -2.0761 C 0 0 0 0 0 0 | |
| 2652 -4.0607 -1.6576 -1.5691 C 0 0 0 0 0 0 | |
| 2653 1.0804 -0.1209 -0.4229 N 0 0 0 0 0 0 | |
| 2654 2.2999 -0.0913 -1.0583 C 0 0 0 0 0 0 | |
| 2655 3.1235 -0.9287 -0.3360 C 0 0 0 0 0 0 | |
| 2656 2.3979 -1.4915 0.6757 N 0 0 0 0 0 0 | |
| 2657 1.1612 -1.0224 0.6050 N 0 0 0 0 0 0 | |
| 2658 4.5466 -1.2896 -0.5668 C 0 0 0 0 0 0 | |
| 2659 5.3671 -0.2386 0.1435 C 0 0 0 0 0 0 | |
| 2660 5.7826 0.9210 -0.5303 C 0 0 0 0 0 0 | |
| 2661 6.5382 1.8925 0.1288 C 0 0 0 0 0 0 | |
| 2662 6.8873 1.7173 1.4666 C 0 0 0 0 0 0 | |
| 2663 6.4814 0.5712 2.1476 C 0 0 0 0 0 0 | |
| 2664 5.7247 -0.4014 1.4912 C 0 0 0 0 0 0 | |
| 2665 -1.2560 -0.8309 0.5644 H 0 0 0 0 0 0 | |
| 2666 -1.6387 3.1141 -2.3986 H 0 0 0 0 0 0 | |
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| 2668 -7.6149 -2.2940 1.6102 H 0 0 0 0 0 0 | |
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| 2674 -5.0011 -3.6096 -1.3631 H 0 0 0 0 0 0 | |
| 2675 -3.0488 -2.0611 -1.4475 H 0 0 0 0 0 0 | |
| 2676 -4.0255 -0.8769 -2.3380 H 0 0 0 0 0 0 | |
| 2677 2.4957 0.4664 -1.9575 H 0 0 0 0 0 0 | |
| 2678 4.7818 -1.3084 -1.6371 H 0 0 0 0 0 0 | |
| 2679 4.7695 -2.2866 -0.1704 H 0 0 0 0 0 0 | |
| 2680 5.5174 1.0750 -1.5758 H 0 0 0 0 0 0 | |
| 2681 6.8546 2.7880 -0.4031 H 0 0 0 0 0 0 | |
| 2682 7.4760 2.4758 1.9796 H 0 0 0 0 0 0 | |
| 2683 6.7534 0.4342 3.1928 H 0 0 0 0 0 0 | |
| 2684 5.4121 -1.2901 2.0389 H 0 0 0 0 0 0 | |
| 2685 1 2 2 0 0 0 | |
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| 2722 21 22 2 0 0 0 | |
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| 2735 28 48 1 0 0 0 | |
| 2736 29 49 1 0 0 0 | |
| 2737 M END | |
| 2738 > <Name> | |
| 2739 2-11a | |
| 2740 | |
| 2741 > <Family> | |
| 2742 A | |
| 2743 | |
| 2744 > <PC_uM> | |
| 2745 5.180000 | |
| 2746 | |
| 2747 > <TG_uM> | |
| 2748 0.520000 | |
| 2749 | |
| 2750 > <RL_uM> | |
| 2751 1.380000 | |
| 2752 | |
| 2753 > <set> | |
| 2754 0 | |
| 2755 | |
| 2756 $$$$ | |
| 2757 2-11c | |
| 2758 Cerius2 12180216023D 1 1.00000 | |
| 2759 Structure written by MMmdl. | |
| 2760 46 49 0 0 0 0 0 0 0 0999 V2000 | |
| 2761 -4.1499 0.9949 -1.9209 N 0 0 0 0 0 0 | |
| 2762 -4.7606 0.1613 -1.0803 C 0 0 0 0 0 0 | |
| 2763 -4.3085 -0.1452 0.1353 N 0 0 0 0 0 0 | |
| 2764 -3.1546 0.4347 0.5470 C 0 0 0 0 0 0 | |
| 2765 -2.4352 1.3176 -0.2599 C 0 0 0 0 0 0 | |
| 2766 -2.9938 1.5505 -1.5174 C 0 0 0 0 0 0 | |
| 2767 -1.1826 1.9535 0.1771 C 0 0 0 0 0 0 | |
| 2768 0.0479 1.2799 0.0578 C 0 0 0 0 0 0 | |
| 2769 1.2675 1.8625 0.4741 C 0 0 0 0 0 0 | |
| 2770 1.2312 3.1596 1.0193 C 0 0 0 0 0 0 | |
| 2771 0.0046 3.8329 1.1348 C 0 0 0 0 0 0 | |
| 2772 -1.1873 3.2397 0.7199 C 0 0 0 0 0 0 | |
| 2773 -5.9234 -0.4158 -1.4862 N 0 0 0 0 0 0 | |
| 2774 -2.4265 2.4336 -2.4188 N 0 0 0 0 0 0 | |
| 2775 2.5953 4.0561 1.5994 Cl 0 0 0 0 0 0 | |
| 2776 -3.6005 -0.8299 2.7302 C 0 0 0 0 0 0 | |
| 2777 -2.6658 0.0770 1.9374 C 0 0 0 0 0 0 | |
| 2778 2.4694 1.1066 0.3197 N 0 0 0 0 0 0 | |
| 2779 2.6198 -0.1807 -0.1651 C 0 0 0 0 0 0 | |
| 2780 3.9690 -0.4446 -0.1158 C 0 0 0 0 0 0 | |
| 2781 4.6102 0.6527 0.3850 N 0 0 0 0 0 0 | |
| 2782 3.7018 1.5803 0.6460 N 0 0 0 0 0 0 | |
| 2783 4.6460 -1.6680 -0.5163 C 0 0 0 0 0 0 | |
| 2784 3.9449 -2.7820 -1.0022 C 0 0 0 0 0 0 | |
| 2785 4.6239 -3.9453 -1.3799 C 0 0 0 0 0 0 | |
| 2786 6.0112 -4.0105 -1.2777 C 0 0 0 0 0 0 | |
| 2787 6.7220 -2.9142 -0.7971 C 0 0 0 0 0 0 | |
| 2788 6.0440 -1.7515 -0.4190 C 0 0 0 0 0 0 | |
| 2789 0.0196 0.2829 -0.3773 H 0 0 0 0 0 0 | |
| 2790 -0.0338 4.8374 1.5544 H 0 0 0 0 0 0 | |
| 2791 -2.1195 3.7939 0.8233 H 0 0 0 0 0 0 | |
| 2792 -6.4055 -1.0524 -0.8694 H 0 0 0 0 0 0 | |
| 2793 -6.2922 -0.2089 -2.4023 H 0 0 0 0 0 0 | |
| 2794 -1.4157 2.5083 -2.4563 H 0 0 0 0 0 0 | |
| 2795 -2.9054 2.5228 -3.3090 H 0 0 0 0 0 0 | |
| 2796 -3.1783 -1.0326 3.7197 H 0 0 0 0 0 0 | |
| 2797 -3.7473 -1.7902 2.2245 H 0 0 0 0 0 0 | |
| 2798 -4.5814 -0.3637 2.8713 H 0 0 0 0 0 0 | |
| 2799 -2.5221 0.9992 2.5125 H 0 0 0 0 0 0 | |
| 2800 -1.6949 -0.4248 1.8507 H 0 0 0 0 0 0 | |
| 2801 1.7862 -0.7810 -0.4899 H 0 0 0 0 0 0 | |
| 2802 2.8608 -2.7702 -1.0964 H 0 0 0 0 0 0 | |
| 2803 4.0655 -4.8018 -1.7547 H 0 0 0 0 0 0 | |
| 2804 6.5382 -4.9161 -1.5727 H 0 0 0 0 0 0 | |
| 2805 7.8064 -2.9611 -0.7152 H 0 0 0 0 0 0 | |
| 2806 6.6255 -0.9088 -0.0467 H 0 0 0 0 0 0 | |
| 2807 1 2 2 0 0 0 | |
| 2808 1 6 1 0 0 0 | |
| 2809 2 3 1 0 0 0 | |
| 2810 2 13 1 0 0 0 | |
| 2811 3 4 2 0 0 0 | |
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| 2835 16 38 1 0 0 0 | |
| 2836 17 39 1 0 0 0 | |
| 2837 17 40 1 0 0 0 | |
| 2838 18 19 1 0 0 0 | |
| 2839 18 22 1 0 0 0 | |
| 2840 19 20 2 0 0 0 | |
| 2841 19 41 1 0 0 0 | |
| 2842 20 21 1 0 0 0 | |
| 2843 20 23 1 0 0 0 | |
| 2844 21 22 2 0 0 0 | |
| 2845 23 24 2 0 0 0 | |
| 2846 23 28 1 0 0 0 | |
| 2847 24 25 1 0 0 0 | |
| 2848 24 42 1 0 0 0 | |
| 2849 25 26 2 0 0 0 | |
| 2850 25 43 1 0 0 0 | |
| 2851 26 27 1 0 0 0 | |
| 2852 26 44 1 0 0 0 | |
| 2853 27 28 2 0 0 0 | |
| 2854 27 45 1 0 0 0 | |
| 2855 28 46 1 0 0 0 | |
| 2856 M END | |
| 2857 > <Name> | |
| 2858 2-11c | |
| 2859 | |
| 2860 > <Family> | |
| 2861 A | |
| 2862 | |
| 2863 > <PC_uM> | |
| 2864 3.530000 | |
| 2865 | |
| 2866 > <TG_uM> | |
| 2867 0.370000 | |
| 2868 | |
| 2869 > <RL_uM> | |
| 2870 0.150000 | |
| 2871 | |
| 2872 > <set> | |
| 2873 0 | |
| 2874 | |
| 2875 $$$$ | |
| 2876 2-11g | |
| 2877 Cerius2 12180216023D 1 1.00000 | |
| 2878 Structure written by MMmdl. | |
| 2879 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 2880 -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0 | |
| 2881 -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0 | |
| 2882 -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0 | |
| 2883 -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0 | |
| 2884 -1.7184 0.0474 0.3890 C 0 0 0 0 0 0 | |
| 2885 -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0 | |
| 2886 -0.4287 0.6843 0.6950 C 0 0 0 0 0 0 | |
| 2887 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0 | |
| 2888 1.9553 1.0486 0.1613 C 0 0 0 0 0 0 | |
| 2889 2.0608 1.9011 1.2710 C 0 0 0 0 0 0 | |
| 2890 0.9390 2.1201 2.0864 C 0 0 0 0 0 0 | |
| 2891 -0.2881 1.5168 1.8071 C 0 0 0 0 0 0 | |
| 2892 -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0 | |
| 2893 -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0 | |
| 2894 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0 | |
| 2895 -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0 | |
| 2896 -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0 | |
| 2897 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0 | |
| 2898 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0 | |
| 2899 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0 | |
| 2900 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0 | |
| 2901 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0 | |
| 2902 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0 | |
| 2903 1.0065 2.7842 2.9473 H 0 0 0 0 0 0 | |
| 2904 -1.1368 1.7152 2.4606 H 0 0 0 0 0 0 | |
| 2905 -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0 | |
| 2906 -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0 | |
| 2907 -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0 | |
| 2908 -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0 | |
| 2909 -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0 | |
| 2910 -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0 | |
| 2911 -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0 | |
| 2912 -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0 | |
| 2913 -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0 | |
| 2914 4.8757 1.2050 0.3224 H 0 0 0 0 0 0 | |
| 2915 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0 | |
| 2916 1 2 2 0 0 0 | |
| 2917 1 6 1 0 0 0 | |
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| 2920 3 4 2 0 0 0 | |
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| 2953 21 22 2 0 0 0 | |
| 2954 M END | |
| 2955 > <Name> | |
| 2956 2-11g | |
| 2957 | |
| 2958 > <Family> | |
| 2959 A | |
| 2960 | |
| 2961 > <PC_uM> | |
| 2962 24.800000 | |
| 2963 | |
| 2964 > <TG_uM> | |
| 2965 0.280000 | |
| 2966 | |
| 2967 > <RL_uM> | |
| 2968 0.380000 | |
| 2969 | |
| 2970 > <set> | |
| 2971 1 | |
| 2972 | |
| 2973 $$$$ | |
| 2974 2-21c | |
| 2975 Cerius2 12180216023D 1 1.00000 | |
| 2976 Structure written by MMmdl. | |
| 2977 52 55 0 0 0 0 0 0 0 0999 V2000 | |
| 2978 -3.8108 -0.6164 3.5517 N 0 0 0 0 0 0 | |
| 2979 -4.3293 -1.2474 2.4996 C 0 0 0 0 0 0 | |
| 2980 -3.8283 -1.1877 1.2666 N 0 0 0 0 0 0 | |
| 2981 -2.7229 -0.4291 1.0667 C 0 0 0 0 0 0 | |
| 2982 -2.1006 0.2691 2.1034 C 0 0 0 0 0 0 | |
| 2983 -2.7016 0.1178 3.3540 C 0 0 0 0 0 0 | |
| 2984 -0.9090 1.1081 1.8971 C 0 0 0 0 0 0 | |
| 2985 0.3750 0.5398 1.8477 C 0 0 0 0 0 0 | |
| 2986 1.5041 1.3476 1.6386 C 0 0 0 0 0 0 | |
| 2987 1.3656 2.7324 1.4803 C 0 0 0 0 0 0 | |
| 2988 0.0931 3.3040 1.5343 C 0 0 0 0 0 0 | |
| 2989 -1.0319 2.4983 1.7404 C 0 0 0 0 0 0 | |
| 2990 -5.4449 -2.0016 2.6919 N 0 0 0 0 0 0 | |
| 2991 -2.2334 0.7767 4.4765 N 0 0 0 0 0 0 | |
| 2992 2.7137 3.7886 1.2271 Cl 0 0 0 0 0 0 | |
| 2993 -2.9916 -1.1516 -1.3769 C 0 0 0 0 0 0 | |
| 2994 -2.1886 -0.3593 -0.3510 C 0 0 0 0 0 0 | |
| 2995 2.7473 0.7352 1.5710 N 0 3 0 0 0 0 | |
| 2996 3.4822 0.2799 2.7521 C 0 0 0 0 0 0 | |
| 2997 4.6233 -0.4700 2.0888 C 0 0 0 0 0 0 | |
| 2998 4.5074 -0.1082 0.6797 N 0 0 0 0 0 0 | |
| 2999 3.3357 0.5266 0.3890 N 0 0 0 0 0 0 | |
| 3000 5.3465 -0.6657 -0.3627 C 0 0 0 0 0 0 | |
| 3001 4.8993 -2.0443 -0.7820 C 0 0 0 0 0 0 | |
| 3002 3.8040 -2.2066 -1.6437 C 0 0 0 0 0 0 | |
| 3003 3.3776 -3.4823 -2.0170 C 0 0 0 0 0 0 | |
| 3004 4.0402 -4.6085 -1.5331 C 0 0 0 0 0 0 | |
| 3005 5.1278 -4.4607 -0.6741 C 0 0 0 0 0 0 | |
| 3006 5.5543 -3.1856 -0.2977 C 0 0 0 0 0 0 | |
| 3007 0.4892 -0.5378 1.9630 H 0 0 0 0 0 0 | |
| 3008 -0.0375 4.3779 1.4170 H 0 0 0 0 0 0 | |
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| 3011 -5.8559 -2.0635 3.6114 H 0 0 0 0 0 0 | |
| 3012 -2.7396 0.5903 5.3363 H 0 0 0 0 0 0 | |
| 3013 -1.2350 0.9172 4.5816 H 0 0 0 0 0 0 | |
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| 3017 -1.1601 -0.7379 -0.3609 H 0 0 0 0 0 0 | |
| 3018 -2.1685 0.6894 -0.6698 H 0 0 0 0 0 0 | |
| 3019 2.8530 -0.3633 3.3740 H 0 0 0 0 0 0 | |
| 3020 3.8251 1.1571 3.3086 H 0 0 0 0 0 0 | |
| 3021 4.4989 -1.5532 2.1895 H 0 0 0 0 0 0 | |
| 3022 5.6033 -0.1735 2.4732 H 0 0 0 0 0 0 | |
| 3023 6.3801 -0.6789 0.0014 H 0 0 0 0 0 0 | |
| 3024 5.3242 0.0119 -1.2245 H 0 0 0 0 0 0 | |
| 3025 3.2754 -1.3359 -2.0306 H 0 0 0 0 0 0 | |
| 3026 2.5264 -3.5970 -2.6859 H 0 0 0 0 0 0 | |
| 3027 3.7080 -5.6033 -1.8248 H 0 0 0 0 0 0 | |
| 3028 5.6448 -5.3405 -0.2948 H 0 0 0 0 0 0 | |
| 3029 6.4034 -3.0886 0.3781 H 0 0 0 0 0 0 | |
| 3030 1 2 2 0 0 0 | |
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| 3084 29 52 1 0 0 0 | |
| 3085 M CHG 1 18 1 | |
| 3086 M END | |
| 3087 > <Name> | |
| 3088 2-21c | |
| 3089 | |
| 3090 > <Family> | |
| 3091 A | |
| 3092 | |
| 3093 > <PC_uM> | |
| 3094 13.500000 | |
| 3095 | |
| 3096 > <TG_uM> | |
| 3097 1.380000 | |
| 3098 | |
| 3099 > <RL_uM> | |
| 3100 3.300000 | |
| 3101 | |
| 3102 > <set> | |
| 3103 2 | |
| 3104 | |
| 3105 $$$$ | |
| 3106 2-23a | |
| 3107 Cerius2 12180216023D 1 1.00000 | |
| 3108 Structure written by MMmdl. | |
| 3109 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 3110 -4.7375 -0.8084 1.1731 N 0 0 0 0 0 0 | |
| 3111 -5.1238 -1.7820 0.3504 C 0 0 0 0 0 0 | |
| 3112 -4.4359 -2.1780 -0.7195 N 0 0 0 0 0 0 | |
| 3113 -3.2663 -1.5439 -0.9884 C 0 0 0 0 0 0 | |
| 3114 -2.7723 -0.5113 -0.1923 C 0 0 0 0 0 0 | |
| 3115 -3.5691 -0.1955 0.9096 C 0 0 0 0 0 0 | |
| 3116 -1.5120 0.1905 -0.4781 C 0 0 0 0 0 0 | |
| 3117 -0.2774 -0.3587 -0.0877 C 0 0 0 0 0 0 | |
| 3118 0.9419 0.3002 -0.3331 C 0 0 0 0 0 0 | |
| 3119 0.9174 1.5073 -1.0521 C 0 0 0 0 0 0 | |
| 3120 -0.3085 2.0681 -1.4338 C 0 0 0 0 0 0 | |
| 3121 -1.5111 1.4238 -1.1381 C 0 0 0 0 0 0 | |
| 3122 -6.2985 -2.4142 0.6160 N 0 0 0 0 0 0 | |
| 3123 -3.2439 0.8312 1.7784 N 0 0 0 0 0 0 | |
| 3124 2.3280 2.2852 -1.6853 Cl 0 0 0 0 0 0 | |
| 3125 -2.9873 -1.2337 -3.4700 C 0 0 0 0 0 0 | |
| 3126 -2.5621 -2.0194 -2.2382 C 0 0 0 0 0 0 | |
| 3127 2.0938 -0.3678 0.1482 N 0 0 0 0 0 0 | |
| 3128 3.2668 0.2034 0.6009 C 0 0 0 0 0 0 | |
| 3129 3.4293 1.3932 0.8606 O 0 0 0 0 0 0 | |
| 3130 4.3729 -0.7597 0.8900 C 0 0 0 0 0 0 | |
| 3131 5.3089 -0.4377 1.8825 C 0 0 0 0 0 0 | |
| 3132 6.3579 -1.3132 2.1716 C 0 0 0 0 0 0 | |
| 3133 6.4830 -2.5088 1.4657 C 0 0 0 0 0 0 | |
| 3134 5.5644 -2.8295 0.4668 C 0 0 0 0 0 0 | |
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| 3148 1.9812 -1.3606 0.3400 H 0 0 0 0 0 0 | |
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| 3150 7.0785 -1.0612 2.9477 H 0 0 0 0 0 0 | |
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| 3196 24 42 1 0 0 0 | |
| 3197 25 26 2 0 0 0 | |
| 3198 25 43 1 0 0 0 | |
| 3199 26 44 1 0 0 0 | |
| 3200 M END | |
| 3201 > <Name> | |
| 3202 2-23a | |
| 3203 | |
| 3204 > <Family> | |
| 3205 A | |
| 3206 | |
| 3207 > <PC_uM> | |
| 3208 10.800000 | |
| 3209 | |
| 3210 > <TG_uM> | |
| 3211 0.510000 | |
| 3212 | |
| 3213 > <RL_uM> | |
| 3214 4.100000 | |
| 3215 | |
| 3216 > <set> | |
| 3217 2 | |
| 3218 | |
| 3219 $$$$ | |
| 3220 2-23b | |
| 3221 Cerius2 12180216023D 1 1.00000 | |
| 3222 Structure written by MMmdl. | |
| 3223 56 58 0 0 0 0 0 0 0 0999 V2000 | |
| 3224 -5.6368 -0.6137 0.7490 N 0 0 0 0 0 0 | |
| 3225 -6.0228 -1.4044 -0.2511 C 0 0 0 0 0 0 | |
| 3226 -5.3529 -1.5504 -1.3931 N 0 0 0 0 0 0 | |
| 3227 -4.2033 -0.8450 -1.5456 C 0 0 0 0 0 0 | |
| 3228 -3.7104 0.0097 -0.5599 C 0 0 0 0 0 0 | |
| 3229 -4.4879 0.0695 0.5978 C 0 0 0 0 0 0 | |
| 3230 -2.4682 0.7819 -0.7133 C 0 0 0 0 0 0 | |
| 3231 -1.2165 0.1853 -0.4756 C 0 0 0 0 0 0 | |
| 3232 -0.0138 0.9059 -0.5927 C 0 0 0 0 0 0 | |
| 3233 -0.0731 2.2404 -1.0287 C 0 0 0 0 0 0 | |
| 3234 -1.3153 2.8465 -1.2570 C 0 0 0 0 0 0 | |
| 3235 -2.5011 2.1291 -1.0880 C 0 0 0 0 0 0 | |
| 3236 -7.1754 -2.1098 -0.0993 N 0 0 0 0 0 0 | |
| 3237 -4.1641 0.8996 1.6565 N 0 0 0 0 0 0 | |
| 3238 1.3126 3.1649 -1.4984 Cl 0 0 0 0 0 0 | |
| 3239 -3.9925 -0.0100 -3.9084 C 0 0 0 0 0 0 | |
| 3240 -3.5220 -1.0297 -2.8815 C 0 0 0 0 0 0 | |
| 3241 1.1599 0.1738 -0.2904 N 0 0 0 0 0 0 | |
| 3242 2.3259 0.6597 0.2670 C 0 0 0 0 0 0 | |
| 3243 2.4658 1.7624 0.7898 O 0 0 0 0 0 0 | |
| 3244 3.4600 -0.3107 0.3161 C 0 0 0 0 0 0 | |
| 3245 4.3852 -0.2126 1.3622 C 0 0 0 0 0 0 | |
| 3246 5.4605 -1.0988 1.4218 C 0 0 0 0 0 0 | |
| 3247 5.6551 -2.0540 0.4153 C 0 0 0 0 0 0 | |
| 3248 4.7110 -2.1796 -0.6115 C 0 0 0 0 0 0 | |
| 3249 3.6325 -1.2895 -0.6742 C 0 0 0 0 0 0 | |
| 3250 6.3615 -0.9488 2.4456 O 0 0 0 0 0 0 | |
| 3251 6.0842 -1.8950 3.4846 C 0 0 0 0 0 0 | |
| 3252 6.7598 -2.8655 0.4614 O 0 0 0 0 0 0 | |
| 3253 7.8578 -2.2323 -0.2061 C 0 0 0 0 0 0 | |
| 3254 4.7872 -3.0786 -1.6434 O 0 0 0 0 0 0 | |
| 3255 5.0403 -4.4233 -1.2277 C 0 0 0 0 0 0 | |
| 3256 -1.1875 -0.8590 -0.1622 H 0 0 0 0 0 0 | |
| 3257 -1.3704 3.8788 -1.5979 H 0 0 0 0 0 0 | |
| 3258 -3.4516 2.6273 -1.2756 H 0 0 0 0 0 0 | |
| 3259 -7.4863 -2.7232 -0.8378 H 0 0 0 0 0 0 | |
| 3260 -7.7035 -2.0273 0.7566 H 0 0 0 0 0 0 | |
| 3261 -4.7892 0.8604 2.4550 H 0 0 0 0 0 0 | |
| 3262 -3.1850 1.0512 1.8736 H 0 0 0 0 0 0 | |
| 3263 -3.5090 -0.1954 -4.8727 H 0 0 0 0 0 0 | |
| 3264 -3.7528 1.0127 -3.6016 H 0 0 0 0 0 0 | |
| 3265 -5.0763 -0.0688 -4.0563 H 0 0 0 0 0 0 | |
| 3266 -3.7507 -2.0366 -3.2535 H 0 0 0 0 0 0 | |
| 3267 -2.4327 -0.9944 -2.7812 H 0 0 0 0 0 0 | |
| 3268 1.0704 -0.8389 -0.3261 H 0 0 0 0 0 0 | |
| 3269 4.2693 0.5477 2.1312 H 0 0 0 0 0 0 | |
| 3270 2.9406 -1.3609 -1.5111 H 0 0 0 0 0 0 | |
| 3271 6.7913 -1.7115 4.2991 H 0 0 0 0 0 0 | |
| 3272 6.2273 -2.9234 3.1367 H 0 0 0 0 0 0 | |
| 3273 5.0699 -1.7624 3.8773 H 0 0 0 0 0 0 | |
| 3274 8.7001 -2.9306 -0.1974 H 0 0 0 0 0 0 | |
| 3275 8.1664 -1.3214 0.3178 H 0 0 0 0 0 0 | |
| 3276 7.6123 -2.0087 -1.2502 H 0 0 0 0 0 0 | |
| 3277 4.5809 -5.0885 -1.9653 H 0 0 0 0 0 0 | |
| 3278 4.5993 -4.6519 -0.2507 H 0 0 0 0 0 0 | |
| 3279 6.1157 -4.6225 -1.2277 H 0 0 0 0 0 0 | |
| 3280 1 2 2 0 0 0 | |
| 3281 1 6 1 0 0 0 | |
| 3282 2 3 1 0 0 0 | |
| 3283 2 13 1 0 0 0 | |
| 3284 3 4 2 0 0 0 | |
| 3285 4 5 1 0 0 0 | |
| 3286 4 17 1 0 0 0 | |
| 3287 5 6 2 0 0 0 | |
| 3288 5 7 1 0 0 0 | |
| 3289 6 14 1 0 0 0 | |
| 3290 7 8 2 0 0 0 | |
| 3291 7 12 1 0 0 0 | |
| 3292 8 9 1 0 0 0 | |
| 3293 8 33 1 0 0 0 | |
| 3294 9 10 2 0 0 0 | |
| 3295 9 18 1 0 0 0 | |
| 3296 10 11 1 0 0 0 | |
| 3297 10 15 1 0 0 0 | |
| 3298 11 12 2 0 0 0 | |
| 3299 11 34 1 0 0 0 | |
| 3300 12 35 1 0 0 0 | |
| 3301 13 36 1 0 0 0 | |
| 3302 13 37 1 0 0 0 | |
| 3303 14 38 1 0 0 0 | |
| 3304 14 39 1 0 0 0 | |
| 3305 16 17 1 0 0 0 | |
| 3306 16 40 1 0 0 0 | |
| 3307 16 41 1 0 0 0 | |
| 3308 16 42 1 0 0 0 | |
| 3309 17 43 1 0 0 0 | |
| 3310 17 44 1 0 0 0 | |
| 3311 18 19 1 0 0 0 | |
| 3312 18 45 1 0 0 0 | |
| 3313 19 20 2 0 0 0 | |
| 3314 19 21 1 0 0 0 | |
| 3315 21 22 2 0 0 0 | |
| 3316 21 26 1 0 0 0 | |
| 3317 22 23 1 0 0 0 | |
| 3318 22 46 1 0 0 0 | |
| 3319 23 24 2 0 0 0 | |
| 3320 23 27 1 0 0 0 | |
| 3321 24 25 1 0 0 0 | |
| 3322 24 29 1 0 0 0 | |
| 3323 25 26 2 0 0 0 | |
| 3324 25 31 1 0 0 0 | |
| 3325 26 47 1 0 0 0 | |
| 3326 27 28 1 0 0 0 | |
| 3327 28 48 1 0 0 0 | |
| 3328 28 49 1 0 0 0 | |
| 3329 28 50 1 0 0 0 | |
| 3330 29 30 1 0 0 0 | |
| 3331 30 51 1 0 0 0 | |
| 3332 30 52 1 0 0 0 | |
| 3333 30 53 1 0 0 0 | |
| 3334 31 32 1 0 0 0 | |
| 3335 32 54 1 0 0 0 | |
| 3336 32 55 1 0 0 0 | |
| 3337 32 56 1 0 0 0 | |
| 3338 M END | |
| 3339 > <Name> | |
| 3340 2-23b | |
| 3341 | |
| 3342 > <Family> | |
| 3343 A | |
| 3344 | |
| 3345 > <PC_uM> | |
| 3346 1.300000 | |
| 3347 | |
| 3348 > <TG_uM> | |
| 3349 0.080000 | |
| 3350 | |
| 3351 > <RL_uM> | |
| 3352 0.990000 | |
| 3353 | |
| 3354 > <set> | |
| 3355 1 | |
| 3356 | |
| 3357 $$$$ | |
| 3358 2-24a | |
| 3359 Cerius2 12180216023D 1 1.00000 | |
| 3360 Structure written by MMmdl. | |
| 3361 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 3362 -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 | |
| 3363 -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 | |
| 3364 -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 | |
| 3365 -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 | |
| 3366 -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 | |
| 3367 -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 | |
| 3368 -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 | |
| 3369 -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 | |
| 3370 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 | |
| 3371 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 | |
| 3372 -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 | |
| 3373 -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 | |
| 3374 -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 | |
| 3375 -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 | |
| 3376 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 | |
| 3377 -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 | |
| 3378 -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 | |
| 3379 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 | |
| 3380 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 | |
| 3381 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 | |
| 3382 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 | |
| 3383 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 | |
| 3384 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 | |
| 3385 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 | |
| 3386 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 | |
| 3387 -0.3044 -1.2385 0.2817 H 0 0 0 0 0 0 | |
| 3388 -0.3487 2.5519 -2.9137 H 0 0 0 0 0 0 | |
| 3389 -2.4706 1.5738 -2.1590 H 0 0 0 0 0 0 | |
| 3390 -6.7083 -2.9568 0.3368 H 0 0 0 0 0 0 | |
| 3391 -6.8480 -1.7135 1.5656 H 0 0 0 0 0 0 | |
| 3392 -3.7507 1.4327 2.0557 H 0 0 0 0 0 0 | |
| 3393 -2.1593 1.3129 1.4231 H 0 0 0 0 0 0 | |
| 3394 -2.7331 -2.3549 -4.3707 H 0 0 0 0 0 0 | |
| 3395 -2.9184 -0.7441 -3.6593 H 0 0 0 0 0 0 | |
| 3396 -4.2775 -1.8759 -3.6461 H 0 0 0 0 0 0 | |
| 3397 -2.9839 -3.4236 -2.1649 H 0 0 0 0 0 0 | |
| 3398 -1.6275 -2.3257 -2.1490 H 0 0 0 0 0 0 | |
| 3399 2.0431 -1.3566 0.0209 H 0 0 0 0 0 0 | |
| 3400 2.2229 0.7250 1.5125 H 0 0 0 0 0 0 | |
| 3401 3.1559 1.4100 0.1894 H 0 0 0 0 0 0 | |
| 3402 5.1883 0.0980 -0.7167 H 0 0 0 0 0 0 | |
| 3403 7.2108 -1.1190 0.0294 H 0 0 0 0 0 0 | |
| 3404 7.2629 -2.1986 2.2647 H 0 0 0 0 0 0 | |
| 3405 5.2817 -2.0643 3.7541 H 0 0 0 0 0 0 | |
| 3406 3.2553 -0.8528 3.0244 H 0 0 0 0 0 0 | |
| 3407 1 2 2 0 0 0 | |
| 3408 1 6 1 0 0 0 | |
| 3409 2 3 1 0 0 0 | |
| 3410 2 13 1 0 0 0 | |
| 3411 3 4 2 0 0 0 | |
| 3412 4 5 1 0 0 0 | |
| 3413 4 17 1 0 0 0 | |
| 3414 5 6 2 0 0 0 | |
| 3415 5 7 1 0 0 0 | |
| 3416 6 14 1 0 0 0 | |
| 3417 7 8 2 0 0 0 | |
| 3418 7 12 1 0 0 0 | |
| 3419 8 9 1 0 0 0 | |
| 3420 8 26 1 0 0 0 | |
| 3421 9 10 2 0 0 0 | |
| 3422 9 18 1 0 0 0 | |
| 3423 10 11 1 0 0 0 | |
| 3424 10 15 1 0 0 0 | |
| 3425 11 12 2 0 0 0 | |
| 3426 11 27 1 0 0 0 | |
| 3427 12 28 1 0 0 0 | |
| 3428 13 29 1 0 0 0 | |
| 3429 13 30 1 0 0 0 | |
| 3430 14 31 1 0 0 0 | |
| 3431 14 32 1 0 0 0 | |
| 3432 16 17 1 0 0 0 | |
| 3433 16 33 1 0 0 0 | |
| 3434 16 34 1 0 0 0 | |
| 3435 16 35 1 0 0 0 | |
| 3436 17 36 1 0 0 0 | |
| 3437 17 37 1 0 0 0 | |
| 3438 18 19 1 0 0 0 | |
| 3439 18 38 1 0 0 0 | |
| 3440 19 20 1 0 0 0 | |
| 3441 19 39 1 0 0 0 | |
| 3442 19 40 1 0 0 0 | |
| 3443 20 21 2 0 0 0 | |
| 3444 20 25 1 0 0 0 | |
| 3445 21 22 1 0 0 0 | |
| 3446 21 41 1 0 0 0 | |
| 3447 22 23 2 0 0 0 | |
| 3448 22 42 1 0 0 0 | |
| 3449 23 24 1 0 0 0 | |
| 3450 23 43 1 0 0 0 | |
| 3451 24 25 2 0 0 0 | |
| 3452 24 44 1 0 0 0 | |
| 3453 25 45 1 0 0 0 | |
| 3454 M END | |
| 3455 > <Name> | |
| 3456 2-24a | |
| 3457 | |
| 3458 > <Family> | |
| 3459 A | |
| 3460 | |
| 3461 > <PC_uM> | |
| 3462 0.120000 | |
| 3463 | |
| 3464 > <TG_uM> | |
| 3465 0.070000 | |
| 3466 | |
| 3467 > <RL_uM> | |
| 3468 0.630000 | |
| 3469 | |
| 3470 > <set> | |
| 3471 1 | |
| 3472 | |
| 3473 $$$$ | |
| 3474 2-24b | |
| 3475 Cerius2 12180216023D 1 1.00000 | |
| 3476 Structure written by MMmdl. | |
| 3477 60 62 0 0 0 0 0 0 0 0999 V2000 | |
| 3478 -5.2889 -1.5222 1.5883 N 0 0 0 0 0 0 | |
| 3479 -5.9828 -1.9058 0.5181 C 0 0 0 0 0 0 | |
| 3480 -5.6048 -1.6851 -0.7401 N 0 0 0 0 0 0 | |
| 3481 -4.4376 -1.0218 -0.9421 C 0 0 0 0 0 0 | |
| 3482 -3.6364 -0.5767 0.1087 C 0 0 0 0 0 0 | |
| 3483 -4.1242 -0.8813 1.3806 C 0 0 0 0 0 0 | |
| 3484 -2.3734 0.1488 -0.0945 C 0 0 0 0 0 0 | |
| 3485 -1.1732 -0.5503 -0.3271 C 0 0 0 0 0 0 | |
| 3486 0.0518 0.1138 -0.5286 C 0 0 0 0 0 0 | |
| 3487 0.0441 1.5241 -0.4924 C 0 0 0 0 0 0 | |
| 3488 -1.1366 2.2326 -0.2544 C 0 0 0 0 0 0 | |
| 3489 -2.3361 1.5484 -0.0548 C 0 0 0 0 0 0 | |
| 3490 -7.1557 -2.5651 0.7200 N 0 0 0 0 0 0 | |
| 3491 -3.4706 -0.4772 2.5311 N 0 0 0 0 0 0 | |
| 3492 1.5018 2.4404 -0.6942 Cl 0 0 0 0 0 0 | |
| 3493 -4.6852 0.5349 -2.9014 C 0 0 0 0 0 0 | |
| 3494 -4.0943 -0.7720 -2.3926 C 0 0 0 0 0 0 | |
| 3495 1.2272 -0.6102 -0.7787 N 0 0 0 0 0 0 | |
| 3496 1.5252 -1.7514 0.0961 C 0 0 0 0 0 0 | |
| 3497 3.0154 -1.8489 0.3554 C 0 0 0 0 0 0 | |
| 3498 3.7651 -2.9266 -0.1549 C 0 0 0 0 0 0 | |
| 3499 5.1424 -3.0182 0.0783 C 0 0 0 0 0 0 | |
| 3500 5.7725 -2.0114 0.8268 C 0 0 0 0 0 0 | |
| 3501 5.0262 -0.9613 1.3715 C 0 0 0 0 0 0 | |
| 3502 3.6609 -0.8627 1.1164 C 0 0 0 0 0 0 | |
| 3503 1.5591 -0.7478 -2.1982 C 0 0 0 0 0 0 | |
| 3504 5.6332 0.0215 2.1101 O 0 0 0 0 0 0 | |
| 3505 5.5928 -0.3235 3.4995 C 0 0 0 0 0 0 | |
| 3506 7.1202 -2.0980 1.0883 O 0 0 0 0 0 0 | |
| 3507 7.8529 -1.3532 0.1094 C 0 0 0 0 0 0 | |
| 3508 5.9532 -4.0279 -0.3737 O 0 0 0 0 0 0 | |
| 3509 5.3354 -5.0756 -1.1181 C 0 0 0 0 0 0 | |
| 3510 -1.2025 -1.6393 -0.3675 H 0 0 0 0 0 0 | |
| 3511 -1.1299 3.3197 -0.2150 H 0 0 0 0 0 0 | |
| 3512 -3.2449 2.1191 0.1343 H 0 0 0 0 0 0 | |
| 3513 -7.7019 -2.8655 -0.0734 H 0 0 0 0 0 0 | |
| 3514 -7.4731 -2.7459 1.6605 H 0 0 0 0 0 0 | |
| 3515 -3.9017 -0.7584 3.4055 H 0 0 0 0 0 0 | |
| 3516 -2.4566 -0.4510 2.5308 H 0 0 0 0 0 0 | |
| 3517 -4.4371 0.6759 -3.9578 H 0 0 0 0 0 0 | |
| 3518 -4.3000 1.3956 -2.3462 H 0 0 0 0 0 0 | |
| 3519 -5.7765 0.5377 -2.8065 H 0 0 0 0 0 0 | |
| 3520 -4.4955 -1.5982 -2.9932 H 0 0 0 0 0 0 | |
| 3521 -3.0122 -0.7893 -2.5554 H 0 0 0 0 0 0 | |
| 3522 1.1431 -2.6793 -0.3479 H 0 0 0 0 0 0 | |
| 3523 1.0351 -1.6457 1.0740 H 0 0 0 0 0 0 | |
| 3524 3.2438 -3.6808 -0.7402 H 0 0 0 0 0 0 | |
| 3525 3.0933 -0.0207 1.5093 H 0 0 0 0 0 0 | |
| 3526 2.5877 -1.0992 -2.3262 H 0 0 0 0 0 0 | |
| 3527 1.4787 0.2050 -2.7319 H 0 0 0 0 0 0 | |
| 3528 0.8905 -1.4696 -2.6809 H 0 0 0 0 0 0 | |
| 3529 6.1161 0.4617 4.0531 H 0 0 0 0 0 0 | |
| 3530 6.1052 -1.2731 3.6895 H 0 0 0 0 0 0 | |
| 3531 4.5604 -0.3666 3.8633 H 0 0 0 0 0 0 | |
| 3532 8.9185 -1.5089 0.3024 H 0 0 0 0 0 0 | |
| 3533 7.6462 -0.2809 0.1934 H 0 0 0 0 0 0 | |
| 3534 7.6368 -1.7050 -0.9054 H 0 0 0 0 0 0 | |
| 3535 6.1138 -5.7972 -1.3838 H 0 0 0 0 0 0 | |
| 3536 4.9026 -4.6934 -2.0482 H 0 0 0 0 0 0 | |
| 3537 4.5867 -5.5990 -0.5146 H 0 0 0 0 0 0 | |
| 3538 1 2 2 0 0 0 | |
| 3539 1 6 1 0 0 0 | |
| 3540 2 3 1 0 0 0 | |
| 3541 2 13 1 0 0 0 | |
| 3542 3 4 2 0 0 0 | |
| 3543 4 5 1 0 0 0 | |
| 3544 4 17 1 0 0 0 | |
| 3545 5 6 2 0 0 0 | |
| 3546 5 7 1 0 0 0 | |
| 3547 6 14 1 0 0 0 | |
| 3548 7 8 2 0 0 0 | |
| 3549 7 12 1 0 0 0 | |
| 3550 8 9 1 0 0 0 | |
| 3551 8 33 1 0 0 0 | |
| 3552 9 10 2 0 0 0 | |
| 3553 9 18 1 0 0 0 | |
| 3554 10 11 1 0 0 0 | |
| 3555 10 15 1 0 0 0 | |
| 3556 11 12 2 0 0 0 | |
| 3557 11 34 1 0 0 0 | |
| 3558 12 35 1 0 0 0 | |
| 3559 13 36 1 0 0 0 | |
| 3560 13 37 1 0 0 0 | |
| 3561 14 38 1 0 0 0 | |
| 3562 14 39 1 0 0 0 | |
| 3563 16 17 1 0 0 0 | |
| 3564 16 40 1 0 0 0 | |
| 3565 16 41 1 0 0 0 | |
| 3566 16 42 1 0 0 0 | |
| 3567 17 43 1 0 0 0 | |
| 3568 17 44 1 0 0 0 | |
| 3569 18 19 1 0 0 0 | |
| 3570 18 26 1 0 0 0 | |
| 3571 19 20 1 0 0 0 | |
| 3572 19 45 1 0 0 0 | |
| 3573 19 46 1 0 0 0 | |
| 3574 20 21 2 0 0 0 | |
| 3575 20 25 1 0 0 0 | |
| 3576 21 22 1 0 0 0 | |
| 3577 21 47 1 0 0 0 | |
| 3578 22 23 2 0 0 0 | |
| 3579 22 31 1 0 0 0 | |
| 3580 23 24 1 0 0 0 | |
| 3581 23 29 1 0 0 0 | |
| 3582 24 25 2 0 0 0 | |
| 3583 24 27 1 0 0 0 | |
| 3584 25 48 1 0 0 0 | |
| 3585 26 49 1 0 0 0 | |
| 3586 26 50 1 0 0 0 | |
| 3587 26 51 1 0 0 0 | |
| 3588 27 28 1 0 0 0 | |
| 3589 28 52 1 0 0 0 | |
| 3590 28 53 1 0 0 0 | |
| 3591 28 54 1 0 0 0 | |
| 3592 29 30 1 0 0 0 | |
| 3593 30 55 1 0 0 0 | |
| 3594 30 56 1 0 0 0 | |
| 3595 30 57 1 0 0 0 | |
| 3596 31 32 1 0 0 0 | |
| 3597 32 58 1 0 0 0 | |
| 3598 32 59 1 0 0 0 | |
| 3599 32 60 1 0 0 0 | |
| 3600 M END | |
| 3601 > <Name> | |
| 3602 2-24b | |
| 3603 | |
| 3604 > <Family> | |
| 3605 A | |
| 3606 | |
| 3607 > <PC_uM> | |
| 3608 1.070000 | |
| 3609 | |
| 3610 > <TG_uM> | |
| 3611 0.020000 | |
| 3612 | |
| 3613 > <RL_uM> | |
| 3614 0.090000 | |
| 3615 | |
| 3616 > <set> | |
| 3617 2 | |
| 3618 | |
| 3619 $$$$ | |
| 3620 3-5-benzoprim | |
| 3621 Cerius2 12180216023D 1 1.00000 | |
| 3622 Structure written by MMmdl. | |
| 3623 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 3624 -5.5220 -0.6868 -0.6191 N 0 0 0 0 0 0 | |
| 3625 -5.7211 -1.8457 0.0067 C 0 0 0 0 0 0 | |
| 3626 -4.7595 -2.5556 0.5952 N 0 0 0 0 0 0 | |
| 3627 -3.4959 -2.0617 0.5562 C 0 0 0 0 0 0 | |
| 3628 -3.1800 -0.8576 -0.0717 C 0 0 0 0 0 0 | |
| 3629 -4.2643 -0.2115 -0.6680 C 0 0 0 0 0 0 | |
| 3630 -1.8183 -0.3059 -0.1133 C 0 0 0 0 0 0 | |
| 3631 -0.9048 -0.7062 -1.0931 C 0 0 0 0 0 0 | |
| 3632 0.3983 -0.1650 -1.1186 C 0 0 0 0 0 0 | |
| 3633 0.8533 0.7869 -0.1906 C 0 0 0 0 0 0 | |
| 3634 -0.0949 1.1707 0.7788 C 0 0 0 0 0 0 | |
| 3635 -1.3959 0.6445 0.8204 C 0 0 0 0 0 0 | |
| 3636 -6.9882 -2.3381 0.0517 N 0 0 0 0 0 0 | |
| 3637 -4.1315 1.0139 -1.2962 N 0 0 0 0 0 0 | |
| 3638 2.0888 1.3974 -0.1012 N 0 0 0 0 0 0 | |
| 3639 -2.3476 -2.5228 2.7459 C 0 0 0 0 0 0 | |
| 3640 -2.4663 -2.9012 1.2767 C 0 0 0 0 0 0 | |
| 3641 3.2528 1.2319 -0.9535 C 0 0 0 0 0 0 | |
| 3642 4.3689 2.1332 -0.4717 C 0 0 0 0 0 0 | |
| 3643 5.2963 1.6757 0.4765 C 0 0 0 0 0 0 | |
| 3644 6.3155 2.5140 0.9326 C 0 0 0 0 0 0 | |
| 3645 6.4136 3.8189 0.4527 C 0 0 0 0 0 0 | |
| 3646 5.4907 4.2892 -0.4800 C 0 0 0 0 0 0 | |
| 3647 4.4707 3.4528 -0.9375 C 0 0 0 0 0 0 | |
| 3648 1.2426 -0.6683 -2.1762 N 0 3 0 0 0 0 | |
| 3649 1.9199 -1.6842 -1.9379 O 0 0 0 0 0 0 | |
| 3650 1.2137 -0.0738 -3.2685 O 0 5 0 0 0 0 | |
| 3651 -1.2001 -1.4413 -1.8415 H 0 0 0 0 0 0 | |
| 3652 0.1723 1.9088 1.5365 H 0 0 0 0 0 0 | |
| 3653 -2.0767 0.9927 1.5972 H 0 0 0 0 0 0 | |
| 3654 -7.1672 -3.2122 0.5231 H 0 0 0 0 0 0 | |
| 3655 -7.7407 -1.8237 -0.3811 H 0 0 0 0 0 0 | |
| 3656 -4.9790 1.3940 -1.7052 H 0 0 0 0 0 0 | |
| 3657 -3.2743 1.2151 -1.7995 H 0 0 0 0 0 0 | |
| 3658 2.2201 2.0603 0.6637 H 0 0 0 0 0 0 | |
| 3659 -1.6160 -3.1670 3.2437 H 0 0 0 0 0 0 | |
| 3660 -3.3070 -2.6380 3.2618 H 0 0 0 0 0 0 | |
| 3661 -2.0243 -1.4851 2.8704 H 0 0 0 0 0 0 | |
| 3662 -1.4889 -2.8395 0.7879 H 0 0 0 0 0 0 | |
| 3663 -2.7646 -3.9551 1.2061 H 0 0 0 0 0 0 | |
| 3664 3.0146 1.4905 -1.9910 H 0 0 0 0 0 0 | |
| 3665 3.6024 0.1939 -0.9349 H 0 0 0 0 0 0 | |
| 3666 5.2269 0.6607 0.8664 H 0 0 0 0 0 0 | |
| 3667 7.0324 2.1486 1.6659 H 0 0 0 0 0 0 | |
| 3668 7.2081 4.4720 0.8096 H 0 0 0 0 0 0 | |
| 3669 5.5631 5.3105 -0.8501 H 0 0 0 0 0 0 | |
| 3670 3.7511 3.8362 -1.6603 H 0 0 0 0 0 0 | |
| 3671 1 2 2 0 0 0 | |
| 3672 1 6 1 0 0 0 | |
| 3673 2 3 1 0 0 0 | |
| 3674 2 13 1 0 0 0 | |
| 3675 3 4 2 0 0 0 | |
| 3676 4 5 1 0 0 0 | |
| 3677 4 17 1 0 0 0 | |
| 3678 5 6 2 0 0 0 | |
| 3679 5 7 1 0 0 0 | |
| 3680 6 14 1 0 0 0 | |
| 3681 7 8 2 0 0 0 | |
| 3682 7 12 1 0 0 0 | |
| 3683 8 9 1 0 0 0 | |
| 3684 8 28 1 0 0 0 | |
| 3685 9 10 2 0 0 0 | |
| 3686 9 25 1 0 0 0 | |
| 3687 10 11 1 0 0 0 | |
| 3688 10 15 1 0 0 0 | |
| 3689 11 12 2 0 0 0 | |
| 3690 11 29 1 0 0 0 | |
| 3691 12 30 1 0 0 0 | |
| 3692 13 31 1 0 0 0 | |
| 3693 13 32 1 0 0 0 | |
| 3694 14 33 1 0 0 0 | |
| 3695 14 34 1 0 0 0 | |
| 3696 15 18 1 0 0 0 | |
| 3697 15 35 1 0 0 0 | |
| 3698 16 17 1 0 0 0 | |
| 3699 16 36 1 0 0 0 | |
| 3700 16 37 1 0 0 0 | |
| 3701 16 38 1 0 0 0 | |
| 3702 17 39 1 0 0 0 | |
| 3703 17 40 1 0 0 0 | |
| 3704 18 19 1 0 0 0 | |
| 3705 18 41 1 0 0 0 | |
| 3706 18 42 1 0 0 0 | |
| 3707 19 20 2 0 0 0 | |
| 3708 19 24 1 0 0 0 | |
| 3709 20 21 1 0 0 0 | |
| 3710 20 43 1 0 0 0 | |
| 3711 21 22 2 0 0 0 | |
| 3712 21 44 1 0 0 0 | |
| 3713 22 23 1 0 0 0 | |
| 3714 22 45 1 0 0 0 | |
| 3715 23 24 2 0 0 0 | |
| 3716 23 46 1 0 0 0 | |
| 3717 24 47 1 0 0 0 | |
| 3718 25 26 2 0 0 0 | |
| 3719 25 27 1 0 0 0 | |
| 3720 M CHG 2 25 1 27 -1 | |
| 3721 M END | |
| 3722 > <Name> | |
| 3723 3-5-benzoprim | |
| 3724 | |
| 3725 > <Family> | |
| 3726 A | |
| 3727 | |
| 3728 > <PC_uM> | |
| 3729 1.030000 | |
| 3730 | |
| 3731 > <TG_uM> | |
| 3732 0.019000 | |
| 3733 | |
| 3734 > <RL_uM> | |
| 3735 0.025000 | |
| 3736 | |
| 3737 > <set> | |
| 3738 0 | |
| 3739 | |
| 3740 $$$$ | |
| 3741 3-6-MBP | |
| 3742 Cerius2 12180216023D 1 1.00000 | |
| 3743 Structure written by MMmdl. | |
| 3744 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 3745 -5.4082 -1.1458 -0.3352 N 0 0 0 0 0 0 | |
| 3746 -5.3442 -2.4569 -0.1069 C 0 0 0 0 0 0 | |
| 3747 -4.2140 -3.1247 0.1198 N 0 0 0 0 0 0 | |
| 3748 -3.0538 -2.4204 0.1227 C 0 0 0 0 0 0 | |
| 3749 -3.0103 -1.0456 -0.1049 C 0 0 0 0 0 0 | |
| 3750 -4.2523 -0.4573 -0.3484 C 0 0 0 0 0 0 | |
| 3751 -1.7623 -0.2688 -0.1000 C 0 0 0 0 0 0 | |
| 3752 -1.0189 -0.0931 -1.2742 C 0 0 0 0 0 0 | |
| 3753 0.1610 0.6663 -1.2425 C 0 0 0 0 0 0 | |
| 3754 0.6557 1.2624 -0.0710 C 0 0 0 0 0 0 | |
| 3755 -0.1029 1.0746 1.0941 C 0 0 0 0 0 0 | |
| 3756 -1.2914 0.3288 1.0794 C 0 0 0 0 0 0 | |
| 3757 -6.5077 -3.1615 -0.0994 N 0 0 0 0 0 0 | |
| 3758 -4.3908 0.9051 -0.5478 N 0 0 0 0 0 0 | |
| 3759 1.8353 2.0223 -0.0469 N 0 0 0 0 0 0 | |
| 3760 -1.5571 -3.3554 1.9148 C 0 0 0 0 0 0 | |
| 3761 -1.8179 -3.2373 0.4201 C 0 0 0 0 0 0 | |
| 3762 2.9113 1.4792 0.8043 C 0 0 0 0 0 0 | |
| 3763 4.2722 1.9667 0.3513 C 0 0 0 0 0 0 | |
| 3764 5.0526 2.7839 1.1835 C 0 0 0 0 0 0 | |
| 3765 6.3086 3.2275 0.7648 C 0 0 0 0 0 0 | |
| 3766 6.7985 2.8592 -0.4869 C 0 0 0 0 0 0 | |
| 3767 6.0352 2.0457 -1.3216 C 0 0 0 0 0 0 | |
| 3768 4.7794 1.6003 -0.9051 C 0 0 0 0 0 0 | |
| 3769 0.8809 0.8200 -2.4864 N 0 3 0 0 0 0 | |
| 3770 1.6889 -0.0744 -2.7969 O 0 0 0 0 0 0 | |
| 3771 0.6146 1.8127 -3.1885 O 0 5 0 0 0 0 | |
| 3772 1.6027 3.4699 0.0250 C 0 0 0 0 0 0 | |
| 3773 -1.3551 -0.5388 -2.2089 H 0 0 0 0 0 0 | |
| 3774 0.2170 1.5192 2.0357 H 0 0 0 0 0 0 | |
| 3775 -1.8526 0.2226 2.0081 H 0 0 0 0 0 0 | |
| 3776 -6.4888 -4.1544 0.0811 H 0 0 0 0 0 0 | |
| 3777 -7.3828 -2.6844 -0.2568 H 0 0 0 0 0 0 | |
| 3778 -5.3355 1.2311 -0.7230 H 0 0 0 0 0 0 | |
| 3779 -3.6568 1.4062 -1.0367 H 0 0 0 0 0 0 | |
| 3780 -0.6676 -3.9676 2.0961 H 0 0 0 0 0 0 | |
| 3781 -2.4023 -3.8275 2.4266 H 0 0 0 0 0 0 | |
| 3782 -1.3943 -2.3762 2.3749 H 0 0 0 0 0 0 | |
| 3783 -0.9383 -2.8286 -0.0880 H 0 0 0 0 0 0 | |
| 3784 -1.9572 -4.2429 0.0041 H 0 0 0 0 0 0 | |
| 3785 2.9265 0.3821 0.7545 H 0 0 0 0 0 0 | |
| 3786 2.7357 1.7484 1.8535 H 0 0 0 0 0 0 | |
| 3787 4.6859 3.0818 2.1653 H 0 0 0 0 0 0 | |
| 3788 6.9061 3.8607 1.4177 H 0 0 0 0 0 0 | |
| 3789 7.7773 3.2069 -0.8126 H 0 0 0 0 0 0 | |
| 3790 6.4168 1.7571 -2.2991 H 0 0 0 0 0 0 | |
| 3791 4.1912 0.9652 -1.5662 H 0 0 0 0 0 0 | |
| 3792 2.5233 4.0234 -0.1837 H 0 0 0 0 0 0 | |
| 3793 1.2455 3.7632 1.0187 H 0 0 0 0 0 0 | |
| 3794 0.8644 3.7865 -0.7207 H 0 0 0 0 0 0 | |
| 3795 1 2 2 0 0 0 | |
| 3796 1 6 1 0 0 0 | |
| 3797 2 3 1 0 0 0 | |
| 3798 2 13 1 0 0 0 | |
| 3799 3 4 2 0 0 0 | |
| 3800 4 5 1 0 0 0 | |
| 3801 4 17 1 0 0 0 | |
| 3802 5 6 2 0 0 0 | |
| 3803 5 7 1 0 0 0 | |
| 3804 6 14 1 0 0 0 | |
| 3805 7 8 2 0 0 0 | |
| 3806 7 12 1 0 0 0 | |
| 3807 8 9 1 0 0 0 | |
| 3808 8 29 1 0 0 0 | |
| 3809 9 10 2 0 0 0 | |
| 3810 9 25 1 0 0 0 | |
| 3811 10 11 1 0 0 0 | |
| 3812 10 15 1 0 0 0 | |
| 3813 11 12 2 0 0 0 | |
| 3814 11 30 1 0 0 0 | |
| 3815 12 31 1 0 0 0 | |
| 3816 13 32 1 0 0 0 | |
| 3817 13 33 1 0 0 0 | |
| 3818 14 34 1 0 0 0 | |
| 3819 14 35 1 0 0 0 | |
| 3820 15 18 1 0 0 0 | |
| 3821 15 28 1 0 0 0 | |
| 3822 16 17 1 0 0 0 | |
| 3823 16 36 1 0 0 0 | |
| 3824 16 37 1 0 0 0 | |
| 3825 16 38 1 0 0 0 | |
| 3826 17 39 1 0 0 0 | |
| 3827 17 40 1 0 0 0 | |
| 3828 18 19 1 0 0 0 | |
| 3829 18 41 1 0 0 0 | |
| 3830 18 42 1 0 0 0 | |
| 3831 19 20 2 0 0 0 | |
| 3832 19 24 1 0 0 0 | |
| 3833 20 21 1 0 0 0 | |
| 3834 20 43 1 0 0 0 | |
| 3835 21 22 2 0 0 0 | |
| 3836 21 44 1 0 0 0 | |
| 3837 22 23 1 0 0 0 | |
| 3838 22 45 1 0 0 0 | |
| 3839 23 24 2 0 0 0 | |
| 3840 23 46 1 0 0 0 | |
| 3841 24 47 1 0 0 0 | |
| 3842 25 26 2 0 0 0 | |
| 3843 25 27 1 0 0 0 | |
| 3844 28 48 1 0 0 0 | |
| 3845 28 49 1 0 0 0 | |
| 3846 28 50 1 0 0 0 | |
| 3847 M CHG 2 25 1 27 -1 | |
| 3848 M END | |
| 3849 > <Name> | |
| 3850 3-6-MBP | |
| 3851 | |
| 3852 > <Family> | |
| 3853 A | |
| 3854 | |
| 3855 > <PC_uM> | |
| 3856 1.600000 | |
| 3857 | |
| 3858 > <TG_uM> | |
| 3859 0.091000 | |
| 3860 | |
| 3861 > <RL_uM> | |
| 3862 0.003200 | |
| 3863 | |
| 3864 > <set> | |
| 3865 0 | |
| 3866 | |
| 3867 $$$$ | |
| 3868 3-8 | |
| 3869 Cerius2 12180216023D 1 1.00000 | |
| 3870 Structure written by MMmdl. | |
| 3871 32 33 0 0 0 0 0 0 0 0999 V2000 | |
| 3872 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 | |
| 3873 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 | |
| 3874 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 | |
| 3875 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 | |
| 3876 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 | |
| 3877 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 | |
| 3878 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 | |
| 3879 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 | |
| 3880 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 | |
| 3881 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 | |
| 3882 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 | |
| 3883 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 | |
| 3884 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 | |
| 3885 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 | |
| 3886 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 | |
| 3887 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 | |
| 3888 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 | |
| 3889 3.6950 1.4011 1.7685 N 0 3 0 0 0 0 | |
| 3890 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 | |
| 3891 4.2739 0.3241 1.9978 O 0 5 0 0 0 0 | |
| 3892 1.3016 0.2879 1.8605 H 0 0 0 0 0 0 | |
| 3893 2.2640 2.5488 -2.4680 H 0 0 0 0 0 0 | |
| 3894 0.0980 1.4466 -2.1221 H 0 0 0 0 0 0 | |
| 3895 -4.4873 -2.6814 0.3569 H 0 0 0 0 0 0 | |
| 3896 -5.1652 -1.1775 0.9515 H 0 0 0 0 0 0 | |
| 3897 -0.9946 2.5204 1.2893 H 0 0 0 0 0 0 | |
| 3898 -2.7100 2.5123 1.2745 H 0 0 0 0 0 0 | |
| 3899 0.6299 -4.0772 -1.4705 H 0 0 0 0 0 0 | |
| 3900 -1.0357 -3.5866 -1.8181 H 0 0 0 0 0 0 | |
| 3901 -0.5708 -4.0495 -0.1694 H 0 0 0 0 0 0 | |
| 3902 0.9768 -2.0965 -0.0567 H 0 0 0 0 0 0 | |
| 3903 0.5133 -1.6341 -1.7061 H 0 0 0 0 0 0 | |
| 3904 1 2 2 0 0 0 | |
| 3905 1 6 1 0 0 0 | |
| 3906 2 3 1 0 0 0 | |
| 3907 2 13 1 0 0 0 | |
| 3908 3 4 2 0 0 0 | |
| 3909 4 5 1 0 0 0 | |
| 3910 4 17 1 0 0 0 | |
| 3911 5 6 2 0 0 0 | |
| 3912 5 7 1 0 0 0 | |
| 3913 6 14 1 0 0 0 | |
| 3914 7 8 2 0 0 0 | |
| 3915 7 12 1 0 0 0 | |
| 3916 8 9 1 0 0 0 | |
| 3917 8 21 1 0 0 0 | |
| 3918 9 10 2 0 0 0 | |
| 3919 9 18 1 0 0 0 | |
| 3920 10 11 1 0 0 0 | |
| 3921 10 15 1 0 0 0 | |
| 3922 11 12 2 0 0 0 | |
| 3923 11 22 1 0 0 0 | |
| 3924 12 23 1 0 0 0 | |
| 3925 13 24 1 0 0 0 | |
| 3926 13 25 1 0 0 0 | |
| 3927 14 26 1 0 0 0 | |
| 3928 14 27 1 0 0 0 | |
| 3929 16 17 1 0 0 0 | |
| 3930 16 28 1 0 0 0 | |
| 3931 16 29 1 0 0 0 | |
| 3932 16 30 1 0 0 0 | |
| 3933 17 31 1 0 0 0 | |
| 3934 17 32 1 0 0 0 | |
| 3935 18 19 2 0 0 0 | |
| 3936 18 20 1 0 0 0 | |
| 3937 M CHG 2 18 1 20 -1 | |
| 3938 M END | |
| 3939 > <Name> | |
| 3940 3-8 | |
| 3941 | |
| 3942 > <Family> | |
| 3943 A | |
| 3944 | |
| 3945 > <PC_uM> | |
| 3946 0.850000 | |
| 3947 | |
| 3948 > <TG_uM> | |
| 3949 0.013000 | |
| 3950 | |
| 3951 > <RL_uM> | |
| 3952 0.015000 | |
| 3953 | |
| 3954 > <set> | |
| 3955 0 | |
| 3956 | |
| 3957 $$$$ | |
| 3958 3-9 | |
| 3959 Cerius2 12180216023D 1 1.00000 | |
| 3960 Structure written by MMmdl. | |
| 3961 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 3962 -6.5233 -0.3049 0.9380 N 0 0 0 0 0 0 | |
| 3963 -6.8242 -1.4273 0.2871 C 0 0 0 0 0 0 | |
| 3964 -5.9398 -2.1718 -0.3758 N 0 0 0 0 0 0 | |
| 3965 -4.6500 -1.7560 -0.3962 C 0 0 0 0 0 0 | |
| 3966 -4.2305 -0.5966 0.2579 C 0 0 0 0 0 0 | |
| 3967 -5.2385 0.0925 0.9338 C 0 0 0 0 0 0 | |
| 3968 -2.8354 -0.1340 0.2411 C 0 0 0 0 0 0 | |
| 3969 -1.8934 -0.6418 1.1407 C 0 0 0 0 0 0 | |
| 3970 -0.5591 -0.1841 1.1109 C 0 0 0 0 0 0 | |
| 3971 -0.1001 0.7882 0.2063 C 0 0 0 0 0 0 | |
| 3972 -1.0758 1.2759 -0.6864 C 0 0 0 0 0 0 | |
| 3973 -2.4078 0.8311 -0.6749 C 0 0 0 0 0 0 | |
| 3974 -8.1191 -1.8428 0.2970 N 0 0 0 0 0 0 | |
| 3975 -4.9959 1.2839 1.5936 N 0 0 0 0 0 0 | |
| 3976 1.1585 1.3445 0.0882 N 0 0 0 0 0 0 | |
| 3977 -4.2852 -3.8035 -1.8910 C 0 0 0 0 0 0 | |
| 3978 -3.6650 -2.6151 -1.1648 C 0 0 0 0 0 0 | |
| 3979 2.3363 1.1186 0.9066 C 0 0 0 0 0 0 | |
| 3980 3.4392 2.0625 0.4762 C 0 0 0 0 0 0 | |
| 3981 3.5489 3.3355 1.0545 C 0 0 0 0 0 0 | |
| 3982 4.5494 4.2216 0.6428 C 0 0 0 0 0 0 | |
| 3983 5.4506 3.8491 -0.3620 C 0 0 0 0 0 0 | |
| 3984 5.3397 2.5820 -0.9487 C 0 0 0 0 0 0 | |
| 3985 4.3392 1.6969 -0.5348 C 0 0 0 0 0 0 | |
| 3986 0.3167 -0.8072 2.0753 N 0 3 0 0 0 0 | |
| 3987 0.3457 -0.3256 3.2220 O 0 0 0 0 0 0 | |
| 3988 0.9604 -1.8062 1.7079 O 0 5 0 0 0 0 | |
| 3989 6.5260 4.7602 -0.8371 C 0 0 0 0 0 0 | |
| 3990 7.3369 4.5065 -1.7125 O 0 0 0 0 0 0 | |
| 3991 6.5246 5.9402 -0.1881 O 0 0 0 0 0 0 | |
| 3992 -2.1908 -1.3955 1.8692 H 0 0 0 0 0 0 | |
| 3993 -0.8075 2.0366 -1.4208 H 0 0 0 0 0 0 | |
| 3994 -3.1087 1.2572 -1.3923 H 0 0 0 0 0 0 | |
| 3995 -8.3750 -2.6910 -0.1856 H 0 0 0 0 0 0 | |
| 3996 -8.8131 -1.3032 0.7919 H 0 0 0 0 0 0 | |
| 3997 -4.0997 1.4176 2.0492 H 0 0 0 0 0 0 | |
| 3998 -5.7932 1.6985 2.0651 H 0 0 0 0 0 0 | |
| 3999 1.2980 2.0063 -0.6761 H 0 0 0 0 0 0 | |
| 4000 -3.5102 -4.3660 -2.4216 H 0 0 0 0 0 0 | |
| 4001 -5.0283 -3.4758 -2.6261 H 0 0 0 0 0 0 | |
| 4002 -4.7760 -4.4868 -1.1893 H 0 0 0 0 0 0 | |
| 4003 -2.9109 -2.9962 -0.4666 H 0 0 0 0 0 0 | |
| 4004 -3.1552 -1.9921 -1.9088 H 0 0 0 0 0 0 | |
| 4005 2.6870 0.0861 0.8051 H 0 0 0 0 0 0 | |
| 4006 2.1158 1.2992 1.9646 H 0 0 0 0 0 0 | |
| 4007 2.8493 3.6462 1.8301 H 0 0 0 0 0 0 | |
| 4008 4.6088 5.2007 1.1133 H 0 0 0 0 0 0 | |
| 4009 6.0278 2.2746 -1.7342 H 0 0 0 0 0 0 | |
| 4010 4.2632 0.7198 -1.0111 H 0 0 0 0 0 0 | |
| 4011 7.2656 6.4680 -0.5722 H 0 0 0 0 0 0 | |
| 4012 1 2 2 0 0 0 | |
| 4013 1 6 1 0 0 0 | |
| 4014 2 3 1 0 0 0 | |
| 4015 2 13 1 0 0 0 | |
| 4016 3 4 2 0 0 0 | |
| 4017 4 5 1 0 0 0 | |
| 4018 4 17 1 0 0 0 | |
| 4019 5 6 2 0 0 0 | |
| 4020 5 7 1 0 0 0 | |
| 4021 6 14 1 0 0 0 | |
| 4022 7 8 2 0 0 0 | |
| 4023 7 12 1 0 0 0 | |
| 4024 8 9 1 0 0 0 | |
| 4025 8 31 1 0 0 0 | |
| 4026 9 10 2 0 0 0 | |
| 4027 9 25 1 0 0 0 | |
| 4028 10 11 1 0 0 0 | |
| 4029 10 15 1 0 0 0 | |
| 4030 11 12 2 0 0 0 | |
| 4031 11 32 1 0 0 0 | |
| 4032 12 33 1 0 0 0 | |
| 4033 13 34 1 0 0 0 | |
| 4034 13 35 1 0 0 0 | |
| 4035 14 36 1 0 0 0 | |
| 4036 14 37 1 0 0 0 | |
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| 4038 15 38 1 0 0 0 | |
| 4039 16 17 1 0 0 0 | |
| 4040 16 39 1 0 0 0 | |
| 4041 16 40 1 0 0 0 | |
| 4042 16 41 1 0 0 0 | |
| 4043 17 42 1 0 0 0 | |
| 4044 17 43 1 0 0 0 | |
| 4045 18 19 1 0 0 0 | |
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| 4049 19 24 1 0 0 0 | |
| 4050 20 21 1 0 0 0 | |
| 4051 20 46 1 0 0 0 | |
| 4052 21 22 2 0 0 0 | |
| 4053 21 47 1 0 0 0 | |
| 4054 22 23 1 0 0 0 | |
| 4055 22 28 1 0 0 0 | |
| 4056 23 24 2 0 0 0 | |
| 4057 23 48 1 0 0 0 | |
| 4058 24 49 1 0 0 0 | |
| 4059 25 26 2 0 0 0 | |
| 4060 25 27 1 0 0 0 | |
| 4061 28 29 2 0 0 0 | |
| 4062 28 30 1 0 0 0 | |
| 4063 30 50 1 0 0 0 | |
| 4064 M CHG 2 25 1 27 -1 | |
| 4065 M END | |
| 4066 > <Name> | |
| 4067 3-9 | |
| 4068 | |
| 4069 > <Family> | |
| 4070 A | |
| 4071 | |
| 4072 > <PC_uM> | |
| 4073 0.270000 | |
| 4074 | |
| 4075 > <TG_uM> | |
| 4076 0.001800 | |
| 4077 | |
| 4078 > <RL_uM> | |
| 4079 0.002900 | |
| 4080 | |
| 4081 > <set> | |
| 4082 1 | |
| 4083 | |
| 4084 $$$$ | |
| 4085 3-10 | |
| 4086 Cerius2 12180216023D 1 1.00000 | |
| 4087 Structure written by MMmdl. | |
| 4088 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 4089 -6.3732 -1.2536 0.7238 N 0 0 0 0 0 0 | |
| 4090 -6.2800 -2.5485 0.4248 C 0 0 0 0 0 0 | |
| 4091 -5.1510 -3.1563 0.0619 N 0 0 0 0 0 0 | |
| 4092 -4.0232 -2.4078 -0.0106 C 0 0 0 0 0 0 | |
| 4093 -4.0133 -1.0439 0.2852 C 0 0 0 0 0 0 | |
| 4094 -5.2484 -0.5183 0.6678 C 0 0 0 0 0 0 | |
| 4095 -2.7969 -0.2220 0.2030 C 0 0 0 0 0 0 | |
| 4096 -2.0011 0.0016 1.3329 C 0 0 0 0 0 0 | |
| 4097 -0.8443 0.7890 1.2225 C 0 0 0 0 0 0 | |
| 4098 -0.4272 1.3744 0.0150 C 0 0 0 0 0 0 | |
| 4099 -1.2401 1.1391 -1.1041 C 0 0 0 0 0 0 | |
| 4100 -2.4020 0.3577 -1.0127 C 0 0 0 0 0 0 | |
| 4101 -7.4095 -3.3032 0.4934 N 0 0 0 0 0 0 | |
| 4102 -5.4193 0.8266 0.9431 N 0 0 0 0 0 0 | |
| 4103 0.7148 2.1825 -0.0803 N 0 0 0 0 0 0 | |
| 4104 -2.9176 -4.6140 -0.6983 C 0 0 0 0 0 0 | |
| 4105 -2.7540 -3.1210 -0.4360 C 0 0 0 0 0 0 | |
| 4106 1.6907 1.8090 -1.1210 C 0 0 0 0 0 0 | |
| 4107 3.0865 2.2703 -0.7519 C 0 0 0 0 0 0 | |
| 4108 3.7198 1.7795 0.4002 C 0 0 0 0 0 0 | |
| 4109 5.0071 2.2049 0.7441 C 0 0 0 0 0 0 | |
| 4110 5.6829 3.1264 -0.0650 C 0 0 0 0 0 0 | |
| 4111 5.0586 3.6138 -1.2201 C 0 0 0 0 0 0 | |
| 4112 3.7712 3.1881 -1.5612 C 0 0 0 0 0 0 | |
| 4113 -0.0514 0.9657 2.4186 N 0 3 0 0 0 0 | |
| 4114 -0.3875 1.8721 3.2025 O 0 0 0 0 0 0 | |
| 4115 0.8887 0.1729 2.6094 O 0 5 0 0 0 0 | |
| 4116 7.0503 3.6114 0.2594 C 0 0 0 0 0 0 | |
| 4117 7.6978 4.4062 -0.4028 O 0 0 0 0 0 0 | |
| 4118 7.5308 3.0756 1.3972 O 0 0 0 0 0 0 | |
| 4119 0.4359 3.6146 0.0812 C 0 0 0 0 0 0 | |
| 4120 -2.2747 -0.4329 2.2931 H 0 0 0 0 0 0 | |
| 4121 -0.9907 1.5773 -2.0693 H 0 0 0 0 0 0 | |
| 4122 -3.0036 0.2098 -1.9096 H 0 0 0 0 0 0 | |
| 4123 -7.3646 -4.2876 0.2762 H 0 0 0 0 0 0 | |
| 4124 -8.2814 -2.8768 0.7695 H 0 0 0 0 0 0 | |
| 4125 -4.6645 1.3360 1.3890 H 0 0 0 0 0 0 | |
| 4126 -6.3558 1.1041 1.2187 H 0 0 0 0 0 0 | |
| 4127 -1.9591 -5.0516 -0.9957 H 0 0 0 0 0 0 | |
| 4128 -3.6364 -4.7995 -1.5037 H 0 0 0 0 0 0 | |
| 4129 -3.2645 -5.1395 0.1977 H 0 0 0 0 0 0 | |
| 4130 -1.9970 -2.9938 0.3468 H 0 0 0 0 0 0 | |
| 4131 -2.3762 -2.6542 -1.3531 H 0 0 0 0 0 0 | |
| 4132 1.3890 2.2297 -2.0885 H 0 0 0 0 0 0 | |
| 4133 1.7312 0.7179 -1.2431 H 0 0 0 0 0 0 | |
| 4134 3.2058 1.0637 1.0406 H 0 0 0 0 0 0 | |
| 4135 5.4681 1.8087 1.6464 H 0 0 0 0 0 0 | |
| 4136 5.5683 4.3290 -1.8635 H 0 0 0 0 0 0 | |
| 4137 3.3056 3.5823 -2.4641 H 0 0 0 0 0 0 | |
| 4138 8.4328 3.4577 1.5223 H 0 0 0 0 0 0 | |
| 4139 1.3625 4.1808 0.2190 H 0 0 0 0 0 0 | |
| 4140 -0.1848 3.8013 0.9648 H 0 0 0 0 0 0 | |
| 4141 -0.0816 4.0140 -0.7984 H 0 0 0 0 0 0 | |
| 4142 1 2 2 0 0 0 | |
| 4143 1 6 1 0 0 0 | |
| 4144 2 3 1 0 0 0 | |
| 4145 2 13 1 0 0 0 | |
| 4146 3 4 2 0 0 0 | |
| 4147 4 5 1 0 0 0 | |
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| 4164 13 36 1 0 0 0 | |
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| 4168 15 31 1 0 0 0 | |
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| 4170 16 39 1 0 0 0 | |
| 4171 16 40 1 0 0 0 | |
| 4172 16 41 1 0 0 0 | |
| 4173 17 42 1 0 0 0 | |
| 4174 17 43 1 0 0 0 | |
| 4175 18 19 1 0 0 0 | |
| 4176 18 44 1 0 0 0 | |
| 4177 18 45 1 0 0 0 | |
| 4178 19 20 2 0 0 0 | |
| 4179 19 24 1 0 0 0 | |
| 4180 20 21 1 0 0 0 | |
| 4181 20 46 1 0 0 0 | |
| 4182 21 22 2 0 0 0 | |
| 4183 21 47 1 0 0 0 | |
| 4184 22 23 1 0 0 0 | |
| 4185 22 28 1 0 0 0 | |
| 4186 23 24 2 0 0 0 | |
| 4187 23 48 1 0 0 0 | |
| 4188 24 49 1 0 0 0 | |
| 4189 25 26 2 0 0 0 | |
| 4190 25 27 1 0 0 0 | |
| 4191 28 29 2 0 0 0 | |
| 4192 28 30 1 0 0 0 | |
| 4193 30 50 1 0 0 0 | |
| 4194 31 51 1 0 0 0 | |
| 4195 31 52 1 0 0 0 | |
| 4196 31 53 1 0 0 0 | |
| 4197 M CHG 2 25 1 27 -1 | |
| 4198 M END | |
| 4199 > <Name> | |
| 4200 3-10 | |
| 4201 | |
| 4202 > <Family> | |
| 4203 A | |
| 4204 | |
| 4205 > <PC_uM> | |
| 4206 0.270000 | |
| 4207 | |
| 4208 > <TG_uM> | |
| 4209 0.003100 | |
| 4210 | |
| 4211 > <RL_uM> | |
| 4212 0.003800 | |
| 4213 | |
| 4214 > <set> | |
| 4215 0 | |
| 4216 | |
| 4217 $$$$ | |
| 4218 3-14 | |
| 4219 Cerius2 12180216023D 1 1.00000 | |
| 4220 Structure written by MMmdl. | |
| 4221 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 4222 -6.8632 -1.6965 0.7747 N 0 0 0 0 0 0 | |
| 4223 -6.7839 -2.9921 0.4765 C 0 0 0 0 0 0 | |
| 4224 -5.6672 -3.6059 0.0870 N 0 0 0 0 0 0 | |
| 4225 -4.5375 -2.8634 -0.0146 C 0 0 0 0 0 0 | |
| 4226 -4.5135 -1.4993 0.2785 C 0 0 0 0 0 0 | |
| 4227 -5.7363 -0.9672 0.6898 C 0 0 0 0 0 0 | |
| 4228 -3.2951 -0.6834 0.1676 C 0 0 0 0 0 0 | |
| 4229 -2.4726 -0.4643 1.2790 C 0 0 0 0 0 0 | |
| 4230 -1.3180 0.3228 1.1444 C 0 0 0 0 0 0 | |
| 4231 -0.9295 0.9140 -0.0703 C 0 0 0 0 0 0 | |
| 4232 -1.7666 0.6795 -1.1718 C 0 0 0 0 0 0 | |
| 4233 -2.9268 -0.1021 -1.0559 C 0 0 0 0 0 0 | |
| 4234 -7.9150 -3.7412 0.5752 N 0 0 0 0 0 0 | |
| 4235 -5.8933 0.3786 0.9692 N 0 0 0 0 0 0 | |
| 4236 0.2025 1.7341 -0.1860 N 0 0 0 0 0 0 | |
| 4237 -3.4584 -5.0749 -0.7252 C 0 0 0 0 0 0 | |
| 4238 -3.2815 -3.5832 -0.4663 C 0 0 0 0 0 0 | |
| 4239 1.1566 1.3829 -1.2548 C 0 0 0 0 0 0 | |
| 4240 2.5518 1.8793 -0.9302 C 0 0 0 0 0 0 | |
| 4241 3.2267 1.4184 0.2107 C 0 0 0 0 0 0 | |
| 4242 4.5119 1.8783 0.5162 C 0 0 0 0 0 0 | |
| 4243 5.1418 2.8087 -0.3186 C 0 0 0 0 0 0 | |
| 4244 4.4827 3.2545 -1.4711 C 0 0 0 0 0 0 | |
| 4245 3.1966 2.7964 -1.7725 C 0 0 0 0 0 0 | |
| 4246 -0.4995 0.4962 2.3239 N 0 3 0 0 0 0 | |
| 4247 -0.8495 1.3657 3.1427 O 0 0 0 0 0 0 | |
| 4248 0.4754 -0.2639 2.4675 O 0 5 0 0 0 0 | |
| 4249 6.5125 3.3255 -0.0362 C 0 0 0 0 0 0 | |
| 4250 7.2424 3.6885 -0.9561 O 0 0 0 0 0 0 | |
| 4251 -0.0889 3.1613 -0.0014 C 0 0 0 0 0 0 | |
| 4252 6.8843 3.3953 1.2871 N 0 0 0 0 0 0 | |
| 4253 8.1777 3.8817 1.7020 C 0 0 0 0 0 0 | |
| 4254 -2.7240 -0.9018 2.2438 H 0 0 0 0 0 0 | |
| 4255 -1.5406 1.1222 -2.1408 H 0 0 0 0 0 0 | |
| 4256 -3.5501 -0.2455 -1.9389 H 0 0 0 0 0 0 | |
| 4257 -7.8797 -4.7262 0.3593 H 0 0 0 0 0 0 | |
| 4258 -8.7782 -3.3104 0.8709 H 0 0 0 0 0 0 | |
| 4259 -5.1264 0.8816 1.4018 H 0 0 0 0 0 0 | |
| 4260 -6.8223 0.6596 1.2662 H 0 0 0 0 0 0 | |
| 4261 -2.5075 -5.5175 -1.0393 H 0 0 0 0 0 0 | |
| 4262 -4.1922 -5.2564 -1.5178 H 0 0 0 0 0 0 | |
| 4263 -3.7922 -5.5988 0.1769 H 0 0 0 0 0 0 | |
| 4264 -2.5079 -3.4603 0.3009 H 0 0 0 0 0 0 | |
| 4265 -2.9201 -3.1182 -1.3909 H 0 0 0 0 0 0 | |
| 4266 0.8160 1.7938 -2.2132 H 0 0 0 0 0 0 | |
| 4267 1.2202 0.2930 -1.3760 H 0 0 0 0 0 0 | |
| 4268 2.7481 0.6957 0.8711 H 0 0 0 0 0 0 | |
| 4269 5.0097 1.4830 1.3985 H 0 0 0 0 0 0 | |
| 4270 4.9617 3.9699 -2.1373 H 0 0 0 0 0 0 | |
| 4271 2.7013 3.1654 -2.6699 H 0 0 0 0 0 0 | |
| 4272 0.8337 3.7375 0.1195 H 0 0 0 0 0 0 | |
| 4273 -0.6889 3.3300 0.9000 H 0 0 0 0 0 0 | |
| 4274 -0.6336 3.5632 -0.8631 H 0 0 0 0 0 0 | |
| 4275 6.2101 3.1784 2.0156 H 0 0 0 0 0 0 | |
| 4276 8.3426 3.5943 2.7430 H 0 0 0 0 0 0 | |
| 4277 8.1877 4.9709 1.6103 H 0 0 0 0 0 0 | |
| 4278 8.9581 3.4553 1.0663 H 0 0 0 0 0 0 | |
| 4279 1 2 2 0 0 0 | |
| 4280 1 6 1 0 0 0 | |
| 4281 2 3 1 0 0 0 | |
| 4282 2 13 1 0 0 0 | |
| 4283 3 4 2 0 0 0 | |
| 4284 4 5 1 0 0 0 | |
| 4285 4 17 1 0 0 0 | |
| 4286 5 6 2 0 0 0 | |
| 4287 5 7 1 0 0 0 | |
| 4288 6 14 1 0 0 0 | |
| 4289 7 8 2 0 0 0 | |
| 4290 7 12 1 0 0 0 | |
| 4291 8 9 1 0 0 0 | |
| 4292 8 33 1 0 0 0 | |
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| 4295 10 11 1 0 0 0 | |
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| 4297 11 12 2 0 0 0 | |
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| 4299 12 35 1 0 0 0 | |
| 4300 13 36 1 0 0 0 | |
| 4301 13 37 1 0 0 0 | |
| 4302 14 38 1 0 0 0 | |
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| 4308 16 41 1 0 0 0 | |
| 4309 16 42 1 0 0 0 | |
| 4310 17 43 1 0 0 0 | |
| 4311 17 44 1 0 0 0 | |
| 4312 18 19 1 0 0 0 | |
| 4313 18 45 1 0 0 0 | |
| 4314 18 46 1 0 0 0 | |
| 4315 19 20 2 0 0 0 | |
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| 4319 21 22 2 0 0 0 | |
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| 4323 23 24 2 0 0 0 | |
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| 4325 24 50 1 0 0 0 | |
| 4326 25 26 2 0 0 0 | |
| 4327 25 27 1 0 0 0 | |
| 4328 28 29 2 0 0 0 | |
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| 4330 30 51 1 0 0 0 | |
| 4331 30 52 1 0 0 0 | |
| 4332 30 53 1 0 0 0 | |
| 4333 31 32 1 0 0 0 | |
| 4334 31 54 1 0 0 0 | |
| 4335 32 55 1 0 0 0 | |
| 4336 32 56 1 0 0 0 | |
| 4337 32 57 1 0 0 0 | |
| 4338 M CHG 2 25 1 27 -1 | |
| 4339 M END | |
| 4340 > <Name> | |
| 4341 3-14 | |
| 4342 | |
| 4343 > <Family> | |
| 4344 A | |
| 4345 | |
| 4346 > <PC_uM> | |
| 4347 0.460000 | |
| 4348 | |
| 4349 > <TG_uM> | |
| 4350 0.007400 | |
| 4351 | |
| 4352 > <RL_uM> | |
| 4353 0.006800 | |
| 4354 | |
| 4355 > <set> | |
| 4356 0 | |
| 4357 | |
| 4358 $$$$ | |
| 4359 3-17 | |
| 4360 Cerius2 12180216023D 1 1.00000 | |
| 4361 Structure written by MMmdl. | |
| 4362 64 67 0 0 0 0 0 0 0 0999 V2000 | |
| 4363 -7.3797 -2.6040 0.7890 N 0 0 0 0 0 0 | |
| 4364 -7.2667 -3.8957 0.4841 C 0 0 0 0 0 0 | |
| 4365 -6.1437 -4.4720 0.0573 N 0 0 0 0 0 0 | |
| 4366 -5.0440 -3.6920 -0.0805 C 0 0 0 0 0 0 | |
| 4367 -5.0569 -2.3280 0.2138 C 0 0 0 0 0 0 | |
| 4368 -6.2816 -1.8371 0.6683 C 0 0 0 0 0 0 | |
| 4369 -3.8735 -1.4699 0.0578 C 0 0 0 0 0 0 | |
| 4370 -3.0037 -1.2410 1.1309 C 0 0 0 0 0 0 | |
| 4371 -1.8851 -0.4130 0.9512 C 0 0 0 0 0 0 | |
| 4372 -1.5811 0.2093 -0.2705 C 0 0 0 0 0 0 | |
| 4373 -2.4625 -0.0363 -1.3338 C 0 0 0 0 0 0 | |
| 4374 -3.5886 -0.8569 -1.1728 C 0 0 0 0 0 0 | |
| 4375 -8.3692 -4.6814 0.6154 N 0 0 0 0 0 0 | |
| 4376 -6.4737 -0.4977 0.9551 N 0 0 0 0 0 0 | |
| 4377 -0.4579 1.0338 -0.4414 N 0 0 0 0 0 0 | |
| 4378 -3.9243 -5.8598 -0.8598 C 0 0 0 0 0 0 | |
| 4379 -3.7802 -4.3692 -0.5746 C 0 0 0 0 0 0 | |
| 4380 0.6305 0.4159 -1.2243 C 0 0 0 0 0 0 | |
| 4381 1.9574 1.1033 -0.9740 C 0 0 0 0 0 0 | |
| 4382 2.5484 1.0770 0.2977 C 0 0 0 0 0 0 | |
| 4383 3.7691 1.7175 0.5294 C 0 0 0 0 0 0 | |
| 4384 4.4205 2.3912 -0.5099 C 0 0 0 0 0 0 | |
| 4385 3.8406 2.4155 -1.7834 C 0 0 0 0 0 0 | |
| 4386 2.6186 1.7753 -2.0127 C 0 0 0 0 0 0 | |
| 4387 -1.0287 -0.2030 2.0959 N 0 3 0 0 0 0 | |
| 4388 -1.2915 0.7557 2.8449 O 0 0 0 0 0 0 | |
| 4389 -0.1086 -1.0196 2.2821 O 0 5 0 0 0 0 | |
| 4390 5.7030 3.0659 -0.2333 C 0 0 0 0 0 0 | |
| 4391 -0.7769 2.4356 -0.7369 C 0 0 0 0 0 0 | |
| 4392 6.3122 3.1128 0.9121 N 0 0 0 0 0 0 | |
| 4393 7.4820 3.9812 0.6468 C 0 0 0 0 0 0 | |
| 4394 7.5697 4.0422 -0.8727 C 0 0 0 0 0 0 | |
| 4395 6.2607 3.6792 -1.3052 O 0 0 0 0 0 0 | |
| 4396 8.7266 3.3607 1.2709 C 0 0 0 0 0 0 | |
| 4397 7.2020 5.3570 1.2589 C 0 0 0 0 0 0 | |
| 4398 -3.1935 -1.6984 2.1004 H 0 0 0 0 0 0 | |
| 4399 -2.2856 0.4120 -2.3105 H 0 0 0 0 0 0 | |
| 4400 -4.2485 -1.0132 -2.0267 H 0 0 0 0 0 0 | |
| 4401 -8.3116 -5.6626 0.3875 H 0 0 0 0 0 0 | |
| 4402 -9.2369 -4.2778 0.9348 H 0 0 0 0 0 0 | |
| 4403 -5.7087 0.0328 1.3569 H 0 0 0 0 0 0 | |
| 4404 -7.4000 -0.2463 1.2846 H 0 0 0 0 0 0 | |
| 4405 -2.9726 -6.2692 -1.2137 H 0 0 0 0 0 0 | |
| 4406 -4.6782 -6.0452 -1.6325 H 0 0 0 0 0 0 | |
| 4407 -4.2143 -6.4116 0.0409 H 0 0 0 0 0 0 | |
| 4408 -2.9926 -4.2391 0.1770 H 0 0 0 0 0 0 | |
| 4409 -3.4530 -3.8781 -1.4982 H 0 0 0 0 0 0 | |
| 4410 0.3823 0.4392 -2.2932 H 0 0 0 0 0 0 | |
| 4411 0.7526 -0.6407 -0.9500 H 0 0 0 0 0 0 | |
| 4412 2.0536 0.5605 1.1190 H 0 0 0 0 0 0 | |
| 4413 4.2026 1.6868 1.5275 H 0 0 0 0 0 0 | |
| 4414 4.3247 2.9311 -2.6102 H 0 0 0 0 0 0 | |
| 4415 2.1843 1.8100 -3.0116 H 0 0 0 0 0 0 | |
| 4416 0.1008 3.0732 -0.5916 H 0 0 0 0 0 0 | |
| 4417 -1.5541 2.8098 -0.0603 H 0 0 0 0 0 0 | |
| 4418 -1.1205 2.5574 -1.7701 H 0 0 0 0 0 0 | |
| 4419 8.2774 3.3196 -1.2939 H 0 0 0 0 0 0 | |
| 4420 7.8206 5.0382 -1.2507 H 0 0 0 0 0 0 | |
| 4421 9.6169 3.9627 1.0598 H 0 0 0 0 0 0 | |
| 4422 8.9014 2.3497 0.8857 H 0 0 0 0 0 0 | |
| 4423 8.6227 3.2759 2.3585 H 0 0 0 0 0 0 | |
| 4424 8.0349 6.0456 1.0800 H 0 0 0 0 0 0 | |
| 4425 7.0494 5.2819 2.3416 H 0 0 0 0 0 0 | |
| 4426 6.2960 5.8060 0.8357 H 0 0 0 0 0 0 | |
| 4427 1 2 2 0 0 0 | |
| 4428 1 6 1 0 0 0 | |
| 4429 2 3 1 0 0 0 | |
| 4430 2 13 1 0 0 0 | |
| 4431 3 4 2 0 0 0 | |
| 4432 4 5 1 0 0 0 | |
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| 4438 7 12 1 0 0 0 | |
| 4439 8 9 1 0 0 0 | |
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| 4464 19 24 1 0 0 0 | |
| 4465 20 21 1 0 0 0 | |
| 4466 20 50 1 0 0 0 | |
| 4467 21 22 2 0 0 0 | |
| 4468 21 51 1 0 0 0 | |
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| 4471 23 24 2 0 0 0 | |
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| 4484 31 35 1 0 0 0 | |
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| 4487 32 58 1 0 0 0 | |
| 4488 34 59 1 0 0 0 | |
| 4489 34 60 1 0 0 0 | |
| 4490 34 61 1 0 0 0 | |
| 4491 35 62 1 0 0 0 | |
| 4492 35 63 1 0 0 0 | |
| 4493 35 64 1 0 0 0 | |
| 4494 M CHG 2 25 1 27 -1 | |
| 4495 M END | |
| 4496 > <Name> | |
| 4497 3-17 | |
| 4498 | |
| 4499 > <Family> | |
| 4500 A | |
| 4501 | |
| 4502 > <PC_uM> | |
| 4503 0.950000 | |
| 4504 | |
| 4505 > <TG_uM> | |
| 4506 0.014000 | |
| 4507 | |
| 4508 > <RL_uM> | |
| 4509 0.015000 | |
| 4510 | |
| 4511 > <set> | |
| 4512 2 | |
| 4513 | |
| 4514 $$$$ | |
| 4515 3-22 | |
| 4516 Cerius2 12180216023D 1 1.00000 | |
| 4517 Structure written by MMmdl. | |
| 4518 56 59 0 0 0 0 0 0 0 0999 V2000 | |
| 4519 -6.9528 -0.4217 -0.4649 N 0 0 0 0 0 0 | |
| 4520 -7.2343 -1.5705 0.1478 C 0 0 0 0 0 0 | |
| 4521 -6.3243 -2.3642 0.7112 N 0 0 0 0 0 0 | |
| 4522 -5.0261 -1.9776 0.6577 C 0 0 0 0 0 0 | |
| 4523 -4.6259 -0.7933 0.0368 C 0 0 0 0 0 0 | |
| 4524 -5.6619 -0.0500 -0.5301 C 0 0 0 0 0 0 | |
| 4525 -3.2219 -0.3629 -0.0244 C 0 0 0 0 0 0 | |
| 4526 -2.4155 -0.6869 -1.1194 C 0 0 0 0 0 0 | |
| 4527 -1.0698 -0.2659 -1.1643 C 0 0 0 0 0 0 | |
| 4528 -0.4648 0.4842 -0.1415 C 0 0 0 0 0 0 | |
| 4529 -1.3060 0.7897 0.9475 C 0 0 0 0 0 0 | |
| 4530 -2.6484 0.3821 1.0098 C 0 0 0 0 0 0 | |
| 4531 -8.5358 -1.9617 0.2036 N 0 0 0 0 0 0 | |
| 4532 -5.4396 1.1719 -1.1393 N 0 0 0 0 0 0 | |
| 4533 0.8249 0.9727 -0.0643 N 0 0 0 0 0 0 | |
| 4534 -4.5895 -4.1784 1.8937 C 0 0 0 0 0 0 | |
| 4535 -4.0112 -2.8911 1.3170 C 0 0 0 0 0 0 | |
| 4536 1.8828 0.9096 -1.0568 C 0 0 0 0 0 0 | |
| 4537 3.1008 1.6526 -0.5528 C 0 0 0 0 0 0 | |
| 4538 4.1231 0.9735 0.1224 C 0 0 0 0 0 0 | |
| 4539 5.2444 1.6623 0.5968 C 0 0 0 0 0 0 | |
| 4540 5.3644 3.0488 0.4186 C 0 0 0 0 0 0 | |
| 4541 4.3307 3.7262 -0.2495 C 0 0 0 0 0 0 | |
| 4542 3.2109 3.0385 -0.7252 C 0 0 0 0 0 0 | |
| 4543 -0.3446 -0.6791 -2.3424 N 0 3 0 0 0 0 | |
| 4544 0.2665 -1.7612 -2.2924 O 0 0 0 0 0 0 | |
| 4545 -0.4047 0.0573 -3.3431 O 0 5 0 0 0 0 | |
| 4546 6.5671 3.8312 0.9064 C 0 0 0 0 0 0 | |
| 4547 7.4132 3.0504 1.7689 O 0 0 0 0 0 0 | |
| 4548 8.7387 3.2877 1.2849 C 0 0 0 0 0 0 | |
| 4549 8.5378 3.5339 -0.1839 C 0 0 0 0 0 0 | |
| 4550 7.3246 4.2907 -0.2292 O 0 0 0 0 0 0 | |
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| 4557 -6.2605 1.6264 -1.5264 H 0 0 0 0 0 0 | |
| 4558 1.0811 1.4637 0.7930 H 0 0 0 0 0 0 | |
| 4559 -3.7929 -4.7797 2.3437 H 0 0 0 0 0 0 | |
| 4560 -5.0694 -4.7818 1.1156 H 0 0 0 0 0 0 | |
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| 4564 1.5596 1.3667 -1.9987 H 0 0 0 0 0 0 | |
| 4565 2.1593 -0.1301 -1.2623 H 0 0 0 0 0 0 | |
| 4566 4.0541 -0.1022 0.2827 H 0 0 0 0 0 0 | |
| 4567 6.0238 1.0999 1.1096 H 0 0 0 0 0 0 | |
| 4568 4.3956 4.8033 -0.4058 H 0 0 0 0 0 0 | |
| 4569 2.4225 3.5919 -1.2348 H 0 0 0 0 0 0 | |
| 4570 6.2293 4.7061 1.4738 H 0 0 0 0 0 0 | |
| 4571 9.3860 2.4338 1.4986 H 0 0 0 0 0 0 | |
| 4572 9.1288 4.1765 1.7921 H 0 0 0 0 0 0 | |
| 4573 8.3756 2.5992 -0.7316 H 0 0 0 0 0 0 | |
| 4574 9.3561 4.0888 -0.6487 H 0 0 0 0 0 0 | |
| 4575 1 2 2 0 0 0 | |
| 4576 1 6 1 0 0 0 | |
| 4577 2 3 1 0 0 0 | |
| 4578 2 13 1 0 0 0 | |
| 4579 3 4 2 0 0 0 | |
| 4580 4 5 1 0 0 0 | |
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| 4586 7 12 1 0 0 0 | |
| 4587 8 9 1 0 0 0 | |
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| 4589 9 10 2 0 0 0 | |
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| 4591 10 11 1 0 0 0 | |
| 4592 10 15 1 0 0 0 | |
| 4593 11 12 2 0 0 0 | |
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| 4595 12 35 1 0 0 0 | |
| 4596 13 36 1 0 0 0 | |
| 4597 13 37 1 0 0 0 | |
| 4598 14 38 1 0 0 0 | |
| 4599 14 39 1 0 0 0 | |
| 4600 15 18 1 0 0 0 | |
| 4601 15 40 1 0 0 0 | |
| 4602 16 17 1 0 0 0 | |
| 4603 16 41 1 0 0 0 | |
| 4604 16 42 1 0 0 0 | |
| 4605 16 43 1 0 0 0 | |
| 4606 17 44 1 0 0 0 | |
| 4607 17 45 1 0 0 0 | |
| 4608 18 19 1 0 0 0 | |
| 4609 18 46 1 0 0 0 | |
| 4610 18 47 1 0 0 0 | |
| 4611 19 20 2 0 0 0 | |
| 4612 19 24 1 0 0 0 | |
| 4613 20 21 1 0 0 0 | |
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| 4615 21 22 2 0 0 0 | |
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| 4620 23 50 1 0 0 0 | |
| 4621 24 51 1 0 0 0 | |
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| 4624 28 29 1 0 0 0 | |
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| 4627 29 30 1 0 0 0 | |
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| 4630 30 54 1 0 0 0 | |
| 4631 31 32 1 0 0 0 | |
| 4632 31 55 1 0 0 0 | |
| 4633 31 56 1 0 0 0 | |
| 4634 M CHG 2 25 1 27 -1 | |
| 4635 M END | |
| 4636 > <Name> | |
| 4637 3-22 | |
| 4638 | |
| 4639 > <Family> | |
| 4640 A | |
| 4641 | |
| 4642 > <PC_uM> | |
| 4643 0.930000 | |
| 4644 | |
| 4645 > <TG_uM> | |
| 4646 0.015000 | |
| 4647 | |
| 4648 > <RL_uM> | |
| 4649 0.016000 | |
| 4650 | |
| 4651 > <set> | |
| 4652 1 | |
| 4653 | |
| 4654 $$$$ | |
| 4655 3-25 | |
| 4656 Cerius2 12180216023D 1 1.00000 | |
| 4657 Structure written by MMmdl. | |
| 4658 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 4659 -6.5290 -0.2867 0.9937 N 0 0 0 0 0 0 | |
| 4660 -6.8684 -1.3744 0.3041 C 0 0 0 0 0 0 | |
| 4661 -6.0133 -2.1142 -0.4009 N 0 0 0 0 0 0 | |
| 4662 -4.7131 -1.7316 -0.4237 C 0 0 0 0 0 0 | |
| 4663 -4.2529 -0.6131 0.2727 C 0 0 0 0 0 0 | |
| 4664 -5.2338 0.0752 0.9885 C 0 0 0 0 0 0 | |
| 4665 -2.8464 -0.1844 0.2541 C 0 0 0 0 0 0 | |
| 4666 -1.9088 -0.7308 1.1355 C 0 0 0 0 0 0 | |
| 4667 -0.5650 -0.2993 1.1063 C 0 0 0 0 0 0 | |
| 4668 -0.0916 0.6802 0.2170 C 0 0 0 0 0 0 | |
| 4669 -1.0629 1.2067 -0.6576 C 0 0 0 0 0 0 | |
| 4670 -2.4035 0.7902 -0.6447 C 0 0 0 0 0 0 | |
| 4671 -8.1736 -1.7571 0.3168 N 0 0 0 0 0 0 | |
| 4672 -4.9511 1.2324 1.6916 N 0 0 0 0 0 0 | |
| 4673 1.1752 1.2179 0.1038 N 0 0 0 0 0 0 | |
| 4674 -4.4263 -3.7248 -2.0070 C 0 0 0 0 0 0 | |
| 4675 -3.7646 -2.5795 -1.2486 C 0 0 0 0 0 0 | |
| 4676 2.3483 0.9728 0.9234 C 0 0 0 0 0 0 | |
| 4677 3.4559 1.9216 0.5171 C 0 0 0 0 0 0 | |
| 4678 3.5591 3.1888 1.1087 C 0 0 0 0 0 0 | |
| 4679 4.5677 4.0785 0.7225 C 0 0 0 0 0 0 | |
| 4680 5.4888 3.7127 -0.2661 C 0 0 0 0 0 0 | |
| 4681 5.3741 2.4561 -0.8761 C 0 0 0 0 0 0 | |
| 4682 4.3661 1.5680 -0.4882 C 0 0 0 0 0 0 | |
| 4683 0.3064 -0.9615 2.0486 N 0 3 0 0 0 0 | |
| 4684 0.3369 -0.5219 3.2121 O 0 0 0 0 0 0 | |
| 4685 0.9469 -1.9487 1.6456 O 0 5 0 0 0 0 | |
| 4686 6.5795 4.6238 -0.7193 C 0 0 0 0 0 0 | |
| 4687 7.1333 4.4714 -1.8058 O 0 0 0 0 0 0 | |
| 4688 6.9620 5.6252 0.1251 N 0 0 0 0 0 0 | |
| 4689 -2.2164 -1.4954 1.8486 H 0 0 0 0 0 0 | |
| 4690 -0.7832 1.9780 -1.3767 H 0 0 0 0 0 0 | |
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| 4692 -8.4585 -2.5754 -0.2002 H 0 0 0 0 0 0 | |
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| 4694 -4.0496 1.3193 2.1478 H 0 0 0 0 0 0 | |
| 4695 -5.7331 1.6505 2.1851 H 0 0 0 0 0 0 | |
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| 4698 -5.1811 -3.3536 -2.7086 H 0 0 0 0 0 0 | |
| 4699 -4.9127 -4.4279 -1.3219 H 0 0 0 0 0 0 | |
| 4700 -3.0020 -3.0029 -0.5850 H 0 0 0 0 0 0 | |
| 4701 -3.2600 -1.9370 -1.9796 H 0 0 0 0 0 0 | |
| 4702 2.6964 -0.0588 0.8022 H 0 0 0 0 0 0 | |
| 4703 2.1245 1.1327 1.9841 H 0 0 0 0 0 0 | |
| 4704 2.8454 3.4952 1.8733 H 0 0 0 0 0 0 | |
| 4705 4.5987 5.0581 1.1920 H 0 0 0 0 0 0 | |
| 4706 6.0712 2.1578 -1.6574 H 0 0 0 0 0 0 | |
| 4707 4.2944 0.5975 -0.9781 H 0 0 0 0 0 0 | |
| 4708 7.7048 6.2614 -0.1441 H 0 0 0 0 0 0 | |
| 4709 6.5862 5.7614 1.0562 H 0 0 0 0 0 0 | |
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| 4711 1 6 1 0 0 0 | |
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| 4750 21 22 2 0 0 0 | |
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| 4759 28 29 2 0 0 0 | |
| 4760 28 30 1 0 0 0 | |
| 4761 30 50 1 0 0 0 | |
| 4762 30 51 1 0 0 0 | |
| 4763 M CHG 2 25 1 27 -1 | |
| 4764 M END | |
| 4765 > <Name> | |
| 4766 3-25 | |
| 4767 | |
| 4768 > <Family> | |
| 4769 A | |
| 4770 | |
| 4771 > <PC_uM> | |
| 4772 0.530000 | |
| 4773 | |
| 4774 > <TG_uM> | |
| 4775 0.003700 | |
| 4776 | |
| 4777 > <RL_uM> | |
| 4778 0.007500 | |
| 4779 | |
| 4780 > <set> | |
| 4781 0 | |
| 4782 | |
| 4783 $$$$ | |
| 4784 3-26 | |
| 4785 Cerius2 12180216023D 1 1.00000 | |
| 4786 Structure written by MMmdl. | |
| 4787 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 4788 -7.0952 -0.5413 0.6117 N 0 0 0 0 0 0 | |
| 4789 -7.3909 -1.6660 -0.0381 C 0 0 0 0 0 0 | |
| 4790 -6.4898 -2.4556 -0.6213 N 0 0 0 0 0 0 | |
| 4791 -5.1871 -2.0863 -0.5566 C 0 0 0 0 0 0 | |
| 4792 -4.7722 -0.9274 0.1013 C 0 0 0 0 0 0 | |
| 4793 -5.7996 -0.1894 0.6912 C 0 0 0 0 0 0 | |
| 4794 -3.3641 -0.5099 0.1667 C 0 0 0 0 0 0 | |
| 4795 -2.5061 -1.0059 1.1524 C 0 0 0 0 0 0 | |
| 4796 -1.1583 -0.5911 1.1995 C 0 0 0 0 0 0 | |
| 4797 -0.6038 0.3246 0.2891 C 0 0 0 0 0 0 | |
| 4798 -1.4955 0.7999 -0.6930 C 0 0 0 0 0 0 | |
| 4799 -2.8389 0.3973 -0.7581 C 0 0 0 0 0 0 | |
| 4800 -8.6982 -2.0336 -0.1167 N 0 0 0 0 0 0 | |
| 4801 -5.5604 1.0073 1.3427 N 0 0 0 0 0 0 | |
| 4802 0.6729 0.8506 0.2514 N 0 0 0 0 0 0 | |
| 4803 -4.7862 -4.2107 -1.9322 C 0 0 0 0 0 0 | |
| 4804 -4.1833 -2.9904 -1.2454 C 0 0 0 0 0 0 | |
| 4805 1.7445 0.7032 1.2201 C 0 0 0 0 0 0 | |
| 4806 2.8637 1.6669 0.8881 C 0 0 0 0 0 0 | |
| 4807 2.7968 3.0022 1.3114 C 0 0 0 0 0 0 | |
| 4808 3.8197 3.9000 0.9940 C 0 0 0 0 0 0 | |
| 4809 4.9282 3.4756 0.2506 C 0 0 0 0 0 0 | |
| 4810 4.9885 2.1496 -0.1959 C 0 0 0 0 0 0 | |
| 4811 3.9615 1.2532 0.1203 C 0 0 0 0 0 0 | |
| 4812 -0.3681 -1.2105 2.2377 N 0 3 0 0 0 0 | |
| 4813 -0.4501 -0.7349 3.3844 O 0 0 0 0 0 0 | |
| 4814 0.3191 -2.1994 1.9268 O 0 5 0 0 0 0 | |
| 4815 5.9950 4.4690 -0.0670 C 0 0 0 0 0 0 | |
| 4816 5.7277 5.6669 -0.1390 O 0 0 0 0 0 0 | |
| 4817 7.2678 3.9748 -0.2398 N 0 0 0 0 0 0 | |
| 4818 8.3933 4.8255 -0.5433 C 0 0 0 0 0 0 | |
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| 4823 -9.4080 -1.4543 0.3062 H 0 0 0 0 0 0 | |
| 4824 -4.6970 1.1161 1.8637 H 0 0 0 0 0 0 | |
| 4825 -6.3745 1.4613 1.7443 H 0 0 0 0 0 0 | |
| 4826 0.9115 1.4245 -0.5580 H 0 0 0 0 0 0 | |
| 4827 -3.9974 -4.8044 -2.4053 H 0 0 0 0 0 0 | |
| 4828 -5.4998 -3.9180 -2.7097 H 0 0 0 0 0 0 | |
| 4829 -5.3066 -4.8538 -1.2145 H 0 0 0 0 0 0 | |
| 4830 -3.4574 -3.3430 -0.5036 H 0 0 0 0 0 0 | |
| 4831 -3.6429 -2.4072 -2.0003 H 0 0 0 0 0 0 | |
| 4832 2.1316 -0.3213 1.2138 H 0 0 0 0 0 0 | |
| 4833 1.3906 0.9252 2.2331 H 0 0 0 0 0 0 | |
| 4834 1.9421 3.3509 1.8905 H 0 0 0 0 0 0 | |
| 4835 3.7470 4.9310 1.3361 H 0 0 0 0 0 0 | |
| 4836 5.8132 1.7984 -0.8115 H 0 0 0 0 0 0 | |
| 4837 4.0217 0.2278 -0.2434 H 0 0 0 0 0 0 | |
| 4838 7.4577 2.9911 -0.0707 H 0 0 0 0 0 0 | |
| 4839 8.7084 5.3278 0.3749 H 0 0 0 0 0 0 | |
| 4840 8.1082 5.5731 -1.2883 H 0 0 0 0 0 0 | |
| 4841 9.2071 4.2055 -0.9261 H 0 0 0 0 0 0 | |
| 4842 1 2 2 0 0 0 | |
| 4843 1 6 1 0 0 0 | |
| 4844 2 3 1 0 0 0 | |
| 4845 2 13 1 0 0 0 | |
| 4846 3 4 2 0 0 0 | |
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| 4884 22 23 1 0 0 0 | |
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| 4886 23 24 2 0 0 0 | |
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| 4888 24 50 1 0 0 0 | |
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| 4894 30 51 1 0 0 0 | |
| 4895 31 52 1 0 0 0 | |
| 4896 31 53 1 0 0 0 | |
| 4897 31 54 1 0 0 0 | |
| 4898 M CHG 2 25 1 27 -1 | |
| 4899 M END | |
| 4900 > <Name> | |
| 4901 3-26 | |
| 4902 | |
| 4903 > <Family> | |
| 4904 A | |
| 4905 | |
| 4906 > <PC_uM> | |
| 4907 0.580000 | |
| 4908 | |
| 4909 > <TG_uM> | |
| 4910 0.004300 | |
| 4911 | |
| 4912 > <RL_uM> | |
| 4913 0.006000 | |
| 4914 | |
| 4915 > <set> | |
| 4916 0 | |
| 4917 | |
| 4918 $$$$ | |
| 4919 3-28 | |
| 4920 Cerius2 12180216023D 1 1.00000 | |
| 4921 Structure written by MMmdl. | |
| 4922 64 67 0 0 0 0 0 0 0 0999 V2000 | |
| 4923 -7.7198 -0.5169 0.1865 N 0 0 0 0 0 0 | |
| 4924 -7.8881 -1.7964 -0.1440 C 0 0 0 0 0 0 | |
| 4925 -6.9079 -2.6024 -0.5498 N 0 0 0 0 0 0 | |
| 4926 -5.6573 -2.0866 -0.6356 C 0 0 0 0 0 0 | |
| 4927 -5.3751 -0.7584 -0.3125 C 0 0 0 0 0 0 | |
| 4928 -6.4747 -0.0134 0.1162 C 0 0 0 0 0 0 | |
| 4929 -4.0247 -0.1856 -0.4110 C 0 0 0 0 0 0 | |
| 4930 -3.1528 -0.2024 0.6828 C 0 0 0 0 0 0 | |
| 4931 -1.8623 0.3539 0.5728 C 0 0 0 0 0 0 | |
| 4932 -1.3919 0.9559 -0.6159 C 0 0 0 0 0 0 | |
| 4933 -2.2808 0.9355 -1.7028 C 0 0 0 0 0 0 | |
| 4934 -3.5701 0.3874 -1.6040 C 0 0 0 0 0 0 | |
| 4935 -9.1425 -2.3168 -0.0660 N 0 0 0 0 0 0 | |
| 4936 -6.3726 1.3302 0.4292 N 0 0 0 0 0 0 | |
| 4937 -0.1127 1.4744 -0.7433 N 0 0 0 0 0 0 | |
| 4938 -5.0114 -4.4548 -1.3675 C 0 0 0 0 0 0 | |
| 4939 -4.5625 -3.0195 -1.1156 C 0 0 0 0 0 0 | |
| 4940 0.4368 2.0477 -1.9616 C 0 0 0 0 0 0 | |
| 4941 1.8547 2.5130 -1.7074 C 0 0 0 0 0 0 | |
| 4942 2.9137 1.5896 -1.6968 C 0 0 0 0 0 0 | |
| 4943 4.2205 2.0121 -1.4447 C 0 0 0 0 0 0 | |
| 4944 4.4694 3.3635 -1.1878 C 0 0 0 0 0 0 | |
| 4945 3.4296 4.2960 -1.1994 C 0 0 0 0 0 0 | |
| 4946 2.1244 3.8673 -1.4497 C 0 0 0 0 0 0 | |
| 4947 -1.0101 0.2681 1.7563 N 0 3 0 0 0 0 | |
| 4948 -0.3373 1.2660 2.0757 O 0 0 0 0 0 0 | |
| 4949 -1.0113 -0.8013 2.3962 O 0 5 0 0 0 0 | |
| 4950 5.8508 3.8216 -0.9394 C 0 0 0 0 0 0 | |
| 4951 6.4165 4.4325 -1.8466 O 0 0 0 0 0 0 | |
| 4952 6.4364 3.5369 0.2889 N 0 0 0 0 0 0 | |
| 4953 7.8282 3.9141 0.5350 C 0 0 0 0 0 0 | |
| 4954 5.7440 2.9469 1.4417 C 0 0 0 0 0 0 | |
| 4955 6.5046 1.7299 1.9612 C 0 0 0 0 0 0 | |
| 4956 7.9631 2.0764 2.2584 C 0 0 0 0 0 0 | |
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| 4958 -3.4773 -0.6468 1.6231 H 0 0 0 0 0 0 | |
| 4959 -1.9971 1.3580 -2.6651 H 0 0 0 0 0 0 | |
| 4960 -4.2179 0.4154 -2.4804 H 0 0 0 0 0 0 | |
| 4961 -9.2969 -3.2828 -0.3123 H 0 0 0 0 0 0 | |
| 4962 -9.9088 -1.7338 0.2356 H 0 0 0 0 0 0 | |
| 4963 -5.5224 1.6673 0.8670 H 0 0 0 0 0 0 | |
| 4964 -7.2299 1.7766 0.7383 H 0 0 0 0 0 0 | |
| 4965 0.4209 1.6536 0.1084 H 0 0 0 0 0 0 | |
| 4966 -4.1645 -5.0600 -1.7065 H 0 0 0 0 0 0 | |
| 4967 -5.7870 -4.5000 -2.1393 H 0 0 0 0 0 0 | |
| 4968 -5.4091 -4.9119 -0.4551 H 0 0 0 0 0 0 | |
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| 4970 -4.1447 -2.6222 -2.0481 H 0 0 0 0 0 0 | |
| 4971 -0.1728 2.8953 -2.2977 H 0 0 0 0 0 0 | |
| 4972 0.4464 1.3061 -2.7699 H 0 0 0 0 0 0 | |
| 4973 2.7198 0.5340 -1.8847 H 0 0 0 0 0 0 | |
| 4974 5.0346 1.2907 -1.4460 H 0 0 0 0 0 0 | |
| 4975 3.6290 5.3484 -1.0093 H 0 0 0 0 0 0 | |
| 4976 1.3149 4.5968 -1.4444 H 0 0 0 0 0 0 | |
| 4977 7.8239 4.7197 1.2784 H 0 0 0 0 0 0 | |
| 4978 8.2938 4.3095 -0.3732 H 0 0 0 0 0 0 | |
| 4979 4.7149 2.6692 1.2069 H 0 0 0 0 0 0 | |
| 4980 5.6944 3.7217 2.2167 H 0 0 0 0 0 0 | |
| 4981 6.4700 0.9304 1.2107 H 0 0 0 0 0 0 | |
| 4982 6.0214 1.3470 2.8668 H 0 0 0 0 0 0 | |
| 4983 8.5095 1.1719 2.5479 H 0 0 0 0 0 0 | |
| 4984 8.0091 2.7671 3.1092 H 0 0 0 0 0 0 | |
| 4985 9.6483 3.0367 1.3023 H 0 0 0 0 0 0 | |
| 4986 8.7173 1.9729 0.2455 H 0 0 0 0 0 0 | |
| 4987 1 2 2 0 0 0 | |
| 4988 1 6 1 0 0 0 | |
| 4989 2 3 1 0 0 0 | |
| 4990 2 13 1 0 0 0 | |
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| 5000 8 36 1 0 0 0 | |
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| 5027 21 22 2 0 0 0 | |
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| 5050 34 61 1 0 0 0 | |
| 5051 34 62 1 0 0 0 | |
| 5052 35 63 1 0 0 0 | |
| 5053 35 64 1 0 0 0 | |
| 5054 M CHG 2 25 1 27 -1 | |
| 5055 M END | |
| 5056 > <Name> | |
| 5057 3-28 | |
| 5058 | |
| 5059 > <Family> | |
| 5060 A | |
| 5061 | |
| 5062 > <PC_uM> | |
| 5063 2.200000 | |
| 5064 | |
| 5065 > <TG_uM> | |
| 5066 0.140000 | |
| 5067 | |
| 5068 > <RL_uM> | |
| 5069 0.270000 | |
| 5070 | |
| 5071 > <set> | |
| 5072 2 | |
| 5073 | |
| 5074 $$$$ | |
| 5075 3-27 | |
| 5076 Cerius2 12180216023D 1 1.00000 | |
| 5077 Structure written by MMmdl. | |
| 5078 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 5079 -7.1917 -0.6984 -1.1557 N 0 0 0 0 0 0 | |
| 5080 -7.4542 -1.8381 -0.5177 C 0 0 0 0 0 0 | |
| 5081 -6.5436 -2.5618 0.1319 N 0 0 0 0 0 0 | |
| 5082 -5.2665 -2.1076 0.1488 C 0 0 0 0 0 0 | |
| 5083 -4.8868 -0.9273 -0.4919 C 0 0 0 0 0 0 | |
| 5084 -5.9198 -0.2617 -1.1534 C 0 0 0 0 0 0 | |
| 5085 -3.5065 -0.4224 -0.4765 C 0 0 0 0 0 0 | |
| 5086 -2.5796 -0.8255 -1.4419 C 0 0 0 0 0 0 | |
| 5087 -1.2587 -0.3300 -1.4136 C 0 0 0 0 0 0 | |
| 5088 -0.7987 0.5774 -0.4440 C 0 0 0 0 0 0 | |
| 5089 -1.7595 0.9602 0.5140 C 0 0 0 0 0 0 | |
| 5090 -3.0781 0.4778 0.5033 C 0 0 0 0 0 0 | |
| 5091 -8.7355 -2.2950 -0.5283 N 0 0 0 0 0 0 | |
| 5092 -5.7187 0.9453 -1.7988 N 0 0 0 0 0 0 | |
| 5093 0.4528 1.1457 -0.3052 N 0 0 0 0 0 0 | |
| 5094 -4.8159 -4.2032 1.5517 C 0 0 0 0 0 0 | |
| 5095 -4.2521 -2.9419 0.9069 C 0 0 0 0 0 0 | |
| 5096 1.6286 0.9698 -1.1380 C 0 0 0 0 0 0 | |
| 5097 2.7608 1.8245 -0.6093 C 0 0 0 0 0 0 | |
| 5098 3.5931 1.3450 0.4149 C 0 0 0 0 0 0 | |
| 5099 4.6321 2.1342 0.9122 C 0 0 0 0 0 0 | |
| 5100 4.8496 3.4098 0.3804 C 0 0 0 0 0 0 | |
| 5101 4.0083 3.9125 -0.6160 C 0 0 0 0 0 0 | |
| 5102 2.9692 3.1201 -1.1095 C 0 0 0 0 0 0 | |
| 5103 -0.4026 -0.8327 -2.4616 N 0 3 0 0 0 0 | |
| 5104 0.2403 -1.8722 -2.2301 O 0 0 0 0 0 0 | |
| 5105 -0.3885 -0.2139 -3.5405 O 0 5 0 0 0 0 | |
| 5106 5.9328 4.2683 0.9126 C 0 0 0 0 0 0 | |
| 5107 5.6111 5.3439 1.4196 O 0 0 0 0 0 0 | |
| 5108 7.2492 3.8216 0.8293 N 0 0 0 0 0 0 | |
| 5109 8.3012 4.5531 1.5211 C 0 0 0 0 0 0 | |
| 5110 7.6863 2.6565 0.0626 C 0 0 0 0 0 0 | |
| 5111 -2.8783 -1.5257 -2.2216 H 0 0 0 0 0 0 | |
| 5112 -1.4883 1.6632 1.3028 H 0 0 0 0 0 0 | |
| 5113 -3.7677 0.8214 1.2741 H 0 0 0 0 0 0 | |
| 5114 -8.9613 -3.1561 -0.0531 H 0 0 0 0 0 0 | |
| 5115 -9.4491 -1.7730 -1.0143 H 0 0 0 0 0 0 | |
| 5116 -4.8336 1.1095 -2.2659 H 0 0 0 0 0 0 | |
| 5117 -6.5337 1.3423 -2.2548 H 0 0 0 0 0 0 | |
| 5118 0.5850 1.7815 0.4823 H 0 0 0 0 0 0 | |
| 5119 -4.0222 -4.7439 2.0774 H 0 0 0 0 0 0 | |
| 5120 -5.2427 -4.8772 0.8011 H 0 0 0 0 0 0 | |
| 5121 -5.5980 -3.9623 2.2793 H 0 0 0 0 0 0 | |
| 5122 -3.8072 -2.3251 1.6968 H 0 0 0 0 0 0 | |
| 5123 -3.4534 -3.2406 0.2179 H 0 0 0 0 0 0 | |
| 5124 1.4177 1.2618 -2.1724 H 0 0 0 0 0 0 | |
| 5125 1.9511 -0.0771 -1.1396 H 0 0 0 0 0 0 | |
| 5126 3.4302 0.3520 0.8327 H 0 0 0 0 0 0 | |
| 5127 5.2623 1.7530 1.7129 H 0 0 0 0 0 0 | |
| 5128 4.1597 4.9144 -1.0124 H 0 0 0 0 0 0 | |
| 5129 2.3191 3.5193 -1.8873 H 0 0 0 0 0 0 | |
| 5130 8.8439 3.8592 2.1698 H 0 0 0 0 0 0 | |
| 5131 7.8995 5.3661 2.1313 H 0 0 0 0 0 0 | |
| 5132 8.9860 4.9710 0.7776 H 0 0 0 0 0 0 | |
| 5133 8.5875 2.9191 -0.5003 H 0 0 0 0 0 0 | |
| 5134 6.9291 2.3214 -0.6484 H 0 0 0 0 0 0 | |
| 5135 7.9185 1.8482 0.7620 H 0 0 0 0 0 0 | |
| 5136 1 2 2 0 0 0 | |
| 5137 1 6 1 0 0 0 | |
| 5138 2 3 1 0 0 0 | |
| 5139 2 13 1 0 0 0 | |
| 5140 3 4 2 0 0 0 | |
| 5141 4 5 1 0 0 0 | |
| 5142 4 17 1 0 0 0 | |
| 5143 5 6 2 0 0 0 | |
| 5144 5 7 1 0 0 0 | |
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| 5182 24 51 1 0 0 0 | |
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| 5184 25 27 1 0 0 0 | |
| 5185 28 29 2 0 0 0 | |
| 5186 28 30 1 0 0 0 | |
| 5187 30 31 1 0 0 0 | |
| 5188 30 32 1 0 0 0 | |
| 5189 31 52 1 0 0 0 | |
| 5190 31 53 1 0 0 0 | |
| 5191 31 54 1 0 0 0 | |
| 5192 32 55 1 0 0 0 | |
| 5193 32 56 1 0 0 0 | |
| 5194 32 57 1 0 0 0 | |
| 5195 M CHG 2 25 1 27 -1 | |
| 5196 M END | |
| 5197 > <Name> | |
| 5198 3-27 | |
| 5199 | |
| 5200 > <Family> | |
| 5201 A | |
| 5202 | |
| 5203 > <PC_uM> | |
| 5204 1.300000 | |
| 5205 | |
| 5206 > <TG_uM> | |
| 5207 0.007900 | |
| 5208 | |
| 5209 > <RL_uM> | |
| 5210 0.008900 | |
| 5211 | |
| 5212 > <set> | |
| 5213 0 | |
| 5214 | |
| 5215 $$$$ | |
| 5216 4-4a | |
| 5217 Cerius2 12180216023D 1 1.00000 | |
| 5218 Structure written by MMmdl. | |
| 5219 40 41 0 0 0 0 0 0 0 0999 V2000 | |
| 5220 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 | |
| 5221 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 | |
| 5222 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 | |
| 5223 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 | |
| 5224 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 | |
| 5225 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 | |
| 5226 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 | |
| 5227 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 | |
| 5228 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 | |
| 5229 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 | |
| 5230 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 | |
| 5231 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 | |
| 5232 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 | |
| 5233 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 | |
| 5234 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 | |
| 5235 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 | |
| 5236 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 | |
| 5237 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 | |
| 5238 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 | |
| 5239 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 | |
| 5240 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 | |
| 5241 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 | |
| 5242 0.4262 0.4185 1.1614 H 0 0 0 0 0 0 | |
| 5243 -0.2661 3.4688 -2.6934 H 0 0 0 0 0 0 | |
| 5244 -2.1146 2.0414 -1.9262 H 0 0 0 0 0 0 | |
| 5245 -5.2400 -3.0415 1.0788 H 0 0 0 0 0 0 | |
| 5246 -5.8633 -1.7126 2.0380 H 0 0 0 0 0 0 | |
| 5247 -2.1930 2.4786 1.6691 H 0 0 0 0 0 0 | |
| 5248 -3.8238 2.2354 2.1458 H 0 0 0 0 0 0 | |
| 5249 -0.8402 -3.4888 -2.3751 H 0 0 0 0 0 0 | |
| 5250 -2.5676 -3.1472 -2.1847 H 0 0 0 0 0 0 | |
| 5251 -1.6329 -3.7939 -0.8220 H 0 0 0 0 0 0 | |
| 5252 -0.2606 -1.7116 -0.7716 H 0 0 0 0 0 0 | |
| 5253 -1.1837 -1.0717 -2.1455 H 0 0 0 0 0 0 | |
| 5254 5.8561 1.3907 2.1646 H 0 0 0 0 0 0 | |
| 5255 4.3223 2.2716 2.1987 H 0 0 0 0 0 0 | |
| 5256 5.4590 2.5100 0.8291 H 0 0 0 0 0 0 | |
| 5257 5.9210 -0.7361 1.0996 H 0 0 0 0 0 0 | |
| 5258 5.9156 0.0519 -0.5099 H 0 0 0 0 0 0 | |
| 5259 4.6824 -1.1784 -0.0994 H 0 0 0 0 0 0 | |
| 5260 1 2 2 0 0 0 | |
| 5261 1 6 1 0 0 0 | |
| 5262 2 3 1 0 0 0 | |
| 5263 2 13 1 0 0 0 | |
| 5264 3 4 2 0 0 0 | |
| 5265 4 5 1 0 0 0 | |
| 5266 4 17 1 0 0 0 | |
| 5267 5 6 2 0 0 0 | |
| 5268 5 7 1 0 0 0 | |
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| 5271 7 12 1 0 0 0 | |
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| 5289 17 33 1 0 0 0 | |
| 5290 17 34 1 0 0 0 | |
| 5291 18 19 2 0 0 0 | |
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| 5293 20 21 1 0 0 0 | |
| 5294 20 22 1 0 0 0 | |
| 5295 21 35 1 0 0 0 | |
| 5296 21 36 1 0 0 0 | |
| 5297 21 37 1 0 0 0 | |
| 5298 22 38 1 0 0 0 | |
| 5299 22 39 1 0 0 0 | |
| 5300 22 40 1 0 0 0 | |
| 5301 M END | |
| 5302 > <Name> | |
| 5303 4-4a | |
| 5304 | |
| 5305 > <Family> | |
| 5306 A | |
| 5307 | |
| 5308 > <PC_uM> | |
| 5309 2.800000 | |
| 5310 | |
| 5311 > <TG_uM> | |
| 5312 0.310000 | |
| 5313 | |
| 5314 > <RL_uM> | |
| 5315 18.900000 | |
| 5316 | |
| 5317 > <set> | |
| 5318 0 | |
| 5319 | |
| 5320 $$$$ | |
| 5321 4-4b | |
| 5322 Cerius2 12180216023D 1 1.00000 | |
| 5323 Structure written by MMmdl. | |
| 5324 41 42 0 0 0 0 0 0 0 0999 V2000 | |
| 5325 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 | |
| 5326 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 | |
| 5327 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 | |
| 5328 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 | |
| 5329 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 | |
| 5330 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 | |
| 5331 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 | |
| 5332 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 | |
| 5333 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 | |
| 5334 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 | |
| 5335 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 | |
| 5336 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 | |
| 5337 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 | |
| 5338 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 | |
| 5339 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 | |
| 5340 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 | |
| 5341 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 | |
| 5342 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 | |
| 5343 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 | |
| 5344 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 | |
| 5345 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 | |
| 5346 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 | |
| 5347 0.2134 0.1428 -1.1742 H 0 0 0 0 0 0 | |
| 5348 -0.2064 3.4460 2.5092 H 0 0 0 0 0 0 | |
| 5349 -2.1509 2.0833 1.8709 H 0 0 0 0 0 0 | |
| 5350 -5.6318 -2.9789 -0.7498 H 0 0 0 0 0 0 | |
| 5351 -6.2078 -1.6737 -1.7693 H 0 0 0 0 0 0 | |
| 5352 -3.9591 2.1407 -2.1579 H 0 0 0 0 0 0 | |
| 5353 -2.3047 2.3184 -1.7363 H 0 0 0 0 0 0 | |
| 5354 -1.1591 -3.4841 2.5996 H 0 0 0 0 0 0 | |
| 5355 -2.0035 -3.8267 1.0818 H 0 0 0 0 0 0 | |
| 5356 -2.8719 -3.0668 2.4299 H 0 0 0 0 0 0 | |
| 5357 -1.3902 -1.0669 2.2536 H 0 0 0 0 0 0 | |
| 5358 -0.5325 -1.8215 0.8957 H 0 0 0 0 0 0 | |
| 5359 3.0853 0.1191 0.7956 H 0 0 0 0 0 0 | |
| 5360 4.9524 -1.2424 0.7077 H 0 0 0 0 0 0 | |
| 5361 6.0664 0.1422 0.7459 H 0 0 0 0 0 0 | |
| 5362 6.1541 -1.0523 -0.5689 H 0 0 0 0 0 0 | |
| 5363 5.9030 0.4255 -2.2874 H 0 0 0 0 0 0 | |
| 5364 5.3875 1.9799 -1.6031 H 0 0 0 0 0 0 | |
| 5365 4.2896 1.0407 -2.6423 H 0 0 0 0 0 0 | |
| 5366 1 2 2 0 0 0 | |
| 5367 1 6 1 0 0 0 | |
| 5368 2 3 1 0 0 0 | |
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| 5370 3 4 2 0 0 0 | |
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| 5407 22 41 1 0 0 0 | |
| 5408 M END | |
| 5409 > <Name> | |
| 5410 4-4b | |
| 5411 | |
| 5412 > <Family> | |
| 5413 A | |
| 5414 | |
| 5415 > <PC_uM> | |
| 5416 10.600000 | |
| 5417 | |
| 5418 > <TG_uM> | |
| 5419 N/A | |
| 5420 | |
| 5421 > <RL_uM> | |
| 5422 3.500000 | |
| 5423 | |
| 5424 > <set> | |
| 5425 0 | |
| 5426 | |
| 5427 $$$$ | |
| 5428 4-4c | |
| 5429 Cerius2 12180216023D 1 1.00000 | |
| 5430 Structure written by MMmdl. | |
| 5431 37 38 0 0 0 0 0 0 0 0999 V2000 | |
| 5432 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 | |
| 5433 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 | |
| 5434 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 | |
| 5435 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 | |
| 5436 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 | |
| 5437 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 | |
| 5438 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 | |
| 5439 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 | |
| 5440 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 | |
| 5441 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 | |
| 5442 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 | |
| 5443 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 | |
| 5444 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 | |
| 5445 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 | |
| 5446 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 | |
| 5447 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 | |
| 5448 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 | |
| 5449 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 | |
| 5450 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 | |
| 5451 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 | |
| 5452 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 | |
| 5453 0.7399 -0.2822 0.9982 H 0 0 0 0 0 0 | |
| 5454 0.5283 2.6724 -2.9849 H 0 0 0 0 0 0 | |
| 5455 -1.5422 1.7073 -2.0770 H 0 0 0 0 0 0 | |
| 5456 -5.5252 -2.4835 1.2534 H 0 0 0 0 0 0 | |
| 5457 -5.8055 -1.0305 2.1941 H 0 0 0 0 0 0 | |
| 5458 -1.3529 2.2717 1.5315 H 0 0 0 0 0 0 | |
| 5459 -2.9732 2.3934 2.0833 H 0 0 0 0 0 0 | |
| 5460 -1.4771 -3.9548 -2.3403 H 0 0 0 0 0 0 | |
| 5461 -3.0899 -3.2729 -2.0749 H 0 0 0 0 0 0 | |
| 5462 -2.2155 -4.0379 -0.7335 H 0 0 0 0 0 0 | |
| 5463 -0.4635 -2.2683 -0.8627 H 0 0 0 0 0 0 | |
| 5464 -1.3300 -1.5086 -2.2124 H 0 0 0 0 0 0 | |
| 5465 4.5151 1.4056 2.8571 H 0 0 0 0 0 0 | |
| 5466 6.2534 0.0824 2.1544 H 0 0 0 0 0 0 | |
| 5467 5.8058 0.5258 0.4889 H 0 0 0 0 0 0 | |
| 5468 5.0602 -0.9117 1.2838 H 0 0 0 0 0 0 | |
| 5469 1 2 2 0 0 0 | |
| 5470 1 6 1 0 0 0 | |
| 5471 2 3 1 0 0 0 | |
| 5472 2 13 1 0 0 0 | |
| 5473 3 4 2 0 0 0 | |
| 5474 4 5 1 0 0 0 | |
| 5475 4 17 1 0 0 0 | |
| 5476 5 6 2 0 0 0 | |
| 5477 5 7 1 0 0 0 | |
| 5478 6 14 1 0 0 0 | |
| 5479 7 8 2 0 0 0 | |
| 5480 7 12 1 0 0 0 | |
| 5481 8 9 1 0 0 0 | |
| 5482 8 22 1 0 0 0 | |
| 5483 9 10 2 0 0 0 | |
| 5484 9 18 1 0 0 0 | |
| 5485 10 11 1 0 0 0 | |
| 5486 10 15 1 0 0 0 | |
| 5487 11 12 2 0 0 0 | |
| 5488 11 23 1 0 0 0 | |
| 5489 12 24 1 0 0 0 | |
| 5490 13 25 1 0 0 0 | |
| 5491 13 26 1 0 0 0 | |
| 5492 14 27 1 0 0 0 | |
| 5493 14 28 1 0 0 0 | |
| 5494 16 17 1 0 0 0 | |
| 5495 16 29 1 0 0 0 | |
| 5496 16 30 1 0 0 0 | |
| 5497 16 31 1 0 0 0 | |
| 5498 17 32 1 0 0 0 | |
| 5499 17 33 1 0 0 0 | |
| 5500 18 19 2 0 0 0 | |
| 5501 19 20 1 0 0 0 | |
| 5502 20 21 1 0 0 0 | |
| 5503 20 34 1 0 0 0 | |
| 5504 21 35 1 0 0 0 | |
| 5505 21 36 1 0 0 0 | |
| 5506 21 37 1 0 0 0 | |
| 5507 M END | |
| 5508 > <Name> | |
| 5509 4-4c | |
| 5510 | |
| 5511 > <Family> | |
| 5512 A | |
| 5513 | |
| 5514 > <PC_uM> | |
| 5515 4.600000 | |
| 5516 | |
| 5517 > <TG_uM> | |
| 5518 N/A | |
| 5519 | |
| 5520 > <RL_uM> | |
| 5521 2.300000 | |
| 5522 | |
| 5523 > <set> | |
| 5524 1 | |
| 5525 | |
| 5526 $$$$ | |
| 5527 4-10a | |
| 5528 Cerius2 12180216023D 1 1.00000 | |
| 5529 Structure written by MMmdl. | |
| 5530 43 44 0 0 0 0 0 0 0 0999 V2000 | |
| 5531 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 | |
| 5532 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 | |
| 5533 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 | |
| 5534 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 | |
| 5535 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 | |
| 5536 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 | |
| 5537 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 | |
| 5538 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 | |
| 5539 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 | |
| 5540 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 | |
| 5541 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 | |
| 5542 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 | |
| 5543 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 | |
| 5544 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 | |
| 5545 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 | |
| 5546 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 | |
| 5547 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 | |
| 5548 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 | |
| 5549 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 | |
| 5550 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 | |
| 5551 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 | |
| 5552 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 | |
| 5553 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 | |
| 5554 0.0168 -0.4847 -1.2550 H 0 0 0 0 0 0 | |
| 5555 0.0690 2.8676 2.4043 H 0 0 0 0 0 0 | |
| 5556 -1.9965 1.6256 1.9242 H 0 0 0 0 0 0 | |
| 5557 -5.9795 -3.2165 -0.4132 H 0 0 0 0 0 0 | |
| 5558 -6.5528 -1.8588 -1.3630 H 0 0 0 0 0 0 | |
| 5559 -4.1088 1.8136 -1.8865 H 0 0 0 0 0 0 | |
| 5560 -2.4172 1.8839 -1.6049 H 0 0 0 0 0 0 | |
| 5561 -1.2105 -2.5718 3.4892 H 0 0 0 0 0 0 | |
| 5562 -2.9257 -2.2715 3.1613 H 0 0 0 0 0 0 | |
| 5563 -1.7661 -0.9379 3.0946 H 0 0 0 0 0 0 | |
| 5564 -0.6233 -2.0738 1.1298 H 0 0 0 0 0 0 | |
| 5565 -1.7828 -3.3743 1.2289 H 0 0 0 0 0 0 | |
| 5566 5.3452 -1.8808 -0.3990 H 0 0 0 0 0 0 | |
| 5567 4.9960 -2.4357 -2.0668 H 0 0 0 0 0 0 | |
| 5568 3.8119 -2.7213 -0.7697 H 0 0 0 0 0 0 | |
| 5569 4.0291 0.9384 -2.7031 H 0 0 0 0 0 0 | |
| 5570 5.2729 -0.2674 -2.9736 H 0 0 0 0 0 0 | |
| 5571 6.2230 1.7701 -1.8916 H 0 0 0 0 0 0 | |
| 5572 6.3990 0.3642 -0.8275 H 0 0 0 0 0 0 | |
| 5573 5.1373 1.5594 -0.5059 H 0 0 0 0 0 0 | |
| 5574 1 2 2 0 0 0 | |
| 5575 1 6 1 0 0 0 | |
| 5576 2 3 1 0 0 0 | |
| 5577 2 13 1 0 0 0 | |
| 5578 3 4 2 0 0 0 | |
| 5579 4 5 1 0 0 0 | |
| 5580 4 17 1 0 0 0 | |
| 5581 5 6 2 0 0 0 | |
| 5582 5 7 1 0 0 0 | |
| 5583 6 14 1 0 0 0 | |
| 5584 7 8 2 0 0 0 | |
| 5585 7 12 1 0 0 0 | |
| 5586 8 9 1 0 0 0 | |
| 5587 8 24 1 0 0 0 | |
| 5588 9 10 2 0 0 0 | |
| 5589 9 18 1 0 0 0 | |
| 5590 10 11 1 0 0 0 | |
| 5591 10 15 1 0 0 0 | |
| 5592 11 12 2 0 0 0 | |
| 5593 11 25 1 0 0 0 | |
| 5594 12 26 1 0 0 0 | |
| 5595 13 27 1 0 0 0 | |
| 5596 13 28 1 0 0 0 | |
| 5597 14 29 1 0 0 0 | |
| 5598 14 30 1 0 0 0 | |
| 5599 16 17 1 0 0 0 | |
| 5600 16 31 1 0 0 0 | |
| 5601 16 32 1 0 0 0 | |
| 5602 16 33 1 0 0 0 | |
| 5603 17 34 1 0 0 0 | |
| 5604 17 35 1 0 0 0 | |
| 5605 18 19 2 0 0 0 | |
| 5606 19 20 1 0 0 0 | |
| 5607 20 21 1 0 0 0 | |
| 5608 20 22 1 0 0 0 | |
| 5609 21 36 1 0 0 0 | |
| 5610 21 37 1 0 0 0 | |
| 5611 21 38 1 0 0 0 | |
| 5612 22 23 1 0 0 0 | |
| 5613 22 39 1 0 0 0 | |
| 5614 22 40 1 0 0 0 | |
| 5615 23 41 1 0 0 0 | |
| 5616 23 42 1 0 0 0 | |
| 5617 23 43 1 0 0 0 | |
| 5618 M END | |
| 5619 > <Name> | |
| 5620 4-10a | |
| 5621 | |
| 5622 > <Family> | |
| 5623 A | |
| 5624 | |
| 5625 > <PC_uM> | |
| 5626 14.100000 | |
| 5627 | |
| 5628 > <TG_uM> | |
| 5629 N/A | |
| 5630 | |
| 5631 > <RL_uM> | |
| 5632 202.000000 | |
| 5633 | |
| 5634 > <set> | |
| 5635 1 | |
| 5636 | |
| 5637 $$$$ | |
| 5638 4-10b | |
| 5639 Cerius2 12180216023D 1 1.00000 | |
| 5640 Structure written by MMmdl. | |
| 5641 46 47 0 0 0 0 0 0 0 0999 V2000 | |
| 5642 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 | |
| 5643 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 | |
| 5644 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 | |
| 5645 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 | |
| 5646 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 | |
| 5647 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 | |
| 5648 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 | |
| 5649 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 | |
| 5650 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 | |
| 5651 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 | |
| 5652 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 | |
| 5653 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 | |
| 5654 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 | |
| 5655 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 | |
| 5656 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 | |
| 5657 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 | |
| 5658 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 | |
| 5659 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 | |
| 5660 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 | |
| 5661 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 | |
| 5662 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 | |
| 5663 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 | |
| 5664 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 | |
| 5665 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 | |
| 5666 -0.5745 -0.6081 -0.6579 H 0 0 0 0 0 0 | |
| 5667 -0.3694 2.9062 2.8406 H 0 0 0 0 0 0 | |
| 5668 -2.4800 1.7128 2.4398 H 0 0 0 0 0 0 | |
| 5669 -6.6401 -3.1046 0.3652 H 0 0 0 0 0 0 | |
| 5670 -7.1844 -1.7712 -0.6348 H 0 0 0 0 0 0 | |
| 5671 -4.6353 1.7951 -1.3470 H 0 0 0 0 0 0 | |
| 5672 -2.9385 1.8235 -1.0907 H 0 0 0 0 0 0 | |
| 5673 -1.8021 -2.4364 4.1834 H 0 0 0 0 0 0 | |
| 5674 -3.5112 -2.0941 3.8648 H 0 0 0 0 0 0 | |
| 5675 -2.3095 -0.8046 3.7213 H 0 0 0 0 0 0 | |
| 5676 -1.2337 -2.0668 1.7960 H 0 0 0 0 0 0 | |
| 5677 -2.4342 -3.3216 1.9701 H 0 0 0 0 0 0 | |
| 5678 4.6688 -2.1930 0.2017 H 0 0 0 0 0 0 | |
| 5679 4.3151 -2.7628 -1.4602 H 0 0 0 0 0 0 | |
| 5680 3.1043 -2.9718 -0.1732 H 0 0 0 0 0 0 | |
| 5681 3.4939 0.6301 -2.1772 H 0 0 0 0 0 0 | |
| 5682 4.6856 -0.6328 -2.4131 H 0 0 0 0 0 0 | |
| 5683 5.8184 -0.0187 -0.2658 H 0 0 0 0 0 0 | |
| 5684 4.6071 1.2174 0.0411 H 0 0 0 0 0 0 | |
| 5685 6.6605 2.2136 -0.9086 H 0 0 0 0 0 0 | |
| 5686 5.3083 2.4336 -2.0322 H 0 0 0 0 0 0 | |
| 5687 6.5298 1.1844 -2.3453 H 0 0 0 0 0 0 | |
| 5688 1 2 2 0 0 0 | |
| 5689 1 6 1 0 0 0 | |
| 5690 2 3 1 0 0 0 | |
| 5691 2 13 1 0 0 0 | |
| 5692 3 4 2 0 0 0 | |
| 5693 4 5 1 0 0 0 | |
| 5694 4 17 1 0 0 0 | |
| 5695 5 6 2 0 0 0 | |
| 5696 5 7 1 0 0 0 | |
| 5697 6 14 1 0 0 0 | |
| 5698 7 8 2 0 0 0 | |
| 5699 7 12 1 0 0 0 | |
| 5700 8 9 1 0 0 0 | |
| 5701 8 25 1 0 0 0 | |
| 5702 9 10 2 0 0 0 | |
| 5703 9 18 1 0 0 0 | |
| 5704 10 11 1 0 0 0 | |
| 5705 10 15 1 0 0 0 | |
| 5706 11 12 2 0 0 0 | |
| 5707 11 26 1 0 0 0 | |
| 5708 12 27 1 0 0 0 | |
| 5709 13 28 1 0 0 0 | |
| 5710 13 29 1 0 0 0 | |
| 5711 14 30 1 0 0 0 | |
| 5712 14 31 1 0 0 0 | |
| 5713 16 17 1 0 0 0 | |
| 5714 16 32 1 0 0 0 | |
| 5715 16 33 1 0 0 0 | |
| 5716 16 34 1 0 0 0 | |
| 5717 17 35 1 0 0 0 | |
| 5718 17 36 1 0 0 0 | |
| 5719 18 19 2 0 0 0 | |
| 5720 19 20 1 0 0 0 | |
| 5721 20 21 1 0 0 0 | |
| 5722 20 22 1 0 0 0 | |
| 5723 21 37 1 0 0 0 | |
| 5724 21 38 1 0 0 0 | |
| 5725 21 39 1 0 0 0 | |
| 5726 22 23 1 0 0 0 | |
| 5727 22 40 1 0 0 0 | |
| 5728 22 41 1 0 0 0 | |
| 5729 23 24 1 0 0 0 | |
| 5730 23 42 1 0 0 0 | |
| 5731 23 43 1 0 0 0 | |
| 5732 24 44 1 0 0 0 | |
| 5733 24 45 1 0 0 0 | |
| 5734 24 46 1 0 0 0 | |
| 5735 M END | |
| 5736 > <Name> | |
| 5737 4-10b | |
| 5738 | |
| 5739 > <Family> | |
| 5740 A | |
| 5741 | |
| 5742 > <PC_uM> | |
| 5743 10.200000 | |
| 5744 | |
| 5745 > <TG_uM> | |
| 5746 N/A | |
| 5747 | |
| 5748 > <RL_uM> | |
| 5749 >4 | |
| 5750 | |
| 5751 > <set> | |
| 5752 0 | |
| 5753 | |
| 5754 $$$$ | |
| 5755 4-10c | |
| 5756 Cerius2 12180216023D 1 1.00000 | |
| 5757 Structure written by MMmdl. | |
| 5758 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 5759 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 | |
| 5760 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 | |
| 5761 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 | |
| 5762 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 | |
| 5763 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 | |
| 5764 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 | |
| 5765 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 | |
| 5766 -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 | |
| 5767 -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 | |
| 5768 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 | |
| 5769 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 | |
| 5770 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 | |
| 5771 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 | |
| 5772 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 | |
| 5773 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 | |
| 5774 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 | |
| 5775 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 | |
| 5776 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 | |
| 5777 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 | |
| 5778 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 | |
| 5779 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 | |
| 5780 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 | |
| 5781 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 | |
| 5782 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 | |
| 5783 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 | |
| 5784 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 | |
| 5785 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 | |
| 5786 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 | |
| 5787 -1.5329 -0.4199 -0.7318 H 0 0 0 0 0 0 | |
| 5788 -1.1768 2.4443 3.3042 H 0 0 0 0 0 0 | |
| 5789 -3.3173 1.3642 2.7658 H 0 0 0 0 0 0 | |
| 5790 -7.6303 -2.9524 0.0463 H 0 0 0 0 0 0 | |
| 5791 -8.1415 -1.4867 -0.7688 H 0 0 0 0 0 0 | |
| 5792 -5.4994 2.0759 -1.0254 H 0 0 0 0 0 0 | |
| 5793 -3.8025 2.0278 -0.7735 H 0 0 0 0 0 0 | |
| 5794 -2.7984 -2.9361 3.8951 H 0 0 0 0 0 0 | |
| 5795 -4.5020 -2.5440 3.6066 H 0 0 0 0 0 0 | |
| 5796 -3.2965 -1.2518 3.6713 H 0 0 0 0 0 0 | |
| 5797 -2.1941 -2.2242 1.5973 H 0 0 0 0 0 0 | |
| 5798 -3.4050 -3.4811 1.5645 H 0 0 0 0 0 0 | |
| 5799 3.4560 -2.4644 -0.8101 H 0 0 0 0 0 0 | |
| 5800 2.8943 -2.4254 -2.5120 H 0 0 0 0 0 0 | |
| 5801 1.7680 -2.8824 -1.2126 H 0 0 0 0 0 0 | |
| 5802 2.6434 1.1762 -1.8494 H 0 0 0 0 0 0 | |
| 5803 3.2167 -0.0475 -2.9560 H 0 0 0 0 0 0 | |
| 5804 3.7120 0.9167 0.6862 H 0 0 0 0 0 0 | |
| 5805 5.9374 1.0353 1.7559 H 0 0 0 0 0 0 | |
| 5806 7.9742 0.4377 0.4677 H 0 0 0 0 0 0 | |
| 5807 7.7770 -0.2787 -1.9007 H 0 0 0 0 0 0 | |
| 5808 5.5629 -0.3995 -2.9848 H 0 0 0 0 0 0 | |
| 5809 1 2 2 0 0 0 | |
| 5810 1 6 1 0 0 0 | |
| 5811 2 3 1 0 0 0 | |
| 5812 2 13 1 0 0 0 | |
| 5813 3 4 2 0 0 0 | |
| 5814 4 5 1 0 0 0 | |
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| 5816 5 6 2 0 0 0 | |
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| 5818 6 14 1 0 0 0 | |
| 5819 7 8 2 0 0 0 | |
| 5820 7 12 1 0 0 0 | |
| 5821 8 9 1 0 0 0 | |
| 5822 8 29 1 0 0 0 | |
| 5823 9 10 2 0 0 0 | |
| 5824 9 18 1 0 0 0 | |
| 5825 10 11 1 0 0 0 | |
| 5826 10 15 1 0 0 0 | |
| 5827 11 12 2 0 0 0 | |
| 5828 11 30 1 0 0 0 | |
| 5829 12 31 1 0 0 0 | |
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| 5831 13 33 1 0 0 0 | |
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| 5833 14 35 1 0 0 0 | |
| 5834 16 17 1 0 0 0 | |
| 5835 16 36 1 0 0 0 | |
| 5836 16 37 1 0 0 0 | |
| 5837 16 38 1 0 0 0 | |
| 5838 17 39 1 0 0 0 | |
| 5839 17 40 1 0 0 0 | |
| 5840 18 19 2 0 0 0 | |
| 5841 19 20 1 0 0 0 | |
| 5842 20 21 1 0 0 0 | |
| 5843 20 22 1 0 0 0 | |
| 5844 21 41 1 0 0 0 | |
| 5845 21 42 1 0 0 0 | |
| 5846 21 43 1 0 0 0 | |
| 5847 22 23 1 0 0 0 | |
| 5848 22 44 1 0 0 0 | |
| 5849 22 45 1 0 0 0 | |
| 5850 23 24 2 0 0 0 | |
| 5851 23 28 1 0 0 0 | |
| 5852 24 25 1 0 0 0 | |
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| 5857 26 48 1 0 0 0 | |
| 5858 27 28 2 0 0 0 | |
| 5859 27 49 1 0 0 0 | |
| 5860 28 50 1 0 0 0 | |
| 5861 M END | |
| 5862 > <Name> | |
| 5863 4-10c | |
| 5864 | |
| 5865 > <Family> | |
| 5866 A | |
| 5867 | |
| 5868 > <PC_uM> | |
| 5869 2.800000 | |
| 5870 | |
| 5871 > <TG_uM> | |
| 5872 N/A | |
| 5873 | |
| 5874 > <RL_uM> | |
| 5875 1.800000 | |
| 5876 | |
| 5877 > <set> | |
| 5878 0 | |
| 5879 | |
| 5880 $$$$ | |
| 5881 4-10d | |
| 5882 Cerius2 12180216023D 1 1.00000 | |
| 5883 Structure written by MMmdl. | |
| 5884 57 58 0 0 0 0 0 0 0 0999 V2000 | |
| 5885 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 | |
| 5886 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 | |
| 5887 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 | |
| 5888 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 | |
| 5889 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 | |
| 5890 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 | |
| 5891 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 | |
| 5892 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 | |
| 5893 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 | |
| 5894 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 | |
| 5895 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 | |
| 5896 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 | |
| 5897 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 | |
| 5898 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 | |
| 5899 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 | |
| 5900 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 | |
| 5901 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 | |
| 5902 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 | |
| 5903 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 | |
| 5904 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 | |
| 5905 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 | |
| 5906 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 | |
| 5907 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 | |
| 5908 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 | |
| 5909 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 | |
| 5910 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 | |
| 5911 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 | |
| 5912 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 | |
| 5913 -1.4399 -0.7095 -0.2024 H 0 0 0 0 0 0 | |
| 5914 -0.7865 2.5220 3.5079 H 0 0 0 0 0 0 | |
| 5915 -3.0059 1.5348 3.1335 H 0 0 0 0 0 0 | |
| 5916 -7.6728 -2.7217 0.9673 H 0 0 0 0 0 0 | |
| 5917 -8.0770 -1.3554 -0.0545 H 0 0 0 0 0 0 | |
| 5918 -5.1840 1.9263 -0.8031 H 0 0 0 0 0 0 | |
| 5919 -3.4938 1.7892 -0.5420 H 0 0 0 0 0 0 | |
| 5920 -2.8517 -2.5416 4.8013 H 0 0 0 0 0 0 | |
| 5921 -4.5312 -2.1085 4.4382 H 0 0 0 0 0 0 | |
| 5922 -3.2654 -0.8760 4.3635 H 0 0 0 0 0 0 | |
| 5923 -2.1869 -2.1538 2.4471 H 0 0 0 0 0 0 | |
| 5924 -3.4658 -3.3385 2.5420 H 0 0 0 0 0 0 | |
| 5925 3.7174 -2.7172 0.2332 H 0 0 0 0 0 0 | |
| 5926 3.2350 -3.1426 -1.4393 H 0 0 0 0 0 0 | |
| 5927 2.0863 -3.3690 -0.0993 H 0 0 0 0 0 0 | |
| 5928 2.5879 0.3146 -1.8938 H 0 0 0 0 0 0 | |
| 5929 3.7059 -0.9806 -2.2568 H 0 0 0 0 0 0 | |
| 5930 4.9502 -0.6051 -0.1722 H 0 0 0 0 0 0 | |
| 5931 3.8873 0.6818 0.3389 H 0 0 0 0 0 0 | |
| 5932 6.3469 1.4890 0.4588 H 0 0 0 0 0 0 | |
| 5933 6.9637 2.2812 -0.9827 H 0 0 0 0 0 0 | |
| 5934 4.5069 3.0376 -0.4395 H 0 0 0 0 0 0 | |
| 5935 3.3856 2.3263 -1.5884 H 0 0 0 0 0 0 | |
| 5936 4.3721 4.2509 -2.6275 H 0 0 0 0 0 0 | |
| 5937 4.9243 2.8040 -3.4832 H 0 0 0 0 0 0 | |
| 5938 6.0143 3.6588 -2.3746 H 0 0 0 0 0 0 | |
| 5939 8.4106 0.4340 -0.5033 H 0 0 0 0 0 0 | |
| 5940 7.5500 0.0919 -2.0106 H 0 0 0 0 0 0 | |
| 5941 7.0836 -0.7281 -0.5079 H 0 0 0 0 0 0 | |
| 5942 1 2 2 0 0 0 | |
| 5943 1 6 1 0 0 0 | |
| 5944 2 3 1 0 0 0 | |
| 5945 2 13 1 0 0 0 | |
| 5946 3 4 2 0 0 0 | |
| 5947 4 5 1 0 0 0 | |
| 5948 4 17 1 0 0 0 | |
| 5949 5 6 2 0 0 0 | |
| 5950 5 7 1 0 0 0 | |
| 5951 6 14 1 0 0 0 | |
| 5952 7 8 2 0 0 0 | |
| 5953 7 12 1 0 0 0 | |
| 5954 8 9 1 0 0 0 | |
| 5955 8 29 1 0 0 0 | |
| 5956 9 10 2 0 0 0 | |
| 5957 9 18 1 0 0 0 | |
| 5958 10 11 1 0 0 0 | |
| 5959 10 15 1 0 0 0 | |
| 5960 11 12 2 0 0 0 | |
| 5961 11 30 1 0 0 0 | |
| 5962 12 31 1 0 0 0 | |
| 5963 13 32 1 0 0 0 | |
| 5964 13 33 1 0 0 0 | |
| 5965 14 34 1 0 0 0 | |
| 5966 14 35 1 0 0 0 | |
| 5967 16 17 1 0 0 0 | |
| 5968 16 36 1 0 0 0 | |
| 5969 16 37 1 0 0 0 | |
| 5970 16 38 1 0 0 0 | |
| 5971 17 39 1 0 0 0 | |
| 5972 17 40 1 0 0 0 | |
| 5973 18 19 2 0 0 0 | |
| 5974 19 20 1 0 0 0 | |
| 5975 20 21 1 0 0 0 | |
| 5976 20 22 1 0 0 0 | |
| 5977 21 41 1 0 0 0 | |
| 5978 21 42 1 0 0 0 | |
| 5979 21 43 1 0 0 0 | |
| 5980 22 23 1 0 0 0 | |
| 5981 22 44 1 0 0 0 | |
| 5982 22 45 1 0 0 0 | |
| 5983 23 24 1 0 0 0 | |
| 5984 23 46 1 0 0 0 | |
| 5985 23 47 1 0 0 0 | |
| 5986 24 25 1 0 0 0 | |
| 5987 24 26 1 0 0 0 | |
| 5988 25 28 1 0 0 0 | |
| 5989 25 48 1 0 0 0 | |
| 5990 25 49 1 0 0 0 | |
| 5991 26 27 1 0 0 0 | |
| 5992 26 50 1 0 0 0 | |
| 5993 26 51 1 0 0 0 | |
| 5994 27 52 1 0 0 0 | |
| 5995 27 53 1 0 0 0 | |
| 5996 27 54 1 0 0 0 | |
| 5997 28 55 1 0 0 0 | |
| 5998 28 56 1 0 0 0 | |
| 5999 28 57 1 0 0 0 | |
| 6000 M END | |
| 6001 > <Name> | |
| 6002 4-10d | |
| 6003 | |
| 6004 > <Family> | |
| 6005 A | |
| 6006 | |
| 6007 > <PC_uM> | |
| 6008 18.200000 | |
| 6009 | |
| 6010 > <TG_uM> | |
| 6011 N/A | |
| 6012 | |
| 6013 > <RL_uM> | |
| 6014 17.300000 | |
| 6015 | |
| 6016 > <set> | |
| 6017 1 | |
| 6018 | |
| 6019 $$$$ | |
| 6020 4-10e | |
| 6021 Cerius2 12180216023D 1 1.00000 | |
| 6022 Structure written by MMmdl. | |
| 6023 46 47 0 0 0 0 0 0 0 0999 V2000 | |
| 6024 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 | |
| 6025 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 | |
| 6026 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 | |
| 6027 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 | |
| 6028 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 | |
| 6029 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 | |
| 6030 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 | |
| 6031 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 | |
| 6032 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 | |
| 6033 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 | |
| 6034 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 | |
| 6035 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 | |
| 6036 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 | |
| 6037 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 | |
| 6038 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 | |
| 6039 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 | |
| 6040 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 | |
| 6041 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 | |
| 6042 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 | |
| 6043 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 | |
| 6044 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 | |
| 6045 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 | |
| 6046 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 | |
| 6047 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 | |
| 6048 -0.0124 0.1220 0.7445 H 0 0 0 0 0 0 | |
| 6049 0.0466 2.9696 -3.3205 H 0 0 0 0 0 0 | |
| 6050 -2.0379 1.8530 -2.6498 H 0 0 0 0 0 0 | |
| 6051 -6.0560 -2.5820 0.3318 H 0 0 0 0 0 0 | |
| 6052 -6.5937 -1.1119 1.1219 H 0 0 0 0 0 0 | |
| 6053 -2.3945 2.5596 0.8478 H 0 0 0 0 0 0 | |
| 6054 -4.0812 2.5567 1.1647 H 0 0 0 0 0 0 | |
| 6055 -1.4397 -3.8469 -2.5940 H 0 0 0 0 0 0 | |
| 6056 -3.1178 -3.2808 -2.6140 H 0 0 0 0 0 0 | |
| 6057 -2.4133 -3.9237 -1.1176 H 0 0 0 0 0 0 | |
| 6058 -0.7926 -2.0298 -1.0626 H 0 0 0 0 0 0 | |
| 6059 -1.4832 -1.3957 -2.5697 H 0 0 0 0 0 0 | |
| 6060 3.8282 -2.2517 0.5517 H 0 0 0 0 0 0 | |
| 6061 5.2870 -1.7127 1.3804 H 0 0 0 0 0 0 | |
| 6062 5.2169 0.2993 2.3868 H 0 0 0 0 0 0 | |
| 6063 3.8853 1.4070 2.1364 H 0 0 0 0 0 0 | |
| 6064 5.9849 2.4938 1.4533 H 0 0 0 0 0 0 | |
| 6065 5.0121 2.2224 -0.0032 H 0 0 0 0 0 0 | |
| 6066 6.3800 1.1627 0.3597 H 0 0 0 0 0 0 | |
| 6067 5.7933 -2.5275 -0.9278 H 0 0 0 0 0 0 | |
| 6068 6.1789 -0.8056 -0.7949 H 0 0 0 0 0 0 | |
| 6069 4.6976 -1.3149 -1.6142 H 0 0 0 0 0 0 | |
| 6070 1 2 2 0 0 0 | |
| 6071 1 6 1 0 0 0 | |
| 6072 2 3 1 0 0 0 | |
| 6073 2 13 1 0 0 0 | |
| 6074 3 4 2 0 0 0 | |
| 6075 4 5 1 0 0 0 | |
| 6076 4 17 1 0 0 0 | |
| 6077 5 6 2 0 0 0 | |
| 6078 5 7 1 0 0 0 | |
| 6079 6 14 1 0 0 0 | |
| 6080 7 8 2 0 0 0 | |
| 6081 7 12 1 0 0 0 | |
| 6082 8 9 1 0 0 0 | |
| 6083 8 25 1 0 0 0 | |
| 6084 9 10 2 0 0 0 | |
| 6085 9 18 1 0 0 0 | |
| 6086 10 11 1 0 0 0 | |
| 6087 10 15 1 0 0 0 | |
| 6088 11 12 2 0 0 0 | |
| 6089 11 26 1 0 0 0 | |
| 6090 12 27 1 0 0 0 | |
| 6091 13 28 1 0 0 0 | |
| 6092 13 29 1 0 0 0 | |
| 6093 14 30 1 0 0 0 | |
| 6094 14 31 1 0 0 0 | |
| 6095 16 17 1 0 0 0 | |
| 6096 16 32 1 0 0 0 | |
| 6097 16 33 1 0 0 0 | |
| 6098 16 34 1 0 0 0 | |
| 6099 17 35 1 0 0 0 | |
| 6100 17 36 1 0 0 0 | |
| 6101 18 19 2 0 0 0 | |
| 6102 19 20 1 0 0 0 | |
| 6103 20 21 1 0 0 0 | |
| 6104 20 22 1 0 0 0 | |
| 6105 21 24 1 0 0 0 | |
| 6106 21 37 1 0 0 0 | |
| 6107 21 38 1 0 0 0 | |
| 6108 22 23 1 0 0 0 | |
| 6109 22 39 1 0 0 0 | |
| 6110 22 40 1 0 0 0 | |
| 6111 23 41 1 0 0 0 | |
| 6112 23 42 1 0 0 0 | |
| 6113 23 43 1 0 0 0 | |
| 6114 24 44 1 0 0 0 | |
| 6115 24 45 1 0 0 0 | |
| 6116 24 46 1 0 0 0 | |
| 6117 M END | |
| 6118 > <Name> | |
| 6119 4-10e | |
| 6120 | |
| 6121 > <Family> | |
| 6122 A | |
| 6123 | |
| 6124 > <PC_uM> | |
| 6125 29.300000 | |
| 6126 | |
| 6127 > <TG_uM> | |
| 6128 N/A | |
| 6129 | |
| 6130 > <RL_uM> | |
| 6131 17.700000 | |
| 6132 | |
| 6133 > <set> | |
| 6134 0 | |
| 6135 | |
| 6136 $$$$ | |
| 6137 4-10f | |
| 6138 Cerius2 12180216023D 1 1.00000 | |
| 6139 Structure written by MMmdl. | |
| 6140 58 59 0 0 0 0 0 0 0 0999 V2000 | |
| 6141 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 | |
| 6142 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 | |
| 6143 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 | |
| 6144 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 | |
| 6145 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 | |
| 6146 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 | |
| 6147 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 | |
| 6148 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 | |
| 6149 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 | |
| 6150 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 | |
| 6151 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 | |
| 6152 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 | |
| 6153 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 | |
| 6154 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 | |
| 6155 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 | |
| 6156 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 | |
| 6157 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 | |
| 6158 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 | |
| 6159 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 | |
| 6160 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 | |
| 6161 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 | |
| 6162 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 | |
| 6163 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 | |
| 6164 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 | |
| 6165 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 | |
| 6166 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 | |
| 6167 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 | |
| 6168 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 | |
| 6169 0.2608 -0.0951 -1.0930 H 0 0 0 0 0 0 | |
| 6170 -1.0039 4.4676 0.3867 H 0 0 0 0 0 0 | |
| 6171 -2.7545 2.7885 -0.0049 H 0 0 0 0 0 0 | |
| 6172 -5.5279 -3.2732 -0.7557 H 0 0 0 0 0 0 | |
| 6173 -5.8936 -2.5340 -2.3031 H 0 0 0 0 0 0 | |
| 6174 -2.1218 1.4961 -3.1550 H 0 0 0 0 0 0 | |
| 6175 -3.6478 1.0101 -3.7732 H 0 0 0 0 0 0 | |
| 6176 -1.9012 -1.9625 3.3126 H 0 0 0 0 0 0 | |
| 6177 -2.4237 -2.9649 1.9507 H 0 0 0 0 0 0 | |
| 6178 -3.5356 -1.7754 2.6567 H 0 0 0 0 0 0 | |
| 6179 -2.0084 0.0669 1.9438 H 0 0 0 0 0 0 | |
| 6180 -0.9128 -1.1252 1.2159 H 0 0 0 0 0 0 | |
| 6181 4.9967 1.9668 2.6042 H 0 0 0 0 0 0 | |
| 6182 3.3610 1.4403 2.2243 H 0 0 0 0 0 0 | |
| 6183 4.1934 2.5919 1.1611 H 0 0 0 0 0 0 | |
| 6184 5.7322 -2.0813 -2.2704 H 0 0 0 0 0 0 | |
| 6185 6.2026 -1.6694 -0.6385 H 0 0 0 0 0 0 | |
| 6186 6.1857 -0.4198 -1.9076 H 0 0 0 0 0 0 | |
| 6187 3.7363 -1.3797 -3.3053 H 0 0 0 0 0 0 | |
| 6188 3.9403 0.3409 -2.9345 H 0 0 0 0 0 0 | |
| 6189 2.4557 -0.5079 -2.4769 H 0 0 0 0 0 0 | |
| 6190 3.6035 -3.0703 -1.3877 H 0 0 0 0 0 0 | |
| 6191 2.4360 -2.0912 -0.4946 H 0 0 0 0 0 0 | |
| 6192 3.9423 -2.5884 0.2751 H 0 0 0 0 0 0 | |
| 6193 6.8316 1.5324 1.2502 H 0 0 0 0 0 0 | |
| 6194 6.1688 1.7366 -0.3784 H 0 0 0 0 0 0 | |
| 6195 6.9386 0.2186 0.1153 H 0 0 0 0 0 0 | |
| 6196 5.6761 -0.3734 2.7803 H 0 0 0 0 0 0 | |
| 6197 5.6011 -1.5043 1.4388 H 0 0 0 0 0 0 | |
| 6198 4.1134 -1.0223 2.2598 H 0 0 0 0 0 0 | |
| 6199 1 2 2 0 0 0 | |
| 6200 1 6 1 0 0 0 | |
| 6201 2 3 1 0 0 0 | |
| 6202 2 13 1 0 0 0 | |
| 6203 3 4 2 0 0 0 | |
| 6204 4 5 1 0 0 0 | |
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| 6206 5 6 2 0 0 0 | |
| 6207 5 7 1 0 0 0 | |
| 6208 6 14 1 0 0 0 | |
| 6209 7 8 2 0 0 0 | |
| 6210 7 12 1 0 0 0 | |
| 6211 8 9 1 0 0 0 | |
| 6212 8 29 1 0 0 0 | |
| 6213 9 10 2 0 0 0 | |
| 6214 9 18 1 0 0 0 | |
| 6215 10 11 1 0 0 0 | |
| 6216 10 15 1 0 0 0 | |
| 6217 11 12 2 0 0 0 | |
| 6218 11 30 1 0 0 0 | |
| 6219 12 31 1 0 0 0 | |
| 6220 13 32 1 0 0 0 | |
| 6221 13 33 1 0 0 0 | |
| 6222 14 34 1 0 0 0 | |
| 6223 14 35 1 0 0 0 | |
| 6224 16 17 1 0 0 0 | |
| 6225 16 36 1 0 0 0 | |
| 6226 16 37 1 0 0 0 | |
| 6227 16 38 1 0 0 0 | |
| 6228 17 39 1 0 0 0 | |
| 6229 17 40 1 0 0 0 | |
| 6230 18 19 2 0 0 0 | |
| 6231 19 20 1 0 0 0 | |
| 6232 20 21 1 0 0 0 | |
| 6233 20 22 1 0 0 0 | |
| 6234 21 24 1 0 0 0 | |
| 6235 21 25 1 0 0 0 | |
| 6236 21 26 1 0 0 0 | |
| 6237 22 23 1 0 0 0 | |
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| 6239 22 28 1 0 0 0 | |
| 6240 23 41 1 0 0 0 | |
| 6241 23 42 1 0 0 0 | |
| 6242 23 43 1 0 0 0 | |
| 6243 24 44 1 0 0 0 | |
| 6244 24 45 1 0 0 0 | |
| 6245 24 46 1 0 0 0 | |
| 6246 25 47 1 0 0 0 | |
| 6247 25 48 1 0 0 0 | |
| 6248 25 49 1 0 0 0 | |
| 6249 26 50 1 0 0 0 | |
| 6250 26 51 1 0 0 0 | |
| 6251 26 52 1 0 0 0 | |
| 6252 27 53 1 0 0 0 | |
| 6253 27 54 1 0 0 0 | |
| 6254 27 55 1 0 0 0 | |
| 6255 28 56 1 0 0 0 | |
| 6256 28 57 1 0 0 0 | |
| 6257 28 58 1 0 0 0 | |
| 6258 M END | |
| 6259 > <Name> | |
| 6260 4-10f | |
| 6261 | |
| 6262 > <Family> | |
| 6263 A | |
| 6264 | |
| 6265 > <PC_uM> | |
| 6266 >11 | |
| 6267 | |
| 6268 > <TG_uM> | |
| 6269 N/A | |
| 6270 | |
| 6271 > <RL_uM> | |
| 6272 >11 | |
| 6273 | |
| 6274 > <set> | |
| 6275 0 | |
| 6276 | |
| 6277 $$$$ | |
| 6278 4-10g | |
| 6279 Cerius2 12180216023D 1 1.00000 | |
| 6280 Structure written by MMmdl. | |
| 6281 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 6282 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 | |
| 6283 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 | |
| 6284 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 | |
| 6285 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 | |
| 6286 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 | |
| 6287 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 | |
| 6288 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 | |
| 6289 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 | |
| 6290 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 | |
| 6291 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 | |
| 6292 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 | |
| 6293 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 | |
| 6294 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 | |
| 6295 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 | |
| 6296 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 | |
| 6297 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 | |
| 6298 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 | |
| 6299 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 | |
| 6300 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 | |
| 6301 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 | |
| 6302 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 | |
| 6303 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 | |
| 6304 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 | |
| 6305 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 | |
| 6306 -0.0129 -0.4409 -0.9307 H 0 0 0 0 0 0 | |
| 6307 -0.3350 2.9666 2.6641 H 0 0 0 0 0 0 | |
| 6308 -2.3200 1.6510 2.0561 H 0 0 0 0 0 0 | |
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| 6314 -3.2189 -2.2537 3.2892 H 0 0 0 0 0 0 | |
| 6315 -2.1023 -0.8822 3.2844 H 0 0 0 0 0 0 | |
| 6316 -0.7774 -2.0105 1.4325 H 0 0 0 0 0 0 | |
| 6317 -1.8985 -3.3477 1.4683 H 0 0 0 0 0 0 | |
| 6318 4.2584 -2.5442 -0.8702 H 0 0 0 0 0 0 | |
| 6319 4.7883 -1.8149 0.6810 H 0 0 0 0 0 0 | |
| 6320 6.6411 -2.3063 -1.2851 H 0 0 0 0 0 0 | |
| 6321 6.7185 -0.8218 -0.3149 H 0 0 0 0 0 0 | |
| 6322 5.4185 -1.1597 -3.0516 H 0 0 0 0 0 0 | |
| 6323 6.6097 0.0682 -2.5795 H 0 0 0 0 0 0 | |
| 6324 4.9820 1.2379 -1.2162 H 0 0 0 0 0 0 | |
| 6325 3.9214 0.6104 -2.5254 H 0 0 0 0 0 0 | |
| 6326 1 2 2 0 0 0 | |
| 6327 1 6 1 0 0 0 | |
| 6328 2 3 1 0 0 0 | |
| 6329 2 13 1 0 0 0 | |
| 6330 3 4 2 0 0 0 | |
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| 6371 24 44 1 0 0 0 | |
| 6372 M END | |
| 6373 > <Name> | |
| 6374 4-10g | |
| 6375 | |
| 6376 > <Family> | |
| 6377 A | |
| 6378 | |
| 6379 > <PC_uM> | |
| 6380 >11 | |
| 6381 | |
| 6382 > <TG_uM> | |
| 6383 N/A | |
| 6384 | |
| 6385 > <RL_uM> | |
| 6386 >11 | |
| 6387 | |
| 6388 > <set> | |
| 6389 1 | |
| 6390 | |
| 6391 $$$$ | |
| 6392 4-10h | |
| 6393 Cerius2 12180216023D 1 1.00000 | |
| 6394 Structure written by MMmdl. | |
| 6395 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 6396 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 | |
| 6397 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 | |
| 6398 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 | |
| 6399 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 | |
| 6400 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 | |
| 6401 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 | |
| 6402 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 | |
| 6403 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 | |
| 6404 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 | |
| 6405 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 | |
| 6406 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 | |
| 6407 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 | |
| 6408 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 | |
| 6409 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 | |
| 6410 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 | |
| 6411 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 | |
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| 6413 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 | |
| 6414 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 | |
| 6415 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 | |
| 6416 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 | |
| 6417 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 | |
| 6418 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 | |
| 6419 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 | |
| 6420 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 | |
| 6421 0.0290 -0.3372 -0.5556 H 0 0 0 0 0 0 | |
| 6422 0.1751 2.8925 3.2111 H 0 0 0 0 0 0 | |
| 6423 -1.8919 1.6399 2.7644 H 0 0 0 0 0 0 | |
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| 6434 5.5171 -1.3210 0.4000 H 0 0 0 0 0 0 | |
| 6435 6.0722 0.6896 -3.2489 H 0 0 0 0 0 0 | |
| 6436 4.7473 -0.4503 -3.4857 H 0 0 0 0 0 0 | |
| 6437 5.4084 1.0665 -0.9060 H 0 0 0 0 0 0 | |
| 6438 3.9995 1.2675 -1.9675 H 0 0 0 0 0 0 | |
| 6439 4.8188 -2.7293 -2.2321 H 0 0 0 0 0 0 | |
| 6440 6.1997 -3.0799 -1.1910 H 0 0 0 0 0 0 | |
| 6441 7.1663 -0.8531 -1.6603 H 0 0 0 0 0 0 | |
| 6442 6.8371 -1.6941 -3.1764 H 0 0 0 0 0 0 | |
| 6443 1 2 2 0 0 0 | |
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| 6445 2 3 1 0 0 0 | |
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| 6490 25 46 1 0 0 0 | |
| 6491 25 47 1 0 0 0 | |
| 6492 M END | |
| 6493 > <Name> | |
| 6494 4-10h | |
| 6495 | |
| 6496 > <Family> | |
| 6497 A | |
| 6498 | |
| 6499 > <PC_uM> | |
| 6500 40.400000 | |
| 6501 | |
| 6502 > <TG_uM> | |
| 6503 N/A | |
| 6504 | |
| 6505 > <RL_uM> | |
| 6506 66.800000 | |
| 6507 | |
| 6508 > <set> | |
| 6509 0 | |
| 6510 | |
| 6511 $$$$ | |
| 6512 4-10i | |
| 6513 Cerius2 12180216023D 1 1.00000 | |
| 6514 Structure written by MMmdl. | |
| 6515 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 6516 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 | |
| 6517 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 | |
| 6518 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 | |
| 6519 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 | |
| 6520 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 | |
| 6521 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 | |
| 6522 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 | |
| 6523 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 | |
| 6524 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 | |
| 6525 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 | |
| 6526 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 | |
| 6527 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 | |
| 6528 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 | |
| 6529 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 | |
| 6530 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 | |
| 6531 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 | |
| 6532 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 | |
| 6533 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 | |
| 6534 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 | |
| 6535 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 | |
| 6536 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 | |
| 6537 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 | |
| 6538 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 | |
| 6539 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 | |
| 6540 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 | |
| 6541 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 | |
| 6542 -0.1053 -0.4142 -0.5957 H 0 0 0 0 0 0 | |
| 6543 0.2069 2.8150 3.1614 H 0 0 0 0 0 0 | |
| 6544 -1.9084 1.6338 2.7475 H 0 0 0 0 0 0 | |
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| 6555 5.3214 -1.5396 0.3819 H 0 0 0 0 0 0 | |
| 6556 6.0243 0.4170 -3.3171 H 0 0 0 0 0 0 | |
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| 6558 5.2172 0.9126 -1.0279 H 0 0 0 0 0 0 | |
| 6559 3.8543 0.9722 -2.1666 H 0 0 0 0 0 0 | |
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| 6561 6.1478 -3.2447 -1.2179 H 0 0 0 0 0 0 | |
| 6562 8.0989 -1.8006 -1.2941 H 0 0 0 0 0 0 | |
| 6563 7.1431 -0.4473 -0.6615 H 0 0 0 0 0 0 | |
| 6564 8.0512 -0.2822 -2.1754 H 0 0 0 0 0 0 | |
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| 6614 26 48 1 0 0 0 | |
| 6615 26 49 1 0 0 0 | |
| 6616 M END | |
| 6617 > <Name> | |
| 6618 4-10i | |
| 6619 | |
| 6620 > <Family> | |
| 6621 A | |
| 6622 | |
| 6623 > <PC_uM> | |
| 6624 8.500000 | |
| 6625 | |
| 6626 > <TG_uM> | |
| 6627 N/A | |
| 6628 | |
| 6629 > <RL_uM> | |
| 6630 16.200000 | |
| 6631 | |
| 6632 > <set> | |
| 6633 1 | |
| 6634 | |
| 6635 $$$$ | |
| 6636 4-10j | |
| 6637 Cerius2 12180216023D 1 1.00000 | |
| 6638 Structure written by MMmdl. | |
| 6639 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 6640 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 | |
| 6641 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 | |
| 6642 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 | |
| 6643 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 | |
| 6644 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 | |
| 6645 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 | |
| 6646 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 | |
| 6647 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 | |
| 6648 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 | |
| 6649 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 | |
| 6650 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 | |
| 6651 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 | |
| 6652 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 | |
| 6653 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 | |
| 6654 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 | |
| 6655 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 | |
| 6656 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 | |
| 6657 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 | |
| 6658 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 | |
| 6659 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 | |
| 6660 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 | |
| 6661 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 | |
| 6662 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 | |
| 6663 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 | |
| 6664 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 | |
| 6665 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 | |
| 6666 -0.0325 -0.3786 -0.5724 H 0 0 0 0 0 0 | |
| 6667 0.2429 2.8201 3.2137 H 0 0 0 0 0 0 | |
| 6668 -1.8544 1.6086 2.7975 H 0 0 0 0 0 0 | |
| 6669 -6.0233 -3.0727 0.4875 H 0 0 0 0 0 0 | |
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| 6678 4.1043 -2.4587 0.0113 H 0 0 0 0 0 0 | |
| 6679 5.4992 -1.4049 0.3122 H 0 0 0 0 0 0 | |
| 6680 6.0260 0.6509 -3.2928 H 0 0 0 0 0 0 | |
| 6681 4.6690 -0.4559 -3.5532 H 0 0 0 0 0 0 | |
| 6682 5.4036 0.9735 -0.9441 H 0 0 0 0 0 0 | |
| 6683 3.9888 1.2291 -1.9807 H 0 0 0 0 0 0 | |
| 6684 4.7329 -2.8051 -2.3046 H 0 0 0 0 0 0 | |
| 6685 6.1385 -3.1561 -1.2869 H 0 0 0 0 0 0 | |
| 6686 6.6859 -1.7837 -3.3428 H 0 0 0 0 0 0 | |
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| 6737 26 48 1 0 0 0 | |
| 6738 M END | |
| 6739 > <Name> | |
| 6740 4-10j | |
| 6741 | |
| 6742 > <Family> | |
| 6743 A | |
| 6744 | |
| 6745 > <PC_uM> | |
| 6746 3.300000 | |
| 6747 | |
| 6748 > <TG_uM> | |
| 6749 N/A | |
| 6750 | |
| 6751 > <RL_uM> | |
| 6752 7.200000 | |
| 6753 | |
| 6754 > <set> | |
| 6755 0 | |
| 6756 | |
| 6757 $$$$ | |
| 6758 4-10k | |
| 6759 Cerius2 12180216023D 1 1.00000 | |
| 6760 Structure written by MMmdl. | |
| 6761 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 6762 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 | |
| 6763 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 | |
| 6764 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 | |
| 6765 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 | |
| 6766 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 | |
| 6767 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 | |
| 6768 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 | |
| 6769 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 | |
| 6770 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 | |
| 6771 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 | |
| 6772 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 | |
| 6773 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 | |
| 6774 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 | |
| 6775 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 | |
| 6776 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 | |
| 6777 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 | |
| 6778 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 | |
| 6779 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 | |
| 6780 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 | |
| 6781 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 | |
| 6782 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 | |
| 6783 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 | |
| 6784 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 | |
| 6785 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 | |
| 6786 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 | |
| 6787 0.1209 -0.3571 -0.5825 H 0 0 0 0 0 0 | |
| 6788 0.1702 2.9064 3.1576 H 0 0 0 0 0 0 | |
| 6789 -1.8760 1.6289 2.6870 H 0 0 0 0 0 0 | |
| 6790 -5.7932 -3.2457 0.2992 H 0 0 0 0 0 0 | |
| 6791 -6.4182 -1.8762 -0.5998 H 0 0 0 0 0 0 | |
| 6792 -2.3760 1.9672 -0.8234 H 0 0 0 0 0 0 | |
| 6793 -4.0713 1.8651 -1.0710 H 0 0 0 0 0 0 | |
| 6794 -0.9637 -2.5907 4.1259 H 0 0 0 0 0 0 | |
| 6795 -2.6916 -2.3224 3.8398 H 0 0 0 0 0 0 | |
| 6796 -1.5644 -0.9606 3.7854 H 0 0 0 0 0 0 | |
| 6797 -0.4361 -2.0180 1.7694 H 0 0 0 0 0 0 | |
| 6798 -1.5635 -3.3474 1.8564 H 0 0 0 0 0 0 | |
| 6799 4.2705 -2.3895 0.0654 H 0 0 0 0 0 0 | |
| 6800 5.5727 -1.2550 0.5088 H 0 0 0 0 0 0 | |
| 6801 6.3438 0.7112 -3.0488 H 0 0 0 0 0 0 | |
| 6802 5.0966 -0.5002 -3.3788 H 0 0 0 0 0 0 | |
| 6803 5.4571 1.1296 -0.7895 H 0 0 0 0 0 0 | |
| 6804 4.1248 1.2664 -1.9685 H 0 0 0 0 0 0 | |
| 6805 5.1697 -2.5815 -2.2426 H 0 0 0 0 0 0 | |
| 6806 6.4809 -2.8940 -1.0946 H 0 0 0 0 0 0 | |
| 6807 1 2 2 0 0 0 | |
| 6808 1 6 1 0 0 0 | |
| 6809 2 3 1 0 0 0 | |
| 6810 2 13 1 0 0 0 | |
| 6811 3 4 2 0 0 0 | |
| 6812 4 5 1 0 0 0 | |
| 6813 4 17 1 0 0 0 | |
| 6814 5 6 2 0 0 0 | |
| 6815 5 7 1 0 0 0 | |
| 6816 6 14 1 0 0 0 | |
| 6817 7 8 2 0 0 0 | |
| 6818 7 12 1 0 0 0 | |
| 6819 8 9 1 0 0 0 | |
| 6820 8 26 1 0 0 0 | |
| 6821 9 10 2 0 0 0 | |
| 6822 9 18 1 0 0 0 | |
| 6823 10 11 1 0 0 0 | |
| 6824 10 15 1 0 0 0 | |
| 6825 11 12 2 0 0 0 | |
| 6826 11 27 1 0 0 0 | |
| 6827 12 28 1 0 0 0 | |
| 6828 13 29 1 0 0 0 | |
| 6829 13 30 1 0 0 0 | |
| 6830 14 31 1 0 0 0 | |
| 6831 14 32 1 0 0 0 | |
| 6832 16 17 1 0 0 0 | |
| 6833 16 33 1 0 0 0 | |
| 6834 16 34 1 0 0 0 | |
| 6835 16 35 1 0 0 0 | |
| 6836 17 36 1 0 0 0 | |
| 6837 17 37 1 0 0 0 | |
| 6838 18 19 2 0 0 0 | |
| 6839 19 20 1 0 0 0 | |
| 6840 20 21 1 0 0 0 | |
| 6841 20 23 1 0 0 0 | |
| 6842 21 24 1 0 0 0 | |
| 6843 21 38 1 0 0 0 | |
| 6844 21 39 1 0 0 0 | |
| 6845 22 23 1 0 0 0 | |
| 6846 22 25 1 0 0 0 | |
| 6847 22 40 1 0 0 0 | |
| 6848 22 41 1 0 0 0 | |
| 6849 23 42 1 0 0 0 | |
| 6850 23 43 1 0 0 0 | |
| 6851 24 25 1 0 0 0 | |
| 6852 24 44 1 0 0 0 | |
| 6853 24 45 1 0 0 0 | |
| 6854 M END | |
| 6855 > <Name> | |
| 6856 4-10k | |
| 6857 | |
| 6858 > <Family> | |
| 6859 A | |
| 6860 | |
| 6861 > <PC_uM> | |
| 6862 1.700000 | |
| 6863 | |
| 6864 > <TG_uM> | |
| 6865 N/A | |
| 6866 | |
| 6867 > <RL_uM> | |
| 6868 26.300000 | |
| 6869 | |
| 6870 > <set> | |
| 6871 1 | |
| 6872 | |
| 6873 $$$$ | |
| 6874 4-10l | |
| 6875 Cerius2 12180216023D 1 1.00000 | |
| 6876 Structure written by MMmdl. | |
| 6877 44 45 0 0 0 0 0 0 0 0999 V2000 | |
| 6878 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 | |
| 6879 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 | |
| 6880 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 | |
| 6881 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 | |
| 6882 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 | |
| 6883 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 | |
| 6884 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 | |
| 6885 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 | |
| 6886 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 | |
| 6887 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 | |
| 6888 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 | |
| 6889 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 | |
| 6890 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 | |
| 6891 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 | |
| 6892 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 | |
| 6893 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 | |
| 6894 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 | |
| 6895 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 | |
| 6896 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 | |
| 6897 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 | |
| 6898 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 | |
| 6899 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 | |
| 6900 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 | |
| 6901 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 | |
| 6902 -0.4454 -0.5595 -1.1459 H 0 0 0 0 0 0 | |
| 6903 -0.2900 2.8078 2.4971 H 0 0 0 0 0 0 | |
| 6904 -2.3929 1.6298 2.0214 H 0 0 0 0 0 0 | |
| 6905 -6.5284 -3.0967 -0.2613 H 0 0 0 0 0 0 | |
| 6906 -7.0540 -1.7374 -1.2359 H 0 0 0 0 0 0 | |
| 6907 -4.4815 1.8349 -1.8280 H 0 0 0 0 0 0 | |
| 6908 -2.7894 1.8513 -1.5423 H 0 0 0 0 0 0 | |
| 6909 -1.7602 -2.5470 3.6481 H 0 0 0 0 0 0 | |
| 6910 -3.4635 -2.2010 3.3029 H 0 0 0 0 0 0 | |
| 6911 -2.2643 -0.9035 3.2258 H 0 0 0 0 0 0 | |
| 6912 -1.1415 -2.0994 1.2864 H 0 0 0 0 0 0 | |
| 6913 -2.3390 -3.3646 1.3940 H 0 0 0 0 0 0 | |
| 6914 4.9763 -1.9126 -0.1637 H 0 0 0 0 0 0 | |
| 6915 4.5821 -2.6384 -1.7539 H 0 0 0 0 0 0 | |
| 6916 3.4501 -2.8146 -0.3921 H 0 0 0 0 0 0 | |
| 6917 3.5242 0.6140 -2.7159 H 0 0 0 0 0 0 | |
| 6918 4.7974 -0.5612 -2.8723 H 0 0 0 0 0 0 | |
| 6919 5.9287 0.3567 -0.8061 H 0 0 0 0 0 0 | |
| 6920 4.6470 1.5764 -0.6650 H 0 0 0 0 0 0 | |
| 6921 6.4849 2.3427 -1.7252 H 0 0 0 0 0 0 | |
| 6922 1 2 2 0 0 0 | |
| 6923 1 6 1 0 0 0 | |
| 6924 2 3 1 0 0 0 | |
| 6925 2 13 1 0 0 0 | |
| 6926 3 4 2 0 0 0 | |
| 6927 4 5 1 0 0 0 | |
| 6928 4 17 1 0 0 0 | |
| 6929 5 6 2 0 0 0 | |
| 6930 5 7 1 0 0 0 | |
| 6931 6 14 1 0 0 0 | |
| 6932 7 8 2 0 0 0 | |
| 6933 7 12 1 0 0 0 | |
| 6934 8 9 1 0 0 0 | |
| 6935 8 25 1 0 0 0 | |
| 6936 9 10 2 0 0 0 | |
| 6937 9 18 1 0 0 0 | |
| 6938 10 11 1 0 0 0 | |
| 6939 10 15 1 0 0 0 | |
| 6940 11 12 2 0 0 0 | |
| 6941 11 26 1 0 0 0 | |
| 6942 12 27 1 0 0 0 | |
| 6943 13 28 1 0 0 0 | |
| 6944 13 29 1 0 0 0 | |
| 6945 14 30 1 0 0 0 | |
| 6946 14 31 1 0 0 0 | |
| 6947 16 17 1 0 0 0 | |
| 6948 16 32 1 0 0 0 | |
| 6949 16 33 1 0 0 0 | |
| 6950 16 34 1 0 0 0 | |
| 6951 17 35 1 0 0 0 | |
| 6952 17 36 1 0 0 0 | |
| 6953 18 19 2 0 0 0 | |
| 6954 19 20 1 0 0 0 | |
| 6955 20 21 1 0 0 0 | |
| 6956 20 22 1 0 0 0 | |
| 6957 21 37 1 0 0 0 | |
| 6958 21 38 1 0 0 0 | |
| 6959 21 39 1 0 0 0 | |
| 6960 22 23 1 0 0 0 | |
| 6961 22 40 1 0 0 0 | |
| 6962 22 41 1 0 0 0 | |
| 6963 23 24 1 0 0 0 | |
| 6964 23 42 1 0 0 0 | |
| 6965 23 43 1 0 0 0 | |
| 6966 24 44 1 0 0 0 | |
| 6967 M END | |
| 6968 > <Name> | |
| 6969 4-10l | |
| 6970 | |
| 6971 > <Family> | |
| 6972 A | |
| 6973 | |
| 6974 > <PC_uM> | |
| 6975 3.500000 | |
| 6976 | |
| 6977 > <TG_uM> | |
| 6978 N/A | |
| 6979 | |
| 6980 > <RL_uM> | |
| 6981 27.900000 | |
| 6982 | |
| 6983 > <set> | |
| 6984 0 | |
| 6985 | |
| 6986 $$$$ | |
| 6987 4-10m | |
| 6988 Cerius2 12180216023D 1 1.00000 | |
| 6989 Structure written by MMmdl. | |
| 6990 47 48 0 0 0 0 0 0 0 0999 V2000 | |
| 6991 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 | |
| 6992 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 | |
| 6993 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 | |
| 6994 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 | |
| 6995 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 | |
| 6996 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 | |
| 6997 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 | |
| 6998 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 | |
| 6999 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 | |
| 7000 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 | |
| 7001 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 | |
| 7002 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 | |
| 7003 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 | |
| 7004 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 | |
| 7005 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 | |
| 7006 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 | |
| 7007 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 | |
| 7008 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 | |
| 7009 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 | |
| 7010 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 | |
| 7011 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 | |
| 7012 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 | |
| 7013 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 | |
| 7014 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 | |
| 7015 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 | |
| 7016 -0.4657 0.0396 0.6238 H 0 0 0 0 0 0 | |
| 7017 -0.3514 2.9828 -3.3716 H 0 0 0 0 0 0 | |
| 7018 -2.4607 1.9031 -2.7180 H 0 0 0 0 0 0 | |
| 7019 -6.5785 -2.4985 0.1719 H 0 0 0 0 0 0 | |
| 7020 -7.0630 -1.0444 1.0240 H 0 0 0 0 0 0 | |
| 7021 -2.7653 2.5160 0.8235 H 0 0 0 0 0 0 | |
| 7022 -4.4471 2.5476 1.1650 H 0 0 0 0 0 0 | |
| 7023 -2.0300 -3.7915 -2.8451 H 0 0 0 0 0 0 | |
| 7024 -3.6945 -3.1865 -2.8195 H 0 0 0 0 0 0 | |
| 7025 -2.9803 -3.8885 -1.3545 H 0 0 0 0 0 0 | |
| 7026 -1.3147 -2.0358 -1.2738 H 0 0 0 0 0 0 | |
| 7027 -2.0159 -1.3408 -2.7485 H 0 0 0 0 0 0 | |
| 7028 3.3029 -2.3948 0.2052 H 0 0 0 0 0 0 | |
| 7029 4.6524 -2.0076 1.2684 H 0 0 0 0 0 0 | |
| 7030 4.8312 0.0485 2.2034 H 0 0 0 0 0 0 | |
| 7031 3.4605 1.1130 2.1145 H 0 0 0 0 0 0 | |
| 7032 4.4343 2.2033 0.0419 H 0 0 0 0 0 0 | |
| 7033 5.8282 1.1125 0.1446 H 0 0 0 0 0 0 | |
| 7034 6.2007 3.1297 1.0861 H 0 0 0 0 0 0 | |
| 7035 5.4055 -2.6745 -1.0386 H 0 0 0 0 0 0 | |
| 7036 5.9045 -1.0207 -0.6624 H 0 0 0 0 0 0 | |
| 7037 4.5172 -1.3004 -1.7243 H 0 0 0 0 0 0 | |
| 7038 1 2 2 0 0 0 | |
| 7039 1 6 1 0 0 0 | |
| 7040 2 3 1 0 0 0 | |
| 7041 2 13 1 0 0 0 | |
| 7042 3 4 2 0 0 0 | |
| 7043 4 5 1 0 0 0 | |
| 7044 4 17 1 0 0 0 | |
| 7045 5 6 2 0 0 0 | |
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| 7048 7 8 2 0 0 0 | |
| 7049 7 12 1 0 0 0 | |
| 7050 8 9 1 0 0 0 | |
| 7051 8 26 1 0 0 0 | |
| 7052 9 10 2 0 0 0 | |
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| 7055 10 15 1 0 0 0 | |
| 7056 11 12 2 0 0 0 | |
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| 7065 16 34 1 0 0 0 | |
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| 7068 17 37 1 0 0 0 | |
| 7069 18 19 2 0 0 0 | |
| 7070 19 20 1 0 0 0 | |
| 7071 20 21 1 0 0 0 | |
| 7072 20 22 1 0 0 0 | |
| 7073 21 25 1 0 0 0 | |
| 7074 21 38 1 0 0 0 | |
| 7075 21 39 1 0 0 0 | |
| 7076 22 23 1 0 0 0 | |
| 7077 22 40 1 0 0 0 | |
| 7078 22 41 1 0 0 0 | |
| 7079 23 24 1 0 0 0 | |
| 7080 23 42 1 0 0 0 | |
| 7081 23 43 1 0 0 0 | |
| 7082 24 44 1 0 0 0 | |
| 7083 25 45 1 0 0 0 | |
| 7084 25 46 1 0 0 0 | |
| 7085 25 47 1 0 0 0 | |
| 7086 M END | |
| 7087 > <Name> | |
| 7088 4-10m | |
| 7089 | |
| 7090 > <Family> | |
| 7091 A | |
| 7092 | |
| 7093 > <PC_uM> | |
| 7094 11.500000 | |
| 7095 | |
| 7096 > <TG_uM> | |
| 7097 N/A | |
| 7098 | |
| 7099 > <RL_uM> | |
| 7100 27.000000 | |
| 7101 | |
| 7102 > <set> | |
| 7103 1 | |
| 7104 | |
| 7105 $$$$ | |
| 7106 4-10n | |
| 7107 Cerius2 12180216023D 1 1.00000 | |
| 7108 Structure written by MMmdl. | |
| 7109 50 51 0 0 0 0 0 0 0 0999 V2000 | |
| 7110 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 | |
| 7111 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 | |
| 7112 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 | |
| 7113 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 | |
| 7114 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 | |
| 7115 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 | |
| 7116 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 | |
| 7117 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 | |
| 7118 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 | |
| 7119 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 | |
| 7120 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 | |
| 7121 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 | |
| 7122 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 | |
| 7123 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 | |
| 7124 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 | |
| 7125 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 | |
| 7126 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 | |
| 7127 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 | |
| 7128 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 | |
| 7129 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 | |
| 7130 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 | |
| 7131 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 | |
| 7132 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 | |
| 7133 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 | |
| 7134 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 | |
| 7135 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 | |
| 7136 -0.4769 0.0993 0.6399 H 0 0 0 0 0 0 | |
| 7137 -0.3457 2.9878 -3.3943 H 0 0 0 0 0 0 | |
| 7138 -2.4508 1.8933 -2.7520 H 0 0 0 0 0 0 | |
| 7139 -6.5419 -2.5327 0.1537 H 0 0 0 0 0 0 | |
| 7140 -7.0528 -1.0765 0.9862 H 0 0 0 0 0 0 | |
| 7141 -2.8070 2.5427 0.7834 H 0 0 0 0 0 0 | |
| 7142 -4.4928 2.5545 1.1067 H 0 0 0 0 0 0 | |
| 7143 -1.9563 -3.7820 -2.8330 H 0 0 0 0 0 0 | |
| 7144 -3.6291 -3.2008 -2.8209 H 0 0 0 0 0 0 | |
| 7145 -2.9144 -3.8852 -1.3478 H 0 0 0 0 0 0 | |
| 7146 -1.2759 -2.0081 -1.2657 H 0 0 0 0 0 0 | |
| 7147 -1.9766 -1.3321 -2.7492 H 0 0 0 0 0 0 | |
| 7148 3.2282 -2.3459 0.5040 H 0 0 0 0 0 0 | |
| 7149 4.6572 -1.8823 1.4229 H 0 0 0 0 0 0 | |
| 7150 4.7530 0.1752 2.3262 H 0 0 0 0 0 0 | |
| 7151 3.4343 1.2859 2.1186 H 0 0 0 0 0 0 | |
| 7152 4.5204 2.1683 -0.0071 H 0 0 0 0 0 0 | |
| 7153 5.8747 1.0529 0.2571 H 0 0 0 0 0 0 | |
| 7154 6.2659 3.1308 1.0445 H 0 0 0 0 0 0 | |
| 7155 5.7295 -1.0160 -0.6832 H 0 0 0 0 0 0 | |
| 7156 4.2815 -1.4169 -1.5971 H 0 0 0 0 0 0 | |
| 7157 6.0137 -3.1612 -1.8699 H 0 0 0 0 0 0 | |
| 7158 4.5998 -3.8394 -1.0452 H 0 0 0 0 0 0 | |
| 7159 6.0579 -3.4319 -0.1191 H 0 0 0 0 0 0 | |
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| 7187 16 35 1 0 0 0 | |
| 7188 16 36 1 0 0 0 | |
| 7189 17 37 1 0 0 0 | |
| 7190 17 38 1 0 0 0 | |
| 7191 18 19 2 0 0 0 | |
| 7192 19 20 1 0 0 0 | |
| 7193 20 21 1 0 0 0 | |
| 7194 20 22 1 0 0 0 | |
| 7195 21 25 1 0 0 0 | |
| 7196 21 39 1 0 0 0 | |
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| 7209 26 49 1 0 0 0 | |
| 7210 26 50 1 0 0 0 | |
| 7211 M END | |
| 7212 > <Name> | |
| 7213 4-10n | |
| 7214 | |
| 7215 > <Family> | |
| 7216 A | |
| 7217 | |
| 7218 > <PC_uM> | |
| 7219 2.500000 | |
| 7220 | |
| 7221 > <TG_uM> | |
| 7222 N/A | |
| 7223 | |
| 7224 > <RL_uM> | |
| 7225 0.440000 | |
| 7226 | |
| 7227 > <set> | |
| 7228 0 | |
| 7229 | |
| 7230 $$$$ | |
| 7231 4-10o | |
| 7232 Cerius2 12180216023D 1 1.00000 | |
| 7233 Structure written by MMmdl. | |
| 7234 53 54 0 0 0 0 0 0 0 0999 V2000 | |
| 7235 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 | |
| 7236 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 | |
| 7237 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 | |
| 7238 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 | |
| 7239 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 | |
| 7240 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 | |
| 7241 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 | |
| 7242 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 | |
| 7243 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 | |
| 7244 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 | |
| 7245 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 | |
| 7246 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 | |
| 7247 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 | |
| 7248 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 | |
| 7249 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 | |
| 7250 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 | |
| 7251 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 | |
| 7252 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 | |
| 7253 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 | |
| 7254 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 | |
| 7255 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 | |
| 7256 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 | |
| 7257 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 | |
| 7258 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 | |
| 7259 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 | |
| 7260 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 | |
| 7261 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 | |
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| 7274 4.7548 0.0382 2.4171 H 0 0 0 0 0 0 | |
| 7275 3.3643 1.0673 2.4304 H 0 0 0 0 0 0 | |
| 7276 4.3281 2.4426 0.5460 H 0 0 0 0 0 0 | |
| 7277 5.7245 1.3535 0.4685 H 0 0 0 0 0 0 | |
| 7278 6.1154 3.2182 1.6790 H 0 0 0 0 0 0 | |
| 7279 5.8869 -2.5699 -0.0096 H 0 0 0 0 0 0 | |
| 7280 6.0578 -1.2562 1.1498 H 0 0 0 0 0 0 | |
| 7281 5.7849 -0.8899 -0.5582 H 0 0 0 0 0 0 | |
| 7282 3.7693 -3.1596 -1.0465 H 0 0 0 0 0 0 | |
| 7283 3.5388 -1.5193 -1.6727 H 0 0 0 0 0 0 | |
| 7284 2.2704 -2.2929 -0.7092 H 0 0 0 0 0 0 | |
| 7285 3.9835 -3.5509 1.4473 H 0 0 0 0 0 0 | |
| 7286 2.5634 -2.5575 1.8179 H 0 0 0 0 0 0 | |
| 7287 4.1150 -2.1979 2.5770 H 0 0 0 0 0 0 | |
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| 7340 27 52 1 0 0 0 | |
| 7341 27 53 1 0 0 0 | |
| 7342 M END | |
| 7343 > <Name> | |
| 7344 4-10o | |
| 7345 | |
| 7346 > <Family> | |
| 7347 A | |
| 7348 | |
| 7349 > <PC_uM> | |
| 7350 4.900000 | |
| 7351 | |
| 7352 > <TG_uM> | |
| 7353 N/A | |
| 7354 | |
| 7355 > <RL_uM> | |
| 7356 10.300000 | |
| 7357 | |
| 7358 > <set> | |
| 7359 0 | |
| 7360 | |
| 7361 $$$$ | |
| 7362 4-10p | |
| 7363 Cerius2 12180216023D 1 1.00000 | |
| 7364 Structure written by MMmdl. | |
| 7365 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 7366 -5.5388 -1.0336 -1.5817 N 0 0 0 0 0 0 | |
| 7367 -6.0376 -1.5122 -0.4433 C 0 0 0 0 0 0 | |
| 7368 -5.4076 -1.4695 0.7302 N 0 0 0 0 0 0 | |
| 7369 -4.1753 -0.9018 0.7657 C 0 0 0 0 0 0 | |
| 7370 -3.5609 -0.3735 -0.3690 C 0 0 0 0 0 0 | |
| 7371 -4.3100 -0.4873 -1.5424 C 0 0 0 0 0 0 | |
| 7372 -2.2284 0.2468 -0.3466 C 0 0 0 0 0 0 | |
| 7373 -1.0674 -0.5448 -0.3988 C 0 0 0 0 0 0 | |
| 7374 0.2152 0.0275 -0.3772 C 0 0 0 0 0 0 | |
| 7375 0.3269 1.4261 -0.3339 C 0 0 0 0 0 0 | |
| 7376 -0.8163 2.2276 -0.2872 C 0 0 0 0 0 0 | |
| 7377 -2.0838 1.6403 -0.2907 C 0 0 0 0 0 0 | |
| 7378 -7.2736 -2.0790 -0.4761 N 0 0 0 0 0 0 | |
| 7379 -3.8629 0.0235 -2.7484 N 0 0 0 0 0 0 | |
| 7380 1.8686 2.2114 -0.3481 Cl 0 0 0 0 0 0 | |
| 7381 -3.9093 0.4186 2.8905 C 0 0 0 0 0 0 | |
| 7382 -3.5423 -0.8520 2.1373 C 0 0 0 0 0 0 | |
| 7383 1.3347 -0.8258 -0.4510 N 0 0 0 0 0 0 | |
| 7384 1.8100 -1.0042 0.6863 N 0 0 0 0 0 0 | |
| 7385 2.9039 -1.8246 0.7134 N 0 0 0 0 0 0 | |
| 7386 3.4845 -2.4658 -0.4708 C 0 0 0 0 0 0 | |
| 7387 3.5749 -1.9527 2.0049 C 0 0 0 0 0 0 | |
| 7388 4.4028 -0.7247 2.3855 C 0 0 0 0 0 0 | |
| 7389 4.9732 -0.9010 3.6856 O 0 0 0 0 0 0 | |
| 7390 4.7289 -1.7760 -0.9788 C 0 0 0 0 0 0 | |
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| 7392 7.1378 -1.7381 -1.3072 C 0 0 0 0 0 0 | |
| 7393 7.0410 -0.4963 -1.9320 C 0 0 0 0 0 0 | |
| 7394 5.7962 0.1110 -2.0804 C 0 0 0 0 0 0 | |
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| 7411 2.8060 -2.1292 2.7675 H 0 0 0 0 0 0 | |
| 7412 3.7766 0.1734 2.4054 H 0 0 0 0 0 0 | |
| 7413 5.2167 -0.5624 1.6736 H 0 0 0 0 0 0 | |
| 7414 5.4858 -0.0823 3.8593 H 0 0 0 0 0 0 | |
| 7415 6.0858 -3.3487 -0.3506 H 0 0 0 0 0 0 | |
| 7416 8.1106 -2.2115 -1.1886 H 0 0 0 0 0 0 | |
| 7417 7.9360 -0.0013 -2.3040 H 0 0 0 0 0 0 | |
| 7418 5.7174 1.0820 -2.5664 H 0 0 0 0 0 0 | |
| 7419 3.6818 -0.0385 -1.7338 H 0 0 0 0 0 0 | |
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| 7474 29 53 1 0 0 0 | |
| 7475 30 54 1 0 0 0 | |
| 7476 M END | |
| 7477 > <Name> | |
| 7478 4-10p | |
| 7479 | |
| 7480 > <Family> | |
| 7481 A | |
| 7482 | |
| 7483 > <PC_uM> | |
| 7484 0.260000 | |
| 7485 | |
| 7486 > <TG_uM> | |
| 7487 N/A | |
| 7488 | |
| 7489 > <RL_uM> | |
| 7490 7.000000 | |
| 7491 | |
| 7492 > <set> | |
| 7493 0 | |
| 7494 | |
| 7495 $$$$ | |
| 7496 4-10q | |
| 7497 Cerius2 12180216023D 1 1.00000 | |
| 7498 Structure written by MMmdl. | |
| 7499 48 49 0 0 0 0 0 0 0 0999 V2000 | |
| 7500 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 | |
| 7501 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 | |
| 7502 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 | |
| 7503 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 | |
| 7504 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 | |
| 7505 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 | |
| 7506 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 | |
| 7507 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 | |
| 7508 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 | |
| 7509 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 | |
| 7510 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 | |
| 7511 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 | |
| 7512 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 | |
| 7513 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 | |
| 7514 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 | |
| 7515 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 | |
| 7516 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 | |
| 7517 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 | |
| 7518 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 | |
| 7519 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 | |
| 7520 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 | |
| 7521 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 | |
| 7522 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 | |
| 7523 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 | |
| 7524 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 | |
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| 7538 3.3390 -2.3853 0.5024 H 0 0 0 0 0 0 | |
| 7539 4.7572 -1.8870 1.3929 H 0 0 0 0 0 0 | |
| 7540 4.7659 0.1514 2.3550 H 0 0 0 0 0 0 | |
| 7541 3.4222 1.2336 2.1559 H 0 0 0 0 0 0 | |
| 7542 4.5007 2.1948 0.0690 H 0 0 0 0 0 0 | |
| 7543 5.8714 1.0914 0.2967 H 0 0 0 0 0 0 | |
| 7544 6.2304 3.1566 1.1428 H 0 0 0 0 0 0 | |
| 7545 5.7775 -0.9877 -0.7403 H 0 0 0 0 0 0 | |
| 7546 4.3224 -1.4818 -1.6303 H 0 0 0 0 0 0 | |
| 7547 5.9939 -2.9903 -1.7665 H 0 0 0 0 0 0 | |
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| 7594 25 46 1 0 0 0 | |
| 7595 25 47 1 0 0 0 | |
| 7596 26 48 1 0 0 0 | |
| 7597 M END | |
| 7598 > <Name> | |
| 7599 4-10q | |
| 7600 | |
| 7601 > <Family> | |
| 7602 A | |
| 7603 | |
| 7604 > <PC_uM> | |
| 7605 0.440000 | |
| 7606 | |
| 7607 > <TG_uM> | |
| 7608 N/A | |
| 7609 | |
| 7610 > <RL_uM> | |
| 7611 5.000000 | |
| 7612 | |
| 7613 > <set> | |
| 7614 0 | |
| 7615 | |
| 7616 $$$$ | |
| 7617 4-10r | |
| 7618 Cerius2 12180216023D 1 1.00000 | |
| 7619 Structure written by MMmdl. | |
| 7620 54 55 0 0 0 0 0 0 0 0999 V2000 | |
| 7621 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 | |
| 7622 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 | |
| 7623 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 | |
| 7624 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 | |
| 7625 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 | |
| 7626 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 | |
| 7627 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 | |
| 7628 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 | |
| 7629 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 | |
| 7630 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 | |
| 7631 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 | |
| 7632 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 | |
| 7633 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 | |
| 7634 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 | |
| 7635 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 | |
| 7636 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 | |
| 7637 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 | |
| 7638 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 | |
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| 7730 M END | |
| 7731 > <Name> | |
| 7732 4-10r | |
| 7733 | |
| 7734 > <Family> | |
| 7735 A | |
| 7736 | |
| 7737 > <PC_uM> | |
| 7738 0.910000 | |
| 7739 | |
| 7740 > <TG_uM> | |
| 7741 N/A | |
| 7742 | |
| 7743 > <RL_uM> | |
| 7744 26.100000 | |
| 7745 | |
| 7746 > <set> | |
| 7747 0 | |
| 7748 | |
| 7749 $$$$ | |
| 7750 4-10s | |
| 7751 Cerius2 12180216023D 1 1.00000 | |
| 7752 Structure written by MMmdl. | |
| 7753 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 7754 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 | |
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| 7854 M END | |
| 7855 > <Name> | |
| 7856 4-10s | |
| 7857 | |
| 7858 > <Family> | |
| 7859 A | |
| 7860 | |
| 7861 > <PC_uM> | |
| 7862 0.570000 | |
| 7863 | |
| 7864 > <TG_uM> | |
| 7865 N/A | |
| 7866 | |
| 7867 > <RL_uM> | |
| 7868 0.500000 | |
| 7869 | |
| 7870 > <set> | |
| 7871 2 | |
| 7872 | |
| 7873 $$$$ | |
| 7874 4-11 | |
| 7875 Cerius2 12180216023D 1 1.00000 | |
| 7876 Structure written by MMmdl. | |
| 7877 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 7878 -4.0776 -1.5450 3.2712 N 0 0 0 0 0 0 | |
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| 7983 M END | |
| 7984 > <Name> | |
| 7985 4-11 | |
| 7986 | |
| 7987 > <Family> | |
| 7988 A | |
| 7989 | |
| 7990 > <PC_uM> | |
| 7991 5.000000 | |
| 7992 | |
| 7993 > <TG_uM> | |
| 7994 N/A | |
| 7995 | |
| 7996 > <RL_uM> | |
| 7997 1.700000 | |
| 7998 | |
| 7999 > <set> | |
| 8000 2 | |
| 8001 | |
| 8002 $$$$ | |
| 8003 4-14a | |
| 8004 Cerius2 12180216023D 1 1.00000 | |
| 8005 Structure written by MMmdl. | |
| 8006 59 61 0 0 0 0 0 0 0 0999 V2000 | |
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| 8062 5.0927 0.3098 0.2248 H 0 0 0 0 0 0 | |
| 8063 6.8576 4.1331 2.2640 H 0 0 0 0 0 0 | |
| 8064 6.7578 2.6659 3.2605 H 0 0 0 0 0 0 | |
| 8065 5.3570 3.7864 3.1458 H 0 0 0 0 0 0 | |
| 8066 1 2 2 0 0 0 | |
| 8067 1 6 1 0 0 0 | |
| 8068 2 3 1 0 0 0 | |
| 8069 2 13 1 0 0 0 | |
| 8070 3 4 2 0 0 0 | |
| 8071 4 5 1 0 0 0 | |
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| 8080 9 10 2 0 0 0 | |
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| 8084 11 12 2 0 0 0 | |
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| 8125 33 58 1 0 0 0 | |
| 8126 33 59 1 0 0 0 | |
| 8127 M END | |
| 8128 > <Name> | |
| 8129 4-14a | |
| 8130 | |
| 8131 > <Family> | |
| 8132 A | |
| 8133 | |
| 8134 > <PC_uM> | |
| 8135 0.170000 | |
| 8136 | |
| 8137 > <TG_uM> | |
| 8138 0.690000 | |
| 8139 | |
| 8140 > <RL_uM> | |
| 8141 19.400000 | |
| 8142 | |
| 8143 > <set> | |
| 8144 0 | |
| 8145 | |
| 8146 $$$$ | |
| 8147 5-10e | |
| 8148 Cerius2 12180216023D 1 1.00000 | |
| 8149 Structure written by MMmdl. | |
| 8150 67 69 0 0 0 0 0 0 0 0999 V2000 | |
| 8151 -5.9554 -1.1670 -2.7269 N 0 0 0 0 0 0 | |
| 8152 -6.5563 -1.3904 -1.5604 C 0 0 0 0 0 0 | |
| 8153 -6.0685 -1.0109 -0.3797 N 0 0 0 0 0 0 | |
| 8154 -4.8900 -0.3403 -0.3651 C 0 0 0 0 0 0 | |
| 8155 -4.1812 -0.0552 -1.5327 C 0 0 0 0 0 0 | |
| 8156 -4.7753 -0.5223 -2.7058 C 0 0 0 0 0 0 | |
| 8157 -2.9084 0.6838 -1.5345 C 0 0 0 0 0 0 | |
| 8158 -1.7000 0.0401 -1.2185 C 0 0 0 0 0 0 | |
| 8159 -0.4751 0.7280 -1.2224 C 0 0 0 0 0 0 | |
| 8160 -0.4675 2.0882 -1.5735 C 0 0 0 0 0 0 | |
| 8161 -1.6613 2.7440 -1.8834 C 0 0 0 0 0 0 | |
| 8162 -2.8713 2.0464 -1.8629 C 0 0 0 0 0 0 | |
| 8163 -7.7473 -2.0473 -1.5723 N 0 0 0 0 0 0 | |
| 8164 -4.2193 -0.2903 -3.9512 N 0 0 0 0 0 0 | |
| 8165 1.0020 2.9975 -1.6547 Cl 0 0 0 0 0 0 | |
| 8166 -5.3057 -0.1798 2.1586 C 0 0 0 0 0 0 | |
| 8167 -4.3634 0.0891 0.9900 C 0 0 0 0 0 0 | |
| 8168 0.6924 -0.0028 -0.9259 N 0 0 0 0 0 0 | |
| 8169 1.1289 0.3090 0.1990 N 0 0 0 0 0 0 | |
| 8170 2.2161 -0.4288 0.5806 N 0 0 0 0 0 0 | |
| 8171 2.4328 -1.8059 0.1224 C 0 0 0 0 0 0 | |
| 8172 4.1818 1.8091 2.8229 O 0 0 0 0 0 0 | |
| 8173 4.7204 3.0596 2.8334 C 0 0 0 0 0 0 | |
| 8174 3.7626 -1.9928 -0.5700 C 0 0 0 0 0 0 | |
| 8175 4.6544 -2.9812 -0.1358 C 0 0 0 0 0 0 | |
| 8176 5.8655 -3.2014 -0.8037 C 0 0 0 0 0 0 | |
| 8177 6.2117 -2.4333 -1.9190 C 0 0 0 0 0 0 | |
| 8178 5.3324 -1.4195 -2.3362 C 0 0 0 0 0 0 | |
| 8179 4.1094 -1.2210 -1.6869 C 0 0 0 0 0 0 | |
| 8180 2.9359 0.0404 1.7622 C 0 0 0 0 0 0 | |
| 8181 3.4247 1.4842 1.6432 C 0 0 0 0 0 0 | |
| 8182 4.6093 3.8873 1.9363 O 0 0 0 0 0 0 | |
| 8183 5.4790 3.2795 4.1053 C 0 0 0 0 0 0 | |
| 8184 7.3490 -2.6101 -2.6615 O 0 0 0 0 0 0 | |
| 8185 8.2051 -3.6909 -2.2975 C 0 0 0 0 0 0 | |
| 8186 5.5669 -0.6168 -3.4260 O 0 0 0 0 0 0 | |
| 8187 6.7446 0.1812 -3.2628 C 0 0 0 0 0 0 | |
| 8188 -1.7012 -1.0197 -0.9656 H 0 0 0 0 0 0 | |
| 8189 -1.6589 3.7982 -2.1517 H 0 0 0 0 0 0 | |
| 8190 -3.7901 2.5759 -2.1177 H 0 0 0 0 0 0 | |
| 8191 -8.2237 -2.2284 -0.7020 H 0 0 0 0 0 0 | |
| 8192 -8.1452 -2.3492 -2.4495 H 0 0 0 0 0 0 | |
| 8193 -3.2089 -0.2847 -4.0394 H 0 0 0 0 0 0 | |
| 8194 -4.7260 -0.6803 -4.7392 H 0 0 0 0 0 0 | |
| 8195 -4.8600 0.1838 3.0900 H 0 0 0 0 0 0 | |
| 8196 -5.5003 -1.2514 2.2744 H 0 0 0 0 0 0 | |
| 8197 -6.2662 0.3284 2.0224 H 0 0 0 0 0 0 | |
| 8198 -4.1539 1.1651 0.9677 H 0 0 0 0 0 0 | |
| 8199 -3.4208 -0.4373 1.1833 H 0 0 0 0 0 0 | |
| 8200 1.6393 -2.1291 -0.5603 H 0 0 0 0 0 0 | |
| 8201 2.3557 -2.4500 1.0069 H 0 0 0 0 0 0 | |
| 8202 4.4105 -3.6061 0.7230 H 0 0 0 0 0 0 | |
| 8203 6.5081 -3.9929 -0.4273 H 0 0 0 0 0 0 | |
| 8204 3.4254 -0.4562 -2.0517 H 0 0 0 0 0 0 | |
| 8205 3.7999 -0.6106 1.9406 H 0 0 0 0 0 0 | |
| 8206 2.2798 -0.0777 2.6333 H 0 0 0 0 0 0 | |
| 8207 4.0618 1.5914 0.7571 H 0 0 0 0 0 0 | |
| 8208 2.5757 2.1733 1.5593 H 0 0 0 0 0 0 | |
| 8209 5.8741 4.2991 4.1190 H 0 0 0 0 0 0 | |
| 8210 6.3155 2.5786 4.1634 H 0 0 0 0 0 0 | |
| 8211 4.8120 3.1540 4.9619 H 0 0 0 0 0 0 | |
| 8212 9.0390 -3.7089 -3.0056 H 0 0 0 0 0 0 | |
| 8213 7.6825 -4.6497 -2.3741 H 0 0 0 0 0 0 | |
| 8214 8.6219 -3.5419 -1.2962 H 0 0 0 0 0 0 | |
| 8215 6.5830 1.1239 -3.7937 H 0 0 0 0 0 0 | |
| 8216 7.6034 -0.3178 -3.7220 H 0 0 0 0 0 0 | |
| 8217 6.9534 0.4176 -2.2127 H 0 0 0 0 0 0 | |
| 8218 1 2 2 0 0 0 | |
| 8219 1 6 1 0 0 0 | |
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| 8284 37 65 1 0 0 0 | |
| 8285 37 66 1 0 0 0 | |
| 8286 37 67 1 0 0 0 | |
| 8287 M END | |
| 8288 > <Name> | |
| 8289 5-10e | |
| 8290 | |
| 8291 > <Family> | |
| 8292 A | |
| 8293 | |
| 8294 > <PC_uM> | |
| 8295 1.400000 | |
| 8296 | |
| 8297 > <TG_uM> | |
| 8298 0.080000 | |
| 8299 | |
| 8300 > <RL_uM> | |
| 8301 0.390000 | |
| 8302 | |
| 8303 > <set> | |
| 8304 0 | |
| 8305 | |
| 8306 $$$$ | |
| 8307 5-10f | |
| 8308 Cerius2 12180216023D 1 1.00000 | |
| 8309 Structure written by MMmdl. | |
| 8310 67 69 0 0 0 0 0 0 0 0999 V2000 | |
| 8311 -5.9689 -0.3514 -2.7979 N 0 0 0 0 0 0 | |
| 8312 -6.4223 -0.9964 -1.7258 C 0 0 0 0 0 0 | |
| 8313 -5.8502 -0.9470 -0.5228 N 0 0 0 0 0 0 | |
| 8314 -4.7402 -0.1811 -0.3776 C 0 0 0 0 0 0 | |
| 8315 -4.1779 0.5279 -1.4410 C 0 0 0 0 0 0 | |
| 8316 -4.8505 0.3839 -2.6571 C 0 0 0 0 0 0 | |
| 8317 -2.9719 1.3605 -1.2978 C 0 0 0 0 0 0 | |
| 8318 -1.6974 0.7756 -1.1939 C 0 0 0 0 0 0 | |
| 8319 -0.5340 1.5521 -1.0526 C 0 0 0 0 0 0 | |
| 8320 -0.6566 2.9513 -1.0536 C 0 0 0 0 0 0 | |
| 8321 -1.9155 3.5500 -1.1531 C 0 0 0 0 0 0 | |
| 8322 -3.0622 2.7601 -1.2710 C 0 0 0 0 0 0 | |
| 8323 -7.5417 -1.7559 -1.8647 N 0 0 0 0 0 0 | |
| 8324 -4.4470 1.0437 -3.8034 N 0 0 0 0 0 0 | |
| 8325 0.7240 3.9903 -0.9539 Cl 0 0 0 0 0 0 | |
| 8326 -4.9334 -0.8339 2.0932 C 0 0 0 0 0 0 | |
| 8327 -4.1232 -0.1332 1.0077 C 0 0 0 0 0 0 | |
| 8328 0.6991 0.8721 -0.9696 N 0 0 0 0 0 0 | |
| 8329 1.2140 1.0313 0.1544 N 0 0 0 0 0 0 | |
| 8330 2.3551 0.2947 0.3305 N 0 0 0 0 0 0 | |
| 8331 2.4567 -1.0736 -0.1945 C 0 0 0 0 0 0 | |
| 8332 4.4921 2.3470 2.5968 O 0 0 0 0 0 0 | |
| 8333 5.0703 3.5801 2.6287 C 0 0 0 0 0 0 | |
| 8334 3.8227 -1.4004 -0.7507 C 0 0 0 0 0 0 | |
| 8335 4.5483 -2.4920 -0.2549 C 0 0 0 0 0 0 | |
| 8336 5.7939 -2.8315 -0.7911 C 0 0 0 0 0 0 | |
| 8337 6.3308 -2.0673 -1.8308 C 0 0 0 0 0 0 | |
| 8338 5.6206 -0.9737 -2.3367 C 0 0 0 0 0 0 | |
| 8339 4.3722 -0.6477 -1.7970 C 0 0 0 0 0 0 | |
| 8340 3.1615 0.6581 1.4962 C 0 0 0 0 0 0 | |
| 8341 3.6307 2.1131 1.4694 C 0 0 0 0 0 0 | |
| 8342 4.9163 4.4578 1.7867 O 0 0 0 0 0 0 | |
| 8343 5.9370 3.7101 3.8441 C 0 0 0 0 0 0 | |
| 8344 6.0318 -0.1539 -3.3537 O 0 0 0 0 0 0 | |
| 8345 7.3059 -0.4298 -3.9340 C 0 0 0 0 0 0 | |
| 8346 6.3830 -3.9234 -0.2112 O 0 0 0 0 0 0 | |
| 8347 7.5848 -4.4043 -0.8111 C 0 0 0 0 0 0 | |
| 8348 -1.5975 -0.3091 -1.2182 H 0 0 0 0 0 0 | |
| 8349 -2.0120 4.6336 -1.1505 H 0 0 0 0 0 0 | |
| 8350 -4.0320 3.2502 -1.3529 H 0 0 0 0 0 0 | |
| 8351 -7.9099 -2.2543 -1.0670 H 0 0 0 0 0 0 | |
| 8352 -8.0154 -1.7899 -2.7549 H 0 0 0 0 0 0 | |
| 8353 -3.4548 1.1768 -3.9642 H 0 0 0 0 0 0 | |
| 8354 -5.0002 0.8608 -4.6344 H 0 0 0 0 0 0 | |
| 8355 -4.4323 -0.7331 3.0615 H 0 0 0 0 0 0 | |
| 8356 -5.0407 -1.9033 1.8822 H 0 0 0 0 0 0 | |
| 8357 -5.9353 -0.4008 2.1845 H 0 0 0 0 0 0 | |
| 8358 -3.9968 0.9142 1.3058 H 0 0 0 0 0 0 | |
| 8359 -3.1327 -0.5976 0.9674 H 0 0 0 0 0 0 | |
| 8360 1.7235 -1.2484 -0.9885 H 0 0 0 0 0 0 | |
| 8361 2.1940 -1.7473 0.6304 H 0 0 0 0 0 0 | |
| 8362 4.1370 -3.0925 0.5570 H 0 0 0 0 0 0 | |
| 8363 7.2998 -2.3229 -2.2447 H 0 0 0 0 0 0 | |
| 8364 3.8192 0.2029 -2.1958 H 0 0 0 0 0 0 | |
| 8365 4.0434 0.0099 1.5449 H 0 0 0 0 0 0 | |
| 8366 2.5765 0.4484 2.3998 H 0 0 0 0 0 0 | |
| 8367 4.1776 2.3085 0.5381 H 0 0 0 0 0 0 | |
| 8368 2.7736 2.7939 1.5313 H 0 0 0 0 0 0 | |
| 8369 6.3172 4.7338 3.9096 H 0 0 0 0 0 0 | |
| 8370 6.7837 3.0230 3.7712 H 0 0 0 0 0 0 | |
| 8371 5.3502 3.5026 4.7429 H 0 0 0 0 0 0 | |
| 8372 7.4803 0.3106 -4.7204 H 0 0 0 0 0 0 | |
| 8373 7.3220 -1.4207 -4.3996 H 0 0 0 0 0 0 | |
| 8374 8.1051 -0.3251 -3.1930 H 0 0 0 0 0 0 | |
| 8375 7.8889 -5.3064 -0.2716 H 0 0 0 0 0 0 | |
| 8376 8.3914 -3.6706 -0.7159 H 0 0 0 0 0 0 | |
| 8377 7.4211 -4.6816 -1.8578 H 0 0 0 0 0 0 | |
| 8378 1 2 2 0 0 0 | |
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| 8445 37 66 1 0 0 0 | |
| 8446 37 67 1 0 0 0 | |
| 8447 M END | |
| 8448 > <Name> | |
| 8449 5-10f | |
| 8450 | |
| 8451 > <Family> | |
| 8452 A | |
| 8453 | |
| 8454 > <PC_uM> | |
| 8455 0.860000 | |
| 8456 | |
| 8457 > <TG_uM> | |
| 8458 0.378000 | |
| 8459 | |
| 8460 > <RL_uM> | |
| 8461 0.845000 | |
| 8462 | |
| 8463 > <set> | |
| 8464 0 | |
| 8465 | |
| 8466 $$$$ | |
| 8467 5-10g | |
| 8468 Cerius2 12180216023D 1 1.00000 | |
| 8469 Structure written by MMmdl. | |
| 8470 71 73 0 0 0 0 0 0 0 0999 V2000 | |
| 8471 -6.2033 -0.6239 -2.5332 N 0 0 0 0 0 0 | |
| 8472 -6.7115 -0.9785 -1.3542 C 0 0 0 0 0 0 | |
| 8473 -6.1717 -0.6602 -0.1778 N 0 0 0 0 0 0 | |
| 8474 -5.0307 0.0724 -0.1796 C 0 0 0 0 0 0 | |
| 8475 -4.4145 0.4868 -1.3607 C 0 0 0 0 0 0 | |
| 8476 -5.0620 0.0891 -2.5304 C 0 0 0 0 0 0 | |
| 8477 -3.1728 1.2730 -1.3783 C 0 0 0 0 0 0 | |
| 8478 -1.9243 0.6386 -1.2503 C 0 0 0 0 0 0 | |
| 8479 -0.7241 1.3680 -1.2422 C 0 0 0 0 0 0 | |
| 8480 -0.7833 2.7604 -1.4091 C 0 0 0 0 0 0 | |
| 8481 -2.0159 3.4060 -1.5482 C 0 0 0 0 0 0 | |
| 8482 -3.2010 2.6661 -1.5286 C 0 0 0 0 0 0 | |
| 8483 -7.8602 -1.7062 -1.3460 N 0 0 0 0 0 0 | |
| 8484 -4.6063 0.4703 -3.7808 N 0 0 0 0 0 0 | |
| 8485 0.6505 3.7268 -1.4519 Cl 0 0 0 0 0 0 | |
| 8486 -5.2740 -0.0137 2.3667 C 0 0 0 0 0 0 | |
| 8487 -4.4393 0.4291 1.1704 C 0 0 0 0 0 0 | |
| 8488 0.4826 0.6523 -1.1067 N 0 0 0 0 0 0 | |
| 8489 0.9352 0.7920 0.0460 N 0 0 0 0 0 0 | |
| 8490 2.0210 0.0067 0.3143 N 0 0 0 0 0 0 | |
| 8491 2.3460 -1.2069 -0.4460 C 0 0 0 0 0 0 | |
| 8492 4.3752 1.4855 2.7893 O 0 0 0 0 0 0 | |
| 8493 5.4439 2.3295 2.7976 C 0 0 0 0 0 0 | |
| 8494 3.8076 -1.3023 -0.8314 C 0 0 0 0 0 0 | |
| 8495 4.5944 -2.3737 -0.3707 C 0 0 0 0 0 0 | |
| 8496 5.9336 -2.4940 -0.7495 C 0 0 0 0 0 0 | |
| 8497 6.4948 -1.5043 -1.5753 C 0 0 0 0 0 0 | |
| 8498 5.7251 -0.4304 -2.0544 C 0 0 0 0 0 0 | |
| 8499 4.3818 -0.3409 -1.6809 C 0 0 0 0 0 0 | |
| 8500 2.6801 0.2501 1.5962 C 0 0 0 0 0 0 | |
| 8501 3.6446 1.4350 1.5498 C 0 0 0 0 0 0 | |
| 8502 5.7824 3.0527 1.8656 O 0 0 0 0 0 0 | |
| 8503 6.1626 2.2454 4.1086 C 0 0 0 0 0 0 | |
| 8504 6.3648 0.4516 -2.8876 O 0 0 0 0 0 0 | |
| 8505 5.7123 1.6976 -3.1227 C 0 0 0 0 0 0 | |
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| 8615 M END | |
| 8616 > <Name> | |
| 8617 5-10g | |
| 8618 | |
| 8619 > <Family> | |
| 8620 A | |
| 8621 | |
| 8622 > <PC_uM> | |
| 8623 1.500000 | |
| 8624 | |
| 8625 > <TG_uM> | |
| 8626 0.070000 | |
| 8627 | |
| 8628 > <RL_uM> | |
| 8629 0.450000 | |
| 8630 | |
| 8631 > <set> | |
| 8632 2 | |
| 8633 | |
| 8634 $$$$ | |
| 8635 5-10h | |
| 8636 Cerius2 12180216023D 1 1.00000 | |
| 8637 Structure written by MMmdl. | |
| 8638 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 8639 -5.3875 -0.8173 -3.1739 N 0 0 0 0 0 0 | |
| 8640 -5.8916 -1.4330 -2.1073 C 0 0 0 0 0 0 | |
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| 8758 33 59 1 0 0 0 | |
| 8759 M END | |
| 8760 > <Name> | |
| 8761 5-10h | |
| 8762 | |
| 8763 > <Family> | |
| 8764 A | |
| 8765 | |
| 8766 > <PC_uM> | |
| 8767 92.000000 | |
| 8768 | |
| 8769 > <TG_uM> | |
| 8770 7.800000 | |
| 8771 | |
| 8772 > <RL_uM> | |
| 8773 14.900000 | |
| 8774 | |
| 8775 > <set> | |
| 8776 0 | |
| 8777 | |
| 8778 $$$$ | |
| 8779 5-10i | |
| 8780 Cerius2 12180216023D 1 1.00000 | |
| 8781 Structure written by MMmdl. | |
| 8782 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 8783 -5.5576 -0.7254 -3.0734 N 0 0 0 0 0 0 | |
| 8784 -6.0400 -1.3496 -2.0001 C 0 0 0 0 0 0 | |
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| 8903 M END | |
| 8904 > <Name> | |
| 8905 5-10i | |
| 8906 | |
| 8907 > <Family> | |
| 8908 A | |
| 8909 | |
| 8910 > <PC_uM> | |
| 8911 2.220000 | |
| 8912 | |
| 8913 > <TG_uM> | |
| 8914 1.250000 | |
| 8915 | |
| 8916 > <RL_uM> | |
| 8917 3.870000 | |
| 8918 | |
| 8919 > <set> | |
| 8920 0 | |
| 8921 | |
| 8922 $$$$ | |
| 8923 5-10j | |
| 8924 Cerius2 12180216023D 1 1.00000 | |
| 8925 Structure written by MMmdl. | |
| 8926 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 8927 -5.6480 -0.7553 -3.1216 N 0 0 0 0 0 0 | |
| 8928 -6.1457 -1.3535 -2.0395 C 0 0 0 0 0 0 | |
| 8929 -5.5568 -1.3551 -0.8440 N 0 0 0 0 0 0 | |
| 8930 -4.3816 -0.6928 -0.7154 C 0 0 0 0 0 0 | |
| 8931 -3.7821 -0.0271 -1.7875 C 0 0 0 0 0 0 | |
| 8932 -4.4736 -0.1157 -2.9954 C 0 0 0 0 0 0 | |
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| 8934 -1.2886 0.0128 -1.6495 C 0 0 0 0 0 0 | |
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| 8940 -4.0257 0.5158 -4.1437 N 0 0 0 0 0 0 | |
| 8941 1.3980 3.0069 -1.4558 Cl 0 0 0 0 0 0 | |
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| 8952 6.8202 -1.3386 -2.3959 C 0 0 0 0 0 0 | |
| 8953 6.6732 -0.3333 -3.3431 C 0 0 0 0 0 0 | |
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| 8958 6.1993 2.6309 1.1181 O 0 0 0 0 0 0 | |
| 8959 6.4684 2.1953 3.4751 C 0 0 0 0 0 0 | |
| 8960 7.7522 0.1351 -3.9842 F 0 0 0 0 0 0 | |
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| 8981 5.1818 0.4954 0.0900 H 0 0 0 0 0 0 | |
| 8982 3.8087 1.5278 0.5529 H 0 0 0 0 0 0 | |
| 8983 6.7539 3.2463 3.5775 H 0 0 0 0 0 0 | |
| 8984 7.3433 1.5573 3.6161 H 0 0 0 0 0 0 | |
| 8985 5.7182 1.9798 4.2406 H 0 0 0 0 0 0 | |
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| 9044 33 57 1 0 0 0 | |
| 9045 33 58 1 0 0 0 | |
| 9046 33 59 1 0 0 0 | |
| 9047 M END | |
| 9048 > <Name> | |
| 9049 5-10j | |
| 9050 | |
| 9051 > <Family> | |
| 9052 A | |
| 9053 | |
| 9054 > <PC_uM> | |
| 9055 1.910000 | |
| 9056 | |
| 9057 > <TG_uM> | |
| 9058 4.400000 | |
| 9059 | |
| 9060 > <RL_uM> | |
| 9061 3.830000 | |
| 9062 | |
| 9063 > <set> | |
| 9064 0 | |
| 9065 | |
| 9066 $$$$ | |
| 9067 5-10k | |
| 9068 Cerius2 12180216023D 1 1.00000 | |
| 9069 Structure written by MMmdl. | |
| 9070 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 9071 -5.5734 -0.7120 -3.0174 N 0 0 0 0 0 0 | |
| 9072 -6.0633 -1.2884 -1.9210 C 0 0 0 0 0 0 | |
| 9073 -5.4666 -1.2619 -0.7312 N 0 0 0 0 0 0 | |
| 9074 -4.2824 -0.6102 -0.6286 C 0 0 0 0 0 0 | |
| 9075 -3.6713 0.0043 -1.7223 C 0 0 0 0 0 0 | |
| 9076 -4.3878 -0.0896 -2.9181 C 0 0 0 0 0 0 | |
| 9077 -2.3717 0.6955 -1.6439 C 0 0 0 0 0 0 | |
| 9078 -1.1676 -0.0324 -1.6168 C 0 0 0 0 0 0 | |
| 9079 0.0842 0.6058 -1.5768 C 0 0 0 0 0 0 | |
| 9080 0.1196 2.0120 -1.6051 C 0 0 0 0 0 0 | |
| 9081 -1.0665 2.7521 -1.6269 C 0 0 0 0 0 0 | |
| 9082 -2.3013 2.0956 -1.6382 C 0 0 0 0 0 0 | |
| 9083 -7.2477 -1.9490 -2.0183 N 0 0 0 0 0 0 | |
| 9084 -3.9542 0.5222 -4.0818 N 0 0 0 0 0 0 | |
| 9085 1.6164 2.8822 -1.6492 Cl 0 0 0 0 0 0 | |
| 9086 -4.4631 -1.2568 1.8415 C 0 0 0 0 0 0 | |
| 9087 -3.6490 -0.5712 0.7474 C 0 0 0 0 0 0 | |
| 9088 1.2455 -0.1976 -1.5592 N 0 0 0 0 0 0 | |
| 9089 1.8198 -0.0875 -0.4591 N 0 0 0 0 0 0 | |
| 9090 2.9795 -0.8012 -0.3434 N 0 0 0 0 0 0 | |
| 9091 3.4195 -1.8293 -1.2950 C 0 0 0 0 0 0 | |
| 9092 5.0443 1.1201 2.1021 O 0 0 0 0 0 0 | |
| 9093 5.4771 2.4030 2.2629 C 0 0 0 0 0 0 | |
| 9094 4.6941 -1.4793 -2.0332 C 0 0 0 0 0 0 | |
| 9095 5.8176 -2.3228 -2.0633 C 0 0 0 0 0 0 | |
| 9096 6.9524 -1.9769 -2.8063 C 0 0 0 0 0 0 | |
| 9097 6.9826 -0.7865 -3.5306 C 0 0 0 0 0 0 | |
| 9098 5.8790 0.0598 -3.5153 C 0 0 0 0 0 0 | |
| 9099 4.7423 -0.2873 -2.7826 C 0 0 0 0 0 0 | |
| 9100 3.7736 -0.5296 0.8563 C 0 0 0 0 0 0 | |
| 9101 4.4401 0.8490 0.8255 C 0 0 0 0 0 0 | |
| 9102 5.4220 3.2793 1.4080 O 0 0 0 0 0 0 | |
| 9103 6.0515 2.5926 3.6338 C 0 0 0 0 0 0 | |
| 9104 5.8743 -3.8219 -1.2029 Cl 0 0 0 0 0 0 | |
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| 9110 -2.9584 0.5661 -4.2668 H 0 0 0 0 0 0 | |
| 9111 -4.5456 0.4017 -4.8985 H 0 0 0 0 0 0 | |
| 9112 -3.9373 -1.2043 2.7997 H 0 0 0 0 0 0 | |
| 9113 -4.6319 -2.3130 1.6075 H 0 0 0 0 0 0 | |
| 9114 -5.4389 -0.7751 1.9661 H 0 0 0 0 0 0 | |
| 9115 -3.5024 0.4766 1.0347 H 0 0 0 0 0 0 | |
| 9116 -2.6680 -1.0530 0.6997 H 0 0 0 0 0 0 | |
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| 9118 3.5129 -2.7506 -0.7129 H 0 0 0 0 0 0 | |
| 9119 7.8181 -2.6352 -2.8335 H 0 0 0 0 0 0 | |
| 9120 7.8652 -0.5272 -4.1085 H 0 0 0 0 0 0 | |
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| 9122 3.8808 0.3800 -2.7988 H 0 0 0 0 0 0 | |
| 9123 4.5276 -1.3132 0.9896 H 0 0 0 0 0 0 | |
| 9124 3.1070 -0.6051 1.7251 H 0 0 0 0 0 0 | |
| 9125 5.2139 0.8772 0.0510 H 0 0 0 0 0 0 | |
| 9126 3.6919 1.6195 0.6052 H 0 0 0 0 0 0 | |
| 9127 6.2351 3.6564 3.8104 H 0 0 0 0 0 0 | |
| 9128 6.9966 2.0511 3.7111 H 0 0 0 0 0 0 | |
| 9129 5.3418 2.2457 4.3895 H 0 0 0 0 0 0 | |
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| 9188 33 57 1 0 0 0 | |
| 9189 33 58 1 0 0 0 | |
| 9190 33 59 1 0 0 0 | |
| 9191 M END | |
| 9192 > <Name> | |
| 9193 5-10k | |
| 9194 | |
| 9195 > <Family> | |
| 9196 A | |
| 9197 | |
| 9198 > <PC_uM> | |
| 9199 4.700000 | |
| 9200 | |
| 9201 > <TG_uM> | |
| 9202 6.100000 | |
| 9203 | |
| 9204 > <RL_uM> | |
| 9205 8.400000 | |
| 9206 | |
| 9207 > <set> | |
| 9208 0 | |
| 9209 | |
| 9210 $$$$ | |
| 9211 5-10l | |
| 9212 Cerius2 12180216023D 1 1.00000 | |
| 9213 Structure written by MMmdl. | |
| 9214 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 9215 -5.6254 -0.6909 -3.0384 N 0 0 0 0 0 0 | |
| 9216 -6.1200 -1.2534 -1.9372 C 0 0 0 0 0 0 | |
| 9217 -5.5036 -1.2617 -0.7547 N 0 0 0 0 0 0 | |
| 9218 -4.3007 -0.6447 -0.6597 C 0 0 0 0 0 0 | |
| 9219 -3.6972 -0.0238 -1.7541 C 0 0 0 0 0 0 | |
| 9220 -4.4223 -0.0975 -2.9468 C 0 0 0 0 0 0 | |
| 9221 -2.3981 0.6645 -1.6760 C 0 0 0 0 0 0 | |
| 9222 -1.1939 -0.0590 -1.6715 C 0 0 0 0 0 0 | |
| 9223 0.0525 0.5860 -1.6347 C 0 0 0 0 0 0 | |
| 9224 0.0825 1.9911 -1.6394 C 0 0 0 0 0 0 | |
| 9225 -1.1050 2.7250 -1.6292 C 0 0 0 0 0 0 | |
| 9226 -2.3354 2.0660 -1.6400 C 0 0 0 0 0 0 | |
| 9227 -7.3387 -1.8509 -2.0181 N 0 0 0 0 0 0 | |
| 9228 -3.9817 0.5069 -4.1097 N 0 0 0 0 0 0 | |
| 9229 1.5741 2.8670 -1.6710 Cl 0 0 0 0 0 0 | |
| 9230 -4.4687 -1.2733 1.8179 C 0 0 0 0 0 0 | |
| 9231 -3.6303 -0.6618 0.6991 C 0 0 0 0 0 0 | |
| 9232 1.2163 -0.2109 -1.6220 N 0 0 0 0 0 0 | |
| 9233 1.7512 -0.1497 -0.4985 N 0 0 0 0 0 0 | |
| 9234 2.8778 -0.9071 -0.3559 N 0 0 0 0 0 0 | |
| 9235 3.3868 -1.8287 -1.3748 C 0 0 0 0 0 0 | |
| 9236 5.0359 0.8638 2.1177 O 0 0 0 0 0 0 | |
| 9237 5.8347 1.9646 2.1948 C 0 0 0 0 0 0 | |
| 9238 4.6261 -1.3058 -2.0600 C 0 0 0 0 0 0 | |
| 9239 5.8834 -1.8754 -1.8049 C 0 0 0 0 0 0 | |
| 9240 7.0267 -1.3546 -2.4126 C 0 0 0 0 0 0 | |
| 9241 6.9358 -0.2668 -3.2775 C 0 0 0 0 0 0 | |
| 9242 5.6902 0.3021 -3.5408 C 0 0 0 0 0 0 | |
| 9243 4.5424 -0.2155 -2.9385 C 0 0 0 0 0 0 | |
| 9244 3.6460 -0.6730 0.8660 C 0 0 0 0 0 0 | |
| 9245 4.5523 0.5611 0.7963 C 0 0 0 0 0 0 | |
| 9246 6.1948 2.6451 1.2404 O 0 0 0 0 0 0 | |
| 9247 6.2462 2.2201 3.6126 C 0 0 0 0 0 0 | |
| 9248 8.5647 -2.0584 -2.0910 Cl 0 0 0 0 0 0 | |
| 9249 -1.2184 -1.1477 -1.6982 H 0 0 0 0 0 0 | |
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| 9255 -4.5677 0.3883 -4.9276 H 0 0 0 0 0 0 | |
| 9256 -3.9182 -1.2413 2.7638 H 0 0 0 0 0 0 | |
| 9257 -4.7079 -2.3207 1.6046 H 0 0 0 0 0 0 | |
| 9258 -5.4081 -0.7263 1.9519 H 0 0 0 0 0 0 | |
| 9259 -3.3784 0.3650 0.9870 H 0 0 0 0 0 0 | |
| 9260 -2.6972 -1.2315 0.6252 H 0 0 0 0 0 0 | |
| 9261 2.6196 -2.0592 -2.1238 H 0 0 0 0 0 0 | |
| 9262 3.5902 -2.7816 -0.8697 H 0 0 0 0 0 0 | |
| 9263 5.9726 -2.7207 -1.1246 H 0 0 0 0 0 0 | |
| 9264 7.8248 0.1449 -3.7488 H 0 0 0 0 0 0 | |
| 9265 5.6145 1.1531 -4.2164 H 0 0 0 0 0 0 | |
| 9266 3.5787 0.2460 -3.1479 H 0 0 0 0 0 0 | |
| 9267 4.2357 -1.5667 1.0997 H 0 0 0 0 0 0 | |
| 9268 2.9320 -0.5611 1.6917 H 0 0 0 0 0 0 | |
| 9269 5.4064 0.3707 0.1380 H 0 0 0 0 0 0 | |
| 9270 3.9942 1.4230 0.4143 H 0 0 0 0 0 0 | |
| 9271 6.4120 3.2930 3.7505 H 0 0 0 0 0 0 | |
| 9272 7.1642 1.6728 3.8367 H 0 0 0 0 0 0 | |
| 9273 5.4514 1.9196 4.3020 H 0 0 0 0 0 0 | |
| 9274 1 2 2 0 0 0 | |
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| 9332 33 57 1 0 0 0 | |
| 9333 33 58 1 0 0 0 | |
| 9334 33 59 1 0 0 0 | |
| 9335 M END | |
| 9336 > <Name> | |
| 9337 5-10l | |
| 9338 | |
| 9339 > <Family> | |
| 9340 A | |
| 9341 | |
| 9342 > <PC_uM> | |
| 9343 0.580000 | |
| 9344 | |
| 9345 > <TG_uM> | |
| 9346 1.160000 | |
| 9347 | |
| 9348 > <RL_uM> | |
| 9349 1.290000 | |
| 9350 | |
| 9351 > <set> | |
| 9352 0 | |
| 9353 | |
| 9354 $$$$ | |
| 9355 5-10m | |
| 9356 Cerius2 12180216023D 1 1.00000 | |
| 9357 Structure written by MMmdl. | |
| 9358 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 9359 -5.8317 -0.7573 -3.1379 N 0 0 0 0 0 0 | |
| 9360 -6.3281 -1.3654 -2.0611 C 0 0 0 0 0 0 | |
| 9361 -5.7376 -1.3817 -0.8683 N 0 0 0 0 0 0 | |
| 9362 -4.5644 -0.7174 -0.7336 C 0 0 0 0 0 0 | |
| 9363 -3.9653 -0.0376 -1.7964 C 0 0 0 0 0 0 | |
| 9364 -4.6575 -0.1169 -3.0060 C 0 0 0 0 0 0 | |
| 9365 -2.7015 0.7031 -1.6644 C 0 0 0 0 0 0 | |
| 9366 -1.4715 0.0277 -1.6339 C 0 0 0 0 0 0 | |
| 9367 -0.2534 0.7166 -1.5271 C 0 0 0 0 0 0 | |
| 9368 -0.2753 2.1208 -1.4840 C 0 0 0 0 0 0 | |
| 9369 -1.4916 2.8104 -1.5038 C 0 0 0 0 0 0 | |
| 9370 -2.6931 2.1045 -1.5863 C 0 0 0 0 0 0 | |
| 9371 -7.5241 -2.0022 -2.1845 N 0 0 0 0 0 0 | |
| 9372 -4.2135 0.5250 -4.1489 N 0 0 0 0 0 0 | |
| 9373 1.1813 3.0498 -1.4275 Cl 0 0 0 0 0 0 | |
| 9374 -4.7730 -1.3968 1.7256 C 0 0 0 0 0 0 | |
| 9375 -3.9207 -0.7493 0.6374 C 0 0 0 0 0 0 | |
| 9376 0.9304 -0.0479 -1.5056 N 0 0 0 0 0 0 | |
| 9377 1.4409 -0.0078 -0.3702 N 0 0 0 0 0 0 | |
| 9378 2.5420 -0.7998 -0.2205 N 0 0 0 0 0 0 | |
| 9379 2.9971 -1.7820 -1.2111 C 0 0 0 0 0 0 | |
| 9380 4.8926 0.9325 2.0990 O 0 0 0 0 0 0 | |
| 9381 5.7428 1.9972 2.0983 C 0 0 0 0 0 0 | |
| 9382 4.2227 -1.3249 -1.9683 C 0 0 0 0 0 0 | |
| 9383 5.4894 -1.8464 -1.6652 C 0 0 0 0 0 0 | |
| 9384 6.6256 -1.3830 -2.3341 C 0 0 0 0 0 0 | |
| 9385 6.5013 -0.4066 -3.3182 C 0 0 0 0 0 0 | |
| 9386 5.2499 0.1181 -3.6354 C 0 0 0 0 0 0 | |
| 9387 4.1160 -0.3403 -2.9612 C 0 0 0 0 0 0 | |
| 9388 3.3425 -0.5506 0.9751 C 0 0 0 0 0 0 | |
| 9389 4.2552 0.6715 0.8370 C 0 0 0 0 0 0 | |
| 9390 6.0171 2.6840 1.1194 O 0 0 0 0 0 0 | |
| 9391 6.3271 2.2019 3.4628 C 0 0 0 0 0 0 | |
| 9392 7.9025 0.1645 -4.1377 Cl 0 0 0 0 0 0 | |
| 9393 -1.4500 -1.0610 -1.6944 H 0 0 0 0 0 0 | |
| 9394 -1.5119 3.8974 -1.4629 H 0 0 0 0 0 0 | |
| 9395 -3.6311 2.6607 -1.6063 H 0 0 0 0 0 0 | |
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| 9397 -8.0122 -1.9735 -3.0673 H 0 0 0 0 0 0 | |
| 9398 -3.2146 0.5982 -4.3102 H 0 0 0 0 0 0 | |
| 9399 -4.7843 0.3958 -4.9772 H 0 0 0 0 0 0 | |
| 9400 -4.2422 -1.3676 2.6818 H 0 0 0 0 0 0 | |
| 9401 -4.9906 -2.4438 1.4914 H 0 0 0 0 0 0 | |
| 9402 -5.7247 -0.8695 1.8508 H 0 0 0 0 0 0 | |
| 9403 -3.6975 0.2786 0.9505 H 0 0 0 0 0 0 | |
| 9404 -2.9736 -1.2980 0.5718 H 0 0 0 0 0 0 | |
| 9405 2.1943 -2.0278 -1.9176 H 0 0 0 0 0 0 | |
| 9406 3.2011 -2.7167 -0.6725 H 0 0 0 0 0 0 | |
| 9407 5.6038 -2.6042 -0.8919 H 0 0 0 0 0 0 | |
| 9408 7.6023 -1.7878 -2.0755 H 0 0 0 0 0 0 | |
| 9409 5.1464 0.8864 -4.3987 H 0 0 0 0 0 0 | |
| 9410 3.1446 0.0865 -3.2080 H 0 0 0 0 0 0 | |
| 9411 3.9264 -1.4475 1.2148 H 0 0 0 0 0 0 | |
| 9412 2.6548 -0.4045 1.8181 H 0 0 0 0 0 0 | |
| 9413 5.0197 0.4940 0.0750 H 0 0 0 0 0 0 | |
| 9414 3.6672 1.5493 0.5450 H 0 0 0 0 0 0 | |
| 9415 6.6633 3.2387 3.5549 H 0 0 0 0 0 0 | |
| 9416 7.1721 1.5265 3.6109 H 0 0 0 0 0 0 | |
| 9417 5.5653 2.0332 4.2285 H 0 0 0 0 0 0 | |
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| 9419 1 6 1 0 0 0 | |
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| 9475 31 56 1 0 0 0 | |
| 9476 33 57 1 0 0 0 | |
| 9477 33 58 1 0 0 0 | |
| 9478 33 59 1 0 0 0 | |
| 9479 M END | |
| 9480 > <Name> | |
| 9481 5-10m | |
| 9482 | |
| 9483 > <Family> | |
| 9484 A | |
| 9485 | |
| 9486 > <PC_uM> | |
| 9487 0.940000 | |
| 9488 | |
| 9489 > <TG_uM> | |
| 9490 0.800000 | |
| 9491 | |
| 9492 > <RL_uM> | |
| 9493 1.800000 | |
| 9494 | |
| 9495 > <set> | |
| 9496 0 | |
| 9497 | |
| 9498 $$$$ | |
| 9499 5-10n | |
| 9500 Cerius2 12180216023D 1 1.00000 | |
| 9501 Structure written by MMmdl. | |
| 9502 62 64 0 0 0 0 0 0 0 0999 V2000 | |
| 9503 -5.6336 -0.8522 -3.1576 N 0 0 0 0 0 0 | |
| 9504 -6.1540 -1.4162 -2.0710 C 0 0 0 0 0 0 | |
| 9505 -5.6036 -1.3559 -0.8589 N 0 0 0 0 0 0 | |
| 9506 -4.4483 -0.6595 -0.7179 C 0 0 0 0 0 0 | |
| 9507 -3.8218 -0.0295 -1.7938 C 0 0 0 0 0 0 | |
| 9508 -4.4722 -0.1874 -3.0204 C 0 0 0 0 0 0 | |
| 9509 -2.5757 0.7454 -1.6633 C 0 0 0 0 0 0 | |
| 9510 -1.3288 0.1036 -1.5601 C 0 0 0 0 0 0 | |
| 9511 -0.1266 0.8276 -1.4727 C 0 0 0 0 0 0 | |
| 9512 -0.1844 2.2311 -1.5178 C 0 0 0 0 0 0 | |
| 9513 -1.4164 2.8858 -1.6044 C 0 0 0 0 0 0 | |
| 9514 -2.6004 2.1478 -1.6728 C 0 0 0 0 0 0 | |
| 9515 -7.3237 -2.0986 -2.2007 N 0 0 0 0 0 0 | |
| 9516 -3.9924 0.3879 -4.1829 N 0 0 0 0 0 0 | |
| 9517 1.2464 3.2054 -1.4984 Cl 0 0 0 0 0 0 | |
| 9518 -4.7309 -1.2056 1.7666 C 0 0 0 0 0 0 | |
| 9519 -3.8523 -0.6051 0.6745 C 0 0 0 0 0 0 | |
| 9520 1.0787 0.0970 -1.4057 N 0 0 0 0 0 0 | |
| 9521 1.6298 0.2599 -0.3010 N 0 0 0 0 0 0 | |
| 9522 2.7711 -0.4732 -0.1316 N 0 0 0 0 0 0 | |
| 9523 3.1633 -1.5950 -0.9938 C 0 0 0 0 0 0 | |
| 9524 5.1680 1.3266 2.0852 O 0 0 0 0 0 0 | |
| 9525 5.9868 2.4141 2.0502 C 0 0 0 0 0 0 | |
| 9526 4.5056 -1.3945 -1.6707 C 0 0 0 0 0 0 | |
| 9527 5.6211 -2.2243 -1.4217 C 0 0 0 0 0 0 | |
| 9528 6.8246 -1.9804 -2.1056 C 0 0 0 0 0 0 | |
| 9529 6.9309 -0.9338 -3.0213 C 0 0 0 0 0 0 | |
| 9530 5.8351 -0.1147 -3.2687 C 0 0 0 0 0 0 | |
| 9531 4.6326 -0.3442 -2.6009 C 0 0 0 0 0 0 | |
| 9532 3.5666 -0.1533 1.0526 C 0 0 0 0 0 0 | |
| 9533 4.5092 1.0314 0.8410 C 0 0 0 0 0 0 | |
| 9534 6.1894 3.1186 1.0683 O 0 0 0 0 0 0 | |
| 9535 6.6177 2.6236 3.3922 C 0 0 0 0 0 0 | |
| 9536 5.5616 -3.3819 -0.4619 C 0 0 0 0 0 0 | |
| 9537 -1.2806 -0.9855 -1.5578 H 0 0 0 0 0 0 | |
| 9538 -1.4656 3.9723 -1.6361 H 0 0 0 0 0 0 | |
| 9539 -3.5485 2.6800 -1.7557 H 0 0 0 0 0 0 | |
| 9540 -7.7387 -2.5316 -1.3895 H 0 0 0 0 0 0 | |
| 9541 -7.7709 -2.1642 -3.1034 H 0 0 0 0 0 0 | |
| 9542 -2.9876 0.4436 -4.3150 H 0 0 0 0 0 0 | |
| 9543 -4.5302 0.1943 -5.0224 H 0 0 0 0 0 0 | |
| 9544 -4.2300 -1.1301 2.7371 H 0 0 0 0 0 0 | |
| 9545 -4.9343 -2.2644 1.5763 H 0 0 0 0 0 0 | |
| 9546 -5.6897 -0.6794 1.8387 H 0 0 0 0 0 0 | |
| 9547 -3.6524 0.4394 0.9397 H 0 0 0 0 0 0 | |
| 9548 -2.8984 -1.1440 0.6656 H 0 0 0 0 0 0 | |
| 9549 2.4133 -1.7827 -1.7699 H 0 0 0 0 0 0 | |
| 9550 3.1519 -2.4870 -0.3592 H 0 0 0 0 0 0 | |
| 9551 7.6953 -2.6136 -1.9327 H 0 0 0 0 0 0 | |
| 9552 7.8703 -0.7601 -3.5436 H 0 0 0 0 0 0 | |
| 9553 5.9129 0.7025 -3.9828 H 0 0 0 0 0 0 | |
| 9554 3.7809 0.3053 -2.8049 H 0 0 0 0 0 0 | |
| 9555 4.1290 -1.0390 1.3674 H 0 0 0 0 0 0 | |
| 9556 2.8772 0.0643 1.8786 H 0 0 0 0 0 0 | |
| 9557 5.2668 0.7894 0.0887 H 0 0 0 0 0 0 | |
| 9558 3.9430 1.9095 0.5081 H 0 0 0 0 0 0 | |
| 9559 7.2074 3.5447 3.3752 H 0 0 0 0 0 0 | |
| 9560 7.2785 1.7844 3.6224 H 0 0 0 0 0 0 | |
| 9561 5.8424 2.7231 4.1566 H 0 0 0 0 0 0 | |
| 9562 4.8587 -4.1374 -0.8276 H 0 0 0 0 0 0 | |
| 9563 5.2545 -3.0405 0.5312 H 0 0 0 0 0 0 | |
| 9564 6.5390 -3.8642 -0.3471 H 0 0 0 0 0 0 | |
| 9565 1 2 2 0 0 0 | |
| 9566 1 6 1 0 0 0 | |
| 9567 2 3 1 0 0 0 | |
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| 9569 3 4 2 0 0 0 | |
| 9570 4 5 1 0 0 0 | |
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| 9625 33 59 1 0 0 0 | |
| 9626 34 60 1 0 0 0 | |
| 9627 34 61 1 0 0 0 | |
| 9628 34 62 1 0 0 0 | |
| 9629 M END | |
| 9630 > <Name> | |
| 9631 5-10n | |
| 9632 | |
| 9633 > <Family> | |
| 9634 A | |
| 9635 | |
| 9636 > <PC_uM> | |
| 9637 11.080000 | |
| 9638 | |
| 9639 > <TG_uM> | |
| 9640 0.830000 | |
| 9641 | |
| 9642 > <RL_uM> | |
| 9643 11.230000 | |
| 9644 | |
| 9645 > <set> | |
| 9646 0 | |
| 9647 | |
| 9648 $$$$ | |
| 9649 5-10o | |
| 9650 Cerius2 12180216023D 1 1.00000 | |
| 9651 Structure written by MMmdl. | |
| 9652 62 64 0 0 0 0 0 0 0 0999 V2000 | |
| 9653 -5.5028 -0.6479 -3.1645 N 0 0 0 0 0 0 | |
| 9654 -6.0020 -1.2674 -2.0980 C 0 0 0 0 0 0 | |
| 9655 -5.4261 -1.2773 -0.8972 N 0 0 0 0 0 0 | |
| 9656 -4.2678 -0.5892 -0.7433 C 0 0 0 0 0 0 | |
| 9657 -3.6672 0.1057 -1.7932 C 0 0 0 0 0 0 | |
| 9658 -4.3410 0.0135 -3.0138 C 0 0 0 0 0 0 | |
| 9659 -2.4366 0.8983 -1.6348 C 0 0 0 0 0 0 | |
| 9660 -1.1713 0.2878 -1.5775 C 0 0 0 0 0 0 | |
| 9661 0.0079 1.0437 -1.4519 C 0 0 0 0 0 0 | |
| 9662 -0.0945 2.4456 -1.4257 C 0 0 0 0 0 0 | |
| 9663 -1.3449 3.0662 -1.4598 C 0 0 0 0 0 0 | |
| 9664 -2.5053 2.2966 -1.5554 C 0 0 0 0 0 0 | |
| 9665 -7.1828 -1.9295 -2.2385 N 0 0 0 0 0 0 | |
| 9666 -3.8915 0.6583 -4.1526 N 0 0 0 0 0 0 | |
| 9667 1.3025 3.4664 -1.3795 Cl 0 0 0 0 0 0 | |
| 9668 -4.4797 -1.3190 1.7002 C 0 0 0 0 0 0 | |
| 9669 -3.6436 -0.6137 0.6375 C 0 0 0 0 0 0 | |
| 9670 1.2345 0.3463 -1.4019 N 0 0 0 0 0 0 | |
| 9671 1.7863 0.5241 -0.2987 N 0 0 0 0 0 0 | |
| 9672 2.9490 -0.1782 -0.1390 N 0 0 0 0 0 0 | |
| 9673 3.1894 -1.4707 -0.7892 C 0 0 0 0 0 0 | |
| 9674 5.0819 1.9132 2.0920 O 0 0 0 0 0 0 | |
| 9675 5.5436 3.1930 2.1610 C 0 0 0 0 0 0 | |
| 9676 4.5282 -1.5434 -1.4883 C 0 0 0 0 0 0 | |
| 9677 5.4265 -2.5823 -1.1939 C 0 0 0 0 0 0 | |
| 9678 6.6482 -2.6927 -1.8708 C 0 0 0 0 0 0 | |
| 9679 6.9817 -1.7363 -2.8366 C 0 0 0 0 0 0 | |
| 9680 6.0969 -0.7000 -3.1376 C 0 0 0 0 0 0 | |
| 9681 4.8749 -0.6067 -2.4720 C 0 0 0 0 0 0 | |
| 9682 3.7612 0.1996 1.0172 C 0 0 0 0 0 0 | |
| 9683 4.3697 1.5950 0.8831 C 0 0 0 0 0 0 | |
| 9684 5.4018 4.0438 1.2917 O 0 0 0 0 0 0 | |
| 9685 6.2357 3.4243 3.4704 C 0 0 0 0 0 0 | |
| 9686 7.6084 -3.7958 -1.5321 C 0 0 0 0 0 0 | |
| 9687 -1.0914 -0.7974 -1.6346 H 0 0 0 0 0 0 | |
| 9688 -1.4276 4.1501 -1.4239 H 0 0 0 0 0 0 | |
| 9689 -3.4709 2.8018 -1.5880 H 0 0 0 0 0 0 | |
| 9690 -7.5878 -2.3982 -1.4423 H 0 0 0 0 0 0 | |
| 9691 -7.6514 -1.9335 -3.1325 H 0 0 0 0 0 0 | |
| 9692 -2.8912 0.7182 -4.3060 H 0 0 0 0 0 0 | |
| 9693 -4.4511 0.5155 -4.9872 H 0 0 0 0 0 0 | |
| 9694 -3.9685 -1.2858 2.6673 H 0 0 0 0 0 0 | |
| 9695 -4.6428 -2.3717 1.4447 H 0 0 0 0 0 0 | |
| 9696 -5.4585 -0.8426 1.8188 H 0 0 0 0 0 0 | |
| 9697 -3.4687 0.4161 0.9705 H 0 0 0 0 0 0 | |
| 9698 -2.6741 -1.1204 0.5745 H 0 0 0 0 0 0 | |
| 9699 2.4076 -1.7023 -1.5198 H 0 0 0 0 0 0 | |
| 9700 3.1146 -2.2325 -0.0038 H 0 0 0 0 0 0 | |
| 9701 5.1691 -3.3189 -0.4327 H 0 0 0 0 0 0 | |
| 9702 7.9314 -1.7960 -3.3671 H 0 0 0 0 0 0 | |
| 9703 6.3591 0.0343 -3.8971 H 0 0 0 0 0 0 | |
| 9704 4.1901 0.2036 -2.7228 H 0 0 0 0 0 0 | |
| 9705 4.5630 -0.5323 1.1657 H 0 0 0 0 0 0 | |
| 9706 3.1270 0.1374 1.9098 H 0 0 0 0 0 0 | |
| 9707 5.0669 1.6223 0.0377 H 0 0 0 0 0 0 | |
| 9708 3.5807 2.3374 0.7164 H 0 0 0 0 0 0 | |
| 9709 6.7015 4.4140 3.4617 H 0 0 0 0 0 0 | |
| 9710 7.0207 2.6774 3.6184 H 0 0 0 0 0 0 | |
| 9711 5.5047 3.3821 4.2817 H 0 0 0 0 0 0 | |
| 9712 8.1761 -4.1011 -2.4171 H 0 0 0 0 0 0 | |
| 9713 7.0764 -4.6808 -1.1675 H 0 0 0 0 0 0 | |
| 9714 8.3073 -3.4610 -0.7600 H 0 0 0 0 0 0 | |
| 9715 1 2 2 0 0 0 | |
| 9716 1 6 1 0 0 0 | |
| 9717 2 3 1 0 0 0 | |
| 9718 2 13 1 0 0 0 | |
| 9719 3 4 2 0 0 0 | |
| 9720 4 5 1 0 0 0 | |
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| 9776 34 60 1 0 0 0 | |
| 9777 34 61 1 0 0 0 | |
| 9778 34 62 1 0 0 0 | |
| 9779 M END | |
| 9780 > <Name> | |
| 9781 5-10o | |
| 9782 | |
| 9783 > <Family> | |
| 9784 A | |
| 9785 | |
| 9786 > <PC_uM> | |
| 9787 5.290000 | |
| 9788 | |
| 9789 > <TG_uM> | |
| 9790 5.390000 | |
| 9791 | |
| 9792 > <RL_uM> | |
| 9793 5.800000 | |
| 9794 | |
| 9795 > <set> | |
| 9796 0 | |
| 9797 | |
| 9798 $$$$ | |
| 9799 5-10p | |
| 9800 Cerius2 12180216023D 1 1.00000 | |
| 9801 Structure written by MMmdl. | |
| 9802 62 64 0 0 0 0 0 0 0 0999 V2000 | |
| 9803 -6.0799 -0.7998 -3.2383 N 0 0 0 0 0 0 | |
| 9804 -6.6292 -1.3462 -2.1546 C 0 0 0 0 0 0 | |
| 9805 -6.0725 -1.3362 -0.9445 N 0 0 0 0 0 0 | |
| 9806 -4.8845 -0.6985 -0.7955 C 0 0 0 0 0 0 | |
| 9807 -4.2292 -0.0858 -1.8667 C 0 0 0 0 0 0 | |
| 9808 -4.8843 -0.1992 -3.0948 C 0 0 0 0 0 0 | |
| 9809 -2.9629 0.6531 -1.7219 C 0 0 0 0 0 0 | |
| 9810 -1.7334 -0.0164 -1.5982 C 0 0 0 0 0 0 | |
| 9811 -0.5185 0.6824 -1.4782 C 0 0 0 0 0 0 | |
| 9812 -0.5462 2.0872 -1.5227 C 0 0 0 0 0 0 | |
| 9813 -1.7601 2.7694 -1.6344 C 0 0 0 0 0 0 | |
| 9814 -2.9578 2.0568 -1.7279 C 0 0 0 0 0 0 | |
| 9815 -7.8472 -1.9399 -2.2878 N 0 0 0 0 0 0 | |
| 9816 -4.3787 0.3723 -4.2500 N 0 0 0 0 0 0 | |
| 9817 0.9020 3.0322 -1.4599 Cl 0 0 0 0 0 0 | |
| 9818 -5.1882 -1.2651 1.6856 C 0 0 0 0 0 0 | |
| 9819 -4.2982 -0.6651 0.6016 C 0 0 0 0 0 0 | |
| 9820 0.6701 -0.0748 -1.3680 N 0 0 0 0 0 0 | |
| 9821 1.1994 0.1060 -0.2544 N 0 0 0 0 0 0 | |
| 9822 2.3181 -0.6472 -0.0344 N 0 0 0 0 0 0 | |
| 9823 2.7073 -1.8000 -0.8499 C 0 0 0 0 0 0 | |
| 9824 4.6825 1.1625 2.2016 O 0 0 0 0 0 0 | |
| 9825 5.4807 2.2656 2.1834 C 0 0 0 0 0 0 | |
| 9826 4.0567 -1.6474 -1.5090 C 0 0 0 0 0 0 | |
| 9827 5.1388 -2.4439 -1.1059 C 0 0 0 0 0 0 | |
| 9828 6.3816 -2.3255 -1.7311 C 0 0 0 0 0 0 | |
| 9829 6.5693 -1.4037 -2.7662 C 0 0 0 0 0 0 | |
| 9830 5.4913 -0.6105 -3.1746 C 0 0 0 0 0 0 | |
| 9831 4.2470 -0.7259 -2.5484 C 0 0 0 0 0 0 | |
| 9832 3.0883 -0.3137 1.1610 C 0 0 0 0 0 0 | |
| 9833 4.1021 0.8086 0.9340 C 0 0 0 0 0 0 | |
| 9834 5.7267 2.9501 1.1963 O 0 0 0 0 0 0 | |
| 9835 6.0212 2.5271 3.5562 C 0 0 0 0 0 0 | |
| 9836 7.8827 -1.3217 -3.4861 C 0 0 0 0 0 0 | |
| 9837 -1.7110 -1.1051 -1.6005 H 0 0 0 0 0 0 | |
| 9838 -1.7856 3.8574 -1.6572 H 0 0 0 0 0 0 | |
| 9839 -3.8938 2.6068 -1.8215 H 0 0 0 0 0 0 | |
| 9840 -8.3080 -2.3227 -1.4756 H 0 0 0 0 0 0 | |
| 9841 -8.3275 -1.8973 -3.1745 H 0 0 0 0 0 0 | |
| 9842 -3.3730 0.4021 -4.3799 H 0 0 0 0 0 0 | |
| 9843 -4.9213 0.2285 -5.0947 H 0 0 0 0 0 0 | |
| 9844 -4.6989 -1.1845 2.6625 H 0 0 0 0 0 0 | |
| 9845 -5.3868 -2.3254 1.4951 H 0 0 0 0 0 0 | |
| 9846 -6.1487 -0.7427 1.7480 H 0 0 0 0 0 0 | |
| 9847 -4.0895 0.3763 0.8747 H 0 0 0 0 0 0 | |
| 9848 -3.3494 -1.2132 0.6000 H 0 0 0 0 0 0 | |
| 9849 1.9613 -2.0126 -1.6226 H 0 0 0 0 0 0 | |
| 9850 2.6995 -2.6747 -0.1880 H 0 0 0 0 0 0 | |
| 9851 5.0194 -3.1728 -0.3047 H 0 0 0 0 0 0 | |
| 9852 7.2009 -2.9666 -1.4099 H 0 0 0 0 0 0 | |
| 9853 5.6103 0.0998 -3.9903 H 0 0 0 0 0 0 | |
| 9854 3.4217 -0.0997 -2.8815 H 0 0 0 0 0 0 | |
| 9855 3.5875 -1.2129 1.5403 H 0 0 0 0 0 0 | |
| 9856 2.3847 -0.0122 1.9465 H 0 0 0 0 0 0 | |
| 9857 4.9025 0.4810 0.2638 H 0 0 0 0 0 0 | |
| 9858 3.6035 1.6818 0.4977 H 0 0 0 0 0 0 | |
| 9859 6.6467 3.4252 3.5377 H 0 0 0 0 0 0 | |
| 9860 6.6315 1.6798 3.8793 H 0 0 0 0 0 0 | |
| 9861 5.1947 2.6935 4.2513 H 0 0 0 0 0 0 | |
| 9862 8.0876 -0.2954 -3.8115 H 0 0 0 0 0 0 | |
| 9863 7.8649 -1.9745 -4.3649 H 0 0 0 0 0 0 | |
| 9864 8.7088 -1.6286 -2.8373 H 0 0 0 0 0 0 | |
| 9865 1 2 2 0 0 0 | |
| 9866 1 6 1 0 0 0 | |
| 9867 2 3 1 0 0 0 | |
| 9868 2 13 1 0 0 0 | |
| 9869 3 4 2 0 0 0 | |
| 9870 4 5 1 0 0 0 | |
| 9871 4 17 1 0 0 0 | |
| 9872 5 6 2 0 0 0 | |
| 9873 5 7 1 0 0 0 | |
| 9874 6 14 1 0 0 0 | |
| 9875 7 8 2 0 0 0 | |
| 9876 7 12 1 0 0 0 | |
| 9877 8 9 1 0 0 0 | |
| 9878 8 35 1 0 0 0 | |
| 9879 9 10 2 0 0 0 | |
| 9880 9 18 1 0 0 0 | |
| 9881 10 11 1 0 0 0 | |
| 9882 10 15 1 0 0 0 | |
| 9883 11 12 2 0 0 0 | |
| 9884 11 36 1 0 0 0 | |
| 9885 12 37 1 0 0 0 | |
| 9886 13 38 1 0 0 0 | |
| 9887 13 39 1 0 0 0 | |
| 9888 14 40 1 0 0 0 | |
| 9889 14 41 1 0 0 0 | |
| 9890 16 17 1 0 0 0 | |
| 9891 16 42 1 0 0 0 | |
| 9892 16 43 1 0 0 0 | |
| 9893 16 44 1 0 0 0 | |
| 9894 17 45 1 0 0 0 | |
| 9895 17 46 1 0 0 0 | |
| 9896 18 19 2 0 0 0 | |
| 9897 19 20 1 0 0 0 | |
| 9898 20 21 1 0 0 0 | |
| 9899 20 30 1 0 0 0 | |
| 9900 21 24 1 0 0 0 | |
| 9901 21 47 1 0 0 0 | |
| 9902 21 48 1 0 0 0 | |
| 9903 22 23 1 0 0 0 | |
| 9904 22 31 1 0 0 0 | |
| 9905 23 32 2 0 0 0 | |
| 9906 23 33 1 0 0 0 | |
| 9907 24 25 2 0 0 0 | |
| 9908 24 29 1 0 0 0 | |
| 9909 25 26 1 0 0 0 | |
| 9910 25 49 1 0 0 0 | |
| 9911 26 27 2 0 0 0 | |
| 9912 26 50 1 0 0 0 | |
| 9913 27 28 1 0 0 0 | |
| 9914 27 34 1 0 0 0 | |
| 9915 28 29 2 0 0 0 | |
| 9916 28 51 1 0 0 0 | |
| 9917 29 52 1 0 0 0 | |
| 9918 30 31 1 0 0 0 | |
| 9919 30 53 1 0 0 0 | |
| 9920 30 54 1 0 0 0 | |
| 9921 31 55 1 0 0 0 | |
| 9922 31 56 1 0 0 0 | |
| 9923 33 57 1 0 0 0 | |
| 9924 33 58 1 0 0 0 | |
| 9925 33 59 1 0 0 0 | |
| 9926 34 60 1 0 0 0 | |
| 9927 34 61 1 0 0 0 | |
| 9928 34 62 1 0 0 0 | |
| 9929 M END | |
| 9930 > <Name> | |
| 9931 5-10p | |
| 9932 | |
| 9933 > <Family> | |
| 9934 A | |
| 9935 | |
| 9936 > <PC_uM> | |
| 9937 1.700000 | |
| 9938 | |
| 9939 > <TG_uM> | |
| 9940 0.630000 | |
| 9941 | |
| 9942 > <RL_uM> | |
| 9943 3.850000 | |
| 9944 | |
| 9945 > <set> | |
| 9946 0 | |
| 9947 | |
| 9948 $$$$ | |
| 9949 5-10q | |
| 9950 Cerius2 12180216023D 1 1.00000 | |
| 9951 Structure written by MMmdl. | |
| 9952 62 64 0 0 0 0 0 0 0 0999 V2000 | |
| 9953 -6.0986 -0.8015 -3.2331 N 0 0 0 0 0 0 | |
| 9954 -6.6314 -1.3822 -2.1585 C 0 0 0 0 0 0 | |
| 9955 -6.0799 -1.3629 -0.9467 N 0 0 0 0 0 0 | |
| 9956 -4.9125 -0.6908 -0.7879 C 0 0 0 0 0 0 | |
| 9957 -4.2777 -0.0360 -1.8447 C 0 0 0 0 0 0 | |
| 9958 -4.9272 -0.1590 -3.0751 C 0 0 0 0 0 0 | |
| 9959 -3.0272 0.7268 -1.6866 C 0 0 0 0 0 0 | |
| 9960 -1.7867 0.0727 -1.5795 C 0 0 0 0 0 0 | |
| 9961 -0.5793 0.7857 -1.4577 C 0 0 0 0 0 0 | |
| 9962 -0.6261 2.1900 -1.4775 C 0 0 0 0 0 0 | |
| 9963 -1.8507 2.8566 -1.5675 C 0 0 0 0 0 0 | |
| 9964 -3.0398 2.1296 -1.6678 C 0 0 0 0 0 0 | |
| 9965 -7.8144 -2.0380 -2.3056 N 0 0 0 0 0 0 | |
| 9966 -4.4298 0.4309 -4.2255 N 0 0 0 0 0 0 | |
| 9967 0.8107 3.1548 -1.4232 Cl 0 0 0 0 0 0 | |
| 9968 -5.1847 -1.3520 1.6679 C 0 0 0 0 0 0 | |
| 9969 -4.3138 -0.6909 0.6043 C 0 0 0 0 0 0 | |
| 9970 0.6166 0.0380 -1.3781 N 0 0 0 0 0 0 | |
| 9971 1.1650 0.2020 -0.2723 N 0 0 0 0 0 0 | |
| 9972 2.2836 -0.5589 -0.0840 N 0 0 0 0 0 0 | |
| 9973 2.6043 -1.7500 -0.8739 C 0 0 0 0 0 0 | |
| 9974 4.6036 1.2764 2.1736 O 0 0 0 0 0 0 | |
| 9975 5.3132 2.4366 2.2054 C 0 0 0 0 0 0 | |
| 9976 3.9667 -1.6884 -1.5204 C 0 0 0 0 0 0 | |
| 9977 4.9817 -2.5715 -1.1284 C 0 0 0 0 0 0 | |
| 9978 6.2342 -2.5378 -1.7481 C 0 0 0 0 0 0 | |
| 9979 6.4981 -1.6134 -2.7690 C 0 0 0 0 0 0 | |
| 9980 5.4792 -0.7321 -3.1624 C 0 0 0 0 0 0 | |
| 9981 4.2280 -0.7665 -2.5420 C 0 0 0 0 0 0 | |
| 9982 3.0743 -0.2437 1.1028 C 0 0 0 0 0 0 | |
| 9983 3.9790 0.9730 0.9131 C 0 0 0 0 0 0 | |
| 9984 5.4626 3.2017 1.2565 O 0 0 0 0 0 0 | |
| 9985 5.8887 2.6481 3.5727 C 0 0 0 0 0 0 | |
| 9986 7.8390 -1.5786 -3.4596 C 0 0 0 0 0 0 | |
| 9987 8.2554 -0.3112 -3.7628 F 0 0 0 0 0 0 | |
| 9988 7.8414 -2.2571 -4.6472 F 0 0 0 0 0 0 | |
| 9989 8.8559 -2.1239 -2.7250 F 0 0 0 0 0 0 | |
| 9990 -1.7509 -1.0168 -1.5948 H 0 0 0 0 0 0 | |
| 9991 -1.8891 3.9438 -1.5762 H 0 0 0 0 0 0 | |
| 9992 -3.9817 2.6703 -1.7510 H 0 0 0 0 0 0 | |
| 9993 -8.2356 -2.4930 -1.5087 H 0 0 0 0 0 0 | |
| 9994 -8.2599 -2.0737 -3.2097 H 0 0 0 0 0 0 | |
| 9995 -3.4240 0.4494 -4.3553 H 0 0 0 0 0 0 | |
| 9996 -4.9733 0.2714 -5.0679 H 0 0 0 0 0 0 | |
| 9997 -4.6800 -1.3251 2.6390 H 0 0 0 0 0 0 | |
| 9998 -5.3845 -2.4009 1.4238 H 0 0 0 0 0 0 | |
| 9999 -6.1462 -0.8369 1.7680 H 0 0 0 0 0 0 | |
| 10000 -4.1257 0.3437 0.9118 H 0 0 0 0 0 0 | |
| 10001 -3.3540 -1.2187 0.5742 H 0 0 0 0 0 0 | |
| 10002 1.8586 -1.9268 -1.6564 H 0 0 0 0 0 0 | |
| 10003 2.5368 -2.6072 -0.1940 H 0 0 0 0 0 0 | |
| 10004 4.8026 -3.3002 -0.3387 H 0 0 0 0 0 0 | |
| 10005 7.0026 -3.2427 -1.4278 H 0 0 0 0 0 0 | |
| 10006 5.6582 -0.0086 -3.9594 H 0 0 0 0 0 0 | |
| 10007 3.4545 -0.0698 -2.8629 H 0 0 0 0 0 0 | |
| 10008 3.6658 -1.1182 1.4002 H 0 0 0 0 0 0 | |
| 10009 2.3805 -0.0619 1.9335 H 0 0 0 0 0 0 | |
| 10010 4.7552 0.7629 0.1695 H 0 0 0 0 0 0 | |
| 10011 3.3857 1.8309 0.5768 H 0 0 0 0 0 0 | |
| 10012 6.4426 3.5913 3.5949 H 0 0 0 0 0 0 | |
| 10013 6.5744 1.8320 3.8134 H 0 0 0 0 0 0 | |
| 10014 5.0824 2.7019 4.3092 H 0 0 0 0 0 0 | |
| 10015 1 2 2 0 0 0 | |
| 10016 1 6 1 0 0 0 | |
| 10017 2 3 1 0 0 0 | |
| 10018 2 13 1 0 0 0 | |
| 10019 3 4 2 0 0 0 | |
| 10020 4 5 1 0 0 0 | |
| 10021 4 17 1 0 0 0 | |
| 10022 5 6 2 0 0 0 | |
| 10023 5 7 1 0 0 0 | |
| 10024 6 14 1 0 0 0 | |
| 10025 7 8 2 0 0 0 | |
| 10026 7 12 1 0 0 0 | |
| 10027 8 9 1 0 0 0 | |
| 10028 8 38 1 0 0 0 | |
| 10029 9 10 2 0 0 0 | |
| 10030 9 18 1 0 0 0 | |
| 10031 10 11 1 0 0 0 | |
| 10032 10 15 1 0 0 0 | |
| 10033 11 12 2 0 0 0 | |
| 10034 11 39 1 0 0 0 | |
| 10035 12 40 1 0 0 0 | |
| 10036 13 41 1 0 0 0 | |
| 10037 13 42 1 0 0 0 | |
| 10038 14 43 1 0 0 0 | |
| 10039 14 44 1 0 0 0 | |
| 10040 16 17 1 0 0 0 | |
| 10041 16 45 1 0 0 0 | |
| 10042 16 46 1 0 0 0 | |
| 10043 16 47 1 0 0 0 | |
| 10044 17 48 1 0 0 0 | |
| 10045 17 49 1 0 0 0 | |
| 10046 18 19 2 0 0 0 | |
| 10047 19 20 1 0 0 0 | |
| 10048 20 21 1 0 0 0 | |
| 10049 20 30 1 0 0 0 | |
| 10050 21 24 1 0 0 0 | |
| 10051 21 50 1 0 0 0 | |
| 10052 21 51 1 0 0 0 | |
| 10053 22 23 1 0 0 0 | |
| 10054 22 31 1 0 0 0 | |
| 10055 23 32 2 0 0 0 | |
| 10056 23 33 1 0 0 0 | |
| 10057 24 25 2 0 0 0 | |
| 10058 24 29 1 0 0 0 | |
| 10059 25 26 1 0 0 0 | |
| 10060 25 52 1 0 0 0 | |
| 10061 26 27 2 0 0 0 | |
| 10062 26 53 1 0 0 0 | |
| 10063 27 28 1 0 0 0 | |
| 10064 27 34 1 0 0 0 | |
| 10065 28 29 2 0 0 0 | |
| 10066 28 54 1 0 0 0 | |
| 10067 29 55 1 0 0 0 | |
| 10068 30 31 1 0 0 0 | |
| 10069 30 56 1 0 0 0 | |
| 10070 30 57 1 0 0 0 | |
| 10071 31 58 1 0 0 0 | |
| 10072 31 59 1 0 0 0 | |
| 10073 33 60 1 0 0 0 | |
| 10074 33 61 1 0 0 0 | |
| 10075 33 62 1 0 0 0 | |
| 10076 34 35 1 0 0 0 | |
| 10077 34 36 1 0 0 0 | |
| 10078 34 37 1 0 0 0 | |
| 10079 M END | |
| 10080 > <Name> | |
| 10081 5-10q | |
| 10082 | |
| 10083 > <Family> | |
| 10084 A | |
| 10085 | |
| 10086 > <PC_uM> | |
| 10087 1.350000 | |
| 10088 | |
| 10089 > <TG_uM> | |
| 10090 2.540000 | |
| 10091 | |
| 10092 > <RL_uM> | |
| 10093 6.620000 | |
| 10094 | |
| 10095 > <set> | |
| 10096 0 | |
| 10097 | |
| 10098 $$$$ | |
| 10099 5-10r | |
| 10100 Cerius2 12180216023D 1 1.00000 | |
| 10101 Structure written by MMmdl. | |
| 10102 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 10103 -5.5083 -0.8215 -3.1311 N 0 0 0 0 0 0 | |
| 10104 -6.0369 -1.3646 -2.0352 C 0 0 0 0 0 0 | |
| 10105 -5.4658 -1.3306 -0.8308 N 0 0 0 0 0 0 | |
| 10106 -4.2848 -0.6736 -0.7074 C 0 0 0 0 0 0 | |
| 10107 -3.6545 -0.0612 -1.7916 C 0 0 0 0 0 0 | |
| 10108 -4.3234 -0.1991 -3.0088 C 0 0 0 0 0 0 | |
| 10109 -2.3991 0.6974 -1.6750 C 0 0 0 0 0 0 | |
| 10110 -1.1557 0.0473 -1.5931 C 0 0 0 0 0 0 | |
| 10111 0.0480 0.7666 -1.5136 C 0 0 0 0 0 0 | |
| 10112 -0.0039 2.1707 -1.5491 C 0 0 0 0 0 0 | |
| 10113 -1.2310 2.8331 -1.6171 C 0 0 0 0 0 0 | |
| 10114 -2.4173 2.1007 -1.6739 C 0 0 0 0 0 0 | |
| 10115 -7.2391 -1.9871 -2.1547 N 0 0 0 0 0 0 | |
| 10116 -3.8413 0.3660 -4.1764 N 0 0 0 0 0 0 | |
| 10117 1.4307 3.1384 -1.5300 Cl 0 0 0 0 0 0 | |
| 10118 -4.5173 -1.2479 1.7804 C 0 0 0 0 0 0 | |
| 10119 -3.6657 -0.6328 0.6758 C 0 0 0 0 0 0 | |
| 10120 1.2542 0.0370 -1.4482 N 0 0 0 0 0 0 | |
| 10121 1.7775 0.1822 -0.3272 N 0 0 0 0 0 0 | |
| 10122 2.9447 -0.5073 -0.1637 N 0 0 0 0 0 0 | |
| 10123 3.2571 -1.7349 -0.9018 C 0 0 0 0 0 0 | |
| 10124 4.9653 1.5654 2.1885 O 0 0 0 0 0 0 | |
| 10125 5.4856 2.8221 2.2694 C 0 0 0 0 0 0 | |
| 10126 4.5865 -1.6730 -1.6209 C 0 0 0 0 0 0 | |
| 10127 5.5679 -2.6516 -1.3904 C 0 0 0 0 0 0 | |
| 10128 6.7781 -2.6163 -2.1009 C 0 0 0 0 0 0 | |
| 10129 7.0193 -1.6042 -3.0373 C 0 0 0 0 0 0 | |
| 10130 6.0458 -0.6306 -3.2668 C 0 0 0 0 0 0 | |
| 10131 4.8384 -0.6666 -2.5665 C 0 0 0 0 0 0 | |
| 10132 3.7278 -0.1520 1.0189 C 0 0 0 0 0 0 | |
| 10133 4.2564 1.2834 0.9687 C 0 0 0 0 0 0 | |
| 10134 5.4055 3.6779 1.3949 O 0 0 0 0 0 0 | |
| 10135 6.1507 3.0266 3.5964 C 0 0 0 0 0 0 | |
| 10136 7.7939 -3.6522 -1.8682 N 0 3 0 0 0 0 | |
| 10137 8.8537 -3.6017 -2.5194 O 0 0 0 0 0 0 | |
| 10138 7.5489 -4.5404 -1.0285 O 0 5 0 0 0 0 | |
| 10139 -1.1119 -1.0413 -1.5942 H 0 0 0 0 0 0 | |
| 10140 -1.2725 3.9201 -1.6351 H 0 0 0 0 0 0 | |
| 10141 -3.3641 2.6365 -1.7417 H 0 0 0 0 0 0 | |
| 10142 -7.6837 -2.3867 -1.3416 H 0 0 0 0 0 0 | |
| 10143 -7.7021 -2.0036 -3.0523 H 0 0 0 0 0 0 | |
| 10144 -2.8383 0.3889 -4.3250 H 0 0 0 0 0 0 | |
| 10145 -4.4022 0.2079 -5.0070 H 0 0 0 0 0 0 | |
| 10146 -4.0044 -1.1639 2.7451 H 0 0 0 0 0 0 | |
| 10147 -4.7071 -2.3100 1.5917 H 0 0 0 0 0 0 | |
| 10148 -5.4828 -0.7375 1.8667 H 0 0 0 0 0 0 | |
| 10149 -3.4669 0.4103 0.9468 H 0 0 0 0 0 0 | |
| 10150 -2.7084 -1.1659 0.6474 H 0 0 0 0 0 0 | |
| 10151 2.4818 -1.9634 -1.6425 H 0 0 0 0 0 0 | |
| 10152 3.2395 -2.5562 -0.1756 H 0 0 0 0 0 0 | |
| 10153 5.3751 -3.4419 -0.6676 H 0 0 0 0 0 0 | |
| 10154 7.9493 -1.5600 -3.5973 H 0 0 0 0 0 0 | |
| 10155 6.2239 0.1555 -3.9996 H 0 0 0 0 0 0 | |
| 10156 4.0852 0.0955 -2.7666 H 0 0 0 0 0 0 | |
| 10157 4.5672 -0.8471 1.1315 H 0 0 0 0 0 0 | |
| 10158 3.0931 -0.2974 1.9009 H 0 0 0 0 0 0 | |
| 10159 4.9306 1.4072 0.1121 H 0 0 0 0 0 0 | |
| 10160 3.4242 1.9897 0.8696 H 0 0 0 0 0 0 | |
| 10161 6.6916 3.9777 3.5900 H 0 0 0 0 0 0 | |
| 10162 6.8716 2.2257 3.7792 H 0 0 0 0 0 0 | |
| 10163 5.3948 3.0502 4.3846 H 0 0 0 0 0 0 | |
| 10164 1 2 2 0 0 0 | |
| 10165 1 6 1 0 0 0 | |
| 10166 2 3 1 0 0 0 | |
| 10167 2 13 1 0 0 0 | |
| 10168 3 4 2 0 0 0 | |
| 10169 4 5 1 0 0 0 | |
| 10170 4 17 1 0 0 0 | |
| 10171 5 6 2 0 0 0 | |
| 10172 5 7 1 0 0 0 | |
| 10173 6 14 1 0 0 0 | |
| 10174 7 8 2 0 0 0 | |
| 10175 7 12 1 0 0 0 | |
| 10176 8 9 1 0 0 0 | |
| 10177 8 37 1 0 0 0 | |
| 10178 9 10 2 0 0 0 | |
| 10179 9 18 1 0 0 0 | |
| 10180 10 11 1 0 0 0 | |
| 10181 10 15 1 0 0 0 | |
| 10182 11 12 2 0 0 0 | |
| 10183 11 38 1 0 0 0 | |
| 10184 12 39 1 0 0 0 | |
| 10185 13 40 1 0 0 0 | |
| 10186 13 41 1 0 0 0 | |
| 10187 14 42 1 0 0 0 | |
| 10188 14 43 1 0 0 0 | |
| 10189 16 17 1 0 0 0 | |
| 10190 16 44 1 0 0 0 | |
| 10191 16 45 1 0 0 0 | |
| 10192 16 46 1 0 0 0 | |
| 10193 17 47 1 0 0 0 | |
| 10194 17 48 1 0 0 0 | |
| 10195 18 19 2 0 0 0 | |
| 10196 19 20 1 0 0 0 | |
| 10197 20 21 1 0 0 0 | |
| 10198 20 30 1 0 0 0 | |
| 10199 21 24 1 0 0 0 | |
| 10200 21 49 1 0 0 0 | |
| 10201 21 50 1 0 0 0 | |
| 10202 22 23 1 0 0 0 | |
| 10203 22 31 1 0 0 0 | |
| 10204 23 32 2 0 0 0 | |
| 10205 23 33 1 0 0 0 | |
| 10206 24 25 2 0 0 0 | |
| 10207 24 29 1 0 0 0 | |
| 10208 25 26 1 0 0 0 | |
| 10209 25 51 1 0 0 0 | |
| 10210 26 27 2 0 0 0 | |
| 10211 26 34 1 0 0 0 | |
| 10212 27 28 1 0 0 0 | |
| 10213 27 52 1 0 0 0 | |
| 10214 28 29 2 0 0 0 | |
| 10215 28 53 1 0 0 0 | |
| 10216 29 54 1 0 0 0 | |
| 10217 30 31 1 0 0 0 | |
| 10218 30 55 1 0 0 0 | |
| 10219 30 56 1 0 0 0 | |
| 10220 31 57 1 0 0 0 | |
| 10221 31 58 1 0 0 0 | |
| 10222 33 59 1 0 0 0 | |
| 10223 33 60 1 0 0 0 | |
| 10224 33 61 1 0 0 0 | |
| 10225 34 35 2 0 0 0 | |
| 10226 34 36 1 0 0 0 | |
| 10227 M CHG 2 34 1 36 -1 | |
| 10228 M END | |
| 10229 > <Name> | |
| 10230 5-10r | |
| 10231 | |
| 10232 > <Family> | |
| 10233 A | |
| 10234 | |
| 10235 > <PC_uM> | |
| 10236 1.300000 | |
| 10237 | |
| 10238 > <TG_uM> | |
| 10239 0.830000 | |
| 10240 | |
| 10241 > <RL_uM> | |
| 10242 1.610000 | |
| 10243 | |
| 10244 > <set> | |
| 10245 0 | |
| 10246 | |
| 10247 $$$$ | |
| 10248 5-10t | |
| 10249 Cerius2 12180216023D 1 1.00000 | |
| 10250 Structure written by MMmdl. | |
| 10251 65 68 0 0 0 0 0 0 0 0999 V2000 | |
| 10252 -5.6774 -0.9536 -3.0926 N 0 0 0 0 0 0 | |
| 10253 -6.2703 -1.1761 -1.9213 C 0 0 0 0 0 0 | |
| 10254 -5.7722 -0.8009 -0.7434 N 0 0 0 0 0 0 | |
| 10255 -4.5850 -0.1465 -0.7347 C 0 0 0 0 0 0 | |
| 10256 -3.8817 0.1314 -1.9066 C 0 0 0 0 0 0 | |
| 10257 -4.4909 -0.3213 -3.0786 C 0 0 0 0 0 0 | |
| 10258 -2.5916 0.8392 -1.9191 C 0 0 0 0 0 0 | |
| 10259 -1.3890 0.1431 -1.7086 C 0 0 0 0 0 0 | |
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| 10385 M END | |
| 10386 > <Name> | |
| 10387 5-10t | |
| 10388 | |
| 10389 > <Family> | |
| 10390 A | |
| 10391 | |
| 10392 > <PC_uM> | |
| 10393 0.053000 | |
| 10394 | |
| 10395 > <TG_uM> | |
| 10396 0.200000 | |
| 10397 | |
| 10398 > <RL_uM> | |
| 10399 0.280000 | |
| 10400 | |
| 10401 > <set> | |
| 10402 0 | |
| 10403 | |
| 10404 $$$$ | |
| 10405 5-10u | |
| 10406 Cerius2 12180216023D 1 1.00000 | |
| 10407 Structure written by MMmdl. | |
| 10408 65 68 0 0 0 0 0 0 0 0999 V2000 | |
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| 10542 M END | |
| 10543 > <Name> | |
| 10544 5-10u | |
| 10545 | |
| 10546 > <Family> | |
| 10547 A | |
| 10548 | |
| 10549 > <PC_uM> | |
| 10550 0.590000 | |
| 10551 | |
| 10552 > <TG_uM> | |
| 10553 1.050000 | |
| 10554 | |
| 10555 > <RL_uM> | |
| 10556 0.620000 | |
| 10557 | |
| 10558 > <set> | |
| 10559 0 | |
| 10560 | |
| 10561 $$$$ | |
| 10562 5-10v | |
| 10563 Cerius2 12180216023D 1 1.00000 | |
| 10564 Structure written by MMmdl. | |
| 10565 58 60 0 0 0 0 0 0 0 0999 V2000 | |
| 10566 -5.1006 -0.7844 -3.0193 N 0 0 0 0 0 0 | |
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| 10684 M END | |
| 10685 > <Name> | |
| 10686 5-10v | |
| 10687 | |
| 10688 > <Family> | |
| 10689 A | |
| 10690 | |
| 10691 > <PC_uM> | |
| 10692 3.460000 | |
| 10693 | |
| 10694 > <TG_uM> | |
| 10695 0.640000 | |
| 10696 | |
| 10697 > <RL_uM> | |
| 10698 6.190000 | |
| 10699 | |
| 10700 > <set> | |
| 10701 0 | |
| 10702 | |
| 10703 $$$$ | |
| 10704 5-10s | |
| 10705 Cerius2 12180216023D 1 1.00000 | |
| 10706 Structure written by MMmdl. | |
| 10707 61 63 0 0 0 0 0 0 0 0999 V2000 | |
| 10708 -6.1151 -0.7167 -3.2176 N 0 0 0 0 0 0 | |
| 10709 -6.6459 -1.3438 -2.1685 C 0 0 0 0 0 0 | |
| 10710 -6.1031 -1.3549 -0.9506 N 0 0 0 0 0 0 | |
| 10711 -4.9376 -0.6876 -0.7641 C 0 0 0 0 0 0 | |
| 10712 -4.2999 -0.0038 -1.8028 C 0 0 0 0 0 0 | |
| 10713 -4.9488 -0.0735 -3.0370 C 0 0 0 0 0 0 | |
| 10714 -3.0386 0.7295 -1.6261 C 0 0 0 0 0 0 | |
| 10715 -1.8116 0.0458 -1.5671 C 0 0 0 0 0 0 | |
| 10716 -0.5932 0.7307 -1.4436 C 0 0 0 0 0 0 | |
| 10717 -0.6132 2.1373 -1.4181 C 0 0 0 0 0 0 | |
| 10718 -1.8250 2.8311 -1.4583 C 0 0 0 0 0 0 | |
| 10719 -3.0273 2.1305 -1.5547 C 0 0 0 0 0 0 | |
| 10720 -7.8093 -2.0226 -2.3488 N 0 0 0 0 0 0 | |
| 10721 -4.4564 0.5706 -4.1600 N 0 0 0 0 0 0 | |
| 10722 0.8456 3.0687 -1.3663 Cl 0 0 0 0 0 0 | |
| 10723 -5.2296 -1.4046 1.6739 C 0 0 0 0 0 0 | |
| 10724 -4.3475 -0.7246 0.6332 C 0 0 0 0 0 0 | |
| 10725 0.5896 -0.0374 -1.3933 N 0 0 0 0 0 0 | |
| 10726 1.1347 0.0942 -0.2820 N 0 0 0 0 0 0 | |
| 10727 2.2768 -0.6373 -0.1276 N 0 0 0 0 0 0 | |
| 10728 2.6045 -1.8246 -0.9204 C 0 0 0 0 0 0 | |
| 10729 4.5040 1.3162 2.1133 O 0 0 0 0 0 0 | |
| 10730 4.9608 2.5935 2.2329 C 0 0 0 0 0 0 | |
| 10731 3.9299 -1.7130 -1.6453 C 0 0 0 0 0 0 | |
| 10732 4.9964 -2.5704 -1.3213 C 0 0 0 0 0 0 | |
| 10733 6.2151 -2.4909 -2.0059 C 0 0 0 0 0 0 | |
| 10734 6.3713 -1.5467 -3.0293 C 0 0 0 0 0 0 | |
| 10735 5.3175 -0.6834 -3.3610 C 0 0 0 0 0 0 | |
| 10736 4.1027 -0.7732 -2.6732 C 0 0 0 0 0 0 | |
| 10737 3.0924 -0.3047 1.0348 C 0 0 0 0 0 0 | |
| 10738 3.8494 1.0122 0.8675 C 0 0 0 0 0 0 | |
| 10739 4.8927 3.4553 1.3654 O 0 0 0 0 0 0 | |
| 10740 5.5731 2.7930 3.5869 C 0 0 0 0 0 0 | |
| 10741 7.6419 -1.4709 -3.7607 N 0 3 0 0 0 0 | |
| 10742 8.5712 -2.2243 -3.4150 O 0 0 0 0 0 0 | |
| 10743 7.7363 -0.6557 -4.6995 O 0 5 0 0 0 0 | |
| 10744 -1.7940 -1.0411 -1.6294 H 0 0 0 0 0 0 | |
| 10745 -1.8424 3.9192 -1.4354 H 0 0 0 0 0 0 | |
| 10746 -3.9626 2.6908 -1.6016 H 0 0 0 0 0 0 | |
| 10747 -8.2489 -2.4753 -1.5599 H 0 0 0 0 0 0 | |
| 10748 -8.2498 -2.0358 -3.2564 H 0 0 0 0 0 0 | |
| 10749 -3.4509 0.6086 -4.2939 H 0 0 0 0 0 0 | |
| 10750 -5.0045 0.4628 -5.0061 H 0 0 0 0 0 0 | |
| 10751 -4.7519 -1.3656 2.6586 H 0 0 0 0 0 0 | |
| 10752 -5.3987 -2.4581 1.4243 H 0 0 0 0 0 0 | |
| 10753 -6.2065 -0.9131 1.7511 H 0 0 0 0 0 0 | |
| 10754 -4.1545 0.3000 0.9685 H 0 0 0 0 0 0 | |
| 10755 -3.3861 -1.2524 0.6044 H 0 0 0 0 0 0 | |
| 10756 1.8182 -2.0441 -1.6510 H 0 0 0 0 0 0 | |
| 10757 2.6164 -2.6705 -0.2256 H 0 0 0 0 0 0 | |
| 10758 4.8860 -3.3168 -0.5363 H 0 0 0 0 0 0 | |
| 10759 7.0192 -3.1725 -1.7355 H 0 0 0 0 0 0 | |
| 10760 5.4202 0.0536 -4.1553 H 0 0 0 0 0 0 | |
| 10761 3.2835 -0.1081 -2.9446 H 0 0 0 0 0 0 | |
| 10762 3.7935 -1.1229 1.2416 H 0 0 0 0 0 0 | |
| 10763 2.4313 -0.2500 1.9093 H 0 0 0 0 0 0 | |
| 10764 4.6002 0.9268 0.0763 H 0 0 0 0 0 0 | |
| 10765 3.1509 1.8161 0.6069 H 0 0 0 0 0 0 | |
| 10766 5.8806 3.8363 3.7010 H 0 0 0 0 0 0 | |
| 10767 6.4517 2.1514 3.6860 H 0 0 0 0 0 0 | |
| 10768 4.8424 2.5646 4.3665 H 0 0 0 0 0 0 | |
| 10769 1 2 2 0 0 0 | |
| 10770 1 6 1 0 0 0 | |
| 10771 2 3 1 0 0 0 | |
| 10772 2 13 1 0 0 0 | |
| 10773 3 4 2 0 0 0 | |
| 10774 4 5 1 0 0 0 | |
| 10775 4 17 1 0 0 0 | |
| 10776 5 6 2 0 0 0 | |
| 10777 5 7 1 0 0 0 | |
| 10778 6 14 1 0 0 0 | |
| 10779 7 8 2 0 0 0 | |
| 10780 7 12 1 0 0 0 | |
| 10781 8 9 1 0 0 0 | |
| 10782 8 37 1 0 0 0 | |
| 10783 9 10 2 0 0 0 | |
| 10784 9 18 1 0 0 0 | |
| 10785 10 11 1 0 0 0 | |
| 10786 10 15 1 0 0 0 | |
| 10787 11 12 2 0 0 0 | |
| 10788 11 38 1 0 0 0 | |
| 10789 12 39 1 0 0 0 | |
| 10790 13 40 1 0 0 0 | |
| 10791 13 41 1 0 0 0 | |
| 10792 14 42 1 0 0 0 | |
| 10793 14 43 1 0 0 0 | |
| 10794 16 17 1 0 0 0 | |
| 10795 16 44 1 0 0 0 | |
| 10796 16 45 1 0 0 0 | |
| 10797 16 46 1 0 0 0 | |
| 10798 17 47 1 0 0 0 | |
| 10799 17 48 1 0 0 0 | |
| 10800 18 19 2 0 0 0 | |
| 10801 19 20 1 0 0 0 | |
| 10802 20 21 1 0 0 0 | |
| 10803 20 30 1 0 0 0 | |
| 10804 21 24 1 0 0 0 | |
| 10805 21 49 1 0 0 0 | |
| 10806 21 50 1 0 0 0 | |
| 10807 22 23 1 0 0 0 | |
| 10808 22 31 1 0 0 0 | |
| 10809 23 32 2 0 0 0 | |
| 10810 23 33 1 0 0 0 | |
| 10811 24 25 2 0 0 0 | |
| 10812 24 29 1 0 0 0 | |
| 10813 25 26 1 0 0 0 | |
| 10814 25 51 1 0 0 0 | |
| 10815 26 27 2 0 0 0 | |
| 10816 26 52 1 0 0 0 | |
| 10817 27 28 1 0 0 0 | |
| 10818 27 34 1 0 0 0 | |
| 10819 28 29 2 0 0 0 | |
| 10820 28 53 1 0 0 0 | |
| 10821 29 54 1 0 0 0 | |
| 10822 30 31 1 0 0 0 | |
| 10823 30 55 1 0 0 0 | |
| 10824 30 56 1 0 0 0 | |
| 10825 31 57 1 0 0 0 | |
| 10826 31 58 1 0 0 0 | |
| 10827 33 59 1 0 0 0 | |
| 10828 33 60 1 0 0 0 | |
| 10829 33 61 1 0 0 0 | |
| 10830 34 35 2 0 0 0 | |
| 10831 34 36 1 0 0 0 | |
| 10832 M CHG 2 34 1 36 -1 | |
| 10833 M END | |
| 10834 > <Name> | |
| 10835 5-10s | |
| 10836 | |
| 10837 > <Family> | |
| 10838 A | |
| 10839 | |
| 10840 > <PC_uM> | |
| 10841 1.210000 | |
| 10842 | |
| 10843 > <TG_uM> | |
| 10844 85.000000 | |
| 10845 | |
| 10846 > <RL_uM> | |
| 10847 3.330000 | |
| 10848 | |
| 10849 > <set> | |
| 10850 0 | |
| 10851 | |
| 10852 $$$$ | |
| 10853 5-12b | |
| 10854 Cerius2 12180216023D 1 1.00000 | |
| 10855 Structure written by MMmdl. | |
| 10856 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 10857 -5.7412 0.4100 -0.1835 N 0 0 0 0 0 0 | |
| 10858 -5.9964 -0.8266 -0.6085 C 0 0 0 0 0 0 | |
| 10859 -5.1405 -1.5734 -1.3051 N 0 0 0 0 0 0 | |
| 10860 -3.9322 -1.0381 -1.6061 C 0 0 0 0 0 0 | |
| 10861 -3.5648 0.2464 -1.2023 C 0 0 0 0 0 0 | |
| 10862 -4.5329 0.9289 -0.4653 C 0 0 0 0 0 0 | |
| 10863 -2.2577 0.8364 -1.5265 C 0 0 0 0 0 0 | |
| 10864 -1.1404 0.6013 -0.7069 C 0 0 0 0 0 0 | |
| 10865 0.1217 1.1393 -1.0127 C 0 0 0 0 0 0 | |
| 10866 0.2491 1.9500 -2.1505 C 0 0 0 0 0 0 | |
| 10867 -0.8523 2.1974 -2.9727 C 0 0 0 0 0 0 | |
| 10868 -2.0960 1.6424 -2.6626 C 0 0 0 0 0 0 | |
| 10869 -7.2107 -1.3644 -0.3145 N 0 0 0 0 0 0 | |
| 10870 -4.3420 2.2288 -0.0315 N 0 0 0 0 0 0 | |
| 10871 1.7639 2.6679 -2.5766 Cl 0 0 0 0 0 0 | |
| 10872 -3.5416 -3.2575 -2.8253 C 0 0 0 0 0 0 | |
| 10873 -2.9807 -1.9015 -2.4118 C 0 0 0 0 0 0 | |
| 10874 1.2134 0.8923 -0.1558 N 0 0 0 0 0 0 | |
| 10875 1.6391 -0.2657 -0.3349 N 0 0 0 0 0 0 | |
| 10876 2.7073 -0.5940 0.4546 N 0 0 0 0 0 0 | |
| 10877 3.2613 -1.9367 0.2767 C 0 0 0 0 0 0 | |
| 10878 4.8721 2.3858 1.5371 C 0 0 0 0 0 0 | |
| 10879 5.6387 1.8078 2.5909 O 0 0 0 0 0 0 | |
| 10880 4.4778 -1.9748 -0.6166 C 0 0 0 0 0 0 | |
| 10881 5.7319 -2.3299 -0.0983 C 0 0 0 0 0 0 | |
| 10882 6.8559 -2.3699 -0.9261 C 0 0 0 0 0 0 | |
| 10883 6.7388 -2.0575 -2.2792 C 0 0 0 0 0 0 | |
| 10884 5.4982 -1.7049 -2.8071 C 0 0 0 0 0 0 | |
| 10885 4.3733 -1.6646 -1.9812 C 0 0 0 0 0 0 | |
| 10886 3.3737 0.3587 1.3480 C 0 0 0 0 0 0 | |
| 10887 4.3356 1.2968 0.6178 C 0 0 0 0 0 0 | |
| 10888 -1.2437 -0.0153 0.1854 H 0 0 0 0 0 0 | |
| 10889 -0.7531 2.8231 -3.8571 H 0 0 0 0 0 0 | |
| 10890 -2.9436 1.8476 -3.3162 H 0 0 0 0 0 0 | |
| 10891 -7.4295 -2.3000 -0.6230 H 0 0 0 0 0 0 | |
| 10892 -7.8826 -0.8257 0.2113 H 0 0 0 0 0 0 | |
| 10893 -3.4111 2.5173 0.2493 H 0 0 0 0 0 0 | |
| 10894 -5.1047 2.6306 0.5040 H 0 0 0 0 0 0 | |
| 10895 -2.7970 -3.8112 -3.4062 H 0 0 0 0 0 0 | |
| 10896 -4.4372 -3.1448 -3.4457 H 0 0 0 0 0 0 | |
| 10897 -3.8044 -3.8628 -1.9513 H 0 0 0 0 0 0 | |
| 10898 -2.0732 -2.0731 -1.8212 H 0 0 0 0 0 0 | |
| 10899 -2.6968 -1.3609 -3.3223 H 0 0 0 0 0 0 | |
| 10900 2.4850 -2.5849 -0.1498 H 0 0 0 0 0 0 | |
| 10901 3.4853 -2.3418 1.2706 H 0 0 0 0 0 0 | |
| 10902 5.5221 3.0631 0.9739 H 0 0 0 0 0 0 | |
| 10903 4.0551 2.9677 1.9757 H 0 0 0 0 0 0 | |
| 10904 5.9721 2.5633 3.1216 H 0 0 0 0 0 0 | |
| 10905 5.8435 -2.5759 0.9572 H 0 0 0 0 0 0 | |
| 10906 7.8250 -2.6453 -0.5134 H 0 0 0 0 0 0 | |
| 10907 7.6157 -2.0888 -2.9234 H 0 0 0 0 0 0 | |
| 10908 5.4057 -1.4604 -3.8638 H 0 0 0 0 0 0 | |
| 10909 3.4100 -1.3852 -2.4063 H 0 0 0 0 0 0 | |
| 10910 3.9080 -0.2141 2.1151 H 0 0 0 0 0 0 | |
| 10911 2.6028 0.9293 1.8791 H 0 0 0 0 0 0 | |
| 10912 5.1749 0.7162 0.2202 H 0 0 0 0 0 0 | |
| 10913 3.8360 1.7664 -0.2359 H 0 0 0 0 0 0 | |
| 10914 1 2 2 0 0 0 | |
| 10915 1 6 1 0 0 0 | |
| 10916 2 3 1 0 0 0 | |
| 10917 2 13 1 0 0 0 | |
| 10918 3 4 2 0 0 0 | |
| 10919 4 5 1 0 0 0 | |
| 10920 4 17 1 0 0 0 | |
| 10921 5 6 2 0 0 0 | |
| 10922 5 7 1 0 0 0 | |
| 10923 6 14 1 0 0 0 | |
| 10924 7 8 2 0 0 0 | |
| 10925 7 12 1 0 0 0 | |
| 10926 8 9 1 0 0 0 | |
| 10927 8 32 1 0 0 0 | |
| 10928 9 10 2 0 0 0 | |
| 10929 9 18 1 0 0 0 | |
| 10930 10 11 1 0 0 0 | |
| 10931 10 15 1 0 0 0 | |
| 10932 11 12 2 0 0 0 | |
| 10933 11 33 1 0 0 0 | |
| 10934 12 34 1 0 0 0 | |
| 10935 13 35 1 0 0 0 | |
| 10936 13 36 1 0 0 0 | |
| 10937 14 37 1 0 0 0 | |
| 10938 14 38 1 0 0 0 | |
| 10939 16 17 1 0 0 0 | |
| 10940 16 39 1 0 0 0 | |
| 10941 16 40 1 0 0 0 | |
| 10942 16 41 1 0 0 0 | |
| 10943 17 42 1 0 0 0 | |
| 10944 17 43 1 0 0 0 | |
| 10945 18 19 2 0 0 0 | |
| 10946 19 20 1 0 0 0 | |
| 10947 20 21 1 0 0 0 | |
| 10948 20 30 1 0 0 0 | |
| 10949 21 24 1 0 0 0 | |
| 10950 21 44 1 0 0 0 | |
| 10951 21 45 1 0 0 0 | |
| 10952 22 23 1 0 0 0 | |
| 10953 22 31 1 0 0 0 | |
| 10954 22 46 1 0 0 0 | |
| 10955 22 47 1 0 0 0 | |
| 10956 23 48 1 0 0 0 | |
| 10957 24 25 2 0 0 0 | |
| 10958 24 29 1 0 0 0 | |
| 10959 25 26 1 0 0 0 | |
| 10960 25 49 1 0 0 0 | |
| 10961 26 27 2 0 0 0 | |
| 10962 26 50 1 0 0 0 | |
| 10963 27 28 1 0 0 0 | |
| 10964 27 51 1 0 0 0 | |
| 10965 28 29 2 0 0 0 | |
| 10966 28 52 1 0 0 0 | |
| 10967 29 53 1 0 0 0 | |
| 10968 30 31 1 0 0 0 | |
| 10969 30 54 1 0 0 0 | |
| 10970 30 55 1 0 0 0 | |
| 10971 31 56 1 0 0 0 | |
| 10972 31 57 1 0 0 0 | |
| 10973 M END | |
| 10974 > <Name> | |
| 10975 5-12b | |
| 10976 | |
| 10977 > <Family> | |
| 10978 A | |
| 10979 | |
| 10980 > <PC_uM> | |
| 10981 0.680000 | |
| 10982 | |
| 10983 > <TG_uM> | |
| 10984 2.010000 | |
| 10985 | |
| 10986 > <RL_uM> | |
| 10987 7.350000 | |
| 10988 | |
| 10989 > <set> | |
| 10990 1 | |
| 10991 | |
| 10992 $$$$ | |
| 10993 5-12c | |
| 10994 Cerius2 12180216023D 1 1.00000 | |
| 10995 Structure written by MMmdl. | |
| 10996 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 10997 -4.4516 0.1603 1.7355 N 0 0 0 0 0 0 | |
| 10998 -4.6633 -1.0542 2.2403 C 0 0 0 0 0 0 | |
| 10999 -3.8253 -1.6821 3.0644 N 0 0 0 0 0 0 | |
| 11000 -2.6846 -1.0408 3.4174 C 0 0 0 0 0 0 | |
| 11001 -2.3662 0.2312 2.9391 C 0 0 0 0 0 0 | |
| 11002 -3.3082 0.7838 2.0708 C 0 0 0 0 0 0 | |
| 11003 -1.1335 0.9366 3.3194 C 0 0 0 0 0 0 | |
| 11004 0.0726 0.6935 2.6401 C 0 0 0 0 0 0 | |
| 11005 1.2646 1.3429 3.0045 C 0 0 0 0 0 0 | |
| 11006 1.2299 2.2744 4.0526 C 0 0 0 0 0 0 | |
| 11007 0.0389 2.5316 4.7346 C 0 0 0 0 0 0 | |
| 11008 -1.1335 1.8649 4.3708 C 0 0 0 0 0 0 | |
| 11009 -5.8107 -1.6978 1.8950 N 0 0 0 0 0 0 | |
| 11010 -3.1634 2.0557 1.5461 N 0 0 0 0 0 0 | |
| 11011 2.6519 3.1322 4.5363 Cl 0 0 0 0 0 0 | |
| 11012 -2.2638 -3.1233 4.8493 C 0 0 0 0 0 0 | |
| 11013 -1.7542 -1.7695 4.3677 C 0 0 0 0 0 0 | |
| 11014 2.4516 1.0853 2.2898 N 0 0 0 0 0 0 | |
| 11015 2.9081 -0.0302 2.6073 N 0 0 0 0 0 0 | |
| 11016 4.0713 -0.3493 1.9683 N 0 0 0 0 0 0 | |
| 11017 4.6361 -1.6649 2.2507 C 0 0 0 0 0 0 | |
| 11018 5.6567 -1.6356 3.3868 C 0 0 0 0 0 0 | |
| 11019 6.1809 -2.9461 3.6129 O 0 0 0 0 0 0 | |
| 11020 6.1024 0.8433 -2.0352 C 0 0 0 0 0 0 | |
| 11021 6.7917 1.6834 -2.9114 C 0 0 0 0 0 0 | |
| 11022 6.3539 2.9909 -3.1152 C 0 0 0 0 0 0 | |
| 11023 5.2277 3.4606 -2.4417 C 0 0 0 0 0 0 | |
| 11024 4.5366 2.6224 -1.5651 C 0 0 0 0 0 0 | |
| 11025 4.9652 1.3041 -1.3582 C 0 0 0 0 0 0 | |
| 11026 4.7592 0.5460 1.0339 C 0 0 0 0 0 0 | |
| 11027 4.2300 0.4040 -0.3948 C 0 0 0 0 0 0 | |
| 11028 0.0953 -0.0164 1.8140 H 0 0 0 0 0 0 | |
| 11029 0.0122 3.2511 5.5499 H 0 0 0 0 0 0 | |
| 11030 -2.0533 2.0798 4.9143 H 0 0 0 0 0 0 | |
| 11031 -5.9956 -2.6187 2.2636 H 0 0 0 0 0 0 | |
| 11032 -6.4673 -1.2512 1.2725 H 0 0 0 0 0 0 | |
| 11033 -2.2317 2.3854 1.3180 H 0 0 0 0 0 0 | |
| 11034 -3.9007 2.3594 0.9185 H 0 0 0 0 0 0 | |
| 11035 -1.5380 -3.5770 5.5320 H 0 0 0 0 0 0 | |
| 11036 -2.4142 -3.8129 4.0118 H 0 0 0 0 0 0 | |
| 11037 -3.2137 -3.0231 5.3851 H 0 0 0 0 0 0 | |
| 11038 -1.5825 -1.1394 5.2483 H 0 0 0 0 0 0 | |
| 11039 -0.7910 -1.9258 3.8682 H 0 0 0 0 0 0 | |
| 11040 5.0891 -2.0618 1.3347 H 0 0 0 0 0 0 | |
| 11041 3.8193 -2.3522 2.5042 H 0 0 0 0 0 0 | |
| 11042 5.1914 -1.2833 4.3134 H 0 0 0 0 0 0 | |
| 11043 6.4900 -0.9684 3.1438 H 0 0 0 0 0 0 | |
| 11044 6.8195 -2.8490 4.3522 H 0 0 0 0 0 0 | |
| 11045 6.4602 -0.1748 -1.8844 H 0 0 0 0 0 0 | |
| 11046 7.6731 1.3171 -3.4353 H 0 0 0 0 0 0 | |
| 11047 6.8923 3.6453 -3.7985 H 0 0 0 0 0 0 | |
| 11048 4.8872 4.4828 -2.5982 H 0 0 0 0 0 0 | |
| 11049 3.6603 3.0054 -1.0431 H 0 0 0 0 0 0 | |
| 11050 5.8303 0.3114 1.0699 H 0 0 0 0 0 0 | |
| 11051 4.6689 1.5790 1.3907 H 0 0 0 0 0 0 | |
| 11052 4.3178 -0.6381 -0.7281 H 0 0 0 0 0 0 | |
| 11053 3.1570 0.6310 -0.4309 H 0 0 0 0 0 0 | |
| 11054 1 2 2 0 0 0 | |
| 11055 1 6 1 0 0 0 | |
| 11056 2 3 1 0 0 0 | |
| 11057 2 13 1 0 0 0 | |
| 11058 3 4 2 0 0 0 | |
| 11059 4 5 1 0 0 0 | |
| 11060 4 17 1 0 0 0 | |
| 11061 5 6 2 0 0 0 | |
| 11062 5 7 1 0 0 0 | |
| 11063 6 14 1 0 0 0 | |
| 11064 7 8 2 0 0 0 | |
| 11065 7 12 1 0 0 0 | |
| 11066 8 9 1 0 0 0 | |
| 11067 8 32 1 0 0 0 | |
| 11068 9 10 2 0 0 0 | |
| 11069 9 18 1 0 0 0 | |
| 11070 10 11 1 0 0 0 | |
| 11071 10 15 1 0 0 0 | |
| 11072 11 12 2 0 0 0 | |
| 11073 11 33 1 0 0 0 | |
| 11074 12 34 1 0 0 0 | |
| 11075 13 35 1 0 0 0 | |
| 11076 13 36 1 0 0 0 | |
| 11077 14 37 1 0 0 0 | |
| 11078 14 38 1 0 0 0 | |
| 11079 16 17 1 0 0 0 | |
| 11080 16 39 1 0 0 0 | |
| 11081 16 40 1 0 0 0 | |
| 11082 16 41 1 0 0 0 | |
| 11083 17 42 1 0 0 0 | |
| 11084 17 43 1 0 0 0 | |
| 11085 18 19 2 0 0 0 | |
| 11086 19 20 1 0 0 0 | |
| 11087 20 21 1 0 0 0 | |
| 11088 20 30 1 0 0 0 | |
| 11089 21 22 1 0 0 0 | |
| 11090 21 44 1 0 0 0 | |
| 11091 21 45 1 0 0 0 | |
| 11092 22 23 1 0 0 0 | |
| 11093 22 46 1 0 0 0 | |
| 11094 22 47 1 0 0 0 | |
| 11095 23 48 1 0 0 0 | |
| 11096 24 25 2 0 0 0 | |
| 11097 24 29 1 0 0 0 | |
| 11098 24 49 1 0 0 0 | |
| 11099 25 26 1 0 0 0 | |
| 11100 25 50 1 0 0 0 | |
| 11101 26 27 2 0 0 0 | |
| 11102 26 51 1 0 0 0 | |
| 11103 27 28 1 0 0 0 | |
| 11104 27 52 1 0 0 0 | |
| 11105 28 29 2 0 0 0 | |
| 11106 28 53 1 0 0 0 | |
| 11107 29 31 1 0 0 0 | |
| 11108 30 31 1 0 0 0 | |
| 11109 30 54 1 0 0 0 | |
| 11110 30 55 1 0 0 0 | |
| 11111 31 56 1 0 0 0 | |
| 11112 31 57 1 0 0 0 | |
| 11113 M END | |
| 11114 > <Name> | |
| 11115 5-12c | |
| 11116 | |
| 11117 > <Family> | |
| 11118 A | |
| 11119 | |
| 11120 > <PC_uM> | |
| 11121 0.480000 | |
| 11122 | |
| 11123 > <TG_uM> | |
| 11124 1.790000 | |
| 11125 | |
| 11126 > <RL_uM> | |
| 11127 4.670000 | |
| 11128 | |
| 11129 > <set> | |
| 11130 0 | |
| 11131 | |
| 11132 $$$$ | |
| 11133 5-12d | |
| 11134 Cerius2 12180216023D 1 1.00000 | |
| 11135 Structure written by MMmdl. | |
| 11136 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 11137 -5.2829 0.7167 -1.7685 N 0 0 0 0 0 0 | |
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| 11252 31 57 1 0 0 0 | |
| 11253 M END | |
| 11254 > <Name> | |
| 11255 5-12d | |
| 11256 | |
| 11257 > <Family> | |
| 11258 A | |
| 11259 | |
| 11260 > <PC_uM> | |
| 11261 1.090000 | |
| 11262 | |
| 11263 > <TG_uM> | |
| 11264 1.470000 | |
| 11265 | |
| 11266 > <RL_uM> | |
| 11267 6.440000 | |
| 11268 | |
| 11269 > <set> | |
| 11270 0 | |
| 11271 | |
| 11272 $$$$ | |
| 11273 5-10a | |
| 11274 Cerius2 12180216023D 1 1.00000 | |
| 11275 Structure written by MMmdl. | |
| 11276 62 64 0 0 0 0 0 0 0 0999 V2000 | |
| 11277 -5.4518 -1.0115 -3.7345 N 0 0 0 0 0 0 | |
| 11278 -5.9828 -1.4255 -2.5844 C 0 0 0 0 0 0 | |
| 11279 -5.4395 -1.2152 -1.3863 N 0 0 0 0 0 0 | |
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| 11281 -3.6229 -0.0675 -2.4790 C 0 0 0 0 0 0 | |
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| 11403 M END | |
| 11404 > <Name> | |
| 11405 5-10a | |
| 11406 | |
| 11407 > <Family> | |
| 11408 A | |
| 11409 | |
| 11410 > <PC_uM> | |
| 11411 1.300000 | |
| 11412 | |
| 11413 > <TG_uM> | |
| 11414 0.700000 | |
| 11415 | |
| 11416 > <RL_uM> | |
| 11417 3.300000 | |
| 11418 | |
| 11419 > <set> | |
| 11420 0 | |
| 11421 | |
| 11422 $$$$ | |
| 11423 5-10b | |
| 11424 Cerius2 12180216023D 1 1.00000 | |
| 11425 Structure written by MMmdl. | |
| 11426 65 67 0 0 0 0 0 0 0 0999 V2000 | |
| 11427 -4.3595 -0.4333 -4.3916 N 0 0 0 0 0 0 | |
| 11428 -4.9140 -1.5457 -3.9103 C 0 0 0 0 0 0 | |
| 11429 -4.6895 -2.0313 -2.6897 N 0 0 0 0 0 0 | |
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| 11559 M END | |
| 11560 > <Name> | |
| 11561 5-10b | |
| 11562 | |
| 11563 > <Family> | |
| 11564 A | |
| 11565 | |
| 11566 > <PC_uM> | |
| 11567 1.200000 | |
| 11568 | |
| 11569 > <TG_uM> | |
| 11570 0.660000 | |
| 11571 | |
| 11572 > <RL_uM> | |
| 11573 3.700000 | |
| 11574 | |
| 11575 > <set> | |
| 11576 0 | |
| 11577 | |
| 11578 $$$$ | |
| 11579 5-10c | |
| 11580 Cerius2 12180216023D 1 1.00000 | |
| 11581 Structure written by MMmdl. | |
| 11582 66 69 0 0 0 0 0 0 0 0999 V2000 | |
| 11583 -4.3518 -1.2025 -4.7844 N 0 0 0 0 0 0 | |
| 11584 -5.0065 -2.2620 -4.3144 C 0 0 0 0 0 0 | |
| 11585 -4.8591 -2.7529 -3.0842 N 0 0 0 0 0 0 | |
| 11586 -3.9889 -2.1280 -2.2534 C 0 0 0 0 0 0 | |
| 11587 -3.2497 -1.0132 -2.6504 C 0 0 0 0 0 0 | |
| 11588 -3.4732 -0.5983 -3.9642 C 0 0 0 0 0 0 | |
| 11589 -2.3078 -0.3208 -1.7555 C 0 0 0 0 0 0 | |
| 11590 -1.0164 -0.8357 -1.5319 C 0 0 0 0 0 0 | |
| 11591 -0.0964 -0.1933 -0.6803 C 0 0 0 0 0 0 | |
| 11592 -0.5072 0.9953 -0.0511 C 0 0 0 0 0 0 | |
| 11593 -1.7842 1.5212 -0.2610 C 0 0 0 0 0 0 | |
| 11594 -2.6767 0.8670 -1.1097 C 0 0 0 0 0 0 | |
| 11595 -5.8903 -2.8862 -5.1399 N 0 0 0 0 0 0 | |
| 11596 -2.8506 0.5188 -4.4922 N 0 0 0 0 0 0 | |
| 11597 0.5583 1.8590 1.0089 Cl 0 0 0 0 0 0 | |
| 11598 -4.7850 -3.8604 -0.5424 C 0 0 0 0 0 0 | |
| 11599 -3.8577 -2.6905 -0.8510 C 0 0 0 0 0 0 | |
| 11600 1.2077 -0.6774 -0.4212 N 0 0 0 0 0 0 | |
| 11601 1.5288 -1.6828 -1.0785 N 0 0 0 0 0 0 | |
| 11602 2.8099 -2.0986 -0.8355 N 0 0 0 0 0 0 | |
| 11603 3.2540 -3.3108 -1.5206 C 0 0 0 0 0 0 | |
| 11604 5.0790 0.6304 0.3213 O 0 0 0 0 0 0 | |
| 11605 5.4075 1.8978 -0.0317 C 0 0 0 0 0 0 | |
| 11606 4.3089 -3.0531 -2.5691 C 0 0 0 0 0 0 | |
| 11607 5.6407 -3.4378 -2.3520 C 0 0 0 0 0 0 | |
| 11608 6.6148 -3.2009 -3.3240 C 0 0 0 0 0 0 | |
| 11609 6.2697 -2.5777 -4.5219 C 0 0 0 0 0 0 | |
| 11610 4.9512 -2.1858 -4.7473 C 0 0 0 0 0 0 | |
| 11611 3.9753 -2.4217 -3.7771 C 0 0 0 0 0 0 | |
| 11612 3.7429 -1.3523 0.0123 C 0 0 0 0 0 0 | |
| 11613 4.3077 -0.0956 -0.6532 C 0 0 0 0 0 0 | |
| 11614 5.1236 2.4376 -1.0912 O 0 0 0 0 0 0 | |
| 11615 6.1622 2.5686 1.0638 C 0 0 0 0 0 0 | |
| 11616 6.5942 1.8826 2.2080 C 0 0 0 0 0 0 | |
| 11617 7.3009 2.5578 3.2059 C 0 0 0 0 0 0 | |
| 11618 7.5804 3.9167 3.0686 C 0 0 0 0 0 0 | |
| 11619 7.1544 4.6063 1.9344 C 0 0 0 0 0 0 | |
| 11620 6.4480 3.9355 0.9337 C 0 0 0 0 0 0 | |
| 11621 -0.7299 -1.7570 -2.0375 H 0 0 0 0 0 0 | |
| 11622 -2.0911 2.4420 0.2309 H 0 0 0 0 0 0 | |
| 11623 -3.6656 1.2951 -1.2672 H 0 0 0 0 0 0 | |
| 11624 -6.3991 -3.6902 -4.8062 H 0 0 0 0 0 0 | |
| 11625 -6.0193 -2.5524 -6.0834 H 0 0 0 0 0 0 | |
| 11626 -1.9022 0.7300 -4.2006 H 0 0 0 0 0 0 | |
| 11627 -3.0704 0.7362 -5.4584 H 0 0 0 0 0 0 | |
| 11628 -4.6508 -4.1801 0.4956 H 0 0 0 0 0 0 | |
| 11629 -4.5703 -4.7185 -1.1887 H 0 0 0 0 0 0 | |
| 11630 -5.8365 -3.5841 -0.6770 H 0 0 0 0 0 0 | |
| 11631 -4.0674 -1.8921 -0.1291 H 0 0 0 0 0 0 | |
| 11632 -2.8252 -3.0253 -0.6977 H 0 0 0 0 0 0 | |
| 11633 2.3886 -3.7932 -1.9926 H 0 0 0 0 0 0 | |
| 11634 3.6180 -4.0087 -0.7583 H 0 0 0 0 0 0 | |
| 11635 5.9303 -3.9272 -1.4227 H 0 0 0 0 0 0 | |
| 11636 7.6444 -3.5052 -3.1452 H 0 0 0 0 0 0 | |
| 11637 7.0283 -2.3978 -5.2820 H 0 0 0 0 0 0 | |
| 11638 4.6819 -1.6964 -5.6817 H 0 0 0 0 0 0 | |
| 11639 2.9485 -2.1103 -3.9675 H 0 0 0 0 0 0 | |
| 11640 4.5610 -2.0174 0.3133 H 0 0 0 0 0 0 | |
| 11641 3.2359 -1.0916 0.9499 H 0 0 0 0 0 0 | |
| 11642 4.9619 -0.3637 -1.4891 H 0 0 0 0 0 0 | |
| 11643 3.4957 0.5367 -1.0295 H 0 0 0 0 0 0 | |
| 11644 6.3931 0.8213 2.3396 H 0 0 0 0 0 0 | |
| 11645 7.6349 2.0218 4.0929 H 0 0 0 0 0 0 | |
| 11646 8.1312 4.4410 3.8485 H 0 0 0 0 0 0 | |
| 11647 7.3718 5.6679 1.8285 H 0 0 0 0 0 0 | |
| 11648 6.1216 4.4888 0.0552 H 0 0 0 0 0 0 | |
| 11649 1 2 2 0 0 0 | |
| 11650 1 6 1 0 0 0 | |
| 11651 2 3 1 0 0 0 | |
| 11652 2 13 1 0 0 0 | |
| 11653 3 4 2 0 0 0 | |
| 11654 4 5 1 0 0 0 | |
| 11655 4 17 1 0 0 0 | |
| 11656 5 6 2 0 0 0 | |
| 11657 5 7 1 0 0 0 | |
| 11658 6 14 1 0 0 0 | |
| 11659 7 8 2 0 0 0 | |
| 11660 7 12 1 0 0 0 | |
| 11661 8 9 1 0 0 0 | |
| 11662 8 39 1 0 0 0 | |
| 11663 9 10 2 0 0 0 | |
| 11664 9 18 1 0 0 0 | |
| 11665 10 11 1 0 0 0 | |
| 11666 10 15 1 0 0 0 | |
| 11667 11 12 2 0 0 0 | |
| 11668 11 40 1 0 0 0 | |
| 11669 12 41 1 0 0 0 | |
| 11670 13 42 1 0 0 0 | |
| 11671 13 43 1 0 0 0 | |
| 11672 14 44 1 0 0 0 | |
| 11673 14 45 1 0 0 0 | |
| 11674 16 17 1 0 0 0 | |
| 11675 16 46 1 0 0 0 | |
| 11676 16 47 1 0 0 0 | |
| 11677 16 48 1 0 0 0 | |
| 11678 17 49 1 0 0 0 | |
| 11679 17 50 1 0 0 0 | |
| 11680 18 19 2 0 0 0 | |
| 11681 19 20 1 0 0 0 | |
| 11682 20 21 1 0 0 0 | |
| 11683 20 30 1 0 0 0 | |
| 11684 21 24 1 0 0 0 | |
| 11685 21 51 1 0 0 0 | |
| 11686 21 52 1 0 0 0 | |
| 11687 22 23 1 0 0 0 | |
| 11688 22 31 1 0 0 0 | |
| 11689 23 32 2 0 0 0 | |
| 11690 23 33 1 0 0 0 | |
| 11691 24 25 2 0 0 0 | |
| 11692 24 29 1 0 0 0 | |
| 11693 25 26 1 0 0 0 | |
| 11694 25 53 1 0 0 0 | |
| 11695 26 27 2 0 0 0 | |
| 11696 26 54 1 0 0 0 | |
| 11697 27 28 1 0 0 0 | |
| 11698 27 55 1 0 0 0 | |
| 11699 28 29 2 0 0 0 | |
| 11700 28 56 1 0 0 0 | |
| 11701 29 57 1 0 0 0 | |
| 11702 30 31 1 0 0 0 | |
| 11703 30 58 1 0 0 0 | |
| 11704 30 59 1 0 0 0 | |
| 11705 31 60 1 0 0 0 | |
| 11706 31 61 1 0 0 0 | |
| 11707 33 34 2 0 0 0 | |
| 11708 33 38 1 0 0 0 | |
| 11709 34 35 1 0 0 0 | |
| 11710 34 62 1 0 0 0 | |
| 11711 35 36 2 0 0 0 | |
| 11712 35 63 1 0 0 0 | |
| 11713 36 37 1 0 0 0 | |
| 11714 36 64 1 0 0 0 | |
| 11715 37 38 2 0 0 0 | |
| 11716 37 65 1 0 0 0 | |
| 11717 38 66 1 0 0 0 | |
| 11718 M END | |
| 11719 > <Name> | |
| 11720 5-10c | |
| 11721 | |
| 11722 > <Family> | |
| 11723 A | |
| 11724 | |
| 11725 > <PC_uM> | |
| 11726 0.850000 | |
| 11727 | |
| 11728 > <TG_uM> | |
| 11729 0.220000 | |
| 11730 | |
| 11731 > <RL_uM> | |
| 11732 0.690000 | |
| 11733 | |
| 11734 > <set> | |
| 11735 0 | |
| 11736 | |
| 11737 $$$$ | |
| 11738 5-10d | |
| 11739 Cerius2 12180216023D 1 1.00000 | |
| 11740 Structure written by MMmdl. | |
| 11741 63 65 0 0 0 0 0 0 0 0999 V2000 | |
| 11742 -6.2788 -0.8274 -3.2728 N 0 0 0 0 0 0 | |
| 11743 -6.8806 -1.2355 -2.1557 C 0 0 0 0 0 0 | |
| 11744 -6.3765 -1.0777 -0.9337 N 0 0 0 0 0 0 | |
| 11745 -5.1837 -0.4444 -0.8146 C 0 0 0 0 0 0 | |
| 11746 -4.4719 0.0239 -1.9217 C 0 0 0 0 0 0 | |
| 11747 -5.0817 -0.2237 -3.1526 C 0 0 0 0 0 0 | |
| 11748 -3.1909 0.7459 -1.8066 C 0 0 0 0 0 0 | |
| 11749 -1.9842 0.0592 -1.5926 C 0 0 0 0 0 0 | |
| 11750 -0.7544 0.7357 -1.4982 C 0 0 0 0 0 0 | |
| 11751 -0.7401 2.1321 -1.6535 C 0 0 0 0 0 0 | |
| 11752 -1.9326 2.8309 -1.8542 C 0 0 0 0 0 0 | |
| 11753 -3.1466 2.1429 -1.9244 C 0 0 0 0 0 0 | |
| 11754 -8.0918 -1.8466 -2.2681 N 0 0 0 0 0 0 | |
| 11755 -4.5281 0.2063 -4.3453 N 0 0 0 0 0 0 | |
| 11756 0.7356 3.0387 -1.6294 Cl 0 0 0 0 0 0 | |
| 11757 -5.5750 -0.7387 1.7046 C 0 0 0 0 0 0 | |
| 11758 -4.6559 -0.2432 0.5923 C 0 0 0 0 0 0 | |
| 11759 0.4092 -0.0357 -1.2969 N 0 0 0 0 0 0 | |
| 11760 0.8924 0.1987 -0.1740 N 0 0 0 0 0 0 | |
| 11761 1.9924 -0.5515 0.1298 N 0 0 0 0 0 0 | |
| 11762 2.3945 -1.7556 -0.6020 C 0 0 0 0 0 0 | |
| 11763 4.2387 1.4391 2.3265 O 0 0 0 0 0 0 | |
| 11764 5.1201 2.4743 2.2534 C 0 0 0 0 0 0 | |
| 11765 3.7557 -1.6422 -1.2454 C 0 0 0 0 0 0 | |
| 11766 4.8341 -2.3999 -0.7688 C 0 0 0 0 0 0 | |
| 11767 6.0907 -2.3214 -1.3795 C 0 0 0 0 0 0 | |
| 11768 6.2884 -1.4795 -2.4739 C 0 0 0 0 0 0 | |
| 11769 5.2243 -0.7044 -2.9382 C 0 0 0 0 0 0 | |
| 11770 3.9651 -0.7874 -2.3334 C 0 0 0 0 0 0 | |
| 11771 2.7304 -0.1453 1.3232 C 0 0 0 0 0 0 | |
| 11772 3.6704 1.0324 1.0706 C 0 0 0 0 0 0 | |
| 11773 5.4568 3.0482 1.2240 O 0 0 0 0 0 0 | |
| 11774 5.6298 2.8067 3.6227 C 0 0 0 0 0 0 | |
| 11775 7.4638 -1.3211 -3.1574 O 0 0 0 0 0 0 | |
| 11776 8.4975 -2.2614 -2.8658 C 0 0 0 0 0 0 | |
| 11777 -1.9901 -1.0262 -1.4951 H 0 0 0 0 0 0 | |
| 11778 -1.9256 3.9125 -1.9663 H 0 0 0 0 0 0 | |
| 11779 -4.0629 2.7094 -2.0876 H 0 0 0 0 0 0 | |
| 11780 -8.5668 -2.1711 -1.4386 H 0 0 0 0 0 0 | |
| 11781 -8.5057 -1.9739 -3.1792 H 0 0 0 0 0 0 | |
| 11782 -3.5180 0.2123 -4.4399 H 0 0 0 0 0 0 | |
| 11783 -5.0478 -0.0235 -5.1862 H 0 0 0 0 0 0 | |
| 11784 -5.1285 -0.5278 2.6820 H 0 0 0 0 0 0 | |
| 11785 -5.7355 -1.8188 1.6326 H 0 0 0 0 0 0 | |
| 11786 -6.5503 -0.2435 1.6639 H 0 0 0 0 0 0 | |
| 11787 -4.4785 0.8268 0.7531 H 0 0 0 0 0 0 | |
| 11788 -3.6980 -0.7656 0.6872 H 0 0 0 0 0 0 | |
| 11789 1.6609 -2.0212 -1.3710 H 0 0 0 0 0 0 | |
| 11790 2.3737 -2.5837 0.1185 H 0 0 0 0 0 0 | |
| 11791 4.7042 -3.0632 0.0859 H 0 0 0 0 0 0 | |
| 11792 6.8927 -2.9298 -0.9678 H 0 0 0 0 0 0 | |
| 11793 5.3652 -0.0342 -3.7853 H 0 0 0 0 0 0 | |
| 11794 3.1479 -0.1793 -2.7183 H 0 0 0 0 0 0 | |
| 11795 3.2884 -0.9994 1.7242 H 0 0 0 0 0 0 | |
| 11796 2.0005 0.1213 2.0985 H 0 0 0 0 0 0 | |
| 11797 4.4726 0.7416 0.3832 H 0 0 0 0 0 0 | |
| 11798 3.1163 1.8727 0.6365 H 0 0 0 0 0 0 | |
| 11799 6.2616 3.6983 3.5725 H 0 0 0 0 0 0 | |
| 11800 6.2247 1.9742 4.0059 H 0 0 0 0 0 0 | |
| 11801 4.7883 3.0139 4.2895 H 0 0 0 0 0 0 | |
| 11802 9.3313 -2.0631 -3.5457 H 0 0 0 0 0 0 | |
| 11803 8.1591 -3.2876 -3.0452 H 0 0 0 0 0 0 | |
| 11804 8.8667 -2.1398 -1.8420 H 0 0 0 0 0 0 | |
| 11805 1 2 2 0 0 0 | |
| 11806 1 6 1 0 0 0 | |
| 11807 2 3 1 0 0 0 | |
| 11808 2 13 1 0 0 0 | |
| 11809 3 4 2 0 0 0 | |
| 11810 4 5 1 0 0 0 | |
| 11811 4 17 1 0 0 0 | |
| 11812 5 6 2 0 0 0 | |
| 11813 5 7 1 0 0 0 | |
| 11814 6 14 1 0 0 0 | |
| 11815 7 8 2 0 0 0 | |
| 11816 7 12 1 0 0 0 | |
| 11817 8 9 1 0 0 0 | |
| 11818 8 36 1 0 0 0 | |
| 11819 9 10 2 0 0 0 | |
| 11820 9 18 1 0 0 0 | |
| 11821 10 11 1 0 0 0 | |
| 11822 10 15 1 0 0 0 | |
| 11823 11 12 2 0 0 0 | |
| 11824 11 37 1 0 0 0 | |
| 11825 12 38 1 0 0 0 | |
| 11826 13 39 1 0 0 0 | |
| 11827 13 40 1 0 0 0 | |
| 11828 14 41 1 0 0 0 | |
| 11829 14 42 1 0 0 0 | |
| 11830 16 17 1 0 0 0 | |
| 11831 16 43 1 0 0 0 | |
| 11832 16 44 1 0 0 0 | |
| 11833 16 45 1 0 0 0 | |
| 11834 17 46 1 0 0 0 | |
| 11835 17 47 1 0 0 0 | |
| 11836 18 19 2 0 0 0 | |
| 11837 19 20 1 0 0 0 | |
| 11838 20 21 1 0 0 0 | |
| 11839 20 30 1 0 0 0 | |
| 11840 21 24 1 0 0 0 | |
| 11841 21 48 1 0 0 0 | |
| 11842 21 49 1 0 0 0 | |
| 11843 22 23 1 0 0 0 | |
| 11844 22 31 1 0 0 0 | |
| 11845 23 32 2 0 0 0 | |
| 11846 23 33 1 0 0 0 | |
| 11847 24 25 2 0 0 0 | |
| 11848 24 29 1 0 0 0 | |
| 11849 25 26 1 0 0 0 | |
| 11850 25 50 1 0 0 0 | |
| 11851 26 27 2 0 0 0 | |
| 11852 26 51 1 0 0 0 | |
| 11853 27 28 1 0 0 0 | |
| 11854 27 34 1 0 0 0 | |
| 11855 28 29 2 0 0 0 | |
| 11856 28 52 1 0 0 0 | |
| 11857 29 53 1 0 0 0 | |
| 11858 30 31 1 0 0 0 | |
| 11859 30 54 1 0 0 0 | |
| 11860 30 55 1 0 0 0 | |
| 11861 31 56 1 0 0 0 | |
| 11862 31 57 1 0 0 0 | |
| 11863 33 58 1 0 0 0 | |
| 11864 33 59 1 0 0 0 | |
| 11865 33 60 1 0 0 0 | |
| 11866 34 35 1 0 0 0 | |
| 11867 35 61 1 0 0 0 | |
| 11868 35 62 1 0 0 0 | |
| 11869 35 63 1 0 0 0 | |
| 11870 M END | |
| 11871 > <Name> | |
| 11872 5-10d | |
| 11873 | |
| 11874 > <Family> | |
| 11875 A | |
| 11876 | |
| 11877 > <PC_uM> | |
| 11878 2.100000 | |
| 11879 | |
| 11880 > <TG_uM> | |
| 11881 0.440000 | |
| 11882 | |
| 11883 > <RL_uM> | |
| 11884 2.100000 | |
| 11885 | |
| 11886 > <set> | |
| 11887 0 | |
| 11888 | |
| 11889 $$$$ | |
| 11890 1-3075 | |
| 11891 Cerius2 12180216023D 1 1.00000 | |
| 11892 Structure written by MMmdl. | |
| 11893 34 35 0 0 0 0 0 0 0 0999 V2000 | |
| 11894 -3.2241 -1.4650 0.9551 N 0 0 0 0 0 0 | |
| 11895 -3.4734 -2.1921 -0.1615 C 0 0 0 0 0 0 | |
| 11896 -2.8953 -2.0225 -1.2939 N 0 0 0 0 0 0 | |
| 11897 -1.8982 -0.9554 -1.4259 C 0 0 0 0 0 0 | |
| 11898 -1.4864 -0.3324 -0.1630 N 0 0 0 0 0 0 | |
| 11899 -2.2579 -0.6039 0.9322 C 0 0 0 0 0 0 | |
| 11900 -0.3108 0.4370 -0.1244 C 0 0 0 0 0 0 | |
| 11901 -2.0071 0.0913 2.0658 N 0 0 0 0 0 0 | |
| 11902 -4.4014 -3.1607 -0.0499 N 0 0 0 0 0 0 | |
| 11903 0.8667 -0.1011 0.4189 C 0 0 0 0 0 0 | |
| 11904 2.0477 0.6481 0.4710 C 0 0 0 0 0 0 | |
| 11905 2.0681 1.9606 -0.0125 C 0 0 0 0 0 0 | |
| 11906 0.8950 2.5128 -0.5393 C 0 0 0 0 0 0 | |
| 11907 -0.2827 1.7575 -0.5893 C 0 0 0 0 0 0 | |
| 11908 -2.5437 0.0860 -2.3565 C 0 0 0 0 0 0 | |
| 11909 -0.7111 -1.6210 -2.1473 C 0 0 0 0 0 0 | |
| 11910 3.2961 2.7985 0.0202 C 0 0 0 0 0 0 | |
| 11911 3.3807 3.9500 -0.3742 O 0 0 0 0 0 0 | |
| 11912 4.3502 2.1452 0.5441 O 0 0 0 0 0 0 | |
| 11913 -1.3053 0.8182 2.1265 H 0 0 0 0 0 0 | |
| 11914 -2.5611 -0.0707 2.8992 H 0 0 0 0 0 0 | |
| 11915 -4.6417 -3.7461 -0.8397 H 0 0 0 0 0 0 | |
| 11916 -4.8805 -3.3260 0.8262 H 0 0 0 0 0 0 | |
| 11917 0.8706 -1.1201 0.8037 H 0 0 0 0 0 0 | |
| 11918 2.9404 0.1924 0.8935 H 0 0 0 0 0 0 | |
| 11919 0.8832 3.5365 -0.9095 H 0 0 0 0 0 0 | |
| 11920 -1.1853 2.2249 -0.9777 H 0 0 0 0 0 0 | |
| 11921 -1.8196 0.8210 -2.7204 H 0 0 0 0 0 0 | |
| 11922 -3.3479 0.6273 -1.8445 H 0 0 0 0 0 0 | |
| 11923 -2.9840 -0.3918 -3.2401 H 0 0 0 0 0 0 | |
| 11924 0.0498 -0.8958 -2.4553 H 0 0 0 0 0 0 | |
| 11925 -1.0429 -2.1434 -3.0530 H 0 0 0 0 0 0 | |
| 11926 -0.2289 -2.3661 -1.5035 H 0 0 0 0 0 0 | |
| 11927 5.1076 2.7786 0.5210 H 0 0 0 0 0 0 | |
| 11928 1 2 1 0 0 0 | |
| 11929 1 6 2 0 0 0 | |
| 11930 2 3 2 0 0 0 | |
| 11931 2 9 1 0 0 0 | |
| 11932 3 4 1 0 0 0 | |
| 11933 4 5 1 0 0 0 | |
| 11934 4 15 1 0 0 0 | |
| 11935 4 16 1 0 0 0 | |
| 11936 5 6 1 0 0 0 | |
| 11937 5 7 1 0 0 0 | |
| 11938 6 8 1 0 0 0 | |
| 11939 7 10 2 0 0 0 | |
| 11940 7 14 1 0 0 0 | |
| 11941 8 20 1 0 0 0 | |
| 11942 8 21 1 0 0 0 | |
| 11943 9 22 1 0 0 0 | |
| 11944 9 23 1 0 0 0 | |
| 11945 10 11 1 0 0 0 | |
| 11946 10 24 1 0 0 0 | |
| 11947 11 12 2 0 0 0 | |
| 11948 11 25 1 0 0 0 | |
| 11949 12 13 1 0 0 0 | |
| 11950 12 17 1 0 0 0 | |
| 11951 13 14 2 0 0 0 | |
| 11952 13 26 1 0 0 0 | |
| 11953 14 27 1 0 0 0 | |
| 11954 15 28 1 0 0 0 | |
| 11955 15 29 1 0 0 0 | |
| 11956 15 30 1 0 0 0 | |
| 11957 16 31 1 0 0 0 | |
| 11958 16 32 1 0 0 0 | |
| 11959 16 33 1 0 0 0 | |
| 11960 17 18 2 0 0 0 | |
| 11961 17 19 1 0 0 0 | |
| 11962 19 34 1 0 0 0 | |
| 11963 M END | |
| 11964 > <Name> | |
| 11965 1-3075 | |
| 11966 | |
| 11967 > <Family> | |
| 11968 B | |
| 11969 | |
| 11970 > <PC_uM> | |
| 11971 >52 | |
| 11972 | |
| 11973 > <TG_uM> | |
| 11974 >52 | |
| 11975 | |
| 11976 > <RL_uM> | |
| 11977 >52 | |
| 11978 | |
| 11979 > <set> | |
| 11980 2 | |
| 11981 | |
| 11982 $$$$ | |
| 11983 1-3077 | |
| 11984 Cerius2 12180216023D 1 1.00000 | |
| 11985 Structure written by MMmdl. | |
| 11986 31 32 0 0 0 0 0 0 0 0999 V2000 | |
| 11987 -2.3962 -1.4330 0.9255 N 0 0 0 0 0 0 | |
| 11988 -2.5738 -2.1838 -0.1895 C 0 0 0 0 0 0 | |
| 11989 -1.9926 -1.9773 -1.3146 N 0 0 0 0 0 0 | |
| 11990 -1.0798 -0.8355 -1.4358 C 0 0 0 0 0 0 | |
| 11991 -0.6899 -0.2226 -0.1599 N 0 0 0 0 0 0 | |
| 11992 -1.4734 -0.5253 0.9195 C 0 0 0 0 0 0 | |
| 11993 0.4928 0.5338 -0.0825 C 0 0 0 0 0 0 | |
| 11994 -1.2847 0.1938 2.0501 N 0 0 0 0 0 0 | |
| 11995 -3.4283 -3.2185 -0.0848 N 0 0 0 0 0 0 | |
| 11996 1.6249 0.0046 0.5598 C 0 0 0 0 0 0 | |
| 11997 2.8147 0.7362 0.6469 C 0 0 0 0 0 0 | |
| 11998 2.8844 2.0197 0.0986 C 0 0 0 0 0 0 | |
| 11999 1.7617 2.5637 -0.5271 C 0 0 0 0 0 0 | |
| 12000 0.5758 1.8267 -0.6127 C 0 0 0 0 0 0 | |
| 12001 -1.8200 0.1854 -2.3172 C 0 0 0 0 0 0 | |
| 12002 0.1341 -1.3919 -2.2044 C 0 0 0 0 0 0 | |
| 12003 4.3187 2.9816 0.1684 Cl 0 0 0 0 0 0 | |
| 12004 4.1606 -0.0036 1.4422 Cl 0 0 0 0 0 0 | |
| 12005 -0.6596 0.9881 2.1025 H 0 0 0 0 0 0 | |
| 12006 -1.8544 0.0161 2.8697 H 0 0 0 0 0 0 | |
| 12007 -3.6126 -3.8246 -0.8740 H 0 0 0 0 0 0 | |
| 12008 -3.9065 -3.4141 0.7854 H 0 0 0 0 0 0 | |
| 12009 1.5750 -0.9947 0.9886 H 0 0 0 0 0 0 | |
| 12010 1.7947 3.5667 -0.9475 H 0 0 0 0 0 0 | |
| 12011 -0.2905 2.2918 -1.0777 H 0 0 0 0 0 0 | |
| 12012 -1.1590 0.9794 -2.6756 H 0 0 0 0 0 0 | |
| 12013 -2.6458 0.6544 -1.7698 H 0 0 0 0 0 0 | |
| 12014 -2.2494 -0.2961 -3.2043 H 0 0 0 0 0 0 | |
| 12015 0.8352 -0.6059 -2.5047 H 0 0 0 0 0 0 | |
| 12016 -0.1820 -1.9070 -3.1199 H 0 0 0 0 0 0 | |
| 12017 0.6821 -2.1220 -1.5970 H 0 0 0 0 0 0 | |
| 12018 1 2 1 0 0 0 | |
| 12019 1 6 2 0 0 0 | |
| 12020 2 3 2 0 0 0 | |
| 12021 2 9 1 0 0 0 | |
| 12022 3 4 1 0 0 0 | |
| 12023 4 5 1 0 0 0 | |
| 12024 4 15 1 0 0 0 | |
| 12025 4 16 1 0 0 0 | |
| 12026 5 6 1 0 0 0 | |
| 12027 5 7 1 0 0 0 | |
| 12028 6 8 1 0 0 0 | |
| 12029 7 10 2 0 0 0 | |
| 12030 7 14 1 0 0 0 | |
| 12031 8 19 1 0 0 0 | |
| 12032 8 20 1 0 0 0 | |
| 12033 9 21 1 0 0 0 | |
| 12034 9 22 1 0 0 0 | |
| 12035 10 11 1 0 0 0 | |
| 12036 10 23 1 0 0 0 | |
| 12037 11 12 2 0 0 0 | |
| 12038 11 18 1 0 0 0 | |
| 12039 12 13 1 0 0 0 | |
| 12040 12 17 1 0 0 0 | |
| 12041 13 14 2 0 0 0 | |
| 12042 13 24 1 0 0 0 | |
| 12043 14 25 1 0 0 0 | |
| 12044 15 26 1 0 0 0 | |
| 12045 15 27 1 0 0 0 | |
| 12046 15 28 1 0 0 0 | |
| 12047 16 29 1 0 0 0 | |
| 12048 16 30 1 0 0 0 | |
| 12049 16 31 1 0 0 0 | |
| 12050 M END | |
| 12051 > <Name> | |
| 12052 1-3077 | |
| 12053 | |
| 12054 > <Family> | |
| 12055 B | |
| 12056 | |
| 12057 > <PC_uM> | |
| 12058 0.154000 | |
| 12059 | |
| 12060 > <TG_uM> | |
| 12061 0.002200 | |
| 12062 | |
| 12063 > <RL_uM> | |
| 12064 0.029000 | |
| 12065 | |
| 12066 > <set> | |
| 12067 2 | |
| 12068 | |
| 12069 $$$$ | |
| 12070 1-5205 | |
| 12071 Cerius2 12180216023D 1 1.00000 | |
| 12072 Structure written by MMmdl. | |
| 12073 37 38 0 0 0 0 0 0 0 0999 V2000 | |
| 12074 -2.1661 -1.4374 0.9164 N 0 0 0 0 0 0 | |
| 12075 -2.5200 -2.0054 -0.2608 C 0 0 0 0 0 0 | |
| 12076 -1.9291 -1.8081 -1.3807 N 0 0 0 0 0 0 | |
| 12077 -0.7811 -0.8973 -1.4332 C 0 0 0 0 0 0 | |
| 12078 -0.3679 -0.3302 -0.1381 N 0 0 0 0 0 0 | |
| 12079 -1.1375 -0.6522 0.9472 C 0 0 0 0 0 0 | |
| 12080 0.7686 0.5087 -0.0683 C 0 0 0 0 0 0 | |
| 12081 -0.8031 -0.1134 2.1434 N 0 0 0 0 0 0 | |
| 12082 -3.5763 -2.8393 -0.2279 N 0 0 0 0 0 0 | |
| 12083 2.0515 -0.0300 0.2137 C 0 0 0 0 0 0 | |
| 12084 3.1822 0.8072 0.2184 C 0 0 0 0 0 0 | |
| 12085 3.0583 2.1739 0.0051 C 0 0 0 0 0 0 | |
| 12086 1.7984 2.7265 -0.1856 C 0 0 0 0 0 0 | |
| 12087 0.6473 1.9172 -0.1948 C 0 0 0 0 0 0 | |
| 12088 -1.2054 0.1994 -2.4246 C 0 0 0 0 0 0 | |
| 12089 0.3365 -1.7301 -2.0843 C 0 0 0 0 0 0 | |
| 12090 -0.6754 2.6266 -0.3370 C 0 0 0 0 0 0 | |
| 12091 2.2883 -1.4874 0.5196 C 0 0 0 0 0 0 | |
| 12092 -0.0143 0.5076 2.2712 H 0 0 0 0 0 0 | |
| 12093 -1.3474 -0.3278 2.9709 H 0 0 0 0 0 0 | |
| 12094 -3.9009 -3.3031 -1.0667 H 0 0 0 0 0 0 | |
| 12095 -4.0695 -3.0220 0.6367 H 0 0 0 0 0 0 | |
| 12096 4.1719 0.3900 0.4040 H 0 0 0 0 0 0 | |
| 12097 3.9401 2.8116 0.0149 H 0 0 0 0 0 0 | |
| 12098 1.7103 3.8054 -0.3140 H 0 0 0 0 0 0 | |
| 12099 -0.3801 0.8733 -2.6743 H 0 0 0 0 0 0 | |
| 12100 -2.0354 0.7926 -2.0260 H 0 0 0 0 0 0 | |
| 12101 -1.5573 -0.2361 -3.3683 H 0 0 0 0 0 0 | |
| 12102 1.2302 -1.1354 -2.2978 H 0 0 0 0 0 0 | |
| 12103 0.0035 -2.1582 -3.0383 H 0 0 0 0 0 0 | |
| 12104 0.6203 -2.5751 -1.4482 H 0 0 0 0 0 0 | |
| 12105 -0.8332 2.9266 -1.3772 H 0 0 0 0 0 0 | |
| 12106 -0.6892 3.5260 0.2892 H 0 0 0 0 0 0 | |
| 12107 -1.5186 2.0133 -0.0102 H 0 0 0 0 0 0 | |
| 12108 2.7332 -1.9860 -0.3467 H 0 0 0 0 0 0 | |
| 12109 1.3728 -2.0136 0.8010 H 0 0 0 0 0 0 | |
| 12110 2.9743 -1.5864 1.3685 H 0 0 0 0 0 0 | |
| 12111 1 2 1 0 0 0 | |
| 12112 1 6 2 0 0 0 | |
| 12113 2 3 2 0 0 0 | |
| 12114 2 9 1 0 0 0 | |
| 12115 3 4 1 0 0 0 | |
| 12116 4 5 1 0 0 0 | |
| 12117 4 15 1 0 0 0 | |
| 12118 4 16 1 0 0 0 | |
| 12119 5 6 1 0 0 0 | |
| 12120 5 7 1 0 0 0 | |
| 12121 6 8 1 0 0 0 | |
| 12122 7 10 2 0 0 0 | |
| 12123 7 14 1 0 0 0 | |
| 12124 8 19 1 0 0 0 | |
| 12125 8 20 1 0 0 0 | |
| 12126 9 21 1 0 0 0 | |
| 12127 9 22 1 0 0 0 | |
| 12128 10 11 1 0 0 0 | |
| 12129 10 18 1 0 0 0 | |
| 12130 11 12 2 0 0 0 | |
| 12131 11 23 1 0 0 0 | |
| 12132 12 13 1 0 0 0 | |
| 12133 12 24 1 0 0 0 | |
| 12134 13 14 2 0 0 0 | |
| 12135 13 25 1 0 0 0 | |
| 12136 14 17 1 0 0 0 | |
| 12137 15 26 1 0 0 0 | |
| 12138 15 27 1 0 0 0 | |
| 12139 15 28 1 0 0 0 | |
| 12140 16 29 1 0 0 0 | |
| 12141 16 30 1 0 0 0 | |
| 12142 16 31 1 0 0 0 | |
| 12143 17 32 1 0 0 0 | |
| 12144 17 33 1 0 0 0 | |
| 12145 17 34 1 0 0 0 | |
| 12146 18 35 1 0 0 0 | |
| 12147 18 36 1 0 0 0 | |
| 12148 18 37 1 0 0 0 | |
| 12149 M END | |
| 12150 > <Name> | |
| 12151 1-5205 | |
| 12152 | |
| 12153 > <Family> | |
| 12154 B | |
| 12155 | |
| 12156 > <PC_uM> | |
| 12157 >20 | |
| 12158 | |
| 12159 > <TG_uM> | |
| 12160 N/A | |
| 12161 | |
| 12162 > <RL_uM> | |
| 12163 >20 | |
| 12164 | |
| 12165 > <set> | |
| 12166 1 | |
| 12167 | |
| 12168 $$$$ | |
| 12169 1-96642 | |
| 12170 Cerius2 12180216023D 1 1.00000 | |
| 12171 Structure written by MMmdl. | |
| 12172 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 12173 -2.1540 -2.3338 1.1371 N 0 0 0 0 0 0 | |
| 12174 -2.6357 -2.6772 -0.0842 C 0 0 0 0 0 0 | |
| 12175 -1.9914 -2.5615 -1.1889 N 0 0 0 0 0 0 | |
| 12176 -0.6179 -2.0476 -1.1415 C 0 0 0 0 0 0 | |
| 12177 -0.2705 -1.3677 0.1110 N 0 0 0 0 0 0 | |
| 12178 -1.0374 -1.6802 1.1984 C 0 0 0 0 0 0 | |
| 12179 0.8294 -0.4815 0.1466 C 0 0 0 0 0 0 | |
| 12180 -0.5913 -1.2976 2.4168 N 0 0 0 0 0 0 | |
| 12181 -3.8863 -3.1741 -0.1165 N 0 0 0 0 0 0 | |
| 12182 2.1317 -1.0017 0.2391 C 0 0 0 0 0 0 | |
| 12183 3.2404 -0.1612 0.2750 C 0 0 0 0 0 0 | |
| 12184 3.0664 1.2186 0.2301 C 0 0 0 0 0 0 | |
| 12185 1.7835 1.7791 0.1606 C 0 0 0 0 0 0 | |
| 12186 0.6440 0.9343 0.1249 C 0 0 0 0 0 0 | |
| 12187 -0.5065 -1.1191 -2.3644 C 0 0 0 0 0 0 | |
| 12188 0.2868 -3.2748 -1.3576 C 0 0 0 0 0 0 | |
| 12189 1.6262 3.1748 0.1287 C 0 0 0 0 0 0 | |
| 12190 0.3596 3.7535 0.0653 C 0 0 0 0 0 0 | |
| 12191 -0.7674 2.9435 0.0343 C 0 0 0 0 0 0 | |
| 12192 -0.6266 1.5541 0.0645 C 0 0 0 0 0 0 | |
| 12193 0.2781 -0.7989 2.5578 H 0 0 0 0 0 0 | |
| 12194 -1.1268 -1.5139 3.2499 H 0 0 0 0 0 0 | |
| 12195 -4.3146 -3.4521 -0.9903 H 0 0 0 0 0 0 | |
| 12196 -4.4272 -3.2811 0.7321 H 0 0 0 0 0 0 | |
| 12197 2.2918 -2.0759 0.3059 H 0 0 0 0 0 0 | |
| 12198 4.2415 -0.5824 0.3450 H 0 0 0 0 0 0 | |
| 12199 3.9487 1.8579 0.2597 H 0 0 0 0 0 0 | |
| 12200 0.5141 -0.7544 -2.5214 H 0 0 0 0 0 0 | |
| 12201 -1.1676 -0.2512 -2.2639 H 0 0 0 0 0 0 | |
| 12202 -0.8058 -1.6412 -3.2817 H 0 0 0 0 0 0 | |
| 12203 1.3224 -2.9917 -1.5682 H 0 0 0 0 0 0 | |
| 12204 -0.0593 -3.8764 -2.2069 H 0 0 0 0 0 0 | |
| 12205 0.2872 -3.9270 -0.4764 H 0 0 0 0 0 0 | |
| 12206 2.4976 3.8291 0.1546 H 0 0 0 0 0 0 | |
| 12207 0.2556 4.8367 0.0419 H 0 0 0 0 0 0 | |
| 12208 -1.7596 3.3887 -0.0132 H 0 0 0 0 0 0 | |
| 12209 -1.5326 0.9499 0.0395 H 0 0 0 0 0 0 | |
| 12210 1 2 1 0 0 0 | |
| 12211 1 6 2 0 0 0 | |
| 12212 2 3 2 0 0 0 | |
| 12213 2 9 1 0 0 0 | |
| 12214 3 4 1 0 0 0 | |
| 12215 4 5 1 0 0 0 | |
| 12216 4 15 1 0 0 0 | |
| 12217 4 16 1 0 0 0 | |
| 12218 5 6 1 0 0 0 | |
| 12219 5 7 1 0 0 0 | |
| 12220 6 8 1 0 0 0 | |
| 12221 7 10 2 0 0 0 | |
| 12222 7 14 1 0 0 0 | |
| 12223 8 21 1 0 0 0 | |
| 12224 8 22 1 0 0 0 | |
| 12225 9 23 1 0 0 0 | |
| 12226 9 24 1 0 0 0 | |
| 12227 10 11 1 0 0 0 | |
| 12228 10 25 1 0 0 0 | |
| 12229 11 12 2 0 0 0 | |
| 12230 11 26 1 0 0 0 | |
| 12231 12 13 1 0 0 0 | |
| 12232 12 27 1 0 0 0 | |
| 12233 13 14 2 0 0 0 | |
| 12234 13 17 1 0 0 0 | |
| 12235 14 20 1 0 0 0 | |
| 12236 15 28 1 0 0 0 | |
| 12237 15 29 1 0 0 0 | |
| 12238 15 30 1 0 0 0 | |
| 12239 16 31 1 0 0 0 | |
| 12240 16 32 1 0 0 0 | |
| 12241 16 33 1 0 0 0 | |
| 12242 17 18 2 0 0 0 | |
| 12243 17 34 1 0 0 0 | |
| 12244 18 19 1 0 0 0 | |
| 12245 18 35 1 0 0 0 | |
| 12246 19 20 2 0 0 0 | |
| 12247 19 36 1 0 0 0 | |
| 12248 20 37 1 0 0 0 | |
| 12249 M END | |
| 12250 > <Name> | |
| 12251 1-96642 | |
| 12252 | |
| 12253 > <Family> | |
| 12254 B | |
| 12255 | |
| 12256 > <PC_uM> | |
| 12257 0.720000 | |
| 12258 | |
| 12259 > <TG_uM> | |
| 12260 N/A | |
| 12261 | |
| 12262 > <RL_uM> | |
| 12263 0.160000 | |
| 12264 | |
| 12265 > <set> | |
| 12266 1 | |
| 12267 | |
| 12268 $$$$ | |
| 12269 1-104124 | |
| 12270 Cerius2 12180216023D 1 1.00000 | |
| 12271 Structure written by MMmdl. | |
| 12272 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 12273 -4.4202 -2.3345 0.3146 N 0 0 0 0 0 0 | |
| 12274 -4.9534 -3.0183 -0.7271 C 0 0 0 0 0 0 | |
| 12275 -4.5815 -2.9064 -1.9492 N 0 0 0 0 0 0 | |
| 12276 -3.5110 -1.9612 -2.2811 C 0 0 0 0 0 0 | |
| 12277 -2.8457 -1.3435 -1.1300 N 0 0 0 0 0 0 | |
| 12278 -3.4088 -1.5565 0.0964 C 0 0 0 0 0 0 | |
| 12279 -1.7055 -0.5490 -1.3454 C 0 0 0 0 0 0 | |
| 12280 -2.8773 -0.9063 1.1576 N 0 0 0 0 0 0 | |
| 12281 -5.9481 -3.8762 -0.4321 N 0 0 0 0 0 0 | |
| 12282 -0.4207 -1.1042 -1.2312 C 0 0 0 0 0 0 | |
| 12283 0.7294 -0.3277 -1.4389 C 0 0 0 0 0 0 | |
| 12284 0.5862 1.0313 -1.7413 C 0 0 0 0 0 0 | |
| 12285 -0.6820 1.6015 -1.8355 C 0 0 0 0 0 0 | |
| 12286 -1.8188 0.8169 -1.6345 C 0 0 0 0 0 0 | |
| 12287 -4.1817 -0.8920 -3.1617 C 0 0 0 0 0 0 | |
| 12288 -2.5205 -2.7764 -3.1322 C 0 0 0 0 0 0 | |
| 12289 2.1022 -0.9423 -1.3150 C 0 0 0 0 0 0 | |
| 12290 4.7781 -1.0829 1.5307 C 0 0 0 0 0 0 | |
| 12291 5.1734 0.3533 1.7993 C 0 0 0 0 0 0 | |
| 12292 4.4679 1.2029 2.6694 C 0 0 0 0 0 0 | |
| 12293 4.8789 2.5253 2.8653 C 0 0 0 0 0 0 | |
| 12294 5.9972 3.0105 2.1938 C 0 0 0 0 0 0 | |
| 12295 6.7106 2.1884 1.3279 C 0 0 0 0 0 0 | |
| 12296 6.3006 0.8683 1.1325 C 0 0 0 0 0 0 | |
| 12297 3.0660 0.6763 3.5339 Cl 0 0 0 0 0 0 | |
| 12298 6.5007 4.6391 2.4350 Cl 0 0 0 0 0 0 | |
| 12299 2.7314 -0.6601 0.0519 C 0 0 0 0 0 0 | |
| 12300 4.1200 -1.2961 0.1619 C 0 0 0 0 0 0 | |
| 12301 -2.0865 -0.2785 1.0841 H 0 0 0 0 0 0 | |
| 12302 -3.2657 -1.0358 2.0849 H 0 0 0 0 0 0 | |
| 12303 -6.3986 -4.4216 -1.1557 H 0 0 0 0 0 0 | |
| 12304 -6.2712 -3.9922 0.5199 H 0 0 0 0 0 0 | |
| 12305 -0.3184 -2.1588 -0.9775 H 0 0 0 0 0 0 | |
| 12306 1.4647 1.6562 -1.8982 H 0 0 0 0 0 0 | |
| 12307 -0.7867 2.6612 -2.0614 H 0 0 0 0 0 0 | |
| 12308 -2.7999 1.2845 -1.6957 H 0 0 0 0 0 0 | |
| 12309 -3.4509 -0.2351 -3.6441 H 0 0 0 0 0 0 | |
| 12310 -4.8620 -0.2666 -2.5715 H 0 0 0 0 0 0 | |
| 12311 -4.7752 -1.3531 -3.9606 H 0 0 0 0 0 0 | |
| 12312 -1.7526 -2.1469 -3.5940 H 0 0 0 0 0 0 | |
| 12313 -3.0371 -3.3010 -3.9453 H 0 0 0 0 0 0 | |
| 12314 -2.0164 -3.5382 -2.5257 H 0 0 0 0 0 0 | |
| 12315 2.7424 -0.5505 -2.1157 H 0 0 0 0 0 0 | |
| 12316 2.0375 -2.0248 -1.4831 H 0 0 0 0 0 0 | |
| 12317 4.1343 -1.4822 2.3210 H 0 0 0 0 0 0 | |
| 12318 5.6895 -1.6944 1.5785 H 0 0 0 0 0 0 | |
| 12319 4.3266 3.1752 3.5392 H 0 0 0 0 0 0 | |
| 12320 7.5848 2.5631 0.8002 H 0 0 0 0 0 0 | |
| 12321 6.8701 0.2371 0.4501 H 0 0 0 0 0 0 | |
| 12322 2.0834 -1.0520 0.8458 H 0 0 0 0 0 0 | |
| 12323 2.8028 0.4233 0.2033 H 0 0 0 0 0 0 | |
| 12324 4.0278 -2.3764 -0.0073 H 0 0 0 0 0 0 | |
| 12325 4.7661 -0.9079 -0.6349 H 0 0 0 0 0 0 | |
| 12326 1 2 1 0 0 0 | |
| 12327 1 6 2 0 0 0 | |
| 12328 2 3 2 0 0 0 | |
| 12329 2 9 1 0 0 0 | |
| 12330 3 4 1 0 0 0 | |
| 12331 4 5 1 0 0 0 | |
| 12332 4 15 1 0 0 0 | |
| 12333 4 16 1 0 0 0 | |
| 12334 5 6 1 0 0 0 | |
| 12335 5 7 1 0 0 0 | |
| 12336 6 8 1 0 0 0 | |
| 12337 7 10 2 0 0 0 | |
| 12338 7 14 1 0 0 0 | |
| 12339 8 29 1 0 0 0 | |
| 12340 8 30 1 0 0 0 | |
| 12341 9 31 1 0 0 0 | |
| 12342 9 32 1 0 0 0 | |
| 12343 10 11 1 0 0 0 | |
| 12344 10 33 1 0 0 0 | |
| 12345 11 12 2 0 0 0 | |
| 12346 11 17 1 0 0 0 | |
| 12347 12 13 1 0 0 0 | |
| 12348 12 34 1 0 0 0 | |
| 12349 13 14 2 0 0 0 | |
| 12350 13 35 1 0 0 0 | |
| 12351 14 36 1 0 0 0 | |
| 12352 15 37 1 0 0 0 | |
| 12353 15 38 1 0 0 0 | |
| 12354 15 39 1 0 0 0 | |
| 12355 16 40 1 0 0 0 | |
| 12356 16 41 1 0 0 0 | |
| 12357 16 42 1 0 0 0 | |
| 12358 17 27 1 0 0 0 | |
| 12359 17 43 1 0 0 0 | |
| 12360 17 44 1 0 0 0 | |
| 12361 18 19 1 0 0 0 | |
| 12362 18 28 1 0 0 0 | |
| 12363 18 45 1 0 0 0 | |
| 12364 18 46 1 0 0 0 | |
| 12365 19 20 2 0 0 0 | |
| 12366 19 24 1 0 0 0 | |
| 12367 20 21 1 0 0 0 | |
| 12368 20 25 1 0 0 0 | |
| 12369 21 22 2 0 0 0 | |
| 12370 21 47 1 0 0 0 | |
| 12371 22 23 1 0 0 0 | |
| 12372 22 26 1 0 0 0 | |
| 12373 23 24 2 0 0 0 | |
| 12374 23 48 1 0 0 0 | |
| 12375 24 49 1 0 0 0 | |
| 12376 27 28 1 0 0 0 | |
| 12377 27 50 1 0 0 0 | |
| 12378 27 51 1 0 0 0 | |
| 12379 28 52 1 0 0 0 | |
| 12380 28 53 1 0 0 0 | |
| 12381 M END | |
| 12382 > <Name> | |
| 12383 1-104124 | |
| 12384 | |
| 12385 > <Family> | |
| 12386 B | |
| 12387 | |
| 12388 > <PC_uM> | |
| 12389 0.360000 | |
| 12390 | |
| 12391 > <TG_uM> | |
| 12392 0.016000 | |
| 12393 | |
| 12394 > <RL_uM> | |
| 12395 0.018000 | |
| 12396 | |
| 12397 > <set> | |
| 12398 1 | |
| 12399 | |
| 12400 $$$$ | |
| 12401 1-104129 | |
| 12402 Cerius2 12180216023D 1 1.00000 | |
| 12403 Structure written by MMmdl. | |
| 12404 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 12405 -5.7442 -1.8368 0.9628 N 0 0 0 0 0 0 | |
| 12406 -6.7253 -1.6319 0.0506 C 0 0 0 0 0 0 | |
| 12407 -6.5695 -1.0454 -1.0789 N 0 0 0 0 0 0 | |
| 12408 -5.2361 -0.5614 -1.4501 C 0 0 0 0 0 0 | |
| 12409 -4.2192 -0.6650 -0.3988 N 0 0 0 0 0 0 | |
| 12410 -4.5664 -1.3525 0.7299 C 0 0 0 0 0 0 | |
| 12411 -2.9762 -0.0338 -0.5834 C 0 0 0 0 0 0 | |
| 12412 -3.6098 -1.5537 1.6659 N 0 0 0 0 0 0 | |
| 12413 -7.9495 -2.0870 0.3773 N 0 0 0 0 0 0 | |
| 12414 -1.9470 -0.6493 -1.3057 C 0 0 0 0 0 0 | |
| 12415 -0.7091 -0.0200 -1.4709 C 0 0 0 0 0 0 | |
| 12416 -0.4675 1.2365 -0.9032 C 0 0 0 0 0 0 | |
| 12417 -1.4870 1.8510 -0.1677 C 0 0 0 0 0 0 | |
| 12418 -2.7236 1.2187 -0.0056 C 0 0 0 0 0 0 | |
| 12419 -5.4578 0.9015 -1.8766 C 0 0 0 0 0 0 | |
| 12420 -4.8380 -1.3981 -2.6785 C 0 0 0 0 0 0 | |
| 12421 0.8717 1.9130 -1.0743 C 0 0 0 0 0 0 | |
| 12422 2.0203 1.2228 -0.3278 C 0 0 0 0 0 0 | |
| 12423 1.8839 1.3184 1.1965 C 0 0 0 0 0 0 | |
| 12424 3.0178 0.6115 1.9507 C 0 0 0 0 0 0 | |
| 12425 4.3637 1.2895 1.8138 C 0 0 0 0 0 0 | |
| 12426 5.4011 0.7993 1.0011 C 0 0 0 0 0 0 | |
| 12427 6.6218 1.4766 0.9152 C 0 0 0 0 0 0 | |
| 12428 6.8166 2.6492 1.6391 C 0 0 0 0 0 0 | |
| 12429 5.8040 3.1536 2.4482 C 0 0 0 0 0 0 | |
| 12430 4.5855 2.4779 2.5344 C 0 0 0 0 0 0 | |
| 12431 5.2341 -0.6465 0.0676 Cl 0 0 0 0 0 0 | |
| 12432 8.3200 3.4814 1.5320 Cl 0 0 0 0 0 0 | |
| 12433 -2.6558 -1.2318 1.5605 H 0 0 0 0 0 0 | |
| 12434 -3.8235 -2.0620 2.5164 H 0 0 0 0 0 0 | |
| 12435 -8.7336 -1.9733 -0.2523 H 0 0 0 0 0 0 | |
| 12436 -8.1127 -2.5579 1.2581 H 0 0 0 0 0 0 | |
| 12437 -2.0939 -1.6374 -1.7376 H 0 0 0 0 0 0 | |
| 12438 0.0686 -0.5244 -2.0431 H 0 0 0 0 0 0 | |
| 12439 -1.3268 2.8251 0.2923 H 0 0 0 0 0 0 | |
| 12440 -3.4977 1.7134 0.5791 H 0 0 0 0 0 0 | |
| 12441 -4.5670 1.3400 -2.3389 H 0 0 0 0 0 0 | |
| 12442 -5.7347 1.5228 -1.0167 H 0 0 0 0 0 0 | |
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| 12513 M END | |
| 12514 > <Name> | |
| 12515 1-104129 | |
| 12516 | |
| 12517 > <Family> | |
| 12518 B | |
| 12519 | |
| 12520 > <PC_uM> | |
| 12521 2.230000 | |
| 12522 | |
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| 12524 0.034000 | |
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| 12526 > <RL_uM> | |
| 12527 0.043000 | |
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| 12529 > <set> | |
| 12530 0 | |
| 12531 | |
| 12532 $$$$ | |
| 12533 1-109832 | |
| 12534 Cerius2 12180216023D 1 1.00000 | |
| 12535 Structure written by MMmdl. | |
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| 12647 M END | |
| 12648 > <Name> | |
| 12649 1-109832 | |
| 12650 | |
| 12651 > <Family> | |
| 12652 B | |
| 12653 | |
| 12654 > <PC_uM> | |
| 12655 0.170000 | |
| 12656 | |
| 12657 > <TG_uM> | |
| 12658 0.030000 | |
| 12659 | |
| 12660 > <RL_uM> | |
| 12661 0.160000 | |
| 12662 | |
| 12663 > <set> | |
| 12664 1 | |
| 12665 | |
| 12666 $$$$ | |
| 12667 1-109834 | |
| 12668 Cerius2 12180216023D 1 1.00000 | |
| 12669 Structure written by MMmdl. | |
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| 12767 M END | |
| 12768 > <Name> | |
| 12769 1-109834 | |
| 12770 | |
| 12771 > <Family> | |
| 12772 B | |
| 12773 | |
| 12774 > <PC_uM> | |
| 12775 1.400000 | |
| 12776 | |
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| 12778 0.270000 | |
| 12779 | |
| 12780 > <RL_uM> | |
| 12781 0.250000 | |
| 12782 | |
| 12783 > <set> | |
| 12784 2 | |
| 12785 | |
| 12786 $$$$ | |
| 12787 1-112529 | |
| 12788 Cerius2 12180216023D 1 1.00000 | |
| 12789 Structure written by MMmdl. | |
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| 12895 M END | |
| 12896 > <Name> | |
| 12897 1-112529 | |
| 12898 | |
| 12899 > <Family> | |
| 12900 B | |
| 12901 | |
| 12902 > <PC_uM> | |
| 12903 0.470000 | |
| 12904 | |
| 12905 > <TG_uM> | |
| 12906 0.011000 | |
| 12907 | |
| 12908 > <RL_uM> | |
| 12909 0.041000 | |
| 12910 | |
| 12911 > <set> | |
| 12912 1 | |
| 12913 | |
| 12914 $$$$ | |
| 12915 1-113220 | |
| 12916 Cerius2 12180216023D 1 1.00000 | |
| 12917 Structure written by MMmdl. | |
| 12918 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 12919 -7.7016 -1.7202 0.5927 N 0 0 0 0 0 0 | |
| 12920 -7.6770 -2.5944 -0.4436 C 0 0 0 0 0 0 | |
| 12921 -6.8650 -2.5343 -1.4356 N 0 0 0 0 0 0 | |
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| 12924 -6.7421 -0.8565 0.6938 C 0 0 0 0 0 0 | |
| 12925 -4.5270 -0.0332 0.0527 C 0 0 0 0 0 0 | |
| 12926 -6.7584 -0.0126 1.7516 N 0 0 0 0 0 0 | |
| 12927 -8.5811 -3.5913 -0.4084 N 0 0 0 0 0 0 | |
| 12928 -3.6515 -0.5164 1.0389 C 0 0 0 0 0 0 | |
| 12929 -2.4510 0.1397 1.3287 C 0 0 0 0 0 0 | |
| 12930 -2.1016 1.3082 0.6451 C 0 0 0 0 0 0 | |
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| 12932 -4.1690 1.1394 -0.6225 C 0 0 0 0 0 0 | |
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| 12936 0.3540 1.4661 0.1246 C 0 0 0 0 0 0 | |
| 12937 1.6624 2.1806 0.4269 C 0 0 0 0 0 0 | |
| 12938 1.7371 3.1032 1.2356 O 0 0 0 0 0 0 | |
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| 12947 9.0948 2.8441 0.7893 O 0 0 0 0 0 0 | |
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| 12966 0.1435 1.5750 -0.9467 H 0 0 0 0 0 0 | |
| 12967 0.4909 0.3967 0.3283 H 0 0 0 0 0 0 | |
| 12968 2.4691 0.8900 -0.9376 H 0 0 0 0 0 0 | |
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| 13026 28 29 2 0 0 0 | |
| 13027 28 30 2 0 0 0 | |
| 13028 28 31 1 0 0 0 | |
| 13029 M END | |
| 13030 > <Name> | |
| 13031 1-113220 | |
| 13032 | |
| 13033 > <Family> | |
| 13034 B | |
| 13035 | |
| 13036 > <PC_uM> | |
| 13037 0.590000 | |
| 13038 | |
| 13039 > <TG_uM> | |
| 13040 0.030000 | |
| 13041 | |
| 13042 > <RL_uM> | |
| 13043 0.003100 | |
| 13044 | |
| 13045 > <set> | |
| 13046 2 | |
| 13047 | |
| 13048 $$$$ | |
| 13049 1-115928 | |
| 13050 Cerius2 12180216023D 1 1.00000 | |
| 13051 Structure written by MMmdl. | |
| 13052 32 33 0 0 0 0 0 0 0 0999 V2000 | |
| 13053 -2.7448 -1.4599 1.1163 N 0 0 0 0 0 0 | |
| 13054 -2.9948 -2.1629 -0.0155 C 0 0 0 0 0 0 | |
| 13055 -2.4503 -1.9392 -1.1552 N 0 0 0 0 0 0 | |
| 13056 -1.4978 -0.8305 -1.2770 C 0 0 0 0 0 0 | |
| 13057 -1.0570 -0.2530 -0.0015 N 0 0 0 0 0 0 | |
| 13058 -1.8005 -0.5747 1.1001 C 0 0 0 0 0 0 | |
| 13059 0.1286 0.5023 0.0457 C 0 0 0 0 0 0 | |
| 13060 -1.5440 0.0965 2.2469 N 0 0 0 0 0 0 | |
| 13061 -3.8847 -3.1676 0.0881 N 0 0 0 0 0 0 | |
| 13062 1.2921 -0.0495 0.6096 C 0 0 0 0 0 0 | |
| 13063 2.4831 0.6848 0.6706 C 0 0 0 0 0 0 | |
| 13064 2.5175 1.9894 0.1725 C 0 0 0 0 0 0 | |
| 13065 1.3670 2.5557 -0.3746 C 0 0 0 0 0 0 | |
| 13066 0.1820 1.8177 -0.4326 C 0 0 0 0 0 0 | |
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| 13068 -0.3204 -1.4191 -2.0775 C 0 0 0 0 0 0 | |
| 13069 3.6610 0.0995 1.2432 C 0 0 0 0 0 0 | |
| 13070 4.6170 -0.3759 1.7072 N 0 0 0 0 0 0 | |
| 13071 -0.8913 0.8683 2.3016 H 0 0 0 0 0 0 | |
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| 13074 -4.3355 -3.3764 0.9698 H 0 0 0 0 0 0 | |
| 13075 1.2647 -1.0665 0.9996 H 0 0 0 0 0 0 | |
| 13076 3.4342 2.5758 0.2137 H 0 0 0 0 0 0 | |
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| 13079 -1.5349 1.0011 -2.4942 H 0 0 0 0 0 0 | |
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| 13082 0.4028 -0.6543 -2.3802 H 0 0 0 0 0 0 | |
| 13083 -0.6724 -1.9092 -2.9935 H 0 0 0 0 0 0 | |
| 13084 0.2126 -2.1770 -1.4910 H 0 0 0 0 0 0 | |
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| 13115 16 31 1 0 0 0 | |
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| 13117 17 18 3 0 0 0 | |
| 13118 M END | |
| 13119 > <Name> | |
| 13120 1-115928 | |
| 13121 | |
| 13122 > <Family> | |
| 13123 B | |
| 13124 | |
| 13125 > <PC_uM> | |
| 13126 1.600000 | |
| 13127 | |
| 13128 > <TG_uM> | |
| 13129 0.170000 | |
| 13130 | |
| 13131 > <RL_uM> | |
| 13132 0.220000 | |
| 13133 | |
| 13134 > <set> | |
| 13135 1 | |
| 13136 | |
| 13137 $$$$ | |
| 13138 1-118213 | |
| 13139 Cerius2 12180216023D 1 1.00000 | |
| 13140 Structure written by MMmdl. | |
| 13141 52 54 0 0 0 0 0 0 0 0999 V2000 | |
| 13142 -6.9837 -1.8604 1.5730 N 0 0 0 0 0 0 | |
| 13143 -7.4941 -2.1934 0.3626 C 0 0 0 0 0 0 | |
| 13144 -6.9640 -1.8976 -0.7667 N 0 0 0 0 0 0 | |
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| 13147 -5.8543 -1.2296 1.6217 C 0 0 0 0 0 0 | |
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| 13151 -2.6889 -0.8241 0.5810 C 0 0 0 0 0 0 | |
| 13152 -1.4743 -0.1299 0.6569 C 0 0 0 0 0 0 | |
| 13153 -1.4684 1.2600 0.7602 C 0 0 0 0 0 0 | |
| 13154 -2.6851 1.9433 0.8028 C 0 0 0 0 0 0 | |
| 13155 -3.8963 1.2484 0.7244 C 0 0 0 0 0 0 | |
| 13156 -6.0701 0.1804 -1.5171 C 0 0 0 0 0 0 | |
| 13157 -4.7600 -1.9587 -1.6621 C 0 0 0 0 0 0 | |
| 13158 0.9041 1.4215 0.6465 C 0 0 0 0 0 0 | |
| 13159 2.0376 2.4586 0.6592 C 0 0 0 0 0 0 | |
| 13160 1.8427 3.6425 0.9377 O 0 0 0 0 0 0 | |
| 13161 3.2610 1.8942 0.3249 N 0 0 0 0 0 0 | |
| 13162 4.5186 2.5245 0.2217 C 0 0 0 0 0 0 | |
| 13163 5.6015 1.7212 -0.1600 C 0 0 0 0 0 0 | |
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| 13166 6.0206 4.4360 0.3439 C 0 0 0 0 0 0 | |
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| 13168 -0.3596 2.0558 0.8395 O 0 0 0 0 0 0 | |
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| 13170 9.1496 1.1462 0.3517 O 0 0 0 0 0 0 | |
| 13171 8.7014 1.7206 -2.0807 O 0 0 0 0 0 0 | |
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| 13184 -3.8498 -1.4076 -1.9206 H 0 0 0 0 0 0 | |
| 13185 -5.2373 -2.2477 -2.6065 H 0 0 0 0 0 0 | |
| 13186 -4.4652 -2.8833 -1.1520 H 0 0 0 0 0 0 | |
| 13187 1.1001 0.7141 1.4611 H 0 0 0 0 0 0 | |
| 13188 0.9279 0.9116 -0.3242 H 0 0 0 0 0 0 | |
| 13189 3.2463 0.8964 0.1207 H 0 0 0 0 0 0 | |
| 13190 5.4556 0.6621 -0.3617 H 0 0 0 0 0 0 | |
| 13191 8.0880 4.0700 -0.1374 H 0 0 0 0 0 0 | |
| 13192 6.1746 5.4957 0.5417 H 0 0 0 0 0 0 | |
| 13193 3.9365 4.5485 0.7727 H 0 0 0 0 0 0 | |
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| 13247 28 31 1 0 0 0 | |
| 13248 M END | |
| 13249 > <Name> | |
| 13250 1-118213 | |
| 13251 | |
| 13252 > <Family> | |
| 13253 B | |
| 13254 | |
| 13255 > <PC_uM> | |
| 13256 1.000000 | |
| 13257 | |
| 13258 > <TG_uM> | |
| 13259 0.026000 | |
| 13260 | |
| 13261 > <RL_uM> | |
| 13262 0.074000 | |
| 13263 | |
| 13264 > <set> | |
| 13265 1 | |
| 13266 | |
| 13267 $$$$ | |
| 13268 1-122059 | |
| 13269 Cerius2 12180216023D 1 1.00000 | |
| 13270 Structure written by MMmdl. | |
| 13271 56 58 0 0 0 0 0 0 0 0999 V2000 | |
| 13272 -5.6304 -0.3802 -0.9698 N 0 0 0 0 0 0 | |
| 13273 -6.4352 -0.3443 -2.0599 C 0 0 0 0 0 0 | |
| 13274 -6.0826 0.0936 -3.2131 N 0 0 0 0 0 0 | |
| 13275 -4.7296 0.6349 -3.3718 C 0 0 0 0 0 0 | |
| 13276 -3.7875 0.2969 -2.2852 N 0 0 0 0 0 0 | |
| 13277 -4.3736 -0.0972 -1.1090 C 0 0 0 0 0 0 | |
| 13278 -2.4633 0.7797 -2.4018 C 0 0 0 0 0 0 | |
| 13279 -3.5960 -0.2190 -0.0073 N 0 0 0 0 0 0 | |
| 13280 -7.6850 -0.8142 -1.8993 N 0 0 0 0 0 0 | |
| 13281 -1.5594 0.2150 -3.3144 C 0 0 0 0 0 0 | |
| 13282 -0.2885 0.7614 -3.5142 C 0 0 0 0 0 0 | |
| 13283 0.1346 1.8363 -2.7280 C 0 0 0 0 0 0 | |
| 13284 -0.7443 2.4060 -1.8063 C 0 0 0 0 0 0 | |
| 13285 -2.0257 1.8777 -1.6419 C 0 0 0 0 0 0 | |
| 13286 -4.9122 2.1616 -3.4639 C 0 0 0 0 0 0 | |
| 13287 -4.2761 0.0972 -4.7395 C 0 0 0 0 0 0 | |
| 13288 3.5221 0.7895 -0.2269 N 0 0 0 0 0 0 | |
| 13289 5.1356 -0.2547 1.6358 C 0 0 0 0 0 0 | |
| 13290 4.9569 -1.5328 2.1757 C 0 0 0 0 0 0 | |
| 13291 6.0675 -2.3734 2.2833 C 0 0 0 0 0 0 | |
| 13292 7.3396 -1.9493 1.8811 C 0 0 0 0 0 0 | |
| 13293 7.5037 -0.6689 1.3487 C 0 0 0 0 0 0 | |
| 13294 6.4025 0.1801 1.2209 C 0 0 0 0 0 0 | |
| 13295 5.8766 -3.9994 2.9472 S 0 0 0 0 0 0 | |
| 13296 6.7256 -4.1193 4.1253 O 0 0 0 0 0 0 | |
| 13297 5.9723 -4.9552 1.8489 O 0 0 0 0 0 0 | |
| 13298 4.3709 -4.1249 3.4960 F 0 0 0 0 0 0 | |
| 13299 0.6806 0.1130 -4.7918 Cl 0 0 0 0 0 0 | |
| 13300 3.7523 0.8423 1.4454 S 0 0 0 0 0 0 | |
| 13301 2.5850 0.2434 2.0701 O 0 0 0 0 0 0 | |
| 13302 4.1687 2.1854 1.8026 O 0 0 0 0 0 0 | |
| 13303 1.3661 2.4268 -2.8422 O 0 0 0 0 0 0 | |
| 13304 2.4158 1.6202 -2.2738 C 0 0 0 0 0 0 | |
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| 13309 -8.0022 -1.1586 -1.0007 H 0 0 0 0 0 0 | |
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| 13318 -4.0219 -0.9684 -4.6794 H 0 0 0 0 0 0 | |
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| 13320 3.9733 -1.8703 2.4931 H 0 0 0 0 0 0 | |
| 13321 8.1967 -2.6123 1.9747 H 0 0 0 0 0 0 | |
| 13322 8.4872 -0.3299 1.0302 H 0 0 0 0 0 0 | |
| 13323 6.5354 1.1714 0.7919 H 0 0 0 0 0 0 | |
| 13324 3.3574 2.1029 -2.5633 H 0 0 0 0 0 0 | |
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| 13386 M END | |
| 13387 > <Name> | |
| 13388 1-122059 | |
| 13389 | |
| 13390 > <Family> | |
| 13391 B | |
| 13392 | |
| 13393 > <PC_uM> | |
| 13394 0.340000 | |
| 13395 | |
| 13396 > <TG_uM> | |
| 13397 N/A | |
| 13398 | |
| 13399 > <RL_uM> | |
| 13400 0.027000 | |
| 13401 | |
| 13402 > <set> | |
| 13403 2 | |
| 13404 | |
| 13405 $$$$ | |
| 13406 1-127153 | |
| 13407 Cerius2 12180216023D 1 1.00000 | |
| 13408 Structure written by MMmdl. | |
| 13409 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 13410 -4.7314 -2.9359 -0.3438 N 0 0 0 0 0 0 | |
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| 13518 M END | |
| 13519 > <Name> | |
| 13520 1-127153 | |
| 13521 | |
| 13522 > <Family> | |
| 13523 B | |
| 13524 | |
| 13525 > <PC_uM> | |
| 13526 0.310000 | |
| 13527 | |
| 13528 > <TG_uM> | |
| 13529 0.026000 | |
| 13530 | |
| 13531 > <RL_uM> | |
| 13532 0.020000 | |
| 13533 | |
| 13534 > <set> | |
| 13535 1 | |
| 13536 | |
| 13537 $$$$ | |
| 13538 1-127752 | |
| 13539 Cerius2 12180216023D 1 1.00000 | |
| 13540 Structure written by MMmdl. | |
| 13541 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 13542 -3.2821 -1.3862 2.1953 N 0 0 0 0 0 0 | |
| 13543 -3.7667 -1.6059 0.9485 C 0 0 0 0 0 0 | |
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| 13638 M END | |
| 13639 > <Name> | |
| 13640 1-127752 | |
| 13641 | |
| 13642 > <Family> | |
| 13643 B | |
| 13644 | |
| 13645 > <PC_uM> | |
| 13646 0.430000 | |
| 13647 | |
| 13648 > <TG_uM> | |
| 13649 0.010000 | |
| 13650 | |
| 13651 > <RL_uM> | |
| 13652 0.041000 | |
| 13653 | |
| 13654 > <set> | |
| 13655 2 | |
| 13656 | |
| 13657 $$$$ | |
| 13658 1-127753 | |
| 13659 Cerius2 12180216023D 1 1.00000 | |
| 13660 Structure written by MMmdl. | |
| 13661 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 13662 -3.3835 -1.5964 -0.5315 N 0 0 0 0 0 0 | |
| 13663 -3.6706 -2.2793 -1.6667 C 0 0 0 0 0 0 | |
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| 13757 24 47 1 0 0 0 | |
| 13758 M END | |
| 13759 > <Name> | |
| 13760 1-127753 | |
| 13761 | |
| 13762 > <Family> | |
| 13763 B | |
| 13764 | |
| 13765 > <PC_uM> | |
| 13766 0.570000 | |
| 13767 | |
| 13768 > <TG_uM> | |
| 13769 0.012000 | |
| 13770 | |
| 13771 > <RL_uM> | |
| 13772 0.029000 | |
| 13773 | |
| 13774 > <set> | |
| 13775 1 | |
| 13776 | |
| 13777 $$$$ | |
| 13778 1-127754 | |
| 13779 Cerius2 12180216023D 1 1.00000 | |
| 13780 Structure written by MMmdl. | |
| 13781 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 13782 -4.9970 -1.4141 -0.5036 N 0 0 0 0 0 0 | |
| 13783 -5.6154 -2.1242 -1.4783 C 0 0 0 0 0 0 | |
| 13784 -5.3490 -2.0436 -2.7299 N 0 0 0 0 0 0 | |
| 13785 -4.2888 -1.1335 -3.1729 C 0 0 0 0 0 0 | |
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| 13787 -4.1108 -0.5329 -0.8413 C 0 0 0 0 0 0 | |
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| 13892 M END | |
| 13893 > <Name> | |
| 13894 1-127754 | |
| 13895 | |
| 13896 > <Family> | |
| 13897 B | |
| 13898 | |
| 13899 > <PC_uM> | |
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| 13905 > <RL_uM> | |
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| 13907 | |
| 13908 > <set> | |
| 13909 1 | |
| 13910 | |
| 13911 $$$$ | |
| 13912 1-128189 | |
| 13913 Cerius2 12180216023D 1 1.00000 | |
| 13914 Structure written by MMmdl. | |
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| 13983 M END | |
| 13984 > <Name> | |
| 13985 1-128189 | |
| 13986 | |
| 13987 > <Family> | |
| 13988 B | |
| 13989 | |
| 13990 > <PC_uM> | |
| 13991 70.900000 | |
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| 13994 1.440000 | |
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| 13996 > <RL_uM> | |
| 13997 26.000000 | |
| 13998 | |
| 13999 > <set> | |
| 14000 1 | |
| 14001 | |
| 14002 $$$$ | |
| 14003 1-132275 | |
| 14004 Cerius2 12180216023D 1 1.00000 | |
| 14005 Structure written by MMmdl. | |
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| 14107 M END | |
| 14108 > <Name> | |
| 14109 1-132275 | |
| 14110 | |
| 14111 > <Family> | |
| 14112 B | |
| 14113 | |
| 14114 > <PC_uM> | |
| 14115 0.300000 | |
| 14116 | |
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| 14118 N/A | |
| 14119 | |
| 14120 > <RL_uM> | |
| 14121 0.003800 | |
| 14122 | |
| 14123 > <set> | |
| 14124 1 | |
| 14125 | |
| 14126 $$$$ | |
| 14127 1-137765 | |
| 14128 Cerius2 12180216023D 1 1.00000 | |
| 14129 Structure written by MMmdl. | |
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| 14229 M END | |
| 14230 > <Name> | |
| 14231 1-137765 | |
| 14232 | |
| 14233 > <Family> | |
| 14234 B | |
| 14235 | |
| 14236 > <PC_uM> | |
| 14237 0.440000 | |
| 14238 | |
| 14239 > <TG_uM> | |
| 14240 0.084000 | |
| 14241 | |
| 14242 > <RL_uM> | |
| 14243 0.280000 | |
| 14244 | |
| 14245 > <set> | |
| 14246 1 | |
| 14247 | |
| 14248 $$$$ | |
| 14249 1-158695 | |
| 14250 Cerius2 12180216023D 1 1.00000 | |
| 14251 Structure written by MMmdl. | |
| 14252 43 44 0 0 0 0 0 0 0 0999 V2000 | |
| 14253 -2.8603 -2.4153 0.9173 N 0 0 0 0 0 0 | |
| 14254 -3.2606 -2.9760 -0.2492 C 0 0 0 0 0 0 | |
| 14255 -2.7386 -2.7396 -1.3961 N 0 0 0 0 0 0 | |
| 14256 -1.6295 -1.7869 -1.4918 C 0 0 0 0 0 0 | |
| 14257 -1.1476 -1.2533 -0.2117 N 0 0 0 0 0 0 | |
| 14258 -1.8495 -1.6067 0.9069 C 0 0 0 0 0 0 | |
| 14259 -0.0942 -0.3176 -0.2161 C 0 0 0 0 0 0 | |
| 14260 -1.4563 -1.0837 2.0915 N 0 0 0 0 0 0 | |
| 14261 -4.2847 -3.8463 -0.1740 N 0 0 0 0 0 0 | |
| 14262 1.2452 -0.7487 -0.1762 C 0 0 0 0 0 0 | |
| 14263 2.3038 0.1676 -0.1746 C 0 0 0 0 0 0 | |
| 14264 2.0109 1.5389 -0.2045 C 0 0 0 0 0 0 | |
| 14265 0.6837 1.9779 -0.1800 C 0 0 0 0 0 0 | |
| 14266 -0.3626 1.0582 -0.2058 C 0 0 0 0 0 0 | |
| 14267 -2.1543 -0.6555 -2.3952 C 0 0 0 0 0 0 | |
| 14268 -0.5175 -2.5543 -2.2287 C 0 0 0 0 0 0 | |
| 14269 0.3850 3.3160 -0.2000 O 0 0 0 0 0 0 | |
| 14270 0.2791 3.8099 1.1402 C 0 0 0 0 0 0 | |
| 14271 3.0317 2.4602 -0.1816 O 0 0 0 0 0 0 | |
| 14272 3.3932 2.8152 -1.5208 C 0 0 0 0 0 0 | |
| 14273 3.6339 -0.1653 -0.1422 O 0 0 0 0 0 0 | |
| 14274 3.9577 -1.5539 -0.1649 C 0 0 0 0 0 0 | |
| 14275 -0.6464 -0.4870 2.1987 H 0 0 0 0 0 0 | |
| 14276 -1.9480 -1.3288 2.9436 H 0 0 0 0 0 0 | |
| 14277 -4.6389 -4.3073 -1.0025 H 0 0 0 0 0 0 | |
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| 14279 1.4316 -1.8187 -0.1378 H 0 0 0 0 0 0 | |
| 14280 -1.3909 1.4126 -0.2100 H 0 0 0 0 0 0 | |
| 14281 -1.3609 0.0370 -2.6957 H 0 0 0 0 0 0 | |
| 14282 -2.9337 -0.0765 -1.8858 H 0 0 0 0 0 0 | |
| 14283 -2.5970 -1.0567 -3.3151 H 0 0 0 0 0 0 | |
| 14284 0.3018 -1.8993 -2.5430 H 0 0 0 0 0 0 | |
| 14285 -0.9043 -3.0389 -3.1338 H 0 0 0 0 0 0 | |
| 14286 -0.0982 -3.3435 -1.5935 H 0 0 0 0 0 0 | |
| 14287 0.0412 4.8763 1.0847 H 0 0 0 0 0 0 | |
| 14288 1.2263 3.7004 1.6794 H 0 0 0 0 0 0 | |
| 14289 -0.5299 3.3083 1.6824 H 0 0 0 0 0 0 | |
| 14290 4.2239 3.5252 -1.4644 H 0 0 0 0 0 0 | |
| 14291 2.5615 3.3059 -2.0379 H 0 0 0 0 0 0 | |
| 14292 3.7315 1.9405 -2.0871 H 0 0 0 0 0 0 | |
| 14293 5.0483 -1.6415 -0.1625 H 0 0 0 0 0 0 | |
| 14294 3.5866 -2.0298 -1.0786 H 0 0 0 0 0 0 | |
| 14295 3.5803 -2.0591 0.7298 H 0 0 0 0 0 0 | |
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| 14300 3 4 1 0 0 0 | |
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| 14331 18 37 1 0 0 0 | |
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| 14336 21 22 1 0 0 0 | |
| 14337 22 41 1 0 0 0 | |
| 14338 22 42 1 0 0 0 | |
| 14339 22 43 1 0 0 0 | |
| 14340 M END | |
| 14341 > <Name> | |
| 14342 1-158695 | |
| 14343 | |
| 14344 > <Family> | |
| 14345 B | |
| 14346 | |
| 14347 > <PC_uM> | |
| 14348 >26 | |
| 14349 | |
| 14350 > <TG_uM> | |
| 14351 N/A | |
| 14352 | |
| 14353 > <RL_uM> | |
| 14354 >26 | |
| 14355 | |
| 14356 > <set> | |
| 14357 2 | |
| 14358 | |
| 14359 $$$$ | |
| 14360 1-211327 | |
| 14361 Cerius2 12180216023D 1 1.00000 | |
| 14362 Structure written by MMmdl. | |
| 14363 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 14364 -6.6625 -1.5829 0.9006 N 0 0 0 0 0 0 | |
| 14365 -6.6560 -2.5238 -0.0761 C 0 0 0 0 0 0 | |
| 14366 -5.9020 -2.4990 -1.1143 N 0 0 0 0 0 0 | |
| 14367 -4.9898 -1.3619 -1.2881 C 0 0 0 0 0 0 | |
| 14368 -4.7709 -0.5673 -0.0728 N 0 0 0 0 0 0 | |
| 14369 -5.7308 -0.6839 0.8956 C 0 0 0 0 0 0 | |
| 14370 -3.5690 0.1426 0.0960 C 0 0 0 0 0 0 | |
| 14371 -5.7236 0.2294 1.8941 N 0 0 0 0 0 0 | |
| 14372 -7.5127 -3.5510 0.0751 N 0 0 0 0 0 0 | |
| 14373 -2.6456 -0.2607 1.0732 C 0 0 0 0 0 0 | |
| 14374 -1.4364 0.4189 1.2567 C 0 0 0 0 0 0 | |
| 14375 -1.1159 1.5316 0.4665 C 0 0 0 0 0 0 | |
| 14376 -2.0455 1.9512 -0.4959 C 0 0 0 0 0 0 | |
| 14377 -3.2540 1.2664 -0.6751 C 0 0 0 0 0 0 | |
| 14378 -5.6265 -0.4931 -2.3873 C 0 0 0 0 0 0 | |
| 14379 -3.6890 -1.9934 -1.8204 C 0 0 0 0 0 0 | |
| 14380 0.1939 2.2947 0.6441 C 0 0 0 0 0 0 | |
| 14381 1.4148 1.3580 0.5157 C 0 0 0 0 0 0 | |
| 14382 2.7333 2.1236 0.3391 C 0 0 0 0 0 0 | |
| 14383 3.9139 1.1615 0.1784 C 0 0 0 0 0 0 | |
| 14384 5.2169 1.9014 -0.0040 C 0 0 0 0 0 0 | |
| 14385 5.6887 2.2047 -1.2881 C 0 0 0 0 0 0 | |
| 14386 6.8867 2.9016 -1.4546 C 0 0 0 0 0 0 | |
| 14387 7.6204 3.3059 -0.3406 C 0 0 0 0 0 0 | |
| 14388 7.1563 3.0151 0.9410 C 0 0 0 0 0 0 | |
| 14389 5.9589 2.3176 1.1097 C 0 0 0 0 0 0 | |
| 14390 0.2088 3.0317 1.9313 C 0 0 0 0 0 0 | |
| 14391 0.2272 3.6170 2.9383 N 0 0 0 0 0 0 | |
| 14392 -5.0710 1.0029 1.9265 H 0 0 0 0 0 0 | |
| 14393 -6.4236 0.1965 2.6265 H 0 0 0 0 0 0 | |
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| 14409 2.9066 2.7769 1.2028 H 0 0 0 0 0 0 | |
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| 14411 3.7474 0.4990 -0.6805 H 0 0 0 0 0 0 | |
| 14412 3.9902 0.5055 1.0549 H 0 0 0 0 0 0 | |
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| 14473 27 28 3 0 0 0 | |
| 14474 M END | |
| 14475 > <Name> | |
| 14476 1-211327 | |
| 14477 | |
| 14478 > <Family> | |
| 14479 B | |
| 14480 | |
| 14481 > <PC_uM> | |
| 14482 6.100000 | |
| 14483 | |
| 14484 > <TG_uM> | |
| 14485 0.031000 | |
| 14486 | |
| 14487 > <RL_uM> | |
| 14488 0.067000 | |
| 14489 | |
| 14490 > <set> | |
| 14491 2 | |
| 14492 | |
| 14493 $$$$ | |
| 14494 1-368890 | |
| 14495 Cerius2 12180216023D 1 1.00000 | |
| 14496 Structure written by MMmdl. | |
| 14497 37 38 0 0 0 0 0 0 0 0999 V2000 | |
| 14498 -2.6389 -1.8608 1.1258 N 0 0 0 0 0 0 | |
| 14499 -2.9817 -2.4687 -0.0360 C 0 0 0 0 0 0 | |
| 14500 -2.4230 -2.2560 -1.1707 N 0 0 0 0 0 0 | |
| 14501 -1.3377 -1.2748 -1.2546 C 0 0 0 0 0 0 | |
| 14502 -0.8763 -0.7428 0.0325 N 0 0 0 0 0 0 | |
| 14503 -1.6244 -1.0567 1.1324 C 0 0 0 0 0 0 | |
| 14504 0.2886 0.0428 0.0733 C 0 0 0 0 0 0 | |
| 14505 -1.2864 -0.4806 2.3093 N 0 0 0 0 0 0 | |
| 14506 -3.9872 -3.3613 0.0295 N 0 0 0 0 0 0 | |
| 14507 1.5226 -0.5389 0.4023 C 0 0 0 0 0 0 | |
| 14508 2.6989 0.2253 0.4649 C 0 0 0 0 0 0 | |
| 14509 2.6226 1.6053 0.2180 C 0 0 0 0 0 0 | |
| 14510 1.3992 2.2159 -0.1026 C 0 0 0 0 0 0 | |
| 14511 0.2404 1.4240 -0.1597 C 0 0 0 0 0 0 | |
| 14512 -1.8859 -0.1445 -2.1435 C 0 0 0 0 0 0 | |
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| 14518 4.0079 -0.4264 0.8359 C 0 0 0 0 0 0 | |
| 14519 5.1046 0.2305 0.3495 F 0 0 0 0 0 0 | |
| 14520 4.1260 -1.7099 0.3780 F 0 0 0 0 0 0 | |
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| 14573 M END | |
| 14574 > <Name> | |
| 14575 1-368890 | |
| 14576 | |
| 14577 > <Family> | |
| 14578 B | |
| 14579 | |
| 14580 > <PC_uM> | |
| 14581 66.900000 | |
| 14582 | |
| 14583 > <TG_uM> | |
| 14584 0.580000 | |
| 14585 | |
| 14586 > <RL_uM> | |
| 14587 0.570000 | |
| 14588 | |
| 14589 > <set> | |
| 14590 1 | |
| 14591 | |
| 14592 $$$$ | |
| 14593 6-55 | |
| 14594 Cerius2 12180216023D 1 1.00000 | |
| 14595 Structure written by MMmdl. | |
| 14596 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 14597 -3.0176 -1.7394 1.2721 N 0 0 0 0 0 0 | |
| 14598 -3.6545 -1.9938 0.1025 C 0 0 0 0 0 0 | |
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| 14602 -1.8899 -1.1036 1.2385 C 0 0 0 0 0 0 | |
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| 14606 1.1530 -0.3763 -0.0763 C 0 0 0 0 0 0 | |
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| 14634 4.7875 1.1382 0.6546 H 0 0 0 0 0 0 | |
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| 14676 M END | |
| 14677 > <Name> | |
| 14678 6-55 | |
| 14679 | |
| 14680 > <Family> | |
| 14681 B | |
| 14682 | |
| 14683 > <PC_uM> | |
| 14684 >60 | |
| 14685 | |
| 14686 > <TG_uM> | |
| 14687 >60 | |
| 14688 | |
| 14689 > <RL_uM> | |
| 14690 >60 | |
| 14691 | |
| 14692 > <set> | |
| 14693 2 | |
| 14694 | |
| 14695 $$$$ | |
| 14696 6-56 | |
| 14697 Cerius2 12180216023D 1 1.00000 | |
| 14698 Structure written by MMmdl. | |
| 14699 43 44 0 0 0 0 0 0 0 0999 V2000 | |
| 14700 -3.4250 -2.0012 1.0583 N 0 0 0 0 0 0 | |
| 14701 -3.8930 -2.3788 -0.1581 C 0 0 0 0 0 0 | |
| 14702 -3.1906 -2.4326 -1.2317 N 0 0 0 0 0 0 | |
| 14703 -1.7677 -2.0841 -1.1485 C 0 0 0 0 0 0 | |
| 14704 -1.3972 -1.3415 0.0606 N 0 0 0 0 0 0 | |
| 14705 -2.2431 -1.4763 1.1266 C 0 0 0 0 0 0 | |
| 14706 -0.2787 -0.4855 0.0542 C 0 0 0 0 0 0 | |
| 14707 -1.7935 -1.0741 2.3383 N 0 0 0 0 0 0 | |
| 14708 -5.1932 -2.7214 -0.2202 N 0 0 0 0 0 0 | |
| 14709 1.0214 -1.0098 0.0872 C 0 0 0 0 0 0 | |
| 14710 2.1472 -0.1757 0.0970 C 0 0 0 0 0 0 | |
| 14711 1.9994 1.2106 0.1015 C 0 0 0 0 0 0 | |
| 14712 0.7032 1.7524 0.1034 C 0 0 0 0 0 0 | |
| 14713 -0.4278 0.9184 0.0390 C 0 0 0 0 0 0 | |
| 14714 -1.4875 -1.2937 -2.4396 C 0 0 0 0 0 0 | |
| 14715 -1.0107 -3.4238 -1.2017 C 0 0 0 0 0 0 | |
| 14716 -1.7111 1.4177 0.0197 O 0 0 0 0 0 0 | |
| 14717 -1.9524 2.3017 -1.0780 C 0 0 0 0 0 0 | |
| 14718 0.5569 3.1211 0.1338 O 0 0 0 0 0 0 | |
| 14719 0.4181 3.5632 1.4891 C 0 0 0 0 0 0 | |
| 14720 3.0324 2.1119 0.1195 O 0 0 0 0 0 0 | |
| 14721 4.3572 1.5838 0.1312 C 0 0 0 0 0 0 | |
| 14722 -0.8533 -0.7355 2.4964 H 0 0 0 0 0 0 | |
| 14723 -2.3798 -1.1734 3.1593 H 0 0 0 0 0 0 | |
| 14724 -5.6135 -3.0171 -1.0921 H 0 0 0 0 0 0 | |
| 14725 -5.7795 -2.6951 0.6043 H 0 0 0 0 0 0 | |
| 14726 1.1805 -2.0852 0.1333 H 0 0 0 0 0 0 | |
| 14727 3.1242 -0.6518 0.1173 H 0 0 0 0 0 0 | |
| 14728 -0.4239 -1.0701 -2.5734 H 0 0 0 0 0 0 | |
| 14729 -2.0397 -0.3477 -2.4490 H 0 0 0 0 0 0 | |
| 14730 -1.8101 -1.8587 -3.3230 H 0 0 0 0 0 0 | |
| 14731 0.0611 -3.2864 -1.3697 H 0 0 0 0 0 0 | |
| 14732 -1.3842 -4.0565 -2.0162 H 0 0 0 0 0 0 | |
| 14733 -1.1360 -3.9873 -0.2698 H 0 0 0 0 0 0 | |
| 14734 -2.9954 2.1731 -1.3834 H 0 0 0 0 0 0 | |
| 14735 -1.3186 2.0861 -1.9457 H 0 0 0 0 0 0 | |
| 14736 -1.8244 3.3395 -0.7574 H 0 0 0 0 0 0 | |
| 14737 0.3259 4.6532 1.4752 H 0 0 0 0 0 0 | |
| 14738 1.3004 3.3039 2.0844 H 0 0 0 0 0 0 | |
| 14739 -0.4867 3.1516 1.9490 H 0 0 0 0 0 0 | |
| 14740 5.0516 2.4294 0.1394 H 0 0 0 0 0 0 | |
| 14741 4.5556 0.9977 -0.7720 H 0 0 0 0 0 0 | |
| 14742 4.5373 0.9953 1.0367 H 0 0 0 0 0 0 | |
| 14743 1 2 1 0 0 0 | |
| 14744 1 6 2 0 0 0 | |
| 14745 2 3 2 0 0 0 | |
| 14746 2 9 1 0 0 0 | |
| 14747 3 4 1 0 0 0 | |
| 14748 4 5 1 0 0 0 | |
| 14749 4 15 1 0 0 0 | |
| 14750 4 16 1 0 0 0 | |
| 14751 5 6 1 0 0 0 | |
| 14752 5 7 1 0 0 0 | |
| 14753 6 8 1 0 0 0 | |
| 14754 7 10 2 0 0 0 | |
| 14755 7 14 1 0 0 0 | |
| 14756 8 23 1 0 0 0 | |
| 14757 8 24 1 0 0 0 | |
| 14758 9 25 1 0 0 0 | |
| 14759 9 26 1 0 0 0 | |
| 14760 10 11 1 0 0 0 | |
| 14761 10 27 1 0 0 0 | |
| 14762 11 12 2 0 0 0 | |
| 14763 11 28 1 0 0 0 | |
| 14764 12 13 1 0 0 0 | |
| 14765 12 21 1 0 0 0 | |
| 14766 13 14 2 0 0 0 | |
| 14767 13 19 1 0 0 0 | |
| 14768 14 17 1 0 0 0 | |
| 14769 15 29 1 0 0 0 | |
| 14770 15 30 1 0 0 0 | |
| 14771 15 31 1 0 0 0 | |
| 14772 16 32 1 0 0 0 | |
| 14773 16 33 1 0 0 0 | |
| 14774 16 34 1 0 0 0 | |
| 14775 17 18 1 0 0 0 | |
| 14776 18 35 1 0 0 0 | |
| 14777 18 36 1 0 0 0 | |
| 14778 18 37 1 0 0 0 | |
| 14779 19 20 1 0 0 0 | |
| 14780 20 38 1 0 0 0 | |
| 14781 20 39 1 0 0 0 | |
| 14782 20 40 1 0 0 0 | |
| 14783 21 22 1 0 0 0 | |
| 14784 22 41 1 0 0 0 | |
| 14785 22 42 1 0 0 0 | |
| 14786 22 43 1 0 0 0 | |
| 14787 M END | |
| 14788 > <Name> | |
| 14789 6-56 | |
| 14790 | |
| 14791 > <Family> | |
| 14792 B | |
| 14793 | |
| 14794 > <PC_uM> | |
| 14795 20.400000 | |
| 14796 | |
| 14797 > <TG_uM> | |
| 14798 1.200000 | |
| 14799 | |
| 14800 > <RL_uM> | |
| 14801 6.100000 | |
| 14802 | |
| 14803 > <set> | |
| 14804 0 | |
| 14805 | |
| 14806 $$$$ | |
| 14807 6-57 | |
| 14808 Cerius2 12180216023D 1 1.00000 | |
| 14809 Structure written by MMmdl. | |
| 14810 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 14811 -3.2514 -1.6952 1.2040 N 0 0 0 0 0 0 | |
| 14812 -3.8055 -1.9294 -0.0114 C 0 0 0 0 0 0 | |
| 14813 -3.2277 -1.7178 -1.1375 N 0 0 0 0 0 0 | |
| 14814 -1.8558 -1.1991 -1.1361 C 0 0 0 0 0 0 | |
| 14815 -1.3846 -0.7098 0.1625 N 0 0 0 0 0 0 | |
| 14816 -2.1093 -1.0871 1.2571 C 0 0 0 0 0 0 | |
| 14817 -0.2576 0.1363 0.2186 C 0 0 0 0 0 0 | |
| 14818 -1.5847 -0.8368 2.4794 N 0 0 0 0 0 0 | |
| 14819 -5.0577 -2.4237 -0.0127 N 0 0 0 0 0 0 | |
| 14820 1.0343 -0.4091 0.1768 C 0 0 0 0 0 0 | |
| 14821 2.1681 0.4066 0.2397 C 0 0 0 0 0 0 | |
| 14822 2.0273 1.7864 0.3554 C 0 0 0 0 0 0 | |
| 14823 0.7455 2.3454 0.4164 C 0 0 0 0 0 0 | |
| 14824 -0.3966 1.5368 0.3556 C 0 0 0 0 0 0 | |
| 14825 -1.8570 -0.0961 -2.2104 C 0 0 0 0 0 0 | |
| 14826 -0.9786 -2.3704 -1.6142 C 0 0 0 0 0 0 | |
| 14827 -1.6858 2.0100 0.4107 O 0 0 0 0 0 0 | |
| 14828 -1.8632 3.4148 0.5708 C 0 0 0 0 0 0 | |
| 14829 3.0504 2.6928 0.4259 O 0 0 0 0 0 0 | |
| 14830 4.3772 2.1720 0.3559 C 0 0 0 0 0 0 | |
| 14831 -0.6828 -0.4002 2.6194 H 0 0 0 0 0 0 | |
| 14832 -2.0860 -1.1121 3.3164 H 0 0 0 0 0 0 | |
| 14833 -5.5376 -2.6255 -0.8805 H 0 0 0 0 0 0 | |
| 14834 -5.5472 -2.6070 0.8540 H 0 0 0 0 0 0 | |
| 14835 1.1722 -1.4871 0.1146 H 0 0 0 0 0 0 | |
| 14836 3.1419 -0.0743 0.2025 H 0 0 0 0 0 0 | |
| 14837 0.6703 3.4252 0.5129 H 0 0 0 0 0 0 | |
| 14838 -0.8526 0.2897 -2.4147 H 0 0 0 0 0 0 | |
| 14839 -2.4915 0.7456 -1.9100 H 0 0 0 0 0 0 | |
| 14840 -2.2560 -0.4728 -3.1604 H 0 0 0 0 0 0 | |
| 14841 0.0361 -2.0490 -1.8679 H 0 0 0 0 0 0 | |
| 14842 -1.3996 -2.8401 -2.5115 H 0 0 0 0 0 0 | |
| 14843 -0.9045 -3.1480 -0.8449 H 0 0 0 0 0 0 | |
| 14844 -2.9388 3.6114 0.6098 H 0 0 0 0 0 0 | |
| 14845 -1.4554 3.9622 -0.2852 H 0 0 0 0 0 0 | |
| 14846 -1.4265 3.7626 1.5126 H 0 0 0 0 0 0 | |
| 14847 5.0699 3.0169 0.4161 H 0 0 0 0 0 0 | |
| 14848 4.5507 1.6648 -0.5988 H 0 0 0 0 0 0 | |
| 14849 4.5843 1.5095 1.2027 H 0 0 0 0 0 0 | |
| 14850 1 2 1 0 0 0 | |
| 14851 1 6 2 0 0 0 | |
| 14852 2 3 2 0 0 0 | |
| 14853 2 9 1 0 0 0 | |
| 14854 3 4 1 0 0 0 | |
| 14855 4 5 1 0 0 0 | |
| 14856 4 15 1 0 0 0 | |
| 14857 4 16 1 0 0 0 | |
| 14858 5 6 1 0 0 0 | |
| 14859 5 7 1 0 0 0 | |
| 14860 6 8 1 0 0 0 | |
| 14861 7 10 2 0 0 0 | |
| 14862 7 14 1 0 0 0 | |
| 14863 8 21 1 0 0 0 | |
| 14864 8 22 1 0 0 0 | |
| 14865 9 23 1 0 0 0 | |
| 14866 9 24 1 0 0 0 | |
| 14867 10 11 1 0 0 0 | |
| 14868 10 25 1 0 0 0 | |
| 14869 11 12 2 0 0 0 | |
| 14870 11 26 1 0 0 0 | |
| 14871 12 13 1 0 0 0 | |
| 14872 12 19 1 0 0 0 | |
| 14873 13 14 2 0 0 0 | |
| 14874 13 27 1 0 0 0 | |
| 14875 14 17 1 0 0 0 | |
| 14876 15 28 1 0 0 0 | |
| 14877 15 29 1 0 0 0 | |
| 14878 15 30 1 0 0 0 | |
| 14879 16 31 1 0 0 0 | |
| 14880 16 32 1 0 0 0 | |
| 14881 16 33 1 0 0 0 | |
| 14882 17 18 1 0 0 0 | |
| 14883 18 34 1 0 0 0 | |
| 14884 18 35 1 0 0 0 | |
| 14885 18 36 1 0 0 0 | |
| 14886 19 20 1 0 0 0 | |
| 14887 20 37 1 0 0 0 | |
| 14888 20 38 1 0 0 0 | |
| 14889 20 39 1 0 0 0 | |
| 14890 M END | |
| 14891 > <Name> | |
| 14892 6-57 | |
| 14893 | |
| 14894 > <Family> | |
| 14895 B | |
| 14896 | |
| 14897 > <PC_uM> | |
| 14898 >90 | |
| 14899 | |
| 14900 > <TG_uM> | |
| 14901 >90 | |
| 14902 | |
| 14903 > <RL_uM> | |
| 14904 >90 | |
| 14905 | |
| 14906 > <set> | |
| 14907 1 | |
| 14908 | |
| 14909 $$$$ | |
| 14910 6-58 | |
| 14911 Cerius2 12180216023D 1 1.00000 | |
| 14912 Structure written by MMmdl. | |
| 14913 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 14914 -2.9819 -2.4257 1.2647 N 0 0 0 0 0 0 | |
| 14915 -3.5597 -2.7887 0.0943 C 0 0 0 0 0 0 | |
| 14916 -3.0958 -2.5196 -1.0701 N 0 0 0 0 0 0 | |
| 14917 -1.8464 -1.7623 -1.1829 C 0 0 0 0 0 0 | |
| 14918 -1.2293 -1.3748 0.0906 N 0 0 0 0 0 0 | |
| 14919 -1.8758 -1.7544 1.2332 C 0 0 0 0 0 0 | |
| 14920 -0.0625 -0.5864 0.0722 C 0 0 0 0 0 0 | |
| 14921 -1.3194 -1.4107 2.4179 N 0 0 0 0 0 0 | |
| 14922 -4.7080 -3.4851 0.1854 N 0 0 0 0 0 0 | |
| 14923 1.2045 -1.1806 -0.0008 C 0 0 0 0 0 0 | |
| 14924 2.3681 -0.4069 -0.0020 C 0 0 0 0 0 0 | |
| 14925 2.2639 0.9812 0.0803 C 0 0 0 0 0 0 | |
| 14926 1.0101 1.5962 0.1739 C 0 0 0 0 0 0 | |
| 14927 -0.1445 0.8115 0.1772 C 0 0 0 0 0 0 | |
| 14928 -2.2121 -0.5226 -2.0199 C 0 0 0 0 0 0 | |
| 14929 -0.9082 -2.6703 -1.9970 C 0 0 0 0 0 0 | |
| 14930 1.0499 2.9623 0.2595 O 0 0 0 0 0 0 | |
| 14931 -0.2032 3.6394 0.3447 C 0 0 0 0 0 0 | |
| 14932 3.5315 -1.1225 -0.0850 O 0 0 0 0 0 0 | |
| 14933 4.7478 -0.3766 -0.0758 C 0 0 0 0 0 0 | |
| 14934 -0.4363 -0.9234 2.4994 H 0 0 0 0 0 0 | |
| 14935 -1.7653 -1.6794 3.2879 H 0 0 0 0 0 0 | |
| 14936 -5.1987 -3.7927 -0.6445 H 0 0 0 0 0 0 | |
| 14937 -5.1065 -3.7182 1.0861 H 0 0 0 0 0 0 | |
| 14938 1.2889 -2.2651 -0.0483 H 0 0 0 0 0 0 | |
| 14939 3.1454 1.6169 0.0805 H 0 0 0 0 0 0 | |
| 14940 -1.1305 1.2601 0.2628 H 0 0 0 0 0 0 | |
| 14941 -1.3279 0.0426 -2.3328 H 0 0 0 0 0 0 | |
| 14942 -2.8642 0.1534 -1.4543 H 0 0 0 0 0 0 | |
| 14943 -2.7520 -0.8059 -2.9317 H 0 0 0 0 0 0 | |
| 14944 -0.0056 -2.1457 -2.3266 H 0 0 0 0 0 0 | |
| 14945 -1.4062 -3.0472 -2.8987 H 0 0 0 0 0 0 | |
| 14946 -0.5990 -3.5425 -1.4089 H 0 0 0 0 0 0 | |
| 14947 0.0020 4.7128 0.3987 H 0 0 0 0 0 0 | |
| 14948 -0.7418 3.3560 1.2549 H 0 0 0 0 0 0 | |
| 14949 -0.8092 3.4594 -0.5493 H 0 0 0 0 0 0 | |
| 14950 5.5754 -1.0894 -0.1411 H 0 0 0 0 0 0 | |
| 14951 4.8602 0.1810 0.8599 H 0 0 0 0 0 0 | |
| 14952 4.8086 0.2868 -0.9446 H 0 0 0 0 0 0 | |
| 14953 1 2 1 0 0 0 | |
| 14954 1 6 2 0 0 0 | |
| 14955 2 3 2 0 0 0 | |
| 14956 2 9 1 0 0 0 | |
| 14957 3 4 1 0 0 0 | |
| 14958 4 5 1 0 0 0 | |
| 14959 4 15 1 0 0 0 | |
| 14960 4 16 1 0 0 0 | |
| 14961 5 6 1 0 0 0 | |
| 14962 5 7 1 0 0 0 | |
| 14963 6 8 1 0 0 0 | |
| 14964 7 10 2 0 0 0 | |
| 14965 7 14 1 0 0 0 | |
| 14966 8 21 1 0 0 0 | |
| 14967 8 22 1 0 0 0 | |
| 14968 9 23 1 0 0 0 | |
| 14969 9 24 1 0 0 0 | |
| 14970 10 11 1 0 0 0 | |
| 14971 10 25 1 0 0 0 | |
| 14972 11 12 2 0 0 0 | |
| 14973 11 19 1 0 0 0 | |
| 14974 12 13 1 0 0 0 | |
| 14975 12 26 1 0 0 0 | |
| 14976 13 14 2 0 0 0 | |
| 14977 13 17 1 0 0 0 | |
| 14978 14 27 1 0 0 0 | |
| 14979 15 28 1 0 0 0 | |
| 14980 15 29 1 0 0 0 | |
| 14981 15 30 1 0 0 0 | |
| 14982 16 31 1 0 0 0 | |
| 14983 16 32 1 0 0 0 | |
| 14984 16 33 1 0 0 0 | |
| 14985 17 18 1 0 0 0 | |
| 14986 18 34 1 0 0 0 | |
| 14987 18 35 1 0 0 0 | |
| 14988 18 36 1 0 0 0 | |
| 14989 19 20 1 0 0 0 | |
| 14990 20 37 1 0 0 0 | |
| 14991 20 38 1 0 0 0 | |
| 14992 20 39 1 0 0 0 | |
| 14993 M END | |
| 14994 > <Name> | |
| 14995 6-58 | |
| 14996 | |
| 14997 > <Family> | |
| 14998 B | |
| 14999 | |
| 15000 > <PC_uM> | |
| 15001 12.900000 | |
| 15002 | |
| 15003 > <TG_uM> | |
| 15004 16.400000 | |
| 15005 | |
| 15006 > <RL_uM> | |
| 15007 11.400000 | |
| 15008 | |
| 15009 > <set> | |
| 15010 1 | |
| 15011 | |
| 15012 $$$$ | |
| 15013 6-59 | |
| 15014 Cerius2 12180216023D 1 1.00000 | |
| 15015 Structure written by MMmdl. | |
| 15016 43 44 0 0 0 0 0 0 0 0999 V2000 | |
| 15017 -2.8826 -2.3952 1.0939 N 0 0 0 0 0 0 | |
| 15018 -3.2910 -2.9421 -0.0765 C 0 0 0 0 0 0 | |
| 15019 -2.7573 -2.7157 -1.2197 N 0 0 0 0 0 0 | |
| 15020 -1.6229 -1.7924 -1.3074 C 0 0 0 0 0 0 | |
| 15021 -1.1525 -1.2504 -0.0264 N 0 0 0 0 0 0 | |
| 15022 -1.8621 -1.5993 1.0889 C 0 0 0 0 0 0 | |
| 15023 -0.0981 -0.3158 -0.0270 C 0 0 0 0 0 0 | |
| 15024 -1.4650 -1.0860 2.2764 N 0 0 0 0 0 0 | |
| 15025 -4.3375 -3.7860 -0.0091 N 0 0 0 0 0 0 | |
| 15026 1.2416 -0.7461 0.0131 C 0 0 0 0 0 0 | |
| 15027 2.2997 0.1711 0.0169 C 0 0 0 0 0 0 | |
| 15028 2.0061 1.5422 -0.0096 C 0 0 0 0 0 0 | |
| 15029 0.6787 1.9807 0.0147 C 0 0 0 0 0 0 | |
| 15030 -0.3670 1.0602 -0.0141 C 0 0 0 0 0 0 | |
| 15031 -2.1026 -0.6650 -2.2403 C 0 0 0 0 0 0 | |
| 15032 -0.5151 -2.5985 -2.0082 C 0 0 0 0 0 0 | |
| 15033 0.3800 3.3188 -0.0043 O 0 0 0 0 0 0 | |
| 15034 0.2701 3.8115 1.3359 C 0 0 0 0 0 0 | |
| 15035 3.6299 -0.1606 0.0486 O 0 0 0 0 0 0 | |
| 15036 3.9558 -1.5487 0.0215 C 0 0 0 0 0 0 | |
| 15037 3.0262 2.4639 0.0178 O 0 0 0 0 0 0 | |
| 15038 3.3922 2.8208 -1.3196 C 0 0 0 0 0 0 | |
| 15039 -0.6460 -0.5028 2.3880 H 0 0 0 0 0 0 | |
| 15040 -1.9613 -1.3282 3.1266 H 0 0 0 0 0 0 | |
| 15041 -4.6998 -4.2351 -0.8404 H 0 0 0 0 0 0 | |
| 15042 -4.7866 -3.9905 0.8746 H 0 0 0 0 0 0 | |
| 15043 1.4295 -1.8158 0.0510 H 0 0 0 0 0 0 | |
| 15044 -1.3956 1.4142 -0.0192 H 0 0 0 0 0 0 | |
| 15045 -1.2875 0.0037 -2.5361 H 0 0 0 0 0 0 | |
| 15046 -2.8790 -0.0600 -1.7570 H 0 0 0 0 0 0 | |
| 15047 -2.5360 -1.0717 -3.1622 H 0 0 0 0 0 0 | |
| 15048 0.3245 -1.9683 -2.3183 H 0 0 0 0 0 0 | |
| 15049 -0.8951 -3.0911 -2.9116 H 0 0 0 0 0 0 | |
| 15050 -0.1265 -3.3847 -1.3502 H 0 0 0 0 0 0 | |
| 15051 0.0412 4.8799 1.2804 H 0 0 0 0 0 0 | |
| 15052 1.2127 3.6935 1.8812 H 0 0 0 0 0 0 | |
| 15053 -0.5465 3.3157 1.8721 H 0 0 0 0 0 0 | |
| 15054 5.0467 -1.6340 0.0222 H 0 0 0 0 0 0 | |
| 15055 3.5845 -2.0231 -0.8929 H 0 0 0 0 0 0 | |
| 15056 3.5808 -2.0573 0.9154 H 0 0 0 0 0 0 | |
| 15057 4.2201 3.5334 -1.2592 H 0 0 0 0 0 0 | |
| 15058 2.5613 3.3084 -1.8406 H 0 0 0 0 0 0 | |
| 15059 3.7363 1.9474 -1.8844 H 0 0 0 0 0 0 | |
| 15060 1 2 1 0 0 0 | |
| 15061 1 6 2 0 0 0 | |
| 15062 2 3 2 0 0 0 | |
| 15063 2 9 1 0 0 0 | |
| 15064 3 4 1 0 0 0 | |
| 15065 4 5 1 0 0 0 | |
| 15066 4 15 1 0 0 0 | |
| 15067 4 16 1 0 0 0 | |
| 15068 5 6 1 0 0 0 | |
| 15069 5 7 1 0 0 0 | |
| 15070 6 8 1 0 0 0 | |
| 15071 7 10 2 0 0 0 | |
| 15072 7 14 1 0 0 0 | |
| 15073 8 23 1 0 0 0 | |
| 15074 8 24 1 0 0 0 | |
| 15075 9 25 1 0 0 0 | |
| 15076 9 26 1 0 0 0 | |
| 15077 10 11 1 0 0 0 | |
| 15078 10 27 1 0 0 0 | |
| 15079 11 12 2 0 0 0 | |
| 15080 11 19 1 0 0 0 | |
| 15081 12 13 1 0 0 0 | |
| 15082 12 21 1 0 0 0 | |
| 15083 13 14 2 0 0 0 | |
| 15084 13 17 1 0 0 0 | |
| 15085 14 28 1 0 0 0 | |
| 15086 15 29 1 0 0 0 | |
| 15087 15 30 1 0 0 0 | |
| 15088 15 31 1 0 0 0 | |
| 15089 16 32 1 0 0 0 | |
| 15090 16 33 1 0 0 0 | |
| 15091 16 34 1 0 0 0 | |
| 15092 17 18 1 0 0 0 | |
| 15093 18 35 1 0 0 0 | |
| 15094 18 36 1 0 0 0 | |
| 15095 18 37 1 0 0 0 | |
| 15096 19 20 1 0 0 0 | |
| 15097 20 38 1 0 0 0 | |
| 15098 20 39 1 0 0 0 | |
| 15099 20 40 1 0 0 0 | |
| 15100 21 22 1 0 0 0 | |
| 15101 22 41 1 0 0 0 | |
| 15102 22 42 1 0 0 0 | |
| 15103 22 43 1 0 0 0 | |
| 15104 M END | |
| 15105 > <Name> | |
| 15106 6-59 | |
| 15107 | |
| 15108 > <Family> | |
| 15109 B | |
| 15110 | |
| 15111 > <PC_uM> | |
| 15112 >100 | |
| 15113 | |
| 15114 > <TG_uM> | |
| 15115 84.000000 | |
| 15116 | |
| 15117 > <RL_uM> | |
| 15118 >100 | |
| 15119 | |
| 15120 > <set> | |
| 15121 0 | |
| 15122 | |
| 15123 $$$$ | |
| 15124 6-61 | |
| 15125 Cerius2 12180216023D 1 1.00000 | |
| 15126 Structure written by MMmdl. | |
| 15127 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 15128 -3.5114 -1.4729 0.9744 N 0 0 0 0 0 0 | |
| 15129 -3.8369 -2.1476 -0.1556 C 0 0 0 0 0 0 | |
| 15130 -3.3402 -1.9213 -1.3164 N 0 0 0 0 0 0 | |
| 15131 -2.3586 -0.8420 -1.4661 C 0 0 0 0 0 0 | |
| 15132 -1.8516 -0.2883 -0.2058 N 0 0 0 0 0 0 | |
| 15133 -2.5463 -0.6115 0.9262 C 0 0 0 0 0 0 | |
| 15134 -0.6674 0.4699 -0.2115 C 0 0 0 0 0 0 | |
| 15135 -2.2156 0.0296 2.0711 N 0 0 0 0 0 0 | |
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| 15137 0.5390 -0.1045 0.2230 C 0 0 0 0 0 0 | |
| 15138 1.7411 0.6236 0.2310 C 0 0 0 0 0 0 | |
| 15139 1.7356 1.9705 -0.1965 C 0 0 0 0 0 0 | |
| 15140 0.5287 2.5496 -0.6127 C 0 0 0 0 0 0 | |
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| 15144 2.9469 0.0413 0.6543 C 0 0 0 0 0 0 | |
| 15145 4.1330 0.7787 0.6544 C 0 0 0 0 0 0 | |
| 15146 4.1214 2.1044 0.2319 C 0 0 0 0 0 0 | |
| 15147 2.9346 2.7017 -0.1910 C 0 0 0 0 0 0 | |
| 15148 5.5837 3.0136 0.2322 Cl 0 0 0 0 0 0 | |
| 15149 -1.5104 0.7545 2.1162 H 0 0 0 0 0 0 | |
| 15150 -2.7116 -0.1708 2.9323 H 0 0 0 0 0 0 | |
| 15151 -5.0467 -3.6741 -0.8237 H 0 0 0 0 0 0 | |
| 15152 -5.1682 -3.3351 0.8732 H 0 0 0 0 0 0 | |
| 15153 0.5368 -1.1428 0.5545 H 0 0 0 0 0 0 | |
| 15154 0.4964 3.5900 -0.9348 H 0 0 0 0 0 0 | |
| 15155 -1.5786 2.3013 -0.9173 H 0 0 0 0 0 0 | |
| 15156 -2.3852 1.0055 -2.6591 H 0 0 0 0 0 0 | |
| 15157 -3.8401 0.7521 -1.6799 H 0 0 0 0 0 0 | |
| 15158 -3.5837 -0.1838 -3.1554 H 0 0 0 0 0 0 | |
| 15159 -0.4973 -0.7132 -2.6396 H 0 0 0 0 0 0 | |
| 15160 -1.6319 -1.9310 -3.2202 H 0 0 0 0 0 0 | |
| 15161 -0.6988 -2.2368 -1.7543 H 0 0 0 0 0 0 | |
| 15162 2.9728 -0.9955 0.9881 H 0 0 0 0 0 0 | |
| 15163 5.0565 0.3095 0.9853 H 0 0 0 0 0 0 | |
| 15164 2.9423 3.7401 -0.5172 H 0 0 0 0 0 0 | |
| 15165 1 2 1 0 0 0 | |
| 15166 1 6 2 0 0 0 | |
| 15167 2 3 2 0 0 0 | |
| 15168 2 9 1 0 0 0 | |
| 15169 3 4 1 0 0 0 | |
| 15170 4 5 1 0 0 0 | |
| 15171 4 15 1 0 0 0 | |
| 15172 4 16 1 0 0 0 | |
| 15173 5 6 1 0 0 0 | |
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| 15175 6 8 1 0 0 0 | |
| 15176 7 10 2 0 0 0 | |
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| 15178 8 22 1 0 0 0 | |
| 15179 8 23 1 0 0 0 | |
| 15180 9 24 1 0 0 0 | |
| 15181 9 25 1 0 0 0 | |
| 15182 10 11 1 0 0 0 | |
| 15183 10 26 1 0 0 0 | |
| 15184 11 12 2 0 0 0 | |
| 15185 11 17 1 0 0 0 | |
| 15186 12 13 1 0 0 0 | |
| 15187 12 20 1 0 0 0 | |
| 15188 13 14 2 0 0 0 | |
| 15189 13 27 1 0 0 0 | |
| 15190 14 28 1 0 0 0 | |
| 15191 15 29 1 0 0 0 | |
| 15192 15 30 1 0 0 0 | |
| 15193 15 31 1 0 0 0 | |
| 15194 16 32 1 0 0 0 | |
| 15195 16 33 1 0 0 0 | |
| 15196 16 34 1 0 0 0 | |
| 15197 17 18 2 0 0 0 | |
| 15198 17 35 1 0 0 0 | |
| 15199 18 19 1 0 0 0 | |
| 15200 18 36 1 0 0 0 | |
| 15201 19 20 2 0 0 0 | |
| 15202 19 21 1 0 0 0 | |
| 15203 20 37 1 0 0 0 | |
| 15204 M END | |
| 15205 > <Name> | |
| 15206 6-61 | |
| 15207 | |
| 15208 > <Family> | |
| 15209 B | |
| 15210 | |
| 15211 > <PC_uM> | |
| 15212 4.400000 | |
| 15213 | |
| 15214 > <TG_uM> | |
| 15215 1.300000 | |
| 15216 | |
| 15217 > <RL_uM> | |
| 15218 9.100000 | |
| 15219 | |
| 15220 > <set> | |
| 15221 0 | |
| 15222 | |
| 15223 $$$$ | |
| 15224 6-62 | |
| 15225 Cerius2 12180216023D 1 1.00000 | |
| 15226 Structure written by MMmdl. | |
| 15227 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 15228 -3.5138 -1.7912 1.1490 N 0 0 0 0 0 0 | |
| 15229 -3.8353 -2.4608 0.0150 C 0 0 0 0 0 0 | |
| 15230 -3.3369 -2.2271 -1.1437 N 0 0 0 0 0 0 | |
| 15231 -2.3582 -1.1445 -1.2861 C 0 0 0 0 0 0 | |
| 15232 -1.8568 -0.5934 -0.0222 N 0 0 0 0 0 0 | |
| 15233 -2.5522 -0.9255 1.1068 C 0 0 0 0 0 0 | |
| 15234 -0.6785 0.1722 -0.0224 C 0 0 0 0 0 0 | |
| 15235 -2.2261 -0.2893 2.2558 N 0 0 0 0 0 0 | |
| 15236 -4.7486 -3.4419 0.1380 N 0 0 0 0 0 0 | |
| 15237 0.5303 -0.3911 0.4118 C 0 0 0 0 0 0 | |
| 15238 1.7309 0.3412 0.4261 C 0 0 0 0 0 0 | |
| 15239 1.7453 1.6939 0.0065 C 0 0 0 0 0 0 | |
| 15240 0.5134 2.2527 -0.4102 C 0 0 0 0 0 0 | |
| 15241 -0.6719 1.5078 -0.4198 C 0 0 0 0 0 0 | |
| 15242 -3.0768 -0.0558 -2.1018 C 0 0 0 0 0 0 | |
| 15243 -1.2252 -1.7549 -2.1327 C 0 0 0 0 0 0 | |
| 15244 2.9161 -0.2713 0.8567 C 0 0 0 0 0 0 | |
| 15245 4.1195 0.4310 0.8790 C 0 0 0 0 0 0 | |
| 15246 4.1574 1.7618 0.4702 C 0 0 0 0 0 0 | |
| 15247 2.9834 2.3986 0.0352 C 0 0 0 0 0 0 | |
| 15248 5.6911 2.5647 0.5276 Cl 0 0 0 0 0 0 | |
| 15249 3.0489 4.0652 -0.4735 Cl 0 0 0 0 0 0 | |
| 15250 -1.5258 0.4399 2.3057 H 0 0 0 0 0 0 | |
| 15251 -2.7232 -0.4962 3.1148 H 0 0 0 0 0 0 | |
| 15252 -5.0399 -3.9867 -0.6636 H 0 0 0 0 0 0 | |
| 15253 -5.1658 -3.6568 1.0347 H 0 0 0 0 0 0 | |
| 15254 0.5308 -1.4312 0.7400 H 0 0 0 0 0 0 | |
| 15255 0.4519 3.2913 -0.7324 H 0 0 0 0 0 0 | |
| 15256 -1.5936 1.9997 -0.7234 H 0 0 0 0 0 0 | |
| 15257 -2.3860 0.7065 -2.4739 H 0 0 0 0 0 0 | |
| 15258 -3.8432 0.4463 -1.4998 H 0 0 0 0 0 0 | |
| 15259 -3.5797 -0.4844 -2.9773 H 0 0 0 0 0 0 | |
| 15260 -0.4931 -1.0055 -2.4523 H 0 0 0 0 0 0 | |
| 15261 -1.6212 -2.2254 -3.0410 H 0 0 0 0 0 0 | |
| 15262 -0.6924 -2.5327 -1.5728 H 0 0 0 0 0 0 | |
| 15263 2.9151 -1.3119 1.1818 H 0 0 0 0 0 0 | |
| 15264 5.0228 -0.0719 1.2179 H 0 0 0 0 0 0 | |
| 15265 1 2 1 0 0 0 | |
| 15266 1 6 2 0 0 0 | |
| 15267 2 3 2 0 0 0 | |
| 15268 2 9 1 0 0 0 | |
| 15269 3 4 1 0 0 0 | |
| 15270 4 5 1 0 0 0 | |
| 15271 4 15 1 0 0 0 | |
| 15272 4 16 1 0 0 0 | |
| 15273 5 6 1 0 0 0 | |
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| 15275 6 8 1 0 0 0 | |
| 15276 7 10 2 0 0 0 | |
| 15277 7 14 1 0 0 0 | |
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| 15285 11 17 1 0 0 0 | |
| 15286 12 13 1 0 0 0 | |
| 15287 12 20 1 0 0 0 | |
| 15288 13 14 2 0 0 0 | |
| 15289 13 28 1 0 0 0 | |
| 15290 14 29 1 0 0 0 | |
| 15291 15 30 1 0 0 0 | |
| 15292 15 31 1 0 0 0 | |
| 15293 15 32 1 0 0 0 | |
| 15294 16 33 1 0 0 0 | |
| 15295 16 34 1 0 0 0 | |
| 15296 16 35 1 0 0 0 | |
| 15297 17 18 2 0 0 0 | |
| 15298 17 36 1 0 0 0 | |
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| 15300 18 37 1 0 0 0 | |
| 15301 19 20 2 0 0 0 | |
| 15302 19 21 1 0 0 0 | |
| 15303 20 22 1 0 0 0 | |
| 15304 M END | |
| 15305 > <Name> | |
| 15306 6-62 | |
| 15307 | |
| 15308 > <Family> | |
| 15309 B | |
| 15310 | |
| 15311 > <PC_uM> | |
| 15312 3.000000 | |
| 15313 | |
| 15314 > <TG_uM> | |
| 15315 1.400000 | |
| 15316 | |
| 15317 > <RL_uM> | |
| 15318 3.100000 | |
| 15319 | |
| 15320 > <set> | |
| 15321 0 | |
| 15322 | |
| 15323 $$$$ | |
| 15324 6-63 | |
| 15325 Cerius2 12180216023D 1 1.00000 | |
| 15326 Structure written by MMmdl. | |
| 15327 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 15328 -3.5255 -1.7915 1.1489 N 0 0 0 0 0 0 | |
| 15329 -3.8564 -2.4517 0.0121 C 0 0 0 0 0 0 | |
| 15330 -3.3570 -2.2181 -1.1460 N 0 0 0 0 0 0 | |
| 15331 -2.3656 -1.1467 -1.2849 C 0 0 0 0 0 0 | |
| 15332 -1.8611 -0.6017 -0.0197 N 0 0 0 0 0 0 | |
| 15333 -2.5569 -0.9336 1.1091 C 0 0 0 0 0 0 | |
| 15334 -0.6829 0.1644 -0.0198 C 0 0 0 0 0 0 | |
| 15335 -2.2228 -0.3068 2.2608 N 0 0 0 0 0 0 | |
| 15336 -4.7807 -3.4229 0.1316 N 0 0 0 0 0 0 | |
| 15337 0.5298 -0.4041 0.3980 C 0 0 0 0 0 0 | |
| 15338 1.7297 0.3299 0.4127 C 0 0 0 0 0 0 | |
| 15339 1.7330 1.6871 0.0103 C 0 0 0 0 0 0 | |
| 15340 0.5011 2.2532 -0.3895 C 0 0 0 0 0 0 | |
| 15341 -0.6822 1.5062 -0.3993 C 0 0 0 0 0 0 | |
| 15342 -3.0694 -0.0500 -2.1029 C 0 0 0 0 0 0 | |
| 15343 -1.2367 -1.7695 -2.1278 C 0 0 0 0 0 0 | |
| 15344 2.9251 -0.2797 0.8254 C 0 0 0 0 0 0 | |
| 15345 4.1192 0.4372 0.8420 C 0 0 0 0 0 0 | |
| 15346 4.1471 1.7686 0.4507 C 0 0 0 0 0 0 | |
| 15347 2.9657 2.3898 0.0390 C 0 0 0 0 0 0 | |
| 15348 3.0814 4.0547 -0.4340 Cl 0 0 0 0 0 0 | |
| 15349 5.5720 -0.3346 1.3512 Cl 0 0 0 0 0 0 | |
| 15350 -1.5151 0.4151 2.3137 H 0 0 0 0 0 0 | |
| 15351 -2.7202 -0.5139 3.1195 H 0 0 0 0 0 0 | |
| 15352 -5.0790 -3.9608 -0.6720 H 0 0 0 0 0 0 | |
| 15353 -5.1993 -3.6369 1.0280 H 0 0 0 0 0 0 | |
| 15354 0.5340 -1.4482 0.7128 H 0 0 0 0 0 0 | |
| 15355 0.4409 3.2963 -0.6968 H 0 0 0 0 0 0 | |
| 15356 -1.6075 1.9996 -0.6892 H 0 0 0 0 0 0 | |
| 15357 -2.3691 0.7058 -2.4708 H 0 0 0 0 0 0 | |
| 15358 -3.8333 0.4591 -1.5036 H 0 0 0 0 0 0 | |
| 15359 -3.5726 -0.4725 -2.9812 H 0 0 0 0 0 0 | |
| 15360 -0.4960 -1.0280 -2.4461 H 0 0 0 0 0 0 | |
| 15361 -1.6352 -2.2366 -3.0367 H 0 0 0 0 0 0 | |
| 15362 -0.7137 -2.5522 -1.5655 H 0 0 0 0 0 0 | |
| 15363 2.9263 -1.3233 1.1367 H 0 0 0 0 0 0 | |
| 15364 5.0821 2.3223 0.4658 H 0 0 0 0 0 0 | |
| 15365 1 2 1 0 0 0 | |
| 15366 1 6 2 0 0 0 | |
| 15367 2 3 2 0 0 0 | |
| 15368 2 9 1 0 0 0 | |
| 15369 3 4 1 0 0 0 | |
| 15370 4 5 1 0 0 0 | |
| 15371 4 15 1 0 0 0 | |
| 15372 4 16 1 0 0 0 | |
| 15373 5 6 1 0 0 0 | |
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| 15375 6 8 1 0 0 0 | |
| 15376 7 10 2 0 0 0 | |
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| 15379 8 24 1 0 0 0 | |
| 15380 9 25 1 0 0 0 | |
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| 15384 11 12 2 0 0 0 | |
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| 15389 13 28 1 0 0 0 | |
| 15390 14 29 1 0 0 0 | |
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| 15401 19 20 2 0 0 0 | |
| 15402 19 37 1 0 0 0 | |
| 15403 20 21 1 0 0 0 | |
| 15404 M END | |
| 15405 > <Name> | |
| 15406 6-63 | |
| 15407 | |
| 15408 > <Family> | |
| 15409 B | |
| 15410 | |
| 15411 > <PC_uM> | |
| 15412 0.840000 | |
| 15413 | |
| 15414 > <TG_uM> | |
| 15415 0.410000 | |
| 15416 | |
| 15417 > <RL_uM> | |
| 15418 1.200000 | |
| 15419 | |
| 15420 > <set> | |
| 15421 0 | |
| 15422 | |
| 15423 $$$$ | |
| 15424 1-137187 | |
| 15425 Cerius2 12180216023D 1 1.00000 | |
| 15426 Structure written by MMmdl. | |
| 15427 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 15428 -3.4866 -0.7957 -0.2274 N 0 0 0 0 0 0 | |
| 15429 -3.3615 -2.0997 -0.0158 C 0 0 0 0 0 0 | |
| 15430 -2.1994 -2.7045 0.1895 N 0 0 0 0 0 0 | |
| 15431 -1.0816 -1.9320 0.1698 C 0 0 0 0 0 0 | |
| 15432 -1.0544 -0.5513 -0.0466 C 0 0 0 0 0 0 | |
| 15433 -2.3650 -0.0422 -0.2490 C 0 0 0 0 0 0 | |
| 15434 0.2319 0.1460 -0.0429 C 0 0 0 0 0 0 | |
| 15435 1.4369 -0.5958 -0.0918 C 0 0 0 0 0 0 | |
| 15436 2.7036 0.0245 -0.1134 C 0 0 0 0 0 0 | |
| 15437 2.8280 1.4081 -0.0660 C 0 0 0 0 0 0 | |
| 15438 1.6732 2.1717 -0.0077 C 0 0 0 0 0 0 | |
| 15439 0.4109 1.5515 -0.0009 C 0 0 0 0 0 0 | |
| 15440 -4.4877 -2.8615 -0.0014 N 0 0 0 0 0 0 | |
| 15441 -2.6263 1.2998 -0.4923 N 0 0 0 0 0 0 | |
| 15442 1.3809 -2.1008 -0.2284 C 0 0 0 0 0 0 | |
| 15443 0.1894 -2.6639 0.5242 C 0 0 0 0 0 0 | |
| 15444 4.1098 1.8786 -0.0862 O 0 0 0 0 0 0 | |
| 15445 4.2729 3.2957 -0.0421 C 0 0 0 0 0 0 | |
| 15446 3.6032 -0.5877 -0.1755 H 0 0 0 0 0 0 | |
| 15447 1.7016 3.2576 0.0356 H 0 0 0 0 0 0 | |
| 15448 -0.4380 2.2245 0.0681 H 0 0 0 0 0 0 | |
| 15449 -4.4172 -3.8552 0.1604 H 0 0 0 0 0 0 | |
| 15450 -5.3867 -2.4284 -0.1518 H 0 0 0 0 0 0 | |
| 15451 -2.5000 1.9046 0.3161 H 0 0 0 0 0 0 | |
| 15452 -2.1454 1.6819 -1.3042 H 0 0 0 0 0 0 | |
| 15453 2.2971 -2.5614 0.1595 H 0 0 0 0 0 0 | |
| 15454 1.3118 -2.3454 -1.2960 H 0 0 0 0 0 0 | |
| 15455 0.0875 -3.7324 0.3009 H 0 0 0 0 0 0 | |
| 15456 0.3430 -2.5695 1.6069 H 0 0 0 0 0 0 | |
| 15457 5.3461 3.5076 -0.0665 H 0 0 0 0 0 0 | |
| 15458 3.8716 3.7088 0.8891 H 0 0 0 0 0 0 | |
| 15459 3.8182 3.7713 -0.9172 H 0 0 0 0 0 0 | |
| 15460 1 2 2 0 0 0 | |
| 15461 1 6 1 0 0 0 | |
| 15462 2 3 1 0 0 0 | |
| 15463 2 13 1 0 0 0 | |
| 15464 3 4 2 0 0 0 | |
| 15465 4 5 1 0 0 0 | |
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| 15467 5 6 2 0 0 0 | |
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| 15469 6 14 1 0 0 0 | |
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| 15471 7 12 1 0 0 0 | |
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| 15475 9 19 1 0 0 0 | |
| 15476 10 11 1 0 0 0 | |
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| 15478 11 12 2 0 0 0 | |
| 15479 11 20 1 0 0 0 | |
| 15480 12 21 1 0 0 0 | |
| 15481 13 22 1 0 0 0 | |
| 15482 13 23 1 0 0 0 | |
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| 15491 18 30 1 0 0 0 | |
| 15492 18 31 1 0 0 0 | |
| 15493 18 32 1 0 0 0 | |
| 15494 M END | |
| 15495 > <Name> | |
| 15496 1-137187 | |
| 15497 | |
| 15498 > <Family> | |
| 15499 C | |
| 15500 | |
| 15501 > <PC_uM> | |
| 15502 6.200000 | |
| 15503 | |
| 15504 > <TG_uM> | |
| 15505 2.500000 | |
| 15506 | |
| 15507 > <RL_uM> | |
| 15508 1.250000 | |
| 15509 | |
| 15510 > <set> | |
| 15511 1 | |
| 15512 | |
| 15513 $$$$ | |
| 15514 1-137188 | |
| 15515 Cerius2 12180216023D 1 1.00000 | |
| 15516 Structure written by MMmdl. | |
| 15517 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 15518 -3.3948 -0.9644 -0.4338 N 0 0 0 0 0 0 | |
| 15519 -3.2426 -2.2780 -0.3241 C 0 0 0 0 0 0 | |
| 15520 -2.0725 -2.8699 -0.1283 N 0 0 0 0 0 0 | |
| 15521 -0.9755 -2.0721 -0.0454 C 0 0 0 0 0 0 | |
| 15522 -0.9768 -0.6777 -0.1463 C 0 0 0 0 0 0 | |
| 15523 -2.2932 -0.1854 -0.3550 C 0 0 0 0 0 0 | |
| 15524 0.2907 0.0469 -0.0380 C 0 0 0 0 0 0 | |
| 15525 1.5135 -0.6601 -0.1086 C 0 0 0 0 0 0 | |
| 15526 2.7634 -0.0140 -0.0327 C 0 0 0 0 0 0 | |
| 15527 2.8574 1.3676 0.1414 C 0 0 0 0 0 0 | |
| 15528 1.6751 2.1119 0.2199 C 0 0 0 0 0 0 | |
| 15529 0.4311 1.4488 0.1313 C 0 0 0 0 0 0 | |
| 15530 -4.3483 -3.0647 -0.4109 N 0 0 0 0 0 0 | |
| 15531 -2.5829 1.1649 -0.4998 N 0 0 0 0 0 0 | |
| 15532 1.5001 -2.1490 -0.3749 C 0 0 0 0 0 0 | |
| 15533 0.3021 -2.8011 0.2899 C 0 0 0 0 0 0 | |
| 15534 4.2115 2.0171 0.2217 C 0 0 0 0 0 0 | |
| 15535 1.7012 3.6057 0.4125 C 0 0 0 0 0 0 | |
| 15536 3.6747 -0.6077 -0.1177 H 0 0 0 0 0 0 | |
| 15537 -0.4516 2.0734 0.2298 H 0 0 0 0 0 0 | |
| 15538 -4.2570 -4.0663 -0.3280 H 0 0 0 0 0 0 | |
| 15539 -5.2529 -2.6420 -0.5572 H 0 0 0 0 0 0 | |
| 15540 -2.5103 1.7044 0.3596 H 0 0 0 0 0 0 | |
| 15541 -2.0813 1.6248 -1.2570 H 0 0 0 0 0 0 | |
| 15542 2.4158 -2.6204 0.0011 H 0 0 0 0 0 0 | |
| 15543 1.4687 -2.3026 -1.4611 H 0 0 0 0 0 0 | |
| 15544 0.2351 -3.8494 -0.0240 H 0 0 0 0 0 0 | |
| 15545 0.4198 -2.7934 1.3812 H 0 0 0 0 0 0 | |
| 15546 4.3080 2.5865 1.1515 H 0 0 0 0 0 0 | |
| 15547 4.3629 2.6838 -0.6330 H 0 0 0 0 0 0 | |
| 15548 5.0154 1.2734 0.2101 H 0 0 0 0 0 0 | |
| 15549 0.6942 4.0349 0.3808 H 0 0 0 0 0 0 | |
| 15550 2.2830 4.0830 -0.3824 H 0 0 0 0 0 0 | |
| 15551 2.1379 3.8535 1.3851 H 0 0 0 0 0 0 | |
| 15552 1 2 2 0 0 0 | |
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| 15584 17 31 1 0 0 0 | |
| 15585 18 32 1 0 0 0 | |
| 15586 18 33 1 0 0 0 | |
| 15587 18 34 1 0 0 0 | |
| 15588 M END | |
| 15589 > <Name> | |
| 15590 1-137188 | |
| 15591 | |
| 15592 > <Family> | |
| 15593 C | |
| 15594 | |
| 15595 > <PC_uM> | |
| 15596 0.590000 | |
| 15597 | |
| 15598 > <TG_uM> | |
| 15599 0.038000 | |
| 15600 | |
| 15601 > <RL_uM> | |
| 15602 0.036000 | |
| 15603 | |
| 15604 > <set> | |
| 15605 1 | |
| 15606 | |
| 15607 $$$$ | |
| 15608 1-137189 | |
| 15609 Cerius2 12180216023D 1 1.00000 | |
| 15610 Structure written by MMmdl. | |
| 15611 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 15612 -3.0388 -0.7685 -0.3220 N 0 0 0 0 0 0 | |
| 15613 -2.9238 -2.0835 -0.1916 C 0 0 0 0 0 0 | |
| 15614 -1.7703 -2.7037 0.0133 N 0 0 0 0 0 0 | |
| 15615 -0.6520 -1.9350 0.0855 C 0 0 0 0 0 0 | |
| 15616 -0.6124 -0.5449 -0.0343 C 0 0 0 0 0 0 | |
| 15617 -1.9155 -0.0200 -0.2552 C 0 0 0 0 0 0 | |
| 15618 0.6775 0.1417 0.0661 C 0 0 0 0 0 0 | |
| 15619 1.8986 -0.5928 -0.0083 C 0 0 0 0 0 0 | |
| 15620 3.1553 0.0563 0.0353 C 0 0 0 0 0 0 | |
| 15621 3.2427 1.4328 0.1966 C 0 0 0 0 0 0 | |
| 15622 2.0774 2.1686 0.2990 C 0 0 0 0 0 0 | |
| 15623 0.8288 1.5410 0.2304 C 0 0 0 0 0 0 | |
| 15624 -4.0507 -2.8406 -0.2662 N 0 0 0 0 0 0 | |
| 15625 -2.1677 1.3339 -0.4266 N 0 0 0 0 0 0 | |
| 15626 1.8184 -2.0883 -0.2488 C 0 0 0 0 0 0 | |
| 15627 0.6028 -2.6911 0.4323 C 0 0 0 0 0 0 | |
| 15628 2.1648 3.8769 0.5099 Cl 0 0 0 0 0 0 | |
| 15629 4.6465 -0.8073 -0.1305 Cl 0 0 0 0 0 0 | |
| 15630 4.2098 1.9260 0.2370 H 0 0 0 0 0 0 | |
| 15631 -0.0362 2.1849 0.3415 H 0 0 0 0 0 0 | |
| 15632 -3.9872 -3.8429 -0.1675 H 0 0 0 0 0 0 | |
| 15633 -4.9433 -2.3954 -0.4195 H 0 0 0 0 0 0 | |
| 15634 -2.1047 1.8879 0.4240 H 0 0 0 0 0 0 | |
| 15635 -1.6511 1.7712 -1.1867 H 0 0 0 0 0 0 | |
| 15636 2.6983 -2.6117 0.1377 H 0 0 0 0 0 0 | |
| 15637 1.7764 -2.2582 -1.3323 H 0 0 0 0 0 0 | |
| 15638 0.5053 -3.7433 0.1399 H 0 0 0 0 0 0 | |
| 15639 0.7246 -2.6653 1.5228 H 0 0 0 0 0 0 | |
| 15640 1 2 2 0 0 0 | |
| 15641 1 6 1 0 0 0 | |
| 15642 2 3 1 0 0 0 | |
| 15643 2 13 1 0 0 0 | |
| 15644 3 4 2 0 0 0 | |
| 15645 4 5 1 0 0 0 | |
| 15646 4 16 1 0 0 0 | |
| 15647 5 6 2 0 0 0 | |
| 15648 5 7 1 0 0 0 | |
| 15649 6 14 1 0 0 0 | |
| 15650 7 8 2 0 0 0 | |
| 15651 7 12 1 0 0 0 | |
| 15652 8 9 1 0 0 0 | |
| 15653 8 15 1 0 0 0 | |
| 15654 9 10 2 0 0 0 | |
| 15655 9 18 1 0 0 0 | |
| 15656 10 11 1 0 0 0 | |
| 15657 10 19 1 0 0 0 | |
| 15658 11 12 2 0 0 0 | |
| 15659 11 17 1 0 0 0 | |
| 15660 12 20 1 0 0 0 | |
| 15661 13 21 1 0 0 0 | |
| 15662 13 22 1 0 0 0 | |
| 15663 14 23 1 0 0 0 | |
| 15664 14 24 1 0 0 0 | |
| 15665 15 16 1 0 0 0 | |
| 15666 15 25 1 0 0 0 | |
| 15667 15 26 1 0 0 0 | |
| 15668 16 27 1 0 0 0 | |
| 15669 16 28 1 0 0 0 | |
| 15670 M END | |
| 15671 > <Name> | |
| 15672 1-137189 | |
| 15673 | |
| 15674 > <Family> | |
| 15675 C | |
| 15676 | |
| 15677 > <PC_uM> | |
| 15678 1.070000 | |
| 15679 | |
| 15680 > <TG_uM> | |
| 15681 0.057000 | |
| 15682 | |
| 15683 > <RL_uM> | |
| 15684 0.022000 | |
| 15685 | |
| 15686 > <set> | |
| 15687 2 | |
| 15688 | |
| 15689 $$$$ | |
| 15690 1-137191 | |
| 15691 Cerius2 12180216023D 1 1.00000 | |
| 15692 Structure written by MMmdl. | |
| 15693 26 28 0 0 0 0 0 0 0 0999 V2000 | |
| 15694 -2.6869 -0.7526 -0.0137 N 0 0 0 0 0 0 | |
| 15695 -2.5425 -2.0690 0.0035 C 0 0 0 0 0 0 | |
| 15696 -1.3671 -2.6821 0.0176 N 0 0 0 0 0 0 | |
| 15697 -0.2632 -1.9282 0.0146 C 0 0 0 0 0 0 | |
| 15698 -0.2538 -0.5225 -0.0027 C 0 0 0 0 0 0 | |
| 15699 -1.5713 0.0038 -0.0167 C 0 0 0 0 0 0 | |
| 15700 1.0385 0.1794 -0.0040 C 0 0 0 0 0 0 | |
| 15701 2.2324 -0.5900 0.0123 C 0 0 0 0 0 0 | |
| 15702 3.5009 0.0151 0.0120 C 0 0 0 0 0 0 | |
| 15703 3.6355 1.3983 -0.0043 C 0 0 0 0 0 0 | |
| 15704 2.4957 2.1816 -0.0204 C 0 0 0 0 0 0 | |
| 15705 1.2277 1.5889 -0.0203 C 0 0 0 0 0 0 | |
| 15706 -3.6633 -2.8392 0.0068 N 0 0 0 0 0 0 | |
| 15707 -1.8511 1.3625 -0.0350 N 0 0 0 0 0 0 | |
| 15708 2.1615 -1.9783 0.0290 C 0 0 0 0 0 0 | |
| 15709 0.9296 -2.6230 0.0299 C 0 0 0 0 0 0 | |
| 15710 2.6403 3.8980 -0.0407 Cl 0 0 0 0 0 0 | |
| 15711 4.4057 -0.5931 0.0246 H 0 0 0 0 0 0 | |
| 15712 4.6254 1.8471 -0.0043 H 0 0 0 0 0 0 | |
| 15713 0.3828 2.2663 -0.0333 H 0 0 0 0 0 0 | |
| 15714 -3.5802 -3.8449 0.0198 H 0 0 0 0 0 0 | |
| 15715 -4.5720 -2.4000 -0.0038 H 0 0 0 0 0 0 | |
| 15716 -1.5566 1.8666 0.7985 H 0 0 0 0 0 0 | |
| 15717 -1.5472 1.8460 -0.8774 H 0 0 0 0 0 0 | |
| 15718 3.0658 -2.5866 0.0416 H 0 0 0 0 0 0 | |
| 15719 0.9143 -3.7126 0.0433 H 0 0 0 0 0 0 | |
| 15720 1 2 2 0 0 0 | |
| 15721 1 6 1 0 0 0 | |
| 15722 2 3 1 0 0 0 | |
| 15723 2 13 1 0 0 0 | |
| 15724 3 4 2 0 0 0 | |
| 15725 4 5 1 0 0 0 | |
| 15726 4 16 1 0 0 0 | |
| 15727 5 6 2 0 0 0 | |
| 15728 5 7 1 0 0 0 | |
| 15729 6 14 1 0 0 0 | |
| 15730 7 8 2 0 0 0 | |
| 15731 7 12 1 0 0 0 | |
| 15732 8 9 1 0 0 0 | |
| 15733 8 15 1 0 0 0 | |
| 15734 9 10 2 0 0 0 | |
| 15735 9 18 1 0 0 0 | |
| 15736 10 11 1 0 0 0 | |
| 15737 10 19 1 0 0 0 | |
| 15738 11 12 2 0 0 0 | |
| 15739 11 17 1 0 0 0 | |
| 15740 12 20 1 0 0 0 | |
| 15741 13 21 1 0 0 0 | |
| 15742 13 22 1 0 0 0 | |
| 15743 14 23 1 0 0 0 | |
| 15744 14 24 1 0 0 0 | |
| 15745 15 16 2 0 0 0 | |
| 15746 15 25 1 0 0 0 | |
| 15747 16 26 1 0 0 0 | |
| 15748 M END | |
| 15749 > <Name> | |
| 15750 1-137191 | |
| 15751 | |
| 15752 > <Family> | |
| 15753 C | |
| 15754 | |
| 15755 > <PC_uM> | |
| 15756 0.120000 | |
| 15757 | |
| 15758 > <TG_uM> | |
| 15759 0.011000 | |
| 15760 | |
| 15761 > <RL_uM> | |
| 15762 0.016000 | |
| 15763 | |
| 15764 > <set> | |
| 15765 0 | |
| 15766 | |
| 15767 $$$$ | |
| 15768 1-137192 | |
| 15769 Cerius2 12180216023D 1 1.00000 | |
| 15770 Structure written by MMmdl. | |
| 15771 29 31 0 0 0 0 0 0 0 0999 V2000 | |
| 15772 -3.3019 -0.4631 -0.0195 N 0 0 0 0 0 0 | |
| 15773 -3.1426 -1.7774 0.0244 C 0 0 0 0 0 0 | |
| 15774 -1.9607 -2.3768 0.0594 N 0 0 0 0 0 0 | |
| 15775 -0.8652 -1.6106 0.0502 C 0 0 0 0 0 0 | |
| 15776 -0.8718 -0.2057 0.0062 C 0 0 0 0 0 0 | |
| 15777 -2.1946 0.3056 -0.0289 C 0 0 0 0 0 0 | |
| 15778 0.4125 0.5104 0.0019 C 0 0 0 0 0 0 | |
| 15779 1.6146 -0.2418 0.0400 C 0 0 0 0 0 0 | |
| 15780 2.8760 0.3815 0.0364 C 0 0 0 0 0 0 | |
| 15781 3.0032 1.7695 -0.0154 C 0 0 0 0 0 0 | |
| 15782 1.8456 2.5358 -0.0374 C 0 0 0 0 0 0 | |
| 15783 0.5866 1.9195 -0.0340 C 0 0 0 0 0 0 | |
| 15784 -4.2549 -2.5600 0.0343 N 0 0 0 0 0 0 | |
| 15785 -2.4891 1.6610 -0.0763 N 0 0 0 0 0 0 | |
| 15786 1.5596 -1.6309 0.0835 C 0 0 0 0 0 0 | |
| 15787 0.3356 -2.2908 0.0881 C 0 0 0 0 0 0 | |
| 15788 4.3551 2.4174 0.0153 C 0 0 0 0 0 0 | |
| 15789 3.7809 -0.2274 0.0737 H 0 0 0 0 0 0 | |
| 15790 1.9024 3.6239 -0.0584 H 0 0 0 0 0 0 | |
| 15791 -0.2611 2.5953 -0.0576 H 0 0 0 0 0 0 | |
| 15792 -4.1606 -3.5643 0.0678 H 0 0 0 0 0 0 | |
| 15793 -5.1683 -2.1314 0.0088 H 0 0 0 0 0 0 | |
| 15794 -2.2035 2.1820 0.7502 H 0 0 0 0 0 0 | |
| 15795 -2.1725 2.1304 -0.9223 H 0 0 0 0 0 0 | |
| 15796 2.4711 -2.2277 0.1143 H 0 0 0 0 0 0 | |
| 15797 0.3332 -3.3799 0.1225 H 0 0 0 0 0 0 | |
| 15798 4.6776 2.5619 1.0510 H 0 0 0 0 0 0 | |
| 15799 4.3349 3.3902 -0.4872 H 0 0 0 0 0 0 | |
| 15800 5.0951 1.7994 -0.5042 H 0 0 0 0 0 0 | |
| 15801 1 2 2 0 0 0 | |
| 15802 1 6 1 0 0 0 | |
| 15803 2 3 1 0 0 0 | |
| 15804 2 13 1 0 0 0 | |
| 15805 3 4 2 0 0 0 | |
| 15806 4 5 1 0 0 0 | |
| 15807 4 16 1 0 0 0 | |
| 15808 5 6 2 0 0 0 | |
| 15809 5 7 1 0 0 0 | |
| 15810 6 14 1 0 0 0 | |
| 15811 7 8 2 0 0 0 | |
| 15812 7 12 1 0 0 0 | |
| 15813 8 9 1 0 0 0 | |
| 15814 8 15 1 0 0 0 | |
| 15815 9 10 2 0 0 0 | |
| 15816 9 18 1 0 0 0 | |
| 15817 10 11 1 0 0 0 | |
| 15818 10 17 1 0 0 0 | |
| 15819 11 12 2 0 0 0 | |
| 15820 11 19 1 0 0 0 | |
| 15821 12 20 1 0 0 0 | |
| 15822 13 21 1 0 0 0 | |
| 15823 13 22 1 0 0 0 | |
| 15824 14 23 1 0 0 0 | |
| 15825 14 24 1 0 0 0 | |
| 15826 15 16 2 0 0 0 | |
| 15827 15 25 1 0 0 0 | |
| 15828 16 26 1 0 0 0 | |
| 15829 17 27 1 0 0 0 | |
| 15830 17 28 1 0 0 0 | |
| 15831 17 29 1 0 0 0 | |
| 15832 M END | |
| 15833 > <Name> | |
| 15834 1-137192 | |
| 15835 | |
| 15836 > <Family> | |
| 15837 C | |
| 15838 | |
| 15839 > <PC_uM> | |
| 15840 0.460000 | |
| 15841 | |
| 15842 > <TG_uM> | |
| 15843 0.052000 | |
| 15844 | |
| 15845 > <RL_uM> | |
| 15846 0.060000 | |
| 15847 | |
| 15848 > <set> | |
| 15849 2 | |
| 15850 | |
| 15851 $$$$ | |
| 15852 6-50 | |
| 15853 Cerius2 12180216023D 1 1.00000 | |
| 15854 Structure written by MMmdl. | |
| 15855 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 15856 -2.5876 -0.3590 0.0114 N 0 0 0 0 0 0 | |
| 15857 -2.4291 -1.6732 -0.0156 C 0 0 0 0 0 0 | |
| 15858 -1.2519 -2.2777 -0.0369 N 0 0 0 0 0 0 | |
| 15859 -0.1613 -1.5301 -0.0393 C 0 0 0 0 0 0 | |
| 15860 -0.1728 -0.1335 -0.0299 C 0 0 0 0 0 0 | |
| 15861 -1.4811 0.4009 0.0132 C 0 0 0 0 0 0 | |
| 15862 0.9664 -2.2323 -0.0496 N 0 0 0 0 0 0 | |
| 15863 2.1668 -1.6073 -0.0299 C 0 0 0 0 0 0 | |
| 15864 2.2916 -0.2200 -0.0041 C 0 0 0 0 0 0 | |
| 15865 1.1063 0.5420 -0.0508 C 0 0 0 0 0 0 | |
| 15866 3.6604 0.4220 0.0179 C 0 0 0 0 0 0 | |
| 15867 3.6390 1.8905 0.4209 C 0 0 0 0 0 0 | |
| 15868 2.5836 2.6190 -0.3862 C 0 0 0 0 0 0 | |
| 15869 1.1973 2.0563 -0.0781 C 0 0 0 0 0 0 | |
| 15870 -1.7531 1.7604 0.0518 N 0 0 0 0 0 0 | |
| 15871 -3.5460 -2.4503 -0.0183 N 0 0 0 0 0 0 | |
| 15872 3.3646 -2.5160 -0.0303 C 0 0 0 0 0 0 | |
| 15873 4.0981 0.3269 -0.9838 H 0 0 0 0 0 0 | |
| 15874 4.3163 -0.1051 0.7200 H 0 0 0 0 0 0 | |
| 15875 4.6252 2.3359 0.2492 H 0 0 0 0 0 0 | |
| 15876 3.4222 1.9867 1.4922 H 0 0 0 0 0 0 | |
| 15877 2.7994 2.5127 -1.4572 H 0 0 0 0 0 0 | |
| 15878 2.6038 3.6915 -0.1620 H 0 0 0 0 0 0 | |
| 15879 0.8761 2.4344 0.8998 H 0 0 0 0 0 0 | |
| 15880 0.5308 2.4543 -0.8483 H 0 0 0 0 0 0 | |
| 15881 -1.3691 2.2523 0.8551 H 0 0 0 0 0 0 | |
| 15882 -1.5411 2.2626 -0.8070 H 0 0 0 0 0 0 | |
| 15883 -3.4595 -3.4558 -0.0369 H 0 0 0 0 0 0 | |
| 15884 -4.4570 -2.0157 -0.0004 H 0 0 0 0 0 0 | |
| 15885 4.0340 -2.2721 -0.8609 H 0 0 0 0 0 0 | |
| 15886 3.0578 -3.5608 -0.1486 H 0 0 0 0 0 0 | |
| 15887 3.9067 -2.4324 0.9164 H 0 0 0 0 0 0 | |
| 15888 1 2 2 0 0 0 | |
| 15889 1 6 1 0 0 0 | |
| 15890 2 3 1 0 0 0 | |
| 15891 2 16 1 0 0 0 | |
| 15892 3 4 2 0 0 0 | |
| 15893 4 5 1 0 0 0 | |
| 15894 4 7 1 0 0 0 | |
| 15895 5 6 2 0 0 0 | |
| 15896 5 10 1 0 0 0 | |
| 15897 6 15 1 0 0 0 | |
| 15898 7 8 2 0 0 0 | |
| 15899 8 9 1 0 0 0 | |
| 15900 8 17 1 0 0 0 | |
| 15901 9 10 2 0 0 0 | |
| 15902 9 11 1 0 0 0 | |
| 15903 10 14 1 0 0 0 | |
| 15904 11 12 1 0 0 0 | |
| 15905 11 18 1 0 0 0 | |
| 15906 11 19 1 0 0 0 | |
| 15907 12 13 1 0 0 0 | |
| 15908 12 20 1 0 0 0 | |
| 15909 12 21 1 0 0 0 | |
| 15910 13 14 1 0 0 0 | |
| 15911 13 22 1 0 0 0 | |
| 15912 13 23 1 0 0 0 | |
| 15913 14 24 1 0 0 0 | |
| 15914 14 25 1 0 0 0 | |
| 15915 15 26 1 0 0 0 | |
| 15916 15 27 1 0 0 0 | |
| 15917 16 28 1 0 0 0 | |
| 15918 16 29 1 0 0 0 | |
| 15919 17 30 1 0 0 0 | |
| 15920 17 31 1 0 0 0 | |
| 15921 17 32 1 0 0 0 | |
| 15922 M END | |
| 15923 > <Name> | |
| 15924 6-50 | |
| 15925 | |
| 15926 > <Family> | |
| 15927 D | |
| 15928 | |
| 15929 > <PC_uM> | |
| 15930 1.000000 | |
| 15931 | |
| 15932 > <TG_uM> | |
| 15933 N/A | |
| 15934 | |
| 15935 > <RL_uM> | |
| 15936 0.062000 | |
| 15937 | |
| 15938 > <set> | |
| 15939 1 | |
| 15940 | |
| 15941 $$$$ | |
| 15942 6-51 | |
| 15943 Cerius2 12180216023D 1 1.00000 | |
| 15944 Structure written by MMmdl. | |
| 15945 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 15946 -2.9767 -0.4050 -0.2418 N 0 0 0 0 0 0 | |
| 15947 -2.7741 -1.7134 -0.2425 C 0 0 0 0 0 0 | |
| 15948 -1.5777 -2.2779 -0.2770 N 0 0 0 0 0 0 | |
| 15949 -0.5136 -1.4939 -0.3217 C 0 0 0 0 0 0 | |
| 15950 -0.5720 -0.0997 -0.3441 C 0 0 0 0 0 0 | |
| 15951 -1.8969 0.3912 -0.2829 C 0 0 0 0 0 0 | |
| 15952 0.6367 -2.1569 -0.3420 N 0 0 0 0 0 0 | |
| 15953 1.8195 -1.4953 -0.3647 C 0 0 0 0 0 0 | |
| 15954 1.8971 -0.1029 -0.3730 C 0 0 0 0 0 0 | |
| 15955 0.6836 0.6167 -0.4105 C 0 0 0 0 0 0 | |
| 15956 3.2389 0.5944 -0.3989 C 0 0 0 0 0 0 | |
| 15957 3.1715 2.0696 -0.0271 C 0 0 0 0 0 0 | |
| 15958 2.0742 2.7395 -0.8280 C 0 0 0 0 0 0 | |
| 15959 0.7178 2.1326 -0.4764 C 0 0 0 0 0 0 | |
| 15960 -2.2147 1.7412 -0.2686 N 0 0 0 0 0 0 | |
| 15961 -3.8635 -2.5276 -0.2021 N 0 0 0 0 0 0 | |
| 15962 3.0395 -2.3871 -0.3609 C 0 0 0 0 0 0 | |
| 15963 3.4734 -2.7497 1.0521 C 0 0 0 0 0 0 | |
| 15964 3.6549 0.4950 -1.4095 H 0 0 0 0 0 0 | |
| 15965 3.9337 0.1126 0.2971 H 0 0 0 0 0 0 | |
| 15966 4.1367 2.5470 -0.2295 H 0 0 0 0 0 0 | |
| 15967 2.9731 2.1819 1.0462 H 0 0 0 0 0 0 | |
| 15968 2.2715 2.6158 -1.9006 H 0 0 0 0 0 0 | |
| 15969 2.0586 3.8169 -0.6288 H 0 0 0 0 0 0 | |
| 15970 0.4031 2.5228 0.4989 H 0 0 0 0 0 0 | |
| 15971 0.0210 2.4862 -1.2415 H 0 0 0 0 0 0 | |
| 15972 -1.8305 2.2646 0.5144 H 0 0 0 0 0 0 | |
| 15973 -2.0401 2.2303 -1.1432 H 0 0 0 0 0 0 | |
| 15974 -3.7429 -3.5297 -0.2002 H 0 0 0 0 0 0 | |
| 15975 -4.7882 -2.1237 -0.1739 H 0 0 0 0 0 0 | |
| 15976 3.8671 -1.9271 -0.9109 H 0 0 0 0 0 0 | |
| 15977 2.8001 -3.3093 -0.9056 H 0 0 0 0 0 0 | |
| 15978 4.3496 -3.4051 1.0219 H 0 0 0 0 0 0 | |
| 15979 2.6753 -3.2760 1.5869 H 0 0 0 0 0 0 | |
| 15980 3.7342 -1.8605 1.6347 H 0 0 0 0 0 0 | |
| 15981 1 2 2 0 0 0 | |
| 15982 1 6 1 0 0 0 | |
| 15983 2 3 1 0 0 0 | |
| 15984 2 16 1 0 0 0 | |
| 15985 3 4 2 0 0 0 | |
| 15986 4 5 1 0 0 0 | |
| 15987 4 7 1 0 0 0 | |
| 15988 5 6 2 0 0 0 | |
| 15989 5 10 1 0 0 0 | |
| 15990 6 15 1 0 0 0 | |
| 15991 7 8 2 0 0 0 | |
| 15992 8 9 1 0 0 0 | |
| 15993 8 17 1 0 0 0 | |
| 15994 9 10 2 0 0 0 | |
| 15995 9 11 1 0 0 0 | |
| 15996 10 14 1 0 0 0 | |
| 15997 11 12 1 0 0 0 | |
| 15998 11 19 1 0 0 0 | |
| 15999 11 20 1 0 0 0 | |
| 16000 12 13 1 0 0 0 | |
| 16001 12 21 1 0 0 0 | |
| 16002 12 22 1 0 0 0 | |
| 16003 13 14 1 0 0 0 | |
| 16004 13 23 1 0 0 0 | |
| 16005 13 24 1 0 0 0 | |
| 16006 14 25 1 0 0 0 | |
| 16007 14 26 1 0 0 0 | |
| 16008 15 27 1 0 0 0 | |
| 16009 15 28 1 0 0 0 | |
| 16010 16 29 1 0 0 0 | |
| 16011 16 30 1 0 0 0 | |
| 16012 17 18 1 0 0 0 | |
| 16013 17 31 1 0 0 0 | |
| 16014 17 32 1 0 0 0 | |
| 16015 18 33 1 0 0 0 | |
| 16016 18 34 1 0 0 0 | |
| 16017 18 35 1 0 0 0 | |
| 16018 M END | |
| 16019 > <Name> | |
| 16020 6-51 | |
| 16021 | |
| 16022 > <Family> | |
| 16023 D | |
| 16024 | |
| 16025 > <PC_uM> | |
| 16026 >30 | |
| 16027 | |
| 16028 > <TG_uM> | |
| 16029 N/A | |
| 16030 | |
| 16031 > <RL_uM> | |
| 16032 0.180000 | |
| 16033 | |
| 16034 > <set> | |
| 16035 0 | |
| 16036 | |
| 16037 $$$$ | |
| 16038 6-52 | |
| 16039 Cerius2 12180216023D 1 1.00000 | |
| 16040 Structure written by MMmdl. | |
| 16041 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 16042 -2.8688 -0.8095 -0.3824 N 0 0 0 0 0 0 | |
| 16043 -2.5488 -2.0741 -0.1563 C 0 0 0 0 0 0 | |
| 16044 -1.3075 -2.5090 -0.0089 N 0 0 0 0 0 0 | |
| 16045 -0.3195 -1.6353 -0.0993 C 0 0 0 0 0 0 | |
| 16046 -0.5030 -0.2749 -0.3511 C 0 0 0 0 0 0 | |
| 16047 -1.8671 0.0793 -0.4701 C 0 0 0 0 0 0 | |
| 16048 0.8801 -2.1737 0.0727 N 0 0 0 0 0 0 | |
| 16049 1.9883 -1.4061 0.0400 C 0 0 0 0 0 0 | |
| 16050 1.9469 -0.0302 -0.1874 C 0 0 0 0 0 0 | |
| 16051 0.6827 0.5478 -0.4375 C 0 0 0 0 0 0 | |
| 16052 3.2155 0.7955 -0.2121 C 0 0 0 0 0 0 | |
| 16053 2.9796 2.2974 -0.1148 C 0 0 0 0 0 0 | |
| 16054 1.9092 2.7049 -1.1050 C 0 0 0 0 0 0 | |
| 16055 0.5864 2.0284 -0.7549 C 0 0 0 0 0 0 | |
| 16056 -2.3056 1.3750 -0.6977 N 0 0 0 0 0 0 | |
| 16057 -3.5584 -2.9818 -0.0668 N 0 0 0 0 0 0 | |
| 16058 3.5403 -2.2792 0.2692 S 0 0 0 0 0 0 | |
| 16059 2.9512 -3.9190 0.7798 C 0 0 0 0 0 0 | |
| 16060 3.7497 0.5754 -1.1452 H 0 0 0 0 0 0 | |
| 16061 3.8670 0.5189 0.6247 H 0 0 0 0 0 0 | |
| 16062 3.9133 2.8327 -0.3201 H 0 0 0 0 0 0 | |
| 16063 2.6694 2.5669 0.9026 H 0 0 0 0 0 0 | |
| 16064 2.2168 2.4226 -2.1201 H 0 0 0 0 0 0 | |
| 16065 1.7792 3.7929 -1.1015 H 0 0 0 0 0 0 | |
| 16066 0.1527 2.5362 0.1149 H 0 0 0 0 0 0 | |
| 16067 -0.0682 2.1808 -1.6175 H 0 0 0 0 0 0 | |
| 16068 -2.0429 2.0499 0.0166 H 0 0 0 0 0 0 | |
| 16069 -2.1002 1.7397 -1.6247 H 0 0 0 0 0 0 | |
| 16070 -3.3473 -3.9535 0.1062 H 0 0 0 0 0 0 | |
| 16071 -4.5148 -2.6774 -0.1741 H 0 0 0 0 0 0 | |
| 16072 3.8157 -4.5518 0.9987 H 0 0 0 0 0 0 | |
| 16073 2.3757 -4.3920 -0.0207 H 0 0 0 0 0 0 | |
| 16074 2.3410 -3.8472 1.6843 H 0 0 0 0 0 0 | |
| 16075 1 2 2 0 0 0 | |
| 16076 1 6 1 0 0 0 | |
| 16077 2 3 1 0 0 0 | |
| 16078 2 16 1 0 0 0 | |
| 16079 3 4 2 0 0 0 | |
| 16080 4 5 1 0 0 0 | |
| 16081 4 7 1 0 0 0 | |
| 16082 5 6 2 0 0 0 | |
| 16083 5 10 1 0 0 0 | |
| 16084 6 15 1 0 0 0 | |
| 16085 7 8 2 0 0 0 | |
| 16086 8 9 1 0 0 0 | |
| 16087 8 17 1 0 0 0 | |
| 16088 9 10 2 0 0 0 | |
| 16089 9 11 1 0 0 0 | |
| 16090 10 14 1 0 0 0 | |
| 16091 11 12 1 0 0 0 | |
| 16092 11 19 1 0 0 0 | |
| 16093 11 20 1 0 0 0 | |
| 16094 12 13 1 0 0 0 | |
| 16095 12 21 1 0 0 0 | |
| 16096 12 22 1 0 0 0 | |
| 16097 13 14 1 0 0 0 | |
| 16098 13 23 1 0 0 0 | |
| 16099 13 24 1 0 0 0 | |
| 16100 14 25 1 0 0 0 | |
| 16101 14 26 1 0 0 0 | |
| 16102 15 27 1 0 0 0 | |
| 16103 15 28 1 0 0 0 | |
| 16104 16 29 1 0 0 0 | |
| 16105 16 30 1 0 0 0 | |
| 16106 17 18 1 0 0 0 | |
| 16107 18 31 1 0 0 0 | |
| 16108 18 32 1 0 0 0 | |
| 16109 18 33 1 0 0 0 | |
| 16110 M END | |
| 16111 > <Name> | |
| 16112 6-52 | |
| 16113 | |
| 16114 > <Family> | |
| 16115 D | |
| 16116 | |
| 16117 > <PC_uM> | |
| 16118 >30 | |
| 16119 | |
| 16120 > <TG_uM> | |
| 16121 N/A | |
| 16122 | |
| 16123 > <RL_uM> | |
| 16124 0.180000 | |
| 16125 | |
| 16126 > <set> | |
| 16127 1 | |
| 16128 | |
| 16129 $$$$ | |
| 16130 6-53 | |
| 16131 Cerius2 12180216023D 1 1.00000 | |
| 16132 Structure written by MMmdl. | |
| 16133 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 16134 -3.7991 0.5884 -0.1988 N 0 0 0 0 0 0 | |
| 16135 -3.5823 -0.7119 -0.3214 C 0 0 0 0 0 0 | |
| 16136 -2.3801 -1.2654 -0.3268 N 0 0 0 0 0 0 | |
| 16137 -1.3239 -0.4784 -0.2098 C 0 0 0 0 0 0 | |
| 16138 -1.3974 0.9112 -0.0873 C 0 0 0 0 0 0 | |
| 16139 -2.7285 1.3884 -0.0756 C 0 0 0 0 0 0 | |
| 16140 -0.1703 -1.1339 -0.2177 N 0 0 0 0 0 0 | |
| 16141 1.0005 -0.4654 -0.0896 C 0 0 0 0 0 0 | |
| 16142 1.0637 0.9203 0.0627 C 0 0 0 0 0 0 | |
| 16143 -0.1507 1.6365 0.0216 C 0 0 0 0 0 0 | |
| 16144 2.3969 1.6139 0.2366 C 0 0 0 0 0 0 | |
| 16145 2.2794 3.0258 0.7953 C 0 0 0 0 0 0 | |
| 16146 1.2477 3.7956 -0.0041 C 0 0 0 0 0 0 | |
| 16147 -0.1281 3.1488 0.1432 C 0 0 0 0 0 0 | |
| 16148 -3.0616 2.7284 0.0541 N 0 0 0 0 0 0 | |
| 16149 -4.6624 -1.5296 -0.4470 N 0 0 0 0 0 0 | |
| 16150 2.1821 -1.3419 -0.1241 C 0 0 0 0 0 0 | |
| 16151 2.4313 -2.2469 0.9218 C 0 0 0 0 0 0 | |
| 16152 3.5518 -3.0814 0.8979 C 0 0 0 0 0 0 | |
| 16153 4.4373 -3.0288 -0.1761 C 0 0 0 0 0 0 | |
| 16154 4.2020 -2.1463 -1.2280 C 0 0 0 0 0 0 | |
| 16155 3.0815 -1.3117 -1.2036 C 0 0 0 0 0 0 | |
| 16156 2.8934 1.6563 -0.7408 H 0 0 0 0 0 0 | |
| 16157 3.0384 1.0406 0.9160 H 0 0 0 0 0 0 | |
| 16158 3.2526 3.5265 0.7435 H 0 0 0 0 0 0 | |
| 16159 1.9868 2.9935 1.8523 H 0 0 0 0 0 0 | |
| 16160 1.5392 3.8142 -1.0621 H 0 0 0 0 0 0 | |
| 16161 1.2028 4.8376 0.3322 H 0 0 0 0 0 0 | |
| 16162 -0.5334 3.4164 1.1264 H 0 0 0 0 0 0 | |
| 16163 -0.7579 3.5926 -0.6329 H 0 0 0 0 0 0 | |
| 16164 -2.7503 3.1672 0.9173 H 0 0 0 0 0 0 | |
| 16165 -2.8205 3.3078 -0.7464 H 0 0 0 0 0 0 | |
| 16166 -4.5310 -2.5260 -0.5408 H 0 0 0 0 0 0 | |
| 16167 -5.5913 -1.1343 -0.4444 H 0 0 0 0 0 0 | |
| 16168 1.7473 -2.3027 1.7683 H 0 0 0 0 0 0 | |
| 16169 3.7312 -3.7736 1.7187 H 0 0 0 0 0 0 | |
| 16170 5.3100 -3.6793 -0.1953 H 0 0 0 0 0 0 | |
| 16171 4.8897 -2.1081 -2.0710 H 0 0 0 0 0 0 | |
| 16172 2.9109 -0.6348 -2.0403 H 0 0 0 0 0 0 | |
| 16173 1 2 2 0 0 0 | |
| 16174 1 6 1 0 0 0 | |
| 16175 2 3 1 0 0 0 | |
| 16176 2 16 1 0 0 0 | |
| 16177 3 4 2 0 0 0 | |
| 16178 4 5 1 0 0 0 | |
| 16179 4 7 1 0 0 0 | |
| 16180 5 6 2 0 0 0 | |
| 16181 5 10 1 0 0 0 | |
| 16182 6 15 1 0 0 0 | |
| 16183 7 8 2 0 0 0 | |
| 16184 8 9 1 0 0 0 | |
| 16185 8 17 1 0 0 0 | |
| 16186 9 10 2 0 0 0 | |
| 16187 9 11 1 0 0 0 | |
| 16188 10 14 1 0 0 0 | |
| 16189 11 12 1 0 0 0 | |
| 16190 11 23 1 0 0 0 | |
| 16191 11 24 1 0 0 0 | |
| 16192 12 13 1 0 0 0 | |
| 16193 12 25 1 0 0 0 | |
| 16194 12 26 1 0 0 0 | |
| 16195 13 14 1 0 0 0 | |
| 16196 13 27 1 0 0 0 | |
| 16197 13 28 1 0 0 0 | |
| 16198 14 29 1 0 0 0 | |
| 16199 14 30 1 0 0 0 | |
| 16200 15 31 1 0 0 0 | |
| 16201 15 32 1 0 0 0 | |
| 16202 16 33 1 0 0 0 | |
| 16203 16 34 1 0 0 0 | |
| 16204 17 18 2 0 0 0 | |
| 16205 17 22 1 0 0 0 | |
| 16206 18 19 1 0 0 0 | |
| 16207 18 35 1 0 0 0 | |
| 16208 19 20 2 0 0 0 | |
| 16209 19 36 1 0 0 0 | |
| 16210 20 21 1 0 0 0 | |
| 16211 20 37 1 0 0 0 | |
| 16212 21 22 2 0 0 0 | |
| 16213 21 38 1 0 0 0 | |
| 16214 22 39 1 0 0 0 | |
| 16215 M END | |
| 16216 > <Name> | |
| 16217 6-53 | |
| 16218 | |
| 16219 > <Family> | |
| 16220 D | |
| 16221 | |
| 16222 > <PC_uM> | |
| 16223 6.800000 | |
| 16224 | |
| 16225 > <TG_uM> | |
| 16226 N/A | |
| 16227 | |
| 16228 > <RL_uM> | |
| 16229 0.450000 | |
| 16230 | |
| 16231 > <set> | |
| 16232 2 | |
| 16233 | |
| 16234 $$$$ | |
| 16235 6-49 | |
| 16236 Cerius2 12180216023D 1 1.00000 | |
| 16237 Structure written by MMmdl. | |
| 16238 29 31 0 0 0 0 0 0 0 0999 V2000 | |
| 16239 -2.6154 -0.6641 0.0044 N 0 0 0 0 0 0 | |
| 16240 -2.4617 -1.9794 -0.0205 C 0 0 0 0 0 0 | |
| 16241 -1.2870 -2.5898 -0.0403 N 0 0 0 0 0 0 | |
| 16242 -0.1932 -1.8472 -0.0431 C 0 0 0 0 0 0 | |
| 16243 -0.2015 -0.4465 -0.0355 C 0 0 0 0 0 0 | |
| 16244 -1.5067 0.0924 0.0052 C 0 0 0 0 0 0 | |
| 16245 0.9333 -2.5546 -0.0501 N 0 0 0 0 0 0 | |
| 16246 2.1187 -1.9103 -0.0315 C 0 0 0 0 0 0 | |
| 16247 2.2530 -0.5349 -0.0164 C 0 0 0 0 0 0 | |
| 16248 1.0769 0.2304 -0.0559 C 0 0 0 0 0 0 | |
| 16249 3.6339 0.0647 -0.0075 C 0 0 0 0 0 0 | |
| 16250 3.6391 1.5262 0.4216 C 0 0 0 0 0 0 | |
| 16251 2.5858 2.2880 -0.3629 C 0 0 0 0 0 0 | |
| 16252 1.1870 1.7426 -0.0666 C 0 0 0 0 0 0 | |
| 16253 -1.7723 1.4536 0.0386 N 0 0 0 0 0 0 | |
| 16254 -3.5818 -2.7518 -0.0227 N 0 0 0 0 0 0 | |
| 16255 2.9938 -2.5587 -0.0279 H 0 0 0 0 0 0 | |
| 16256 4.0527 -0.0226 -1.0179 H 0 0 0 0 0 0 | |
| 16257 4.2841 -0.5018 0.6700 H 0 0 0 0 0 0 | |
| 16258 4.6303 1.9596 0.2485 H 0 0 0 0 0 0 | |
| 16259 3.4328 1.6068 1.4963 H 0 0 0 0 0 0 | |
| 16260 2.7963 2.2027 -1.4369 H 0 0 0 0 0 0 | |
| 16261 2.6239 3.3549 -0.1154 H 0 0 0 0 0 0 | |
| 16262 0.8687 2.1139 0.9148 H 0 0 0 0 0 0 | |
| 16263 0.5276 2.1589 -0.8333 H 0 0 0 0 0 0 | |
| 16264 -1.3878 1.9454 0.8418 H 0 0 0 0 0 0 | |
| 16265 -1.5513 1.9514 -0.8205 H 0 0 0 0 0 0 | |
| 16266 -3.4996 -3.7577 -0.0397 H 0 0 0 0 0 0 | |
| 16267 -4.4910 -2.3132 -0.0063 H 0 0 0 0 0 0 | |
| 16268 1 2 2 0 0 0 | |
| 16269 1 6 1 0 0 0 | |
| 16270 2 3 1 0 0 0 | |
| 16271 2 16 1 0 0 0 | |
| 16272 3 4 2 0 0 0 | |
| 16273 4 5 1 0 0 0 | |
| 16274 4 7 1 0 0 0 | |
| 16275 5 6 2 0 0 0 | |
| 16276 5 10 1 0 0 0 | |
| 16277 6 15 1 0 0 0 | |
| 16278 7 8 2 0 0 0 | |
| 16279 8 9 1 0 0 0 | |
| 16280 8 17 1 0 0 0 | |
| 16281 9 10 2 0 0 0 | |
| 16282 9 11 1 0 0 0 | |
| 16283 10 14 1 0 0 0 | |
| 16284 11 12 1 0 0 0 | |
| 16285 11 18 1 0 0 0 | |
| 16286 11 19 1 0 0 0 | |
| 16287 12 13 1 0 0 0 | |
| 16288 12 20 1 0 0 0 | |
| 16289 12 21 1 0 0 0 | |
| 16290 13 14 1 0 0 0 | |
| 16291 13 22 1 0 0 0 | |
| 16292 13 23 1 0 0 0 | |
| 16293 14 24 1 0 0 0 | |
| 16294 14 25 1 0 0 0 | |
| 16295 15 26 1 0 0 0 | |
| 16296 15 27 1 0 0 0 | |
| 16297 16 28 1 0 0 0 | |
| 16298 16 29 1 0 0 0 | |
| 16299 M END | |
| 16300 > <Name> | |
| 16301 6-49 | |
| 16302 | |
| 16303 > <Family> | |
| 16304 D | |
| 16305 | |
| 16306 > <PC_uM> | |
| 16307 >30 | |
| 16308 | |
| 16309 > <TG_uM> | |
| 16310 N/A | |
| 16311 | |
| 16312 > <RL_uM> | |
| 16313 2.800000 | |
| 16314 | |
| 16315 > <set> | |
| 16316 1 | |
| 16317 | |
| 16318 $$$$ | |
| 16319 7-1 | |
| 16320 Cerius2 12180216023D 1 1.00000 | |
| 16321 Structure written by MMmdl. | |
| 16322 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 16323 -4.6613 -0.3023 -2.7129 N 0 0 0 0 0 0 | |
| 16324 -4.4079 -1.6084 -2.5249 C 0 0 0 0 0 0 | |
| 16325 -3.2469 -2.1371 -2.1389 N 0 0 0 0 0 0 | |
| 16326 -2.3039 -1.2086 -1.9451 C 0 0 0 0 0 0 | |
| 16327 -2.4322 0.1664 -2.1061 C 0 0 0 0 0 0 | |
| 16328 -3.6899 0.6150 -2.5095 C 0 0 0 0 0 0 | |
| 16329 -1.0348 -1.5266 -1.5429 O 0 0 0 0 0 0 | |
| 16330 -0.3659 -0.3534 -1.4458 C 0 0 0 0 0 0 | |
| 16331 -1.1650 0.7139 -1.7861 C 0 0 0 0 0 0 | |
| 16332 -4.0038 1.9346 -2.7124 N 0 0 0 0 0 0 | |
| 16333 -5.4385 -2.4709 -2.7506 N 0 0 0 0 0 0 | |
| 16334 1.0658 -0.3139 -1.0436 C 0 0 0 0 0 0 | |
| 16335 1.4265 1.0748 -0.6330 N 0 0 0 0 0 0 | |
| 16336 0.9255 2.0717 -1.6252 C 0 0 0 0 0 0 | |
| 16337 -0.6269 2.0985 -1.7382 C 0 0 0 0 0 0 | |
| 16338 2.8903 1.2075 -0.4901 C 0 0 0 0 0 0 | |
| 16339 3.4515 0.3975 0.6611 C 0 0 0 0 0 0 | |
| 16340 3.0909 0.6950 1.9845 C 0 0 0 0 0 0 | |
| 16341 3.6084 -0.0500 3.0454 C 0 0 0 0 0 0 | |
| 16342 4.4919 -1.0985 2.7957 C 0 0 0 0 0 0 | |
| 16343 4.8590 -1.4029 1.4860 C 0 0 0 0 0 0 | |
| 16344 4.3428 -0.6591 0.4231 C 0 0 0 0 0 0 | |
| 16345 -3.3329 2.6782 -2.5712 H 0 0 0 0 0 0 | |
| 16346 -4.9421 2.1817 -3.0030 H 0 0 0 0 0 0 | |
| 16347 -5.3009 -3.4627 -2.6231 H 0 0 0 0 0 0 | |
| 16348 -6.3346 -2.1104 -3.0435 H 0 0 0 0 0 0 | |
| 16349 1.6774 -0.6453 -1.8919 H 0 0 0 0 0 0 | |
| 16350 1.2210 -1.0060 -0.2090 H 0 0 0 0 0 0 | |
| 16351 1.3575 1.8594 -2.6131 H 0 0 0 0 0 0 | |
| 16352 1.2522 3.0792 -1.3395 H 0 0 0 0 0 0 | |
| 16353 -1.0466 2.6130 -0.8653 H 0 0 0 0 0 0 | |
| 16354 -0.9165 2.6591 -2.6333 H 0 0 0 0 0 0 | |
| 16355 3.1489 2.2556 -0.2870 H 0 0 0 0 0 0 | |
| 16356 3.3990 0.9456 -1.4274 H 0 0 0 0 0 0 | |
| 16357 2.3986 1.5105 2.1911 H 0 0 0 0 0 0 | |
| 16358 3.3210 0.1880 4.0681 H 0 0 0 0 0 0 | |
| 16359 4.8952 -1.6795 3.6233 H 0 0 0 0 0 0 | |
| 16360 5.5497 -2.2218 1.2913 H 0 0 0 0 0 0 | |
| 16361 4.6413 -0.9117 -0.5938 H 0 0 0 0 0 0 | |
| 16362 1 2 2 0 0 0 | |
| 16363 1 6 1 0 0 0 | |
| 16364 2 3 1 0 0 0 | |
| 16365 2 11 1 0 0 0 | |
| 16366 3 4 2 0 0 0 | |
| 16367 4 5 1 0 0 0 | |
| 16368 4 7 1 0 0 0 | |
| 16369 5 6 2 0 0 0 | |
| 16370 5 9 1 0 0 0 | |
| 16371 6 10 1 0 0 0 | |
| 16372 7 8 1 0 0 0 | |
| 16373 8 9 2 0 0 0 | |
| 16374 8 12 1 0 0 0 | |
| 16375 9 15 1 0 0 0 | |
| 16376 10 23 1 0 0 0 | |
| 16377 10 24 1 0 0 0 | |
| 16378 11 25 1 0 0 0 | |
| 16379 11 26 1 0 0 0 | |
| 16380 12 13 1 0 0 0 | |
| 16381 12 27 1 0 0 0 | |
| 16382 12 28 1 0 0 0 | |
| 16383 13 14 1 0 0 0 | |
| 16384 13 16 1 0 0 0 | |
| 16385 14 15 1 0 0 0 | |
| 16386 14 29 1 0 0 0 | |
| 16387 14 30 1 0 0 0 | |
| 16388 15 31 1 0 0 0 | |
| 16389 15 32 1 0 0 0 | |
| 16390 16 17 1 0 0 0 | |
| 16391 16 33 1 0 0 0 | |
| 16392 16 34 1 0 0 0 | |
| 16393 17 18 2 0 0 0 | |
| 16394 17 22 1 0 0 0 | |
| 16395 18 19 1 0 0 0 | |
| 16396 18 35 1 0 0 0 | |
| 16397 19 20 2 0 0 0 | |
| 16398 19 36 1 0 0 0 | |
| 16399 20 21 1 0 0 0 | |
| 16400 20 37 1 0 0 0 | |
| 16401 21 22 2 0 0 0 | |
| 16402 21 38 1 0 0 0 | |
| 16403 22 39 1 0 0 0 | |
| 16404 M END | |
| 16405 > <Name> | |
| 16406 7-1 | |
| 16407 | |
| 16408 > <Family> | |
| 16409 E | |
| 16410 | |
| 16411 > <PC_uM> | |
| 16412 >9 | |
| 16413 | |
| 16414 > <TG_uM> | |
| 16415 1.400000 | |
| 16416 | |
| 16417 > <RL_uM> | |
| 16418 15.000000 | |
| 16419 | |
| 16420 > <set> | |
| 16421 2 | |
| 16422 | |
| 16423 $$$$ | |
| 16424 7-2 | |
| 16425 Cerius2 12180216023D 1 1.00000 | |
| 16426 Structure written by MMmdl. | |
| 16427 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 16428 -5.0741 0.2961 -4.1535 N 0 0 0 0 0 0 | |
| 16429 -4.7037 -0.9942 -4.2062 C 0 0 0 0 0 0 | |
| 16430 -3.5208 -1.4890 -3.8421 N 0 0 0 0 0 0 | |
| 16431 -2.6870 -0.5414 -3.3996 C 0 0 0 0 0 0 | |
| 16432 -2.9406 0.8218 -3.3012 C 0 0 0 0 0 0 | |
| 16433 -4.2114 1.2334 -3.7025 C 0 0 0 0 0 0 | |
| 16434 -1.4184 -0.8241 -2.9690 O 0 0 0 0 0 0 | |
| 16435 -0.8750 0.3591 -2.5979 C 0 0 0 0 0 0 | |
| 16436 -1.7538 1.4010 -2.7880 C 0 0 0 0 0 0 | |
| 16437 -4.6420 2.5350 -3.6663 N 0 0 0 0 0 0 | |
| 16438 -5.6284 -1.8773 -4.6776 N 0 0 0 0 0 0 | |
| 16439 0.5187 0.4410 -2.0842 C 0 0 0 0 0 0 | |
| 16440 0.7065 1.7430 -1.3802 N 0 0 0 0 0 0 | |
| 16441 0.1780 2.8724 -2.2010 C 0 0 0 0 0 0 | |
| 16442 -1.3589 2.7899 -2.4355 C 0 0 0 0 0 0 | |
| 16443 2.1327 1.9679 -1.0773 C 0 0 0 0 0 0 | |
| 16444 2.6690 1.0161 -0.0273 C 0 0 0 0 0 0 | |
| 16445 2.0946 0.9703 1.2518 C 0 0 0 0 0 0 | |
| 16446 2.5998 0.0992 2.2168 C 0 0 0 0 0 0 | |
| 16447 3.7122 -0.7045 1.9393 C 0 0 0 0 0 0 | |
| 16448 4.2642 -0.6996 0.6532 C 0 0 0 0 0 0 | |
| 16449 3.7586 0.1775 -0.3132 C 0 0 0 0 0 0 | |
| 16450 5.3373 -1.4529 0.2540 O 0 0 0 0 0 0 | |
| 16451 5.2350 -2.8376 0.5949 C 0 0 0 0 0 0 | |
| 16452 4.2258 -1.5041 2.9286 O 0 0 0 0 0 0 | |
| 16453 5.2143 -0.7812 3.6716 C 0 0 0 0 0 0 | |
| 16454 2.0307 0.1109 3.4649 O 0 0 0 0 0 0 | |
| 16455 1.0349 -0.9146 3.5524 C 0 0 0 0 0 0 | |
| 16456 -4.0574 3.2889 -3.3305 H 0 0 0 0 0 0 | |
| 16457 -5.5828 2.7547 -3.9711 H 0 0 0 0 0 0 | |
| 16458 -5.3983 -2.8578 -4.7464 H 0 0 0 0 0 0 | |
| 16459 -6.5357 -1.5411 -4.9653 H 0 0 0 0 0 0 | |
| 16460 1.2113 0.3472 -2.9297 H 0 0 0 0 0 0 | |
| 16461 0.6956 -0.3908 -1.3938 H 0 0 0 0 0 0 | |
| 16462 0.6941 2.8986 -3.1707 H 0 0 0 0 0 0 | |
| 16463 0.3831 3.8268 -1.7002 H 0 0 0 0 0 0 | |
| 16464 -1.8830 3.0866 -1.5189 H 0 0 0 0 0 0 | |
| 16465 -1.6436 3.4881 -3.2299 H 0 0 0 0 0 0 | |
| 16466 2.2725 2.9799 -0.6736 H 0 0 0 0 0 0 | |
| 16467 2.7379 1.9172 -1.9921 H 0 0 0 0 0 0 | |
| 16468 1.2514 1.6152 1.4934 H 0 0 0 0 0 0 | |
| 16469 4.2175 0.2001 -1.3011 H 0 0 0 0 0 0 | |
| 16470 5.7910 -3.4048 -0.1576 H 0 0 0 0 0 0 | |
| 16471 4.1998 -3.1967 0.5877 H 0 0 0 0 0 0 | |
| 16472 5.7063 -3.0235 1.5639 H 0 0 0 0 0 0 | |
| 16473 5.6137 -1.4542 4.4361 H 0 0 0 0 0 0 | |
| 16474 4.7756 0.0854 4.1780 H 0 0 0 0 0 0 | |
| 16475 6.0433 -0.4682 3.0275 H 0 0 0 0 0 0 | |
| 16476 0.5973 -0.8689 4.5539 H 0 0 0 0 0 0 | |
| 16477 1.4745 -1.9089 3.4192 H 0 0 0 0 0 0 | |
| 16478 0.2342 -0.7493 2.8230 H 0 0 0 0 0 0 | |
| 16479 1 2 2 0 0 0 | |
| 16480 1 6 1 0 0 0 | |
| 16481 2 3 1 0 0 0 | |
| 16482 2 11 1 0 0 0 | |
| 16483 3 4 2 0 0 0 | |
| 16484 4 5 1 0 0 0 | |
| 16485 4 7 1 0 0 0 | |
| 16486 5 6 2 0 0 0 | |
| 16487 5 9 1 0 0 0 | |
| 16488 6 10 1 0 0 0 | |
| 16489 7 8 1 0 0 0 | |
| 16490 8 9 2 0 0 0 | |
| 16491 8 12 1 0 0 0 | |
| 16492 9 15 1 0 0 0 | |
| 16493 10 29 1 0 0 0 | |
| 16494 10 30 1 0 0 0 | |
| 16495 11 31 1 0 0 0 | |
| 16496 11 32 1 0 0 0 | |
| 16497 12 13 1 0 0 0 | |
| 16498 12 33 1 0 0 0 | |
| 16499 12 34 1 0 0 0 | |
| 16500 13 14 1 0 0 0 | |
| 16501 13 16 1 0 0 0 | |
| 16502 14 15 1 0 0 0 | |
| 16503 14 35 1 0 0 0 | |
| 16504 14 36 1 0 0 0 | |
| 16505 15 37 1 0 0 0 | |
| 16506 15 38 1 0 0 0 | |
| 16507 16 17 1 0 0 0 | |
| 16508 16 39 1 0 0 0 | |
| 16509 16 40 1 0 0 0 | |
| 16510 17 18 2 0 0 0 | |
| 16511 17 22 1 0 0 0 | |
| 16512 18 19 1 0 0 0 | |
| 16513 18 41 1 0 0 0 | |
| 16514 19 20 2 0 0 0 | |
| 16515 19 27 1 0 0 0 | |
| 16516 20 21 1 0 0 0 | |
| 16517 20 25 1 0 0 0 | |
| 16518 21 22 2 0 0 0 | |
| 16519 21 23 1 0 0 0 | |
| 16520 22 42 1 0 0 0 | |
| 16521 23 24 1 0 0 0 | |
| 16522 24 43 1 0 0 0 | |
| 16523 24 44 1 0 0 0 | |
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| 16529 27 28 1 0 0 0 | |
| 16530 28 49 1 0 0 0 | |
| 16531 28 50 1 0 0 0 | |
| 16532 28 51 1 0 0 0 | |
| 16533 M END | |
| 16534 > <Name> | |
| 16535 7-2 | |
| 16536 | |
| 16537 > <Family> | |
| 16538 E | |
| 16539 | |
| 16540 > <PC_uM> | |
| 16541 >35 | |
| 16542 | |
| 16543 > <TG_uM> | |
| 16544 >35 | |
| 16545 | |
| 16546 > <RL_uM> | |
| 16547 >35 | |
| 16548 | |
| 16549 > <set> | |
| 16550 2 | |
| 16551 | |
| 16552 $$$$ | |
| 16553 7-3 | |
| 16554 Cerius2 12180216023D 1 1.00000 | |
| 16555 Structure written by MMmdl. | |
| 16556 47 50 0 0 0 0 0 0 0 0999 V2000 | |
| 16557 -5.2278 0.5347 -3.6683 N 0 0 0 0 0 0 | |
| 16558 -4.8921 -0.7624 -3.7703 C 0 0 0 0 0 0 | |
| 16559 -3.7213 -1.3014 -3.4309 N 0 0 0 0 0 0 | |
| 16560 -2.8617 -0.3938 -2.9555 C 0 0 0 0 0 0 | |
| 16561 -3.0793 0.9707 -2.8017 C 0 0 0 0 0 0 | |
| 16562 -4.3394 1.4309 -3.1841 C 0 0 0 0 0 0 | |
| 16563 -1.5994 -0.7261 -2.5434 O 0 0 0 0 0 0 | |
| 16564 -1.0245 0.4264 -2.1259 C 0 0 0 0 0 0 | |
| 16565 -1.8768 1.4973 -2.2682 C 0 0 0 0 0 0 | |
| 16566 -4.7347 2.7414 -3.0982 N 0 0 0 0 0 0 | |
| 16567 -5.8418 -1.6036 -4.2681 N 0 0 0 0 0 0 | |
| 16568 0.3734 0.4502 -1.6179 C 0 0 0 0 0 0 | |
| 16569 0.6047 1.7185 -0.8662 N 0 0 0 0 0 0 | |
| 16570 0.0957 2.8933 -1.6346 C 0 0 0 0 0 0 | |
| 16571 -1.4445 2.8594 -1.8594 C 0 0 0 0 0 0 | |
| 16572 2.0418 1.8957 -0.5795 C 0 0 0 0 0 0 | |
| 16573 2.5787 0.8754 0.4020 C 0 0 0 0 0 0 | |
| 16574 2.1003 0.8316 1.7189 C 0 0 0 0 0 0 | |
| 16575 2.5888 -0.1078 2.6314 C 0 0 0 0 0 0 | |
| 16576 3.5720 -1.0163 2.2277 C 0 0 0 0 0 0 | |
| 16577 4.0630 -0.9845 0.9188 C 0 0 0 0 0 0 | |
| 16578 3.5648 -0.0409 0.0148 C 0 0 0 0 0 0 | |
| 16579 5.0215 -1.8135 0.4003 O 0 0 0 0 0 0 | |
| 16580 5.5769 -2.7906 1.2792 C 0 0 0 0 0 0 | |
| 16581 2.0266 -0.0332 3.8774 O 0 0 0 0 0 0 | |
| 16582 2.4785 -0.9749 4.8491 C 0 0 0 0 0 0 | |
| 16583 -4.1290 3.4663 -2.7371 H 0 0 0 0 0 0 | |
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| 16586 -6.7425 -1.2351 -4.5360 H 0 0 0 0 0 0 | |
| 16587 1.0581 0.3673 -2.4709 H 0 0 0 0 0 0 | |
| 16588 0.5288 -0.4115 -0.9599 H 0 0 0 0 0 0 | |
| 16589 0.6033 2.9470 -2.6078 H 0 0 0 0 0 0 | |
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| 16592 -1.7169 3.5979 -2.6209 H 0 0 0 0 0 0 | |
| 16593 2.2106 2.8814 -0.1250 H 0 0 0 0 0 0 | |
| 16594 2.6293 1.8848 -1.5072 H 0 0 0 0 0 0 | |
| 16595 1.3322 1.5374 2.0346 H 0 0 0 0 0 0 | |
| 16596 3.9545 -1.7467 2.9311 H 0 0 0 0 0 0 | |
| 16597 3.9526 -0.0238 -1.0034 H 0 0 0 0 0 0 | |
| 16598 6.3240 -3.3579 0.7158 H 0 0 0 0 0 0 | |
| 16599 4.8100 -3.4940 1.6195 H 0 0 0 0 0 0 | |
| 16600 6.0859 -2.3158 2.1244 H 0 0 0 0 0 0 | |
| 16601 1.9314 -0.7834 5.7772 H 0 0 0 0 0 0 | |
| 16602 3.5453 -0.8434 5.0571 H 0 0 0 0 0 0 | |
| 16603 2.2564 -2.0003 4.5361 H 0 0 0 0 0 0 | |
| 16604 1 2 2 0 0 0 | |
| 16605 1 6 1 0 0 0 | |
| 16606 2 3 1 0 0 0 | |
| 16607 2 11 1 0 0 0 | |
| 16608 3 4 2 0 0 0 | |
| 16609 4 5 1 0 0 0 | |
| 16610 4 7 1 0 0 0 | |
| 16611 5 6 2 0 0 0 | |
| 16612 5 9 1 0 0 0 | |
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| 16617 9 15 1 0 0 0 | |
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| 16638 18 39 1 0 0 0 | |
| 16639 19 20 2 0 0 0 | |
| 16640 19 25 1 0 0 0 | |
| 16641 20 21 1 0 0 0 | |
| 16642 20 40 1 0 0 0 | |
| 16643 21 22 2 0 0 0 | |
| 16644 21 23 1 0 0 0 | |
| 16645 22 41 1 0 0 0 | |
| 16646 23 24 1 0 0 0 | |
| 16647 24 42 1 0 0 0 | |
| 16648 24 43 1 0 0 0 | |
| 16649 24 44 1 0 0 0 | |
| 16650 25 26 1 0 0 0 | |
| 16651 26 45 1 0 0 0 | |
| 16652 26 46 1 0 0 0 | |
| 16653 26 47 1 0 0 0 | |
| 16654 M END | |
| 16655 > <Name> | |
| 16656 7-3 | |
| 16657 | |
| 16658 > <Family> | |
| 16659 E | |
| 16660 | |
| 16661 > <PC_uM> | |
| 16662 >22.8 | |
| 16663 | |
| 16664 > <TG_uM> | |
| 16665 >20.4 | |
| 16666 | |
| 16667 > <RL_uM> | |
| 16668 22.800000 | |
| 16669 | |
| 16670 > <set> | |
| 16671 1 | |
| 16672 | |
| 16673 $$$$ | |
| 16674 7-4 | |
| 16675 Cerius2 12180216023D 1 1.00000 | |
| 16676 Structure written by MMmdl. | |
| 16677 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 16678 -4.5820 -0.1560 -2.9464 N 0 0 0 0 0 0 | |
| 16679 -4.3968 -1.4812 -2.8245 C 0 0 0 0 0 0 | |
| 16680 -3.2621 -2.0886 -2.4780 N 0 0 0 0 0 0 | |
| 16681 -2.2693 -1.2217 -2.2509 C 0 0 0 0 0 0 | |
| 16682 -2.3256 0.1643 -2.3441 C 0 0 0 0 0 0 | |
| 16683 -3.5614 0.6978 -2.7104 C 0 0 0 0 0 0 | |
| 16684 -1.0152 -1.6254 -1.8794 O 0 0 0 0 0 0 | |
| 16685 -0.2841 -0.4952 -1.7343 C 0 0 0 0 0 0 | |
| 16686 -1.0281 0.6281 -2.0134 C 0 0 0 0 0 0 | |
| 16687 -3.8064 2.0405 -2.8456 N 0 0 0 0 0 0 | |
| 16688 -5.4738 -2.2762 -3.0799 N 0 0 0 0 0 0 | |
| 16689 1.1513 -0.5503 -1.3490 C 0 0 0 0 0 0 | |
| 16690 1.5857 0.7941 -0.8694 N 0 0 0 0 0 0 | |
| 16691 1.1332 1.8645 -1.8071 C 0 0 0 0 0 0 | |
| 16692 -0.4165 1.9785 -1.9056 C 0 0 0 0 0 0 | |
| 16693 3.0554 0.8424 -0.7242 C 0 0 0 0 0 0 | |
| 16694 3.5612 -0.0022 0.4298 C 0 0 0 0 0 0 | |
| 16695 3.2280 0.3918 1.7410 C 0 0 0 0 0 0 | |
| 16696 3.6636 -0.3422 2.8457 C 0 0 0 0 0 0 | |
| 16697 4.4383 -1.4812 2.6535 C 0 0 0 0 0 0 | |
| 16698 4.7801 -1.8927 1.3683 C 0 0 0 0 0 0 | |
| 16699 4.3438 -1.1573 0.2610 C 0 0 0 0 0 0 | |
| 16700 4.8000 -1.7407 -1.3014 Cl 0 0 0 0 0 0 | |
| 16701 4.9761 -2.3887 4.0140 Cl 0 0 0 0 0 0 | |
| 16702 -3.0957 2.7398 -2.6763 H 0 0 0 0 0 0 | |
| 16703 -4.7330 2.3505 -3.1125 H 0 0 0 0 0 0 | |
| 16704 -5.3879 -3.2789 -3.0026 H 0 0 0 0 0 0 | |
| 16705 -6.3518 -1.8550 -3.3454 H 0 0 0 0 0 0 | |
| 16706 1.7353 -0.8643 -2.2227 H 0 0 0 0 0 0 | |
| 16707 1.2809 -1.2934 -0.5550 H 0 0 0 0 0 0 | |
| 16708 1.5483 1.6791 -2.8075 H 0 0 0 0 0 0 | |
| 16709 1.5138 2.8382 -1.4746 H 0 0 0 0 0 0 | |
| 16710 -0.8027 2.4726 -1.0060 H 0 0 0 0 0 0 | |
| 16711 -0.6814 2.5952 -2.7709 H 0 0 0 0 0 0 | |
| 16712 3.3644 1.8734 -0.5009 H 0 0 0 0 0 0 | |
| 16713 3.5492 0.5974 -1.6708 H 0 0 0 0 0 0 | |
| 16714 2.6183 1.2807 1.9038 H 0 0 0 0 0 0 | |
| 16715 3.3922 -0.0172 3.8476 H 0 0 0 0 0 0 | |
| 16716 5.3842 -2.7855 1.2277 H 0 0 0 0 0 0 | |
| 16717 1 2 2 0 0 0 | |
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| 16719 2 3 1 0 0 0 | |
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| 16721 3 4 2 0 0 0 | |
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| 16748 17 18 2 0 0 0 | |
| 16749 17 22 1 0 0 0 | |
| 16750 18 19 1 0 0 0 | |
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| 16756 21 22 2 0 0 0 | |
| 16757 21 39 1 0 0 0 | |
| 16758 22 23 1 0 0 0 | |
| 16759 M END | |
| 16760 > <Name> | |
| 16761 7-4 | |
| 16762 | |
| 16763 > <Family> | |
| 16764 E | |
| 16765 | |
| 16766 > <PC_uM> | |
| 16767 22.600000 | |
| 16768 | |
| 16769 > <TG_uM> | |
| 16770 13.100000 | |
| 16771 | |
| 16772 > <RL_uM> | |
| 16773 50.900000 | |
| 16774 | |
| 16775 > <set> | |
| 16776 1 | |
| 16777 | |
| 16778 $$$$ | |
| 16779 7-5 | |
| 16780 Cerius2 12180216023D 1 1.00000 | |
| 16781 Structure written by MMmdl. | |
| 16782 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 16783 -4.8837 -0.1664 -3.0463 N 0 0 0 0 0 0 | |
| 16784 -4.7136 -1.4860 -2.8591 C 0 0 0 0 0 0 | |
| 16785 -3.5881 -2.0876 -2.4747 N 0 0 0 0 0 0 | |
| 16786 -2.5878 -1.2210 -2.2818 C 0 0 0 0 0 0 | |
| 16787 -2.6286 0.1593 -2.4421 C 0 0 0 0 0 0 | |
| 16788 -3.8557 0.6872 -2.8438 C 0 0 0 0 0 0 | |
| 16789 -1.3409 -1.6193 -1.8813 O 0 0 0 0 0 0 | |
| 16790 -0.5988 -0.4910 -1.7847 C 0 0 0 0 0 0 | |
| 16791 -1.3287 0.6251 -2.1236 C 0 0 0 0 0 0 | |
| 16792 -4.0852 2.0243 -3.0457 N 0 0 0 0 0 0 | |
| 16793 -5.7972 -2.2812 -3.0839 N 0 0 0 0 0 0 | |
| 16794 0.8329 -0.5426 -1.3843 C 0 0 0 0 0 0 | |
| 16795 1.2812 0.8198 -0.9722 N 0 0 0 0 0 0 | |
| 16796 0.8441 1.8470 -1.9639 C 0 0 0 0 0 0 | |
| 16797 -0.7036 1.9726 -2.0761 C 0 0 0 0 0 0 | |
| 16798 2.7493 0.8606 -0.8274 C 0 0 0 0 0 0 | |
| 16799 3.2493 0.0332 0.3396 C 0 0 0 0 0 0 | |
| 16800 2.9054 0.3780 1.6548 C 0 0 0 0 0 0 | |
| 16801 3.3643 -0.3835 2.7323 C 0 0 0 0 0 0 | |
| 16802 4.1739 -1.4998 2.5092 C 0 0 0 0 0 0 | |
| 16803 4.5248 -1.8533 1.2018 C 0 0 0 0 0 0 | |
| 16804 4.0644 -1.0888 0.1234 C 0 0 0 0 0 0 | |
| 16805 4.7071 -2.3994 3.8863 Cl 0 0 0 0 0 0 | |
| 16806 5.5226 -3.2221 0.8513 Cl 0 0 0 0 0 0 | |
| 16807 -3.3683 2.7236 -2.9049 H 0 0 0 0 0 0 | |
| 16808 -5.0064 2.3306 -3.3348 H 0 0 0 0 0 0 | |
| 16809 -5.7228 -3.2797 -2.9569 H 0 0 0 0 0 0 | |
| 16810 -6.6689 -1.8642 -3.3756 H 0 0 0 0 0 0 | |
| 16811 1.4215 -0.9109 -2.2337 H 0 0 0 0 0 0 | |
| 16812 0.9454 -1.2441 -0.5507 H 0 0 0 0 0 0 | |
| 16813 1.2615 1.6081 -2.9520 H 0 0 0 0 0 0 | |
| 16814 1.2340 2.8318 -1.6780 H 0 0 0 0 0 0 | |
| 16815 -1.0890 2.5127 -1.2030 H 0 0 0 0 0 0 | |
| 16816 -0.9573 2.5505 -2.9710 H 0 0 0 0 0 0 | |
| 16817 3.0757 1.8922 -0.6379 H 0 0 0 0 0 0 | |
| 16818 3.2435 0.5526 -1.7584 H 0 0 0 0 0 0 | |
| 16819 2.2716 1.2441 1.8445 H 0 0 0 0 0 0 | |
| 16820 3.0830 -0.0976 3.7436 H 0 0 0 0 0 0 | |
| 16821 4.3409 -1.3692 -0.8917 H 0 0 0 0 0 0 | |
| 16822 1 2 2 0 0 0 | |
| 16823 1 6 1 0 0 0 | |
| 16824 2 3 1 0 0 0 | |
| 16825 2 11 1 0 0 0 | |
| 16826 3 4 2 0 0 0 | |
| 16827 4 5 1 0 0 0 | |
| 16828 4 7 1 0 0 0 | |
| 16829 5 6 2 0 0 0 | |
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| 16863 22 39 1 0 0 0 | |
| 16864 M END | |
| 16865 > <Name> | |
| 16866 7-5 | |
| 16867 | |
| 16868 > <Family> | |
| 16869 E | |
| 16870 | |
| 16871 > <PC_uM> | |
| 16872 24.100000 | |
| 16873 | |
| 16874 > <TG_uM> | |
| 16875 22.300000 | |
| 16876 | |
| 16877 > <RL_uM> | |
| 16878 20.600000 | |
| 16879 | |
| 16880 > <set> | |
| 16881 1 | |
| 16882 | |
| 16883 $$$$ | |
| 16884 7-6 | |
| 16885 Cerius2 12180216023D 1 1.00000 | |
| 16886 Structure written by MMmdl. | |
| 16887 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 16888 -4.5922 -0.1760 -2.7483 N 0 0 0 0 0 0 | |
| 16889 -4.4027 -1.5014 -2.6364 C 0 0 0 0 0 0 | |
| 16890 -3.2664 -2.1077 -2.2935 N 0 0 0 0 0 0 | |
| 16891 -2.2767 -1.2393 -2.0587 C 0 0 0 0 0 0 | |
| 16892 -2.3375 0.1472 -2.1411 C 0 0 0 0 0 0 | |
| 16893 -3.5746 0.6794 -2.5048 C 0 0 0 0 0 0 | |
| 16894 -1.0216 -1.6418 -1.6892 O 0 0 0 0 0 0 | |
| 16895 -0.2946 -0.5103 -1.5345 C 0 0 0 0 0 0 | |
| 16896 -1.0420 0.6127 -1.8054 C 0 0 0 0 0 0 | |
| 16897 -3.8237 2.0223 -2.6303 N 0 0 0 0 0 0 | |
| 16898 -5.4769 -2.2980 -2.8986 N 0 0 0 0 0 0 | |
| 16899 1.1408 -0.5632 -1.1486 C 0 0 0 0 0 0 | |
| 16900 1.5684 0.7769 -0.6575 N 0 0 0 0 0 0 | |
| 16901 1.1151 1.8547 -1.5849 C 0 0 0 0 0 0 | |
| 16902 -0.4349 1.9641 -1.6856 C 0 0 0 0 0 0 | |
| 16903 3.0347 0.8385 -0.4880 C 0 0 0 0 0 0 | |
| 16904 3.5402 0.0162 0.6825 C 0 0 0 0 0 0 | |
| 16905 3.3233 0.4394 2.0112 C 0 0 0 0 0 0 | |
| 16906 3.7802 -0.3162 3.0981 C 0 0 0 0 0 0 | |
| 16907 4.4641 -1.5082 2.8864 C 0 0 0 0 0 0 | |
| 16908 4.6937 -1.9449 1.5861 C 0 0 0 0 0 0 | |
| 16909 4.2392 -1.1933 0.4949 C 0 0 0 0 0 0 | |
| 16910 4.5812 -1.8353 -1.0767 Cl 0 0 0 0 0 0 | |
| 16911 2.4969 1.9156 2.3877 Cl 0 0 0 0 0 0 | |
| 16912 -3.1153 2.7225 -2.4553 H 0 0 0 0 0 0 | |
| 16913 -4.7510 2.3314 -2.8959 H 0 0 0 0 0 0 | |
| 16914 -5.3877 -3.3009 -2.8284 H 0 0 0 0 0 0 | |
| 16915 -6.3562 -1.8777 -3.1612 H 0 0 0 0 0 0 | |
| 16916 1.7251 -0.8658 -2.0258 H 0 0 0 0 0 0 | |
| 16917 1.2721 -1.3127 -0.3611 H 0 0 0 0 0 0 | |
| 16918 1.5340 1.6811 -2.5858 H 0 0 0 0 0 0 | |
| 16919 1.4900 2.8269 -1.2417 H 0 0 0 0 0 0 | |
| 16920 -0.8244 2.4496 -0.7827 H 0 0 0 0 0 0 | |
| 16921 -0.7002 2.5870 -2.5464 H 0 0 0 0 0 0 | |
| 16922 3.3450 1.8759 -0.3013 H 0 0 0 0 0 0 | |
| 16923 3.5406 0.5806 -1.4253 H 0 0 0 0 0 0 | |
| 16924 3.6062 0.0222 4.1180 H 0 0 0 0 0 0 | |
| 16925 4.8186 -2.0943 3.7319 H 0 0 0 0 0 0 | |
| 16926 5.2312 -2.8784 1.4280 H 0 0 0 0 0 0 | |
| 16927 1 2 2 0 0 0 | |
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| 16962 19 20 2 0 0 0 | |
| 16963 19 37 1 0 0 0 | |
| 16964 20 21 1 0 0 0 | |
| 16965 20 38 1 0 0 0 | |
| 16966 21 22 2 0 0 0 | |
| 16967 21 39 1 0 0 0 | |
| 16968 22 23 1 0 0 0 | |
| 16969 M END | |
| 16970 > <Name> | |
| 16971 7-6 | |
| 16972 | |
| 16973 > <Family> | |
| 16974 E | |
| 16975 | |
| 16976 > <PC_uM> | |
| 16977 40.500000 | |
| 16978 | |
| 16979 > <TG_uM> | |
| 16980 31.700000 | |
| 16981 | |
| 16982 > <RL_uM> | |
| 16983 81.200000 | |
| 16984 | |
| 16985 > <set> | |
| 16986 0 | |
| 16987 | |
| 16988 $$$$ | |
| 16989 7-7 | |
| 16990 Cerius2 12180216023D 1 1.00000 | |
| 16991 Structure written by MMmdl. | |
| 16992 58 61 0 0 0 0 0 0 0 0999 V2000 | |
| 16993 -4.5239 1.8664 -5.3010 N 0 0 0 0 0 0 | |
| 16994 -4.2458 0.5537 -5.3669 C 0 0 0 0 0 0 | |
| 16995 -3.1064 -0.0291 -4.9945 N 0 0 0 0 0 0 | |
| 16996 -2.2133 0.8505 -4.5272 C 0 0 0 0 0 0 | |
| 16997 -2.3718 2.2265 -4.4090 C 0 0 0 0 0 0 | |
| 16998 -3.6039 2.7332 -4.8223 C 0 0 0 0 0 0 | |
| 16999 -0.9731 0.4725 -4.0875 O 0 0 0 0 0 0 | |
| 17000 -0.3535 1.6083 -3.6882 C 0 0 0 0 0 0 | |
| 17001 -1.1554 2.7117 -3.8680 C 0 0 0 0 0 0 | |
| 17002 -3.9418 4.0615 -4.7723 N 0 0 0 0 0 0 | |
| 17003 -5.2251 -0.2550 -5.8611 N 0 0 0 0 0 0 | |
| 17004 1.0363 1.5836 -3.1564 C 0 0 0 0 0 0 | |
| 17005 1.3000 2.8533 -2.4186 N 0 0 0 0 0 0 | |
| 17006 0.8632 4.0349 -3.2196 C 0 0 0 0 0 0 | |
| 17007 -0.6712 4.0632 -3.4812 C 0 0 0 0 0 0 | |
| 17008 2.7341 2.9752 -2.0903 C 0 0 0 0 0 0 | |
| 17009 3.2095 1.9487 -1.0798 C 0 0 0 0 0 0 | |
| 17010 2.5496 1.7915 0.1491 C 0 0 0 0 0 0 | |
| 17011 2.9973 0.8556 1.0860 C 0 0 0 0 0 0 | |
| 17012 4.1199 0.0690 0.8087 C 0 0 0 0 0 0 | |
| 17013 4.7991 0.2382 -0.4036 C 0 0 0 0 0 0 | |
| 17014 4.3445 1.1686 -1.3429 C 0 0 0 0 0 0 | |
| 17015 4.6388 -0.9286 1.7851 C 0 0 0 0 0 0 | |
| 17016 5.8417 -1.1679 1.8485 O 0 0 0 0 0 0 | |
| 17017 3.7012 -1.5745 2.5593 N 0 0 0 0 0 0 | |
| 17018 4.0716 -2.6166 3.5144 C 0 0 0 0 0 0 | |
| 17019 4.2810 -3.9431 2.7665 C 0 0 0 0 0 0 | |
| 17020 3.0133 -2.8201 4.6072 C 0 0 0 0 0 0 | |
| 17021 5.1984 -4.7338 3.3707 O 0 0 0 0 0 0 | |
| 17022 3.6904 -4.3208 1.7620 O 0 0 0 0 0 0 | |
| 17023 2.8597 -1.6176 5.5406 C 0 0 0 0 0 0 | |
| 17024 1.9671 -0.5384 4.9823 C 0 0 0 0 0 0 | |
| 17025 2.0385 0.5934 5.7151 O 0 0 0 0 0 0 | |
| 17026 1.2250 -0.6229 4.0152 O 0 0 0 0 0 0 | |
| 17027 -3.3118 4.7667 -4.4139 H 0 0 0 0 0 0 | |
| 17028 -4.8602 4.3510 -5.0868 H 0 0 0 0 0 0 | |
| 17029 -5.0679 -1.2496 -5.9312 H 0 0 0 0 0 0 | |
| 17030 -6.1023 0.1482 -6.1558 H 0 0 0 0 0 0 | |
| 17031 1.7328 1.4635 -3.9955 H 0 0 0 0 0 0 | |
| 17032 1.1478 0.7251 -2.4855 H 0 0 0 0 0 0 | |
| 17033 1.3959 4.0478 -4.1808 H 0 0 0 0 0 0 | |
| 17034 1.1237 4.9611 -2.6929 H 0 0 0 0 0 0 | |
| 17035 -1.1901 4.3779 -2.5677 H 0 0 0 0 0 0 | |
| 17036 -0.8931 4.7941 -4.2660 H 0 0 0 0 0 0 | |
| 17037 2.9293 3.9584 -1.6417 H 0 0 0 0 0 0 | |
| 17038 3.3418 2.9245 -3.0036 H 0 0 0 0 0 0 | |
| 17039 1.6775 2.4016 0.3821 H 0 0 0 0 0 0 | |
| 17040 2.4713 0.7713 2.0330 H 0 0 0 0 0 0 | |
| 17041 5.6820 -0.3575 -0.6280 H 0 0 0 0 0 0 | |
| 17042 4.8875 1.2799 -2.2810 H 0 0 0 0 0 0 | |
| 17043 2.7126 -1.4408 2.3626 H 0 0 0 0 0 0 | |
| 17044 5.0331 -2.3311 3.9591 H 0 0 0 0 0 0 | |
| 17045 3.3102 -3.6828 5.2184 H 0 0 0 0 0 0 | |
| 17046 2.0492 -3.0844 4.1548 H 0 0 0 0 0 0 | |
| 17047 5.2485 -5.5550 2.8245 H 0 0 0 0 0 0 | |
| 17048 3.8409 -1.1897 5.7733 H 0 0 0 0 0 0 | |
| 17049 2.3973 -1.9538 6.4760 H 0 0 0 0 0 0 | |
| 17050 1.4108 1.2280 5.2929 H 0 0 0 0 0 0 | |
| 17051 1 2 2 0 0 0 | |
| 17052 1 6 1 0 0 0 | |
| 17053 2 3 1 0 0 0 | |
| 17054 2 11 1 0 0 0 | |
| 17055 3 4 2 0 0 0 | |
| 17056 4 5 1 0 0 0 | |
| 17057 4 7 1 0 0 0 | |
| 17058 5 6 2 0 0 0 | |
| 17059 5 9 1 0 0 0 | |
| 17060 6 10 1 0 0 0 | |
| 17061 7 8 1 0 0 0 | |
| 17062 8 9 2 0 0 0 | |
| 17063 8 12 1 0 0 0 | |
| 17064 9 15 1 0 0 0 | |
| 17065 10 35 1 0 0 0 | |
| 17066 10 36 1 0 0 0 | |
| 17067 11 37 1 0 0 0 | |
| 17068 11 38 1 0 0 0 | |
| 17069 12 13 1 0 0 0 | |
| 17070 12 39 1 0 0 0 | |
| 17071 12 40 1 0 0 0 | |
| 17072 13 14 1 0 0 0 | |
| 17073 13 16 1 0 0 0 | |
| 17074 14 15 1 0 0 0 | |
| 17075 14 41 1 0 0 0 | |
| 17076 14 42 1 0 0 0 | |
| 17077 15 43 1 0 0 0 | |
| 17078 15 44 1 0 0 0 | |
| 17079 16 17 1 0 0 0 | |
| 17080 16 45 1 0 0 0 | |
| 17081 16 46 1 0 0 0 | |
| 17082 17 18 2 0 0 0 | |
| 17083 17 22 1 0 0 0 | |
| 17084 18 19 1 0 0 0 | |
| 17085 18 47 1 0 0 0 | |
| 17086 19 20 2 0 0 0 | |
| 17087 19 48 1 0 0 0 | |
| 17088 20 21 1 0 0 0 | |
| 17089 20 23 1 0 0 0 | |
| 17090 21 22 2 0 0 0 | |
| 17091 21 49 1 0 0 0 | |
| 17092 22 50 1 0 0 0 | |
| 17093 23 24 2 0 0 0 | |
| 17094 23 25 1 0 0 0 | |
| 17095 25 26 1 0 0 0 | |
| 17096 25 51 1 0 0 0 | |
| 17097 26 27 1 0 0 0 | |
| 17098 26 28 1 0 0 0 | |
| 17099 26 52 1 0 0 0 | |
| 17100 27 29 1 0 0 0 | |
| 17101 27 30 2 0 0 0 | |
| 17102 28 31 1 0 0 0 | |
| 17103 28 53 1 0 0 0 | |
| 17104 28 54 1 0 0 0 | |
| 17105 29 55 1 0 0 0 | |
| 17106 31 32 1 0 0 0 | |
| 17107 31 56 1 0 0 0 | |
| 17108 31 57 1 0 0 0 | |
| 17109 32 33 1 0 0 0 | |
| 17110 32 34 2 0 0 0 | |
| 17111 33 58 1 0 0 0 | |
| 17112 M END | |
| 17113 > <Name> | |
| 17114 7-7 | |
| 17115 | |
| 17116 > <Family> | |
| 17117 E | |
| 17118 | |
| 17119 > <PC_uM> | |
| 17120 10.900000 | |
| 17121 | |
| 17122 > <TG_uM> | |
| 17123 21.500000 | |
| 17124 | |
| 17125 > <RL_uM> | |
| 17126 85.800000 | |
| 17127 | |
| 17128 > <set> | |
| 17129 2 | |
| 17130 | |
| 17131 $$$$ | |
| 17132 1-Methotrexate | |
| 17133 Cerius2 12180216023D 1 1.00000 | |
| 17134 Structure written by MMmdl. | |
| 17135 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17136 -6.6420 -3.9946 1.1248 N 0 0 0 0 0 0 | |
| 17137 -5.9347 -5.0567 0.7500 C 0 0 0 0 0 0 | |
| 17138 -4.6325 -5.0368 0.4830 N 0 0 0 0 0 0 | |
| 17139 -3.9943 -3.8765 0.6031 C 0 0 0 0 0 0 | |
| 17140 -4.6202 -2.6841 0.9875 C 0 0 0 0 0 0 | |
| 17141 -5.9845 -2.8263 1.2251 C 0 0 0 0 0 0 | |
| 17142 -2.6826 -3.8805 0.3365 N 0 0 0 0 0 0 | |
| 17143 -2.0048 -2.7062 0.4564 C 0 0 0 0 0 0 | |
| 17144 -2.6099 -1.5237 0.8414 C 0 0 0 0 0 0 | |
| 17145 -3.9400 -1.4990 1.1075 N 0 0 0 0 0 0 | |
| 17146 -1.8132 -0.2413 0.9721 C 0 0 0 0 0 0 | |
| 17147 -1.4074 0.3110 -0.3405 N 0 0 0 0 0 0 | |
| 17148 -0.0949 0.7341 -0.5311 C 0 0 0 0 0 0 | |
| 17149 0.2203 1.9063 -1.2391 C 0 0 0 0 0 0 | |
| 17150 1.5437 2.3312 -1.4232 C 0 0 0 0 0 0 | |
| 17151 2.6040 1.5769 -0.9203 C 0 0 0 0 0 0 | |
| 17152 2.3224 0.4027 -0.2216 C 0 0 0 0 0 0 | |
| 17153 0.9927 -0.0071 -0.0384 C 0 0 0 0 0 0 | |
| 17154 -6.7449 -1.7492 1.6636 N 0 0 0 0 0 0 | |
| 17155 -6.5900 -6.2427 0.6350 N 0 0 0 0 0 0 | |
| 17156 3.9936 2.0762 -1.1175 C 0 0 0 0 0 0 | |
| 17157 4.2057 3.2772 -1.2728 O 0 0 0 0 0 0 | |
| 17158 4.9939 1.1355 -1.1319 N 0 0 0 0 0 0 | |
| 17159 6.4121 1.4770 -1.2926 C 0 0 0 0 0 0 | |
| 17160 7.2028 0.2495 -1.7842 C 0 0 0 0 0 0 | |
| 17161 8.3946 0.2240 -2.0648 O 0 0 0 0 0 0 | |
| 17162 6.4500 -0.8744 -1.8747 O 0 0 0 0 0 0 | |
| 17163 6.9787 1.9892 0.0390 C 0 0 0 0 0 0 | |
| 17164 8.2528 2.8121 -0.1399 C 0 0 0 0 0 0 | |
| 17165 8.6609 3.4666 1.1519 C 0 0 0 0 0 0 | |
| 17166 8.7003 4.6709 1.3622 O 0 0 0 0 0 0 | |
| 17167 9.0124 2.5713 2.0968 O 0 0 0 0 0 0 | |
| 17168 -2.4832 0.8805 -1.1590 C 0 0 0 0 0 0 | |
| 17169 -0.9436 -2.7515 0.2295 H 0 0 0 0 0 0 | |
| 17170 -0.9667 -0.4307 1.6425 H 0 0 0 0 0 0 | |
| 17171 -2.4279 0.5086 1.4882 H 0 0 0 0 0 0 | |
| 17172 -0.5622 2.5418 -1.6500 H 0 0 0 0 0 0 | |
| 17173 1.7317 3.2564 -1.9649 H 0 0 0 0 0 0 | |
| 17174 3.1146 -0.2050 0.2085 H 0 0 0 0 0 0 | |
| 17175 0.8334 -0.9445 0.4907 H 0 0 0 0 0 0 | |
| 17176 -6.4560 -0.8205 1.3702 H 0 0 0 0 0 0 | |
| 17177 -7.7394 -1.9070 1.7832 H 0 0 0 0 0 0 | |
| 17178 -6.0901 -7.0719 0.3499 H 0 0 0 0 0 0 | |
| 17179 -7.5804 -6.2858 0.8279 H 0 0 0 0 0 0 | |
| 17180 4.7742 0.1424 -1.1218 H 0 0 0 0 0 0 | |
| 17181 6.4690 2.2441 -2.0737 H 0 0 0 0 0 0 | |
| 17182 7.0611 -1.5816 -2.1920 H 0 0 0 0 0 0 | |
| 17183 7.1717 1.1454 0.7143 H 0 0 0 0 0 0 | |
| 17184 6.2344 2.6149 0.5493 H 0 0 0 0 0 0 | |
| 17185 8.0898 3.6070 -0.8767 H 0 0 0 0 0 0 | |
| 17186 9.0898 2.2050 -0.4982 H 0 0 0 0 0 0 | |
| 17187 9.2636 3.0976 2.8935 H 0 0 0 0 0 0 | |
| 17188 -2.2222 0.8543 -2.2230 H 0 0 0 0 0 0 | |
| 17189 -2.6942 1.9134 -0.8612 H 0 0 0 0 0 0 | |
| 17190 -3.4111 0.3100 -1.0516 H 0 0 0 0 0 0 | |
| 17191 1 2 2 0 0 0 | |
| 17192 1 6 1 0 0 0 | |
| 17193 2 3 1 0 0 0 | |
| 17194 2 20 1 0 0 0 | |
| 17195 3 4 2 0 0 0 | |
| 17196 4 5 1 0 0 0 | |
| 17197 4 7 1 0 0 0 | |
| 17198 5 6 2 0 0 0 | |
| 17199 5 10 1 0 0 0 | |
| 17200 6 19 1 0 0 0 | |
| 17201 7 8 2 0 0 0 | |
| 17202 8 9 1 0 0 0 | |
| 17203 8 34 1 0 0 0 | |
| 17204 9 10 2 0 0 0 | |
| 17205 9 11 1 0 0 0 | |
| 17206 11 12 1 0 0 0 | |
| 17207 11 35 1 0 0 0 | |
| 17208 11 36 1 0 0 0 | |
| 17209 12 13 1 0 0 0 | |
| 17210 12 33 1 0 0 0 | |
| 17211 13 14 2 0 0 0 | |
| 17212 13 18 1 0 0 0 | |
| 17213 14 15 1 0 0 0 | |
| 17214 14 37 1 0 0 0 | |
| 17215 15 16 2 0 0 0 | |
| 17216 15 38 1 0 0 0 | |
| 17217 16 17 1 0 0 0 | |
| 17218 16 21 1 0 0 0 | |
| 17219 17 18 2 0 0 0 | |
| 17220 17 39 1 0 0 0 | |
| 17221 18 40 1 0 0 0 | |
| 17222 19 41 1 0 0 0 | |
| 17223 19 42 1 0 0 0 | |
| 17224 20 43 1 0 0 0 | |
| 17225 20 44 1 0 0 0 | |
| 17226 21 22 2 0 0 0 | |
| 17227 21 23 1 0 0 0 | |
| 17228 23 24 1 0 0 0 | |
| 17229 23 45 1 0 0 0 | |
| 17230 24 25 1 0 0 0 | |
| 17231 24 28 1 0 0 0 | |
| 17232 24 46 1 0 0 0 | |
| 17233 25 26 2 0 0 0 | |
| 17234 25 27 1 0 0 0 | |
| 17235 27 47 1 0 0 0 | |
| 17236 28 29 1 0 0 0 | |
| 17237 28 48 1 0 0 0 | |
| 17238 28 49 1 0 0 0 | |
| 17239 29 30 1 0 0 0 | |
| 17240 29 50 1 0 0 0 | |
| 17241 29 51 1 0 0 0 | |
| 17242 30 31 2 0 0 0 | |
| 17243 30 32 1 0 0 0 | |
| 17244 32 52 1 0 0 0 | |
| 17245 33 53 1 0 0 0 | |
| 17246 33 54 1 0 0 0 | |
| 17247 33 55 1 0 0 0 | |
| 17248 M END | |
| 17249 > <Name> | |
| 17250 1-Methotrexate | |
| 17251 | |
| 17252 > <Family> | |
| 17253 F.1 | |
| 17254 | |
| 17255 > <PC_uM> | |
| 17256 0.001300 | |
| 17257 | |
| 17258 > <TG_uM> | |
| 17259 0.014000 | |
| 17260 | |
| 17261 > <RL_uM> | |
| 17262 0.002500 | |
| 17263 | |
| 17264 > <set> | |
| 17265 1 | |
| 17266 | |
| 17267 $$$$ | |
| 17268 1-29630 | |
| 17269 Cerius2 12180216023D 1 1.00000 | |
| 17270 Structure written by MMmdl. | |
| 17271 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17272 -6.9179 -3.7044 1.1295 N 0 0 0 0 0 0 | |
| 17273 -6.2848 -4.8670 0.9973 C 0 0 0 0 0 0 | |
| 17274 -4.9684 -4.9951 0.8652 N 0 0 0 0 0 0 | |
| 17275 -4.2363 -3.8857 0.8630 C 0 0 0 0 0 0 | |
| 17276 -4.7762 -2.5989 0.9877 C 0 0 0 0 0 0 | |
| 17277 -6.1636 -2.5914 1.1116 C 0 0 0 0 0 0 | |
| 17278 -2.9130 -4.0400 0.7339 N 0 0 0 0 0 0 | |
| 17279 -2.1400 -2.9210 0.7249 C 0 0 0 0 0 0 | |
| 17280 -2.6607 -1.6456 0.8493 C 0 0 0 0 0 0 | |
| 17281 -3.9991 -1.4679 0.9789 N 0 0 0 0 0 0 | |
| 17282 -1.7567 -0.4300 0.8179 C 0 0 0 0 0 0 | |
| 17283 -1.2526 -0.1570 -0.5382 N 0 0 0 0 0 0 | |
| 17284 0.0337 0.4012 -0.6445 C 0 0 0 0 0 0 | |
| 17285 0.3652 1.7042 -0.2083 C 0 0 0 0 0 0 | |
| 17286 1.6624 2.2140 -0.3507 C 0 0 0 0 0 0 | |
| 17287 2.6709 1.4371 -0.9264 C 0 0 0 0 0 0 | |
| 17288 2.3719 0.1523 -1.3809 C 0 0 0 0 0 0 | |
| 17289 1.0734 -0.3528 -1.2406 C 0 0 0 0 0 0 | |
| 17290 -6.8526 -1.4001 1.3022 N 0 0 0 0 0 0 | |
| 17291 -7.0356 -6.0007 0.9999 N 0 0 0 0 0 0 | |
| 17292 4.0292 2.0311 -1.0697 C 0 0 0 0 0 0 | |
| 17293 4.1610 3.2452 -1.2033 O 0 0 0 0 0 0 | |
| 17294 5.0907 1.1620 -1.0235 N 0 0 0 0 0 0 | |
| 17295 6.4874 1.5833 -1.1981 C 0 0 0 0 0 0 | |
| 17296 7.3503 0.3760 -1.6153 C 0 0 0 0 0 0 | |
| 17297 8.5395 0.4041 -1.9062 O 0 0 0 0 0 0 | |
| 17298 6.6698 -0.7969 -1.6142 O 0 0 0 0 0 0 | |
| 17299 7.0222 2.2057 0.0999 C 0 0 0 0 0 0 | |
| 17300 8.2632 3.0679 -0.1291 C 0 0 0 0 0 0 | |
| 17301 8.6556 3.8195 1.1144 C 0 0 0 0 0 0 | |
| 17302 8.7478 5.0353 1.2134 O 0 0 0 0 0 0 | |
| 17303 8.9500 3.0028 2.1462 O 0 0 0 0 0 0 | |
| 17304 -2.2086 0.2822 -1.5535 C 0 0 0 0 0 0 | |
| 17305 0.7818 -1.9576 -1.8362 Cl 0 0 0 0 0 0 | |
| 17306 -0.8030 2.7659 0.5088 Cl 0 0 0 0 0 0 | |
| 17307 -1.0725 -3.0864 0.6112 H 0 0 0 0 0 0 | |
| 17308 -0.9288 -0.6095 1.5168 H 0 0 0 0 0 0 | |
| 17309 -2.3162 0.4325 1.1983 H 0 0 0 0 0 0 | |
| 17310 1.8880 3.2222 -0.0080 H 0 0 0 0 0 0 | |
| 17311 3.1295 -0.4560 -1.8681 H 0 0 0 0 0 0 | |
| 17312 -6.4507 -0.5558 0.9048 H 0 0 0 0 0 0 | |
| 17313 -7.8639 -1.4555 1.3492 H 0 0 0 0 0 0 | |
| 17314 -6.5897 -6.9012 0.9019 H 0 0 0 0 0 0 | |
| 17315 -8.0386 -5.9361 1.0949 H 0 0 0 0 0 0 | |
| 17316 4.9467 0.1658 -0.8804 H 0 0 0 0 0 0 | |
| 17317 6.5009 2.3056 -2.0224 H 0 0 0 0 0 0 | |
| 17318 7.3232 -1.4856 -1.8855 H 0 0 0 0 0 0 | |
| 17319 7.2455 1.4156 0.8287 H 0 0 0 0 0 0 | |
| 17320 6.2490 2.8304 0.5655 H 0 0 0 0 0 0 | |
| 17321 8.0648 3.8079 -0.9133 H 0 0 0 0 0 0 | |
| 17322 9.1234 2.4730 -0.4509 H 0 0 0 0 0 0 | |
| 17323 9.2137 3.5908 2.8946 H 0 0 0 0 0 0 | |
| 17324 -1.7418 0.3322 -2.5440 H 0 0 0 0 0 0 | |
| 17325 -2.6221 1.2670 -1.3136 H 0 0 0 0 0 0 | |
| 17326 -3.0416 -0.4240 -1.6302 H 0 0 0 0 0 0 | |
| 17327 1 2 2 0 0 0 | |
| 17328 1 6 1 0 0 0 | |
| 17329 2 3 1 0 0 0 | |
| 17330 2 20 1 0 0 0 | |
| 17331 3 4 2 0 0 0 | |
| 17332 4 5 1 0 0 0 | |
| 17333 4 7 1 0 0 0 | |
| 17334 5 6 2 0 0 0 | |
| 17335 5 10 1 0 0 0 | |
| 17336 6 19 1 0 0 0 | |
| 17337 7 8 2 0 0 0 | |
| 17338 8 9 1 0 0 0 | |
| 17339 8 36 1 0 0 0 | |
| 17340 9 10 2 0 0 0 | |
| 17341 9 11 1 0 0 0 | |
| 17342 11 12 1 0 0 0 | |
| 17343 11 37 1 0 0 0 | |
| 17344 11 38 1 0 0 0 | |
| 17345 12 13 1 0 0 0 | |
| 17346 12 33 1 0 0 0 | |
| 17347 13 14 2 0 0 0 | |
| 17348 13 18 1 0 0 0 | |
| 17349 14 15 1 0 0 0 | |
| 17350 14 35 1 0 0 0 | |
| 17351 15 16 2 0 0 0 | |
| 17352 15 39 1 0 0 0 | |
| 17353 16 17 1 0 0 0 | |
| 17354 16 21 1 0 0 0 | |
| 17355 17 18 2 0 0 0 | |
| 17356 17 40 1 0 0 0 | |
| 17357 18 34 1 0 0 0 | |
| 17358 19 41 1 0 0 0 | |
| 17359 19 42 1 0 0 0 | |
| 17360 20 43 1 0 0 0 | |
| 17361 20 44 1 0 0 0 | |
| 17362 21 22 2 0 0 0 | |
| 17363 21 23 1 0 0 0 | |
| 17364 23 24 1 0 0 0 | |
| 17365 23 45 1 0 0 0 | |
| 17366 24 25 1 0 0 0 | |
| 17367 24 28 1 0 0 0 | |
| 17368 24 46 1 0 0 0 | |
| 17369 25 26 2 0 0 0 | |
| 17370 25 27 1 0 0 0 | |
| 17371 27 47 1 0 0 0 | |
| 17372 28 29 1 0 0 0 | |
| 17373 28 48 1 0 0 0 | |
| 17374 28 49 1 0 0 0 | |
| 17375 29 30 1 0 0 0 | |
| 17376 29 50 1 0 0 0 | |
| 17377 29 51 1 0 0 0 | |
| 17378 30 31 2 0 0 0 | |
| 17379 30 32 1 0 0 0 | |
| 17380 32 52 1 0 0 0 | |
| 17381 33 53 1 0 0 0 | |
| 17382 33 54 1 0 0 0 | |
| 17383 33 55 1 0 0 0 | |
| 17384 M END | |
| 17385 > <Name> | |
| 17386 1-29630 | |
| 17387 | |
| 17388 > <Family> | |
| 17389 F.1 | |
| 17390 | |
| 17391 > <PC_uM> | |
| 17392 0.000035 | |
| 17393 | |
| 17394 > <TG_uM> | |
| 17395 0.001230 | |
| 17396 | |
| 17397 > <RL_uM> | |
| 17398 0.000330 | |
| 17399 | |
| 17400 > <set> | |
| 17401 0 | |
| 17402 | |
| 17403 $$$$ | |
| 17404 1-98535 | |
| 17405 Cerius2 12180216023D 1 1.00000 | |
| 17406 Structure written by MMmdl. | |
| 17407 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 17408 -7.2694 -1.1830 1.1990 N 0 0 0 0 0 0 | |
| 17409 -7.5164 -2.4812 1.0467 C 0 0 0 0 0 0 | |
| 17410 -6.6008 -3.3875 0.7203 N 0 0 0 0 0 0 | |
| 17411 -5.3533 -2.9673 0.5365 C 0 0 0 0 0 0 | |
| 17412 -4.9575 -1.6292 0.6639 C 0 0 0 0 0 0 | |
| 17413 -6.0051 -0.7729 0.9948 C 0 0 0 0 0 0 | |
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| 17508 M END | |
| 17509 > <Name> | |
| 17510 1-98535 | |
| 17511 | |
| 17512 > <Family> | |
| 17513 F.1 | |
| 17514 | |
| 17515 > <PC_uM> | |
| 17516 0.028000 | |
| 17517 | |
| 17518 > <TG_uM> | |
| 17519 N/A | |
| 17520 | |
| 17521 > <RL_uM> | |
| 17522 0.017000 | |
| 17523 | |
| 17524 > <set> | |
| 17525 0 | |
| 17526 | |
| 17527 $$$$ | |
| 17528 1-98579 | |
| 17529 Cerius2 12180216023D 1 1.00000 | |
| 17530 Structure written by MMmdl. | |
| 17531 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17532 -6.8761 -3.7873 0.9942 N 0 0 0 0 0 0 | |
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| 17643 33 55 1 0 0 0 | |
| 17644 M END | |
| 17645 > <Name> | |
| 17646 1-98579 | |
| 17647 | |
| 17648 > <Family> | |
| 17649 F.1 | |
| 17650 | |
| 17651 > <PC_uM> | |
| 17652 0.000210 | |
| 17653 | |
| 17654 > <TG_uM> | |
| 17655 0.000930 | |
| 17656 | |
| 17657 > <RL_uM> | |
| 17658 0.001450 | |
| 17659 | |
| 17660 > <set> | |
| 17661 0 | |
| 17662 | |
| 17663 $$$$ | |
| 17664 1-98580 | |
| 17665 Cerius2 12180216023D 1 1.00000 | |
| 17666 Structure written by MMmdl. | |
| 17667 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17668 -6.5267 -2.1426 2.1428 N 0 0 0 0 0 0 | |
| 17669 -6.7648 -3.4363 1.9455 C 0 0 0 0 0 0 | |
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| 17780 M END | |
| 17781 > <Name> | |
| 17782 1-98580 | |
| 17783 | |
| 17784 > <Family> | |
| 17785 F.1 | |
| 17786 | |
| 17787 > <PC_uM> | |
| 17788 0.001090 | |
| 17789 | |
| 17790 > <TG_uM> | |
| 17791 0.000950 | |
| 17792 | |
| 17793 > <RL_uM> | |
| 17794 0.000550 | |
| 17795 | |
| 17796 > <set> | |
| 17797 1 | |
| 17798 | |
| 17799 $$$$ | |
| 17800 1-107146 | |
| 17801 Cerius2 12180216023D 1 1.00000 | |
| 17802 Structure written by MMmdl. | |
| 17803 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17804 -6.5322 -4.5478 2.5210 N 0 0 0 0 0 0 | |
| 17805 -6.0144 -5.5455 1.8097 C 0 0 0 0 0 0 | |
| 17806 -4.7665 -5.5749 1.3537 N 0 0 0 0 0 0 | |
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| 17816 0.2209 0.0286 1.0729 C 0 0 0 0 0 0 | |
| 17817 0.5083 1.3920 0.8578 C 0 0 0 0 0 0 | |
| 17818 1.8116 1.8716 0.7181 C 0 0 0 0 0 0 | |
| 17819 2.8904 0.9888 0.7696 C 0 0 0 0 0 0 | |
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| 17916 M END | |
| 17917 > <Name> | |
| 17918 1-107146 | |
| 17919 | |
| 17920 > <Family> | |
| 17921 F.1 | |
| 17922 | |
| 17923 > <PC_uM> | |
| 17924 0.000720 | |
| 17925 | |
| 17926 > <TG_uM> | |
| 17927 0.011900 | |
| 17928 | |
| 17929 > <RL_uM> | |
| 17930 0.000360 | |
| 17931 | |
| 17932 > <set> | |
| 17933 0 | |
| 17934 | |
| 17935 $$$$ | |
| 17936 1-117356 | |
| 17937 Cerius2 12180216023D 1 1.00000 | |
| 17938 Structure written by MMmdl. | |
| 17939 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 17940 -6.5096 -4.5516 2.5462 N 0 0 0 0 0 0 | |
| 17941 -6.0163 -5.5169 1.7744 C 0 0 0 0 0 0 | |
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| 18052 M END | |
| 18053 > <Name> | |
| 18054 1-117356 | |
| 18055 | |
| 18056 > <Family> | |
| 18057 F.1 | |
| 18058 | |
| 18059 > <PC_uM> | |
| 18060 0.000880 | |
| 18061 | |
| 18062 > <TG_uM> | |
| 18063 N/A | |
| 18064 | |
| 18065 > <RL_uM> | |
| 18066 0.006200 | |
| 18067 | |
| 18068 > <set> | |
| 18069 0 | |
| 18070 | |
| 18071 $$$$ | |
| 18072 1-127977 | |
| 18073 Cerius2 12180216023D 1 1.00000 | |
| 18074 Structure written by MMmdl. | |
| 18075 60 62 0 0 0 0 0 0 0 0999 V2000 | |
| 18076 -7.2303 -5.0041 2.7850 N 0 0 0 0 0 0 | |
| 18077 -6.7598 -5.9780 2.0098 C 0 0 0 0 0 0 | |
| 18078 -5.5376 -5.9976 1.4868 N 0 0 0 0 0 0 | |
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| 18090 1.0400 1.4213 0.6692 C 0 0 0 0 0 0 | |
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| 18198 M END | |
| 18199 > <Name> | |
| 18200 1-127977 | |
| 18201 | |
| 18202 > <Family> | |
| 18203 F.1 | |
| 18204 | |
| 18205 > <PC_uM> | |
| 18206 >8 | |
| 18207 | |
| 18208 > <TG_uM> | |
| 18209 >8 | |
| 18210 | |
| 18211 > <RL_uM> | |
| 18212 >8 | |
| 18213 | |
| 18214 > <set> | |
| 18215 0 | |
| 18216 | |
| 18217 $$$$ | |
| 18218 1-131463 | |
| 18219 Cerius2 12180216023D 1 1.00000 | |
| 18220 Structure written by MMmdl. | |
| 18221 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 18222 -5.3060 0.4274 1.3659 N 0 0 0 0 0 0 | |
| 18223 -5.8963 -0.6492 0.8541 C 0 0 0 0 0 0 | |
| 18224 -5.2756 -1.5731 0.1279 N 0 0 0 0 0 0 | |
| 18225 -3.9773 -1.4079 -0.1035 C 0 0 0 0 0 0 | |
| 18226 -3.2344 -0.3230 0.3789 C 0 0 0 0 0 0 | |
| 18227 -3.9890 0.5710 1.1346 C 0 0 0 0 0 0 | |
| 18228 -3.3767 -2.3472 -0.8438 N 0 0 0 0 0 0 | |
| 18229 -2.0478 -2.2051 -1.0961 C 0 0 0 0 0 0 | |
| 18230 -1.2978 -1.1457 -0.6162 C 0 0 0 0 0 0 | |
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| 18232 0.1799 -1.0289 -0.9592 C 0 0 0 0 0 0 | |
| 18233 1.0533 -0.7950 0.2132 N 0 0 0 0 0 0 | |
| 18234 2.1706 0.0268 0.1379 C 0 0 0 0 0 0 | |
| 18235 2.7782 0.3566 -1.0849 C 0 0 0 0 0 0 | |
| 18236 3.9072 1.1877 -1.1560 C 0 0 0 0 0 0 | |
| 18237 4.4683 1.7186 0.0061 C 0 0 0 0 0 0 | |
| 18238 3.8880 1.4057 1.2355 C 0 0 0 0 0 0 | |
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| 18287 16 17 1 0 0 0 | |
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| 18299 24 37 1 0 0 0 | |
| 18300 24 38 1 0 0 0 | |
| 18301 24 39 1 0 0 0 | |
| 18302 M END | |
| 18303 > <Name> | |
| 18304 1-131463 | |
| 18305 | |
| 18306 > <Family> | |
| 18307 F.1 | |
| 18308 | |
| 18309 > <PC_uM> | |
| 18310 0.940000 | |
| 18311 | |
| 18312 > <TG_uM> | |
| 18313 2.270000 | |
| 18314 | |
| 18315 > <RL_uM> | |
| 18316 0.110000 | |
| 18317 | |
| 18318 > <set> | |
| 18319 1 | |
| 18320 | |
| 18321 $$$$ | |
| 18322 1-136735 | |
| 18323 Cerius2 12180216023D 1 1.00000 | |
| 18324 Structure written by MMmdl. | |
| 18325 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 18326 -6.6652 -2.4841 3.0506 N 0 0 0 0 0 0 | |
| 18327 -6.9097 -3.7658 2.7931 C 0 0 0 0 0 0 | |
| 18328 -5.9928 -4.6399 2.3916 N 0 0 0 0 0 0 | |
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| 18335 -3.0602 -2.4541 2.3081 N 0 0 0 0 0 0 | |
| 18336 -0.7143 -2.9649 1.6772 C 0 0 0 0 0 0 | |
| 18337 -0.5362 -2.0929 0.4969 N 0 0 0 0 0 0 | |
| 18338 0.5917 -1.2584 0.5392 C 0 0 0 0 0 0 | |
| 18339 0.4790 0.1460 0.5477 C 0 0 0 0 0 0 | |
| 18340 1.6169 0.9628 0.5941 C 0 0 0 0 0 0 | |
| 18341 2.8939 0.3908 0.6179 C 0 0 0 0 0 0 | |
| 18342 3.0233 -1.0008 0.6124 C 0 0 0 0 0 0 | |
| 18343 1.8833 -1.8116 0.5699 C 0 0 0 0 0 0 | |
| 18344 -5.1902 -0.7073 3.1348 N 0 0 0 0 0 0 | |
| 18345 -8.1850 -4.2109 2.9503 N 0 0 0 0 0 0 | |
| 18346 4.0764 1.2962 0.6793 C 0 0 0 0 0 0 | |
| 18347 3.9805 2.4059 1.1985 O 0 0 0 0 0 0 | |
| 18348 5.2393 0.8314 0.1168 N 0 0 0 0 0 0 | |
| 18349 6.4999 1.5841 0.1296 C 0 0 0 0 0 0 | |
| 18350 7.6873 0.6199 -0.0598 C 0 0 0 0 0 0 | |
| 18351 8.8739 0.9208 -0.0268 O 0 0 0 0 0 0 | |
| 18352 7.3086 -0.6582 -0.3083 O 0 0 0 0 0 0 | |
| 18353 6.4903 2.6519 -0.9736 C 0 0 0 0 0 0 | |
| 18354 7.5021 3.7661 -0.7204 C 0 0 0 0 0 0 | |
| 18355 7.4101 4.8174 -1.7917 C 0 0 0 0 0 0 | |
| 18356 8.0697 4.8493 -2.8211 O 0 0 0 0 0 0 | |
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| 18369 -8.9041 -3.5716 3.2559 H 0 0 0 0 0 0 | |
| 18370 5.2756 -0.0819 -0.3286 H 0 0 0 0 0 0 | |
| 18371 6.5911 2.0372 1.1235 H 0 0 0 0 0 0 | |
| 18372 8.1460 -1.1696 -0.4163 H 0 0 0 0 0 0 | |
| 18373 5.4922 3.1022 -1.0527 H 0 0 0 0 0 0 | |
| 18374 6.6860 2.1894 -1.9501 H 0 0 0 0 0 0 | |
| 18375 8.5294 3.3883 -0.7150 H 0 0 0 0 0 0 | |
| 18376 7.3371 4.2394 0.2545 H 0 0 0 0 0 0 | |
| 18377 6.4862 6.3804 -2.2795 H 0 0 0 0 0 0 | |
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| 18380 -0.0875 -3.4721 -1.0498 H 0 0 0 0 0 0 | |
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| 18437 33 55 1 0 0 0 | |
| 18438 M END | |
| 18439 > <Name> | |
| 18440 1-136735 | |
| 18441 | |
| 18442 > <Family> | |
| 18443 F.1 | |
| 18444 | |
| 18445 > <PC_uM> | |
| 18446 0.000104 | |
| 18447 | |
| 18448 > <TG_uM> | |
| 18449 0.001600 | |
| 18450 | |
| 18451 > <RL_uM> | |
| 18452 0.001650 | |
| 18453 | |
| 18454 > <set> | |
| 18455 0 | |
| 18456 | |
| 18457 $$$$ | |
| 18458 1-136736 | |
| 18459 Cerius2 12180216023D 1 1.00000 | |
| 18460 Structure written by MMmdl. | |
| 18461 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 18462 -6.5247 -4.5682 2.4798 N 0 0 0 0 0 0 | |
| 18463 -5.9849 -5.5629 1.7804 C 0 0 0 0 0 0 | |
| 18464 -4.7292 -5.5806 1.3446 N 0 0 0 0 0 0 | |
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| 18467 -5.7306 -3.5227 2.7690 C 0 0 0 0 0 0 | |
| 18468 -2.7036 -4.5698 1.1732 N 0 0 0 0 0 0 | |
| 18469 -1.8953 -3.5114 1.4507 C 0 0 0 0 0 0 | |
| 18470 -2.3149 -2.4152 2.1814 C 0 0 0 0 0 0 | |
| 18471 -3.5882 -2.3563 2.6455 N 0 0 0 0 0 0 | |
| 18472 -1.3755 -1.2614 2.4671 C 0 0 0 0 0 0 | |
| 18473 -1.0838 -0.4548 1.2603 N 0 0 0 0 0 0 | |
| 18474 0.2207 0.0408 1.1113 C 0 0 0 0 0 0 | |
| 18475 0.5163 1.3972 0.8729 C 0 0 0 0 0 0 | |
| 18476 1.8222 1.8702 0.7206 C 0 0 0 0 0 0 | |
| 18477 2.8997 0.9859 0.7831 C 0 0 0 0 0 0 | |
| 18478 2.6550 -0.3665 1.0174 C 0 0 0 0 0 0 | |
| 18479 1.3402 -0.8152 1.1741 C 0 0 0 0 0 0 | |
| 18480 -6.3409 -2.4815 3.4577 N 0 0 0 0 0 0 | |
| 18481 -6.7723 -6.6330 1.4920 N 0 0 0 0 0 0 | |
| 18482 4.2762 1.5312 0.6280 C 0 0 0 0 0 0 | |
| 18483 4.5220 2.6871 0.9648 O 0 0 0 0 0 0 | |
| 18484 5.2161 0.6920 0.0829 N 0 0 0 0 0 0 | |
| 18485 6.6263 1.0673 -0.0917 C 0 0 0 0 0 0 | |
| 18486 7.4981 -0.1986 -0.2117 C 0 0 0 0 0 0 | |
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| 18574 M END | |
| 18575 > <Name> | |
| 18576 1-136736 | |
| 18577 | |
| 18578 > <Family> | |
| 18579 F.1 | |
| 18580 | |
| 18581 > <PC_uM> | |
| 18582 0.000510 | |
| 18583 | |
| 18584 > <TG_uM> | |
| 18585 0.099000 | |
| 18586 | |
| 18587 > <RL_uM> | |
| 18588 0.004800 | |
| 18589 | |
| 18590 > <set> | |
| 18591 0 | |
| 18592 | |
| 18593 $$$$ | |
| 18594 1-137545 | |
| 18595 Cerius2 12180216023D 1 1.00000 | |
| 18596 Structure written by MMmdl. | |
| 18597 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 18598 -5.4183 -2.2565 1.3261 N 0 0 0 0 0 0 | |
| 18599 -5.0225 -3.4870 1.0117 C 0 0 0 0 0 0 | |
| 18600 -3.7622 -3.8322 0.7685 N 0 0 0 0 0 0 | |
| 18601 -2.8354 -2.8830 0.8471 C 0 0 0 0 0 0 | |
| 18602 -3.1163 -1.5481 1.1653 C 0 0 0 0 0 0 | |
| 18603 -4.4696 -1.3055 1.3864 C 0 0 0 0 0 0 | |
| 18604 -1.5733 -3.2555 0.6034 N 0 0 0 0 0 0 | |
| 18605 -0.6044 -2.3038 0.6751 C 0 0 0 0 0 0 | |
| 18606 -0.8672 -0.9837 0.9925 C 0 0 0 0 0 0 | |
| 18607 -2.1412 -0.5856 1.2379 N 0 0 0 0 0 0 | |
| 18608 0.2451 0.0443 1.0375 C 0 0 0 0 0 0 | |
| 18609 0.6103 0.5478 -0.3011 N 0 0 0 0 0 0 | |
| 18610 1.8935 1.0946 -0.4122 C 0 0 0 0 0 0 | |
| 18611 2.1922 2.4395 -0.0881 C 0 0 0 0 0 0 | |
| 18612 3.5113 2.9168 -0.2314 C 0 0 0 0 0 0 | |
| 18613 4.5444 2.0811 -0.6632 C 0 0 0 0 0 0 | |
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| 18637 3.5220 -1.6000 -1.8112 H 0 0 0 0 0 0 | |
| 18638 1.7906 -1.2980 -1.8197 H 0 0 0 0 0 0 | |
| 18639 2.6070 -1.7852 -0.3046 H 0 0 0 0 0 0 | |
| 18640 1.6148 4.2913 0.8639 H 0 0 0 0 0 0 | |
| 18641 0.4767 2.9843 1.1100 H 0 0 0 0 0 0 | |
| 18642 0.5767 3.7946 -0.4809 H 0 0 0 0 0 0 | |
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| 18689 26 45 1 0 0 0 | |
| 18690 M END | |
| 18691 > <Name> | |
| 18692 1-137545 | |
| 18693 | |
| 18694 > <Family> | |
| 18695 F.1 | |
| 18696 | |
| 18697 > <PC_uM> | |
| 18698 0.190000 | |
| 18699 | |
| 18700 > <TG_uM> | |
| 18701 0.280000 | |
| 18702 | |
| 18703 > <RL_uM> | |
| 18704 0.038000 | |
| 18705 | |
| 18706 > <set> | |
| 18707 2 | |
| 18708 | |
| 18709 $$$$ | |
| 18710 1-144698 | |
| 18711 Cerius2 12180216023D 1 1.00000 | |
| 18712 Structure written by MMmdl. | |
| 18713 58 60 0 0 0 0 0 0 0 0999 V2000 | |
| 18714 -6.9247 -3.9023 2.3771 N 0 0 0 0 0 0 | |
| 18715 -6.4313 -5.1155 2.6096 C 0 0 0 0 0 0 | |
| 18716 -5.1359 -5.3909 2.7264 N 0 0 0 0 0 0 | |
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| 18719 -6.0405 -2.8979 2.2447 C 0 0 0 0 0 0 | |
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| 18724 -1.3992 -1.2748 2.2419 C 0 0 0 0 0 0 | |
| 18725 -0.6949 -1.3449 0.9397 N 0 0 0 0 0 0 | |
| 18726 0.5860 -0.7722 0.9142 C 0 0 0 0 0 0 | |
| 18727 0.7791 0.5681 1.2949 C 0 0 0 0 0 0 | |
| 18728 2.0438 1.1604 1.2534 C 0 0 0 0 0 0 | |
| 18729 3.1487 0.4269 0.8202 C 0 0 0 0 0 0 | |
| 18730 2.9754 -0.9131 0.4495 C 0 0 0 0 0 0 | |
| 18731 1.7005 -1.5205 0.4857 C 0 0 0 0 0 0 | |
| 18732 -6.5924 -1.6377 2.0522 N 0 0 0 0 0 0 | |
| 18733 -7.3110 -6.1447 2.7375 N 0 0 0 0 0 0 | |
| 18734 4.4813 1.0995 0.7955 C 0 0 0 0 0 0 | |
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| 18831 34 37 1 0 0 0 | |
| 18832 M END | |
| 18833 > <Name> | |
| 18834 1-144698 | |
| 18835 | |
| 18836 > <Family> | |
| 18837 F.1 | |
| 18838 | |
| 18839 > <PC_uM> | |
| 18840 0.000310 | |
| 18841 | |
| 18842 > <TG_uM> | |
| 18843 0.006700 | |
| 18844 | |
| 18845 > <RL_uM> | |
| 18846 0.001550 | |
| 18847 | |
| 18848 > <set> | |
| 18849 1 | |
| 18850 | |
| 18851 $$$$ | |
| 18852 1-152737 | |
| 18853 Cerius2 12180216023D 1 1.00000 | |
| 18854 Structure written by MMmdl. | |
| 18855 59 61 0 0 0 0 0 0 0 0999 V2000 | |
| 18856 -6.6997 -4.2597 2.6674 N 0 0 0 0 0 0 | |
| 18857 -6.2197 -5.4085 2.1986 C 0 0 0 0 0 0 | |
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| 18976 M END | |
| 18977 > <Name> | |
| 18978 1-152737 | |
| 18979 | |
| 18980 > <Family> | |
| 18981 F.1 | |
| 18982 | |
| 18983 > <PC_uM> | |
| 18984 0.000490 | |
| 18985 | |
| 18986 > <TG_uM> | |
| 18987 N/A | |
| 18988 | |
| 18989 > <RL_uM> | |
| 18990 0.001100 | |
| 18991 | |
| 18992 > <set> | |
| 18993 2 | |
| 18994 | |
| 18995 $$$$ | |
| 18996 1-169531 | |
| 18997 Cerius2 12180216023D 1 1.00000 | |
| 18998 Structure written by MMmdl. | |
| 18999 58 60 0 0 0 0 0 0 0 0999 V2000 | |
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| 19118 M END | |
| 19119 > <Name> | |
| 19120 1-169531 | |
| 19121 | |
| 19122 > <Family> | |
| 19123 F.1 | |
| 19124 | |
| 19125 > <PC_uM> | |
| 19126 0.000350 | |
| 19127 | |
| 19128 > <TG_uM> | |
| 19129 N/A | |
| 19130 | |
| 19131 > <RL_uM> | |
| 19132 0.001400 | |
| 19133 | |
| 19134 > <set> | |
| 19135 0 | |
| 19136 | |
| 19137 $$$$ | |
| 19138 1-233903 | |
| 19139 Cerius2 12180216023D 1 1.00000 | |
| 19140 Structure written by MMmdl. | |
| 19141 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 19142 -5.4252 -1.1375 1.2047 N 0 0 0 0 0 0 | |
| 19143 -5.5655 -2.4596 1.1615 C 0 0 0 0 0 0 | |
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| 19168 -0.1681 0.5318 0.4173 H 0 0 0 0 0 0 | |
| 19169 0.8614 2.6732 0.3386 H 0 0 0 0 0 0 | |
| 19170 2.8664 4.0502 0.0559 H 0 0 0 0 0 0 | |
| 19171 5.2225 0.4695 -0.4800 H 0 0 0 0 0 0 | |
| 19172 3.2316 -0.8840 -0.2164 H 0 0 0 0 0 0 | |
| 19173 -3.3243 1.1798 0.5827 H 0 0 0 0 0 0 | |
| 19174 -4.9313 1.2604 1.2248 H 0 0 0 0 0 0 | |
| 19175 -6.9561 -3.9691 1.3240 H 0 0 0 0 0 0 | |
| 19176 -7.5886 -2.3467 1.5127 H 0 0 0 0 0 0 | |
| 19177 7.3159 3.3059 -1.1724 H 0 0 0 0 0 0 | |
| 19178 6.5265 1.8095 -1.4521 H 0 0 0 0 0 0 | |
| 19179 1 2 2 0 0 0 | |
| 19180 1 6 1 0 0 0 | |
| 19181 2 3 1 0 0 0 | |
| 19182 2 20 1 0 0 0 | |
| 19183 3 4 2 0 0 0 | |
| 19184 4 5 1 0 0 0 | |
| 19185 4 7 1 0 0 0 | |
| 19186 5 6 2 0 0 0 | |
| 19187 5 10 1 0 0 0 | |
| 19188 6 19 1 0 0 0 | |
| 19189 7 8 2 0 0 0 | |
| 19190 8 9 1 0 0 0 | |
| 19191 8 24 1 0 0 0 | |
| 19192 9 10 2 0 0 0 | |
| 19193 9 11 1 0 0 0 | |
| 19194 11 12 1 0 0 0 | |
| 19195 11 25 1 0 0 0 | |
| 19196 11 26 1 0 0 0 | |
| 19197 12 13 1 0 0 0 | |
| 19198 12 27 1 0 0 0 | |
| 19199 13 14 2 0 0 0 | |
| 19200 13 18 1 0 0 0 | |
| 19201 14 15 1 0 0 0 | |
| 19202 14 28 1 0 0 0 | |
| 19203 15 16 2 0 0 0 | |
| 19204 15 29 1 0 0 0 | |
| 19205 16 17 1 0 0 0 | |
| 19206 16 21 1 0 0 0 | |
| 19207 17 18 2 0 0 0 | |
| 19208 17 30 1 0 0 0 | |
| 19209 18 31 1 0 0 0 | |
| 19210 19 32 1 0 0 0 | |
| 19211 19 33 1 0 0 0 | |
| 19212 20 34 1 0 0 0 | |
| 19213 20 35 1 0 0 0 | |
| 19214 21 22 2 0 0 0 | |
| 19215 21 23 1 0 0 0 | |
| 19216 23 36 1 0 0 0 | |
| 19217 23 37 1 0 0 0 | |
| 19218 M END | |
| 19219 > <Name> | |
| 19220 1-233903 | |
| 19221 | |
| 19222 > <Family> | |
| 19223 F.1 | |
| 19224 | |
| 19225 > <PC_uM> | |
| 19226 153000.000000 | |
| 19227 | |
| 19228 > <TG_uM> | |
| 19229 N/A | |
| 19230 | |
| 19231 > <RL_uM> | |
| 19232 220.000000 | |
| 19233 | |
| 19234 > <set> | |
| 19235 0 | |
| 19236 | |
| 19237 $$$$ | |
| 19238 1-233904 | |
| 19239 Cerius2 12180216023D 1 1.00000 | |
| 19240 Structure written by MMmdl. | |
| 19241 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 19242 -4.2598 -2.1809 0.8969 N 0 0 0 0 0 0 | |
| 19243 -3.8594 -3.1384 0.0653 C 0 0 0 0 0 0 | |
| 19244 -2.6004 -3.3184 -0.3213 N 0 0 0 0 0 0 | |
| 19245 -1.6800 -2.4870 0.1581 C 0 0 0 0 0 0 | |
| 19246 -1.9662 -1.4405 1.0436 C 0 0 0 0 0 0 | |
| 19247 -3.3146 -1.3572 1.3828 C 0 0 0 0 0 0 | |
| 19248 -0.4197 -2.6892 -0.2453 N 0 0 0 0 0 0 | |
| 19249 0.5432 -1.8557 0.2329 C 0 0 0 0 0 0 | |
| 19250 0.2762 -0.8250 1.1157 C 0 0 0 0 0 0 | |
| 19251 -0.9969 -0.6003 1.5300 N 0 0 0 0 0 0 | |
| 19252 1.3821 0.0789 1.6240 C 0 0 0 0 0 0 | |
| 19253 1.7540 1.1145 0.6356 N 0 0 0 0 0 0 | |
| 19254 2.8039 0.9690 -0.2625 C 0 0 0 0 0 0 | |
| 19255 2.9108 1.7681 -1.4174 C 0 0 0 0 0 0 | |
| 19256 3.9723 1.6417 -2.3262 C 0 0 0 0 0 0 | |
| 19257 4.9705 0.7034 -2.1059 C 0 0 0 0 0 0 | |
| 19258 4.9030 -0.1003 -0.9774 C 0 0 0 0 0 0 | |
| 19259 3.8394 0.0370 -0.0724 C 0 0 0 0 0 0 | |
| 19260 -3.7787 -0.3426 2.2109 N 0 0 0 0 0 0 | |
| 19261 -4.8019 -3.9895 -0.4217 N 0 0 0 0 0 0 | |
| 19262 0.7949 2.2163 0.4909 C 0 0 0 0 0 0 | |
| 19263 1.5512 -2.0521 -0.1215 H 0 0 0 0 0 0 | |
| 19264 2.2253 -0.5276 1.9660 H 0 0 0 0 0 0 | |
| 19265 1.0250 0.5785 2.5351 H 0 0 0 0 0 0 | |
| 19266 2.1574 2.5169 -1.6546 H 0 0 0 0 0 0 | |
| 19267 4.0109 2.2828 -3.2055 H 0 0 0 0 0 0 | |
| 19268 5.7968 0.6009 -2.8063 H 0 0 0 0 0 0 | |
| 19269 5.6831 -0.8354 -0.7872 H 0 0 0 0 0 0 | |
| 19270 3.8732 -0.6091 0.8009 H 0 0 0 0 0 0 | |
| 19271 -3.1412 0.0187 2.9151 H 0 0 0 0 0 0 | |
| 19272 -4.7650 -0.3632 2.4475 H 0 0 0 0 0 0 | |
| 19273 -4.5336 -4.7360 -1.0460 H 0 0 0 0 0 0 | |
| 19274 -5.7644 -3.8880 -0.1328 H 0 0 0 0 0 0 | |
| 19275 0.1646 2.0680 -0.3929 H 0 0 0 0 0 0 | |
| 19276 1.3108 3.1799 0.4137 H 0 0 0 0 0 0 | |
| 19277 0.1319 2.2870 1.3611 H 0 0 0 0 0 0 | |
| 19278 1 2 2 0 0 0 | |
| 19279 1 6 1 0 0 0 | |
| 19280 2 3 1 0 0 0 | |
| 19281 2 20 1 0 0 0 | |
| 19282 3 4 2 0 0 0 | |
| 19283 4 5 1 0 0 0 | |
| 19284 4 7 1 0 0 0 | |
| 19285 5 6 2 0 0 0 | |
| 19286 5 10 1 0 0 0 | |
| 19287 6 19 1 0 0 0 | |
| 19288 7 8 2 0 0 0 | |
| 19289 8 9 1 0 0 0 | |
| 19290 8 22 1 0 0 0 | |
| 19291 9 10 2 0 0 0 | |
| 19292 9 11 1 0 0 0 | |
| 19293 11 12 1 0 0 0 | |
| 19294 11 23 1 0 0 0 | |
| 19295 11 24 1 0 0 0 | |
| 19296 12 13 1 0 0 0 | |
| 19297 12 21 1 0 0 0 | |
| 19298 13 14 2 0 0 0 | |
| 19299 13 18 1 0 0 0 | |
| 19300 14 15 1 0 0 0 | |
| 19301 14 25 1 0 0 0 | |
| 19302 15 16 2 0 0 0 | |
| 19303 15 26 1 0 0 0 | |
| 19304 16 17 1 0 0 0 | |
| 19305 16 27 1 0 0 0 | |
| 19306 17 18 2 0 0 0 | |
| 19307 17 28 1 0 0 0 | |
| 19308 18 29 1 0 0 0 | |
| 19309 19 30 1 0 0 0 | |
| 19310 19 31 1 0 0 0 | |
| 19311 20 32 1 0 0 0 | |
| 19312 20 33 1 0 0 0 | |
| 19313 21 34 1 0 0 0 | |
| 19314 21 35 1 0 0 0 | |
| 19315 21 36 1 0 0 0 | |
| 19316 M END | |
| 19317 > <Name> | |
| 19318 1-233904 | |
| 19319 | |
| 19320 > <Family> | |
| 19321 F.1 | |
| 19322 | |
| 19323 > <PC_uM> | |
| 19324 10.000000 | |
| 19325 | |
| 19326 > <TG_uM> | |
| 19327 16.900000 | |
| 19328 | |
| 19329 > <RL_uM> | |
| 19330 0.830000 | |
| 19331 | |
| 19332 > <set> | |
| 19333 1 | |
| 19334 | |
| 19335 $$$$ | |
| 19336 1-233910 | |
| 19337 Cerius2 12180216023D 1 1.00000 | |
| 19338 Structure written by MMmdl. | |
| 19339 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 19340 -6.0333 -1.8442 0.0749 N 0 0 0 0 0 0 | |
| 19341 -5.9430 -3.1596 0.2509 C 0 0 0 0 0 0 | |
| 19342 -4.8319 -3.7962 0.6066 N 0 0 0 0 0 0 | |
| 19343 -3.7366 -3.0679 0.7975 C 0 0 0 0 0 0 | |
| 19344 -3.6942 -1.6752 0.6496 C 0 0 0 0 0 0 | |
| 19345 -4.9195 -1.1210 0.2867 C 0 0 0 0 0 0 | |
| 19346 -2.6296 -3.7328 1.1490 N 0 0 0 0 0 0 | |
| 19347 -1.4939 -3.0125 1.3515 C 0 0 0 0 0 0 | |
| 19348 -1.4413 -1.6361 1.2212 C 0 0 0 0 0 0 | |
| 19349 -2.5505 -0.9454 0.8565 N 0 0 0 0 0 0 | |
| 19350 -0.1426 -0.8886 1.4358 C 0 0 0 0 0 0 | |
| 19351 0.6083 -0.7875 0.1892 N 0 0 0 0 0 0 | |
| 19352 1.8724 -0.2447 0.0865 C 0 0 0 0 0 0 | |
| 19353 2.4816 -0.1768 -1.1712 C 0 0 0 0 0 0 | |
| 19354 3.7769 0.3334 -1.3308 C 0 0 0 0 0 0 | |
| 19355 4.5070 0.7839 -0.2289 C 0 0 0 0 0 0 | |
| 19356 3.9170 0.7096 1.0304 C 0 0 0 0 0 0 | |
| 19357 2.6183 0.1960 1.1829 C 0 0 0 0 0 0 | |
| 19358 -5.0394 0.2430 0.0492 N 0 0 0 0 0 0 | |
| 19359 -7.0640 -3.9033 0.0516 N 0 0 0 0 0 0 | |
| 19360 5.8014 1.2825 -0.4740 N 0 0 0 0 0 0 | |
| 19361 6.7144 1.7810 0.4343 C 0 0 0 0 0 0 | |
| 19362 6.5650 1.8834 1.6505 O 0 0 0 0 0 0 | |
| 19363 7.9962 2.2147 -0.2320 C 0 0 0 0 0 0 | |
| 19364 -0.6132 -3.5884 1.6229 H 0 0 0 0 0 0 | |
| 19365 0.4428 -1.4085 2.2037 H 0 0 0 0 0 0 | |
| 19366 -0.3734 0.1143 1.8141 H 0 0 0 0 0 0 | |
| 19367 0.0773 -0.9346 -0.6687 H 0 0 0 0 0 0 | |
| 19368 1.9491 -0.5248 -2.0557 H 0 0 0 0 0 0 | |
| 19369 4.2014 0.3673 -2.3328 H 0 0 0 0 0 0 | |
| 19370 4.4342 1.0388 1.9264 H 0 0 0 0 0 0 | |
| 19371 2.2092 0.1578 2.1905 H 0 0 0 0 0 0 | |
| 19372 -4.4193 0.8646 0.5609 H 0 0 0 0 0 0 | |
| 19373 -5.9648 0.5919 -0.1739 H 0 0 0 0 0 0 | |
| 19374 -7.0333 -4.9047 0.1755 H 0 0 0 0 0 0 | |
| 19375 -7.9244 -3.4490 -0.2177 H 0 0 0 0 0 0 | |
| 19376 6.1049 1.2755 -1.4460 H 0 0 0 0 0 0 | |
| 19377 8.6769 2.6344 0.5139 H 0 0 0 0 0 0 | |
| 19378 7.7842 2.9780 -0.9861 H 0 0 0 0 0 0 | |
| 19379 8.4757 1.3542 -0.7070 H 0 0 0 0 0 0 | |
| 19380 1 2 2 0 0 0 | |
| 19381 1 6 1 0 0 0 | |
| 19382 2 3 1 0 0 0 | |
| 19383 2 20 1 0 0 0 | |
| 19384 3 4 2 0 0 0 | |
| 19385 4 5 1 0 0 0 | |
| 19386 4 7 1 0 0 0 | |
| 19387 5 6 2 0 0 0 | |
| 19388 5 10 1 0 0 0 | |
| 19389 6 19 1 0 0 0 | |
| 19390 7 8 2 0 0 0 | |
| 19391 8 9 1 0 0 0 | |
| 19392 8 25 1 0 0 0 | |
| 19393 9 10 2 0 0 0 | |
| 19394 9 11 1 0 0 0 | |
| 19395 11 12 1 0 0 0 | |
| 19396 11 26 1 0 0 0 | |
| 19397 11 27 1 0 0 0 | |
| 19398 12 13 1 0 0 0 | |
| 19399 12 28 1 0 0 0 | |
| 19400 13 14 2 0 0 0 | |
| 19401 13 18 1 0 0 0 | |
| 19402 14 15 1 0 0 0 | |
| 19403 14 29 1 0 0 0 | |
| 19404 15 16 2 0 0 0 | |
| 19405 15 30 1 0 0 0 | |
| 19406 16 17 1 0 0 0 | |
| 19407 16 21 1 0 0 0 | |
| 19408 17 18 2 0 0 0 | |
| 19409 17 31 1 0 0 0 | |
| 19410 18 32 1 0 0 0 | |
| 19411 19 33 1 0 0 0 | |
| 19412 19 34 1 0 0 0 | |
| 19413 20 35 1 0 0 0 | |
| 19414 20 36 1 0 0 0 | |
| 19415 21 22 1 0 0 0 | |
| 19416 21 37 1 0 0 0 | |
| 19417 22 23 2 0 0 0 | |
| 19418 22 24 1 0 0 0 | |
| 19419 24 38 1 0 0 0 | |
| 19420 24 39 1 0 0 0 | |
| 19421 24 40 1 0 0 0 | |
| 19422 M END | |
| 19423 > <Name> | |
| 19424 1-233910 | |
| 19425 | |
| 19426 > <Family> | |
| 19427 F.1 | |
| 19428 | |
| 19429 > <PC_uM> | |
| 19430 7.100000 | |
| 19431 | |
| 19432 > <TG_uM> | |
| 19433 N/A | |
| 19434 | |
| 19435 > <RL_uM> | |
| 19436 0.170000 | |
| 19437 | |
| 19438 > <set> | |
| 19439 1 | |
| 19440 | |
| 19441 $$$$ | |
| 19442 1-235791 | |
| 19443 Cerius2 12180216023D 1 1.00000 | |
| 19444 Structure written by MMmdl. | |
| 19445 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 19446 -5.0589 -1.5685 0.6600 N 0 0 0 0 0 0 | |
| 19447 -5.2061 -2.8886 0.5889 C 0 0 0 0 0 0 | |
| 19448 -4.2134 -3.7453 0.3720 N 0 0 0 0 0 0 | |
| 19449 -2.9905 -3.2481 0.2184 C 0 0 0 0 0 0 | |
| 19450 -2.6967 -1.8788 0.2679 C 0 0 0 0 0 0 | |
| 19451 -3.8174 -1.0813 0.4873 C 0 0 0 0 0 0 | |
| 19452 -2.0082 -4.1325 0.0065 N 0 0 0 0 0 0 | |
| 19453 -0.7457 -3.6537 -0.1540 C 0 0 0 0 0 0 | |
| 19454 -0.4405 -2.3052 -0.1080 C 0 0 0 0 0 0 | |
| 19455 -1.4248 -1.3911 0.1045 N 0 0 0 0 0 0 | |
| 19456 0.9947 -1.8470 -0.2977 C 0 0 0 0 0 0 | |
| 19457 1.1007 -0.3950 -0.2003 N 0 0 0 0 0 0 | |
| 19458 2.2629 0.3279 -0.3296 C 0 0 0 0 0 0 | |
| 19459 2.2127 1.7231 -0.2148 C 0 0 0 0 0 0 | |
| 19460 3.3629 2.5154 -0.3380 C 0 0 0 0 0 0 | |
| 19461 4.6016 1.9195 -0.5818 C 0 0 0 0 0 0 | |
| 19462 4.6669 0.5272 -0.6988 C 0 0 0 0 0 0 | |
| 19463 3.5097 -0.2548 -0.5737 C 0 0 0 0 0 0 | |
| 19464 -3.6950 0.2972 0.6140 N 0 0 0 0 0 0 | |
| 19465 -6.4575 -3.3956 0.7511 N 0 0 0 0 0 0 | |
| 19466 5.8577 2.7181 -0.7218 C 0 0 0 0 0 0 | |
| 19467 6.9327 2.1508 -0.9332 O 0 0 0 0 0 0 | |
| 19468 5.7836 4.2184 -0.6001 C 0 0 0 0 0 0 | |
| 19469 0.0233 -4.4027 -0.3234 H 0 0 0 0 0 0 | |
| 19470 1.3358 -2.1787 -1.2851 H 0 0 0 0 0 0 | |
| 19471 1.6134 -2.3165 0.4758 H 0 0 0 0 0 0 | |
| 19472 0.2176 0.0844 -0.0185 H 0 0 0 0 0 0 | |
| 19473 1.2606 2.2182 -0.0249 H 0 0 0 0 0 0 | |
| 19474 3.2552 3.5923 -0.2383 H 0 0 0 0 0 0 | |
| 19475 5.6170 0.0307 -0.8888 H 0 0 0 0 0 0 | |
| 19476 3.6139 -1.3334 -0.6731 H 0 0 0 0 0 0 | |
| 19477 -2.9381 0.7486 0.1083 H 0 0 0 0 0 0 | |
| 19478 -4.5519 0.8255 0.7339 H 0 0 0 0 0 0 | |
| 19479 -6.6073 -4.3927 0.7038 H 0 0 0 0 0 0 | |
| 19480 -7.2327 -2.7707 0.9179 H 0 0 0 0 0 0 | |
| 19481 6.7855 4.6391 -0.7314 H 0 0 0 0 0 0 | |
| 19482 5.4256 4.5010 0.3932 H 0 0 0 0 0 0 | |
| 19483 5.1392 4.6308 -1.3808 H 0 0 0 0 0 0 | |
| 19484 1 2 2 0 0 0 | |
| 19485 1 6 1 0 0 0 | |
| 19486 2 3 1 0 0 0 | |
| 19487 2 20 1 0 0 0 | |
| 19488 3 4 2 0 0 0 | |
| 19489 4 5 1 0 0 0 | |
| 19490 4 7 1 0 0 0 | |
| 19491 5 6 2 0 0 0 | |
| 19492 5 10 1 0 0 0 | |
| 19493 6 19 1 0 0 0 | |
| 19494 7 8 2 0 0 0 | |
| 19495 8 9 1 0 0 0 | |
| 19496 8 24 1 0 0 0 | |
| 19497 9 10 2 0 0 0 | |
| 19498 9 11 1 0 0 0 | |
| 19499 11 12 1 0 0 0 | |
| 19500 11 25 1 0 0 0 | |
| 19501 11 26 1 0 0 0 | |
| 19502 12 13 1 0 0 0 | |
| 19503 12 27 1 0 0 0 | |
| 19504 13 14 2 0 0 0 | |
| 19505 13 18 1 0 0 0 | |
| 19506 14 15 1 0 0 0 | |
| 19507 14 28 1 0 0 0 | |
| 19508 15 16 2 0 0 0 | |
| 19509 15 29 1 0 0 0 | |
| 19510 16 17 1 0 0 0 | |
| 19511 16 21 1 0 0 0 | |
| 19512 17 18 2 0 0 0 | |
| 19513 17 30 1 0 0 0 | |
| 19514 18 31 1 0 0 0 | |
| 19515 19 32 1 0 0 0 | |
| 19516 19 33 1 0 0 0 | |
| 19517 20 34 1 0 0 0 | |
| 19518 20 35 1 0 0 0 | |
| 19519 21 22 2 0 0 0 | |
| 19520 21 23 1 0 0 0 | |
| 19521 23 36 1 0 0 0 | |
| 19522 23 37 1 0 0 0 | |
| 19523 23 38 1 0 0 0 | |
| 19524 M END | |
| 19525 > <Name> | |
| 19526 1-235791 | |
| 19527 | |
| 19528 > <Family> | |
| 19529 F.1 | |
| 19530 | |
| 19531 > <PC_uM> | |
| 19532 0.720000 | |
| 19533 | |
| 19534 > <TG_uM> | |
| 19535 N/A | |
| 19536 | |
| 19537 > <RL_uM> | |
| 19538 0.075000 | |
| 19539 | |
| 19540 > <set> | |
| 19541 1 | |
| 19542 | |
| 19543 $$$$ | |
| 19544 1-236642 | |
| 19545 Cerius2 12180216023D 1 1.00000 | |
| 19546 Structure written by MMmdl. | |
| 19547 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 19548 -6.2748 -1.0072 0.5610 N 0 0 0 0 0 0 | |
| 19549 -6.3131 -2.2863 0.9250 C 0 0 0 0 0 0 | |
| 19550 -5.2783 -2.9588 1.4182 N 0 0 0 0 0 0 | |
| 19551 -4.1261 -2.3101 1.5503 C 0 0 0 0 0 0 | |
| 19552 -3.9479 -0.9639 1.2047 C 0 0 0 0 0 0 | |
| 19553 -5.1050 -0.3621 0.7152 C 0 0 0 0 0 0 | |
| 19554 -3.0980 -3.0123 2.0415 N 0 0 0 0 0 0 | |
| 19555 -1.9047 -2.3759 2.1819 C 0 0 0 0 0 0 | |
| 19556 -1.7172 -1.0451 1.8535 C 0 0 0 0 0 0 | |
| 19557 -2.7456 -0.3177 1.3495 N 0 0 0 0 0 0 | |
| 19558 -0.3556 -0.3994 1.9968 C 0 0 0 0 0 0 | |
| 19559 0.4339 -0.5928 0.7855 N 0 0 0 0 0 0 | |
| 19560 1.7516 -0.2080 0.6434 C 0 0 0 0 0 0 | |
| 19561 2.3968 -0.4508 -0.5791 C 0 0 0 0 0 0 | |
| 19562 3.7410 -0.1169 -0.7767 C 0 0 0 0 0 0 | |
| 19563 4.4634 0.4771 0.2588 C 0 0 0 0 0 0 | |
| 19564 3.8537 0.6979 1.4939 C 0 0 0 0 0 0 | |
| 19565 2.5079 0.3563 1.6787 C 0 0 0 0 0 0 | |
| 19566 -5.0902 0.9574 0.2808 N 0 0 0 0 0 0 | |
| 19567 -7.4897 -2.9522 0.7792 N 0 0 0 0 0 0 | |
| 19568 5.8964 0.8102 0.0859 C 0 0 0 0 0 0 | |
| 19569 6.7016 0.2746 0.8488 O 0 0 0 0 0 0 | |
| 19570 6.2687 1.6914 -0.9261 N 0 0 0 0 0 0 | |
| 19571 7.6797 1.8708 -1.2400 C 0 0 0 0 0 0 | |
| 19572 5.3368 2.4989 -1.7112 C 0 0 0 0 0 0 | |
| 19573 -1.0896 -2.9821 2.5684 H 0 0 0 0 0 0 | |
| 19574 0.1514 -0.8322 2.8676 H 0 0 0 0 0 0 | |
| 19575 -0.4915 0.6719 2.1866 H 0 0 0 0 0 0 | |
| 19576 -0.0883 -0.8334 -0.0563 H 0 0 0 0 0 0 | |
| 19577 1.8515 -0.9151 -1.4003 H 0 0 0 0 0 0 | |
| 19578 4.2132 -0.3306 -1.7329 H 0 0 0 0 0 0 | |
| 19579 4.4158 1.1357 2.3162 H 0 0 0 0 0 0 | |
| 19580 2.0675 0.5472 2.6549 H 0 0 0 0 0 0 | |
| 19581 -4.4262 1.5896 0.7186 H 0 0 0 0 0 0 | |
| 19582 -5.9728 1.3511 -0.0258 H 0 0 0 0 0 0 | |
| 19583 -7.5511 -3.9271 1.0342 H 0 0 0 0 0 0 | |
| 19584 -8.2931 -2.4730 0.3991 H 0 0 0 0 0 0 | |
| 19585 7.8297 1.6833 -2.3073 H 0 0 0 0 0 0 | |
| 19586 8.3140 1.1880 -0.6692 H 0 0 0 0 0 0 | |
| 19587 7.9639 2.9005 -1.0049 H 0 0 0 0 0 0 | |
| 19588 5.7259 3.5189 -1.7862 H 0 0 0 0 0 0 | |
| 19589 4.3472 2.5472 -1.2535 H 0 0 0 0 0 0 | |
| 19590 5.2602 2.0650 -2.7121 H 0 0 0 0 0 0 | |
| 19591 1 2 2 0 0 0 | |
| 19592 1 6 1 0 0 0 | |
| 19593 2 3 1 0 0 0 | |
| 19594 2 20 1 0 0 0 | |
| 19595 3 4 2 0 0 0 | |
| 19596 4 5 1 0 0 0 | |
| 19597 4 7 1 0 0 0 | |
| 19598 5 6 2 0 0 0 | |
| 19599 5 10 1 0 0 0 | |
| 19600 6 19 1 0 0 0 | |
| 19601 7 8 2 0 0 0 | |
| 19602 8 9 1 0 0 0 | |
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| 19604 9 10 2 0 0 0 | |
| 19605 9 11 1 0 0 0 | |
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| 19607 11 27 1 0 0 0 | |
| 19608 11 28 1 0 0 0 | |
| 19609 12 13 1 0 0 0 | |
| 19610 12 29 1 0 0 0 | |
| 19611 13 14 2 0 0 0 | |
| 19612 13 18 1 0 0 0 | |
| 19613 14 15 1 0 0 0 | |
| 19614 14 30 1 0 0 0 | |
| 19615 15 16 2 0 0 0 | |
| 19616 15 31 1 0 0 0 | |
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| 19618 16 21 1 0 0 0 | |
| 19619 17 18 2 0 0 0 | |
| 19620 17 32 1 0 0 0 | |
| 19621 18 33 1 0 0 0 | |
| 19622 19 34 1 0 0 0 | |
| 19623 19 35 1 0 0 0 | |
| 19624 20 36 1 0 0 0 | |
| 19625 20 37 1 0 0 0 | |
| 19626 21 22 2 0 0 0 | |
| 19627 21 23 1 0 0 0 | |
| 19628 23 24 1 0 0 0 | |
| 19629 23 25 1 0 0 0 | |
| 19630 24 38 1 0 0 0 | |
| 19631 24 39 1 0 0 0 | |
| 19632 24 40 1 0 0 0 | |
| 19633 25 41 1 0 0 0 | |
| 19634 25 42 1 0 0 0 | |
| 19635 25 43 1 0 0 0 | |
| 19636 M END | |
| 19637 > <Name> | |
| 19638 1-236642 | |
| 19639 | |
| 19640 > <Family> | |
| 19641 F.1 | |
| 19642 | |
| 19643 > <PC_uM> | |
| 19644 >5 | |
| 19645 | |
| 19646 > <TG_uM> | |
| 19647 N/A | |
| 19648 | |
| 19649 > <RL_uM> | |
| 19650 >10 | |
| 19651 | |
| 19652 > <set> | |
| 19653 0 | |
| 19654 | |
| 19655 $$$$ | |
| 19656 1-241522 | |
| 19657 Cerius2 12180216023D 1 1.00000 | |
| 19658 Structure written by MMmdl. | |
| 19659 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 19660 -6.4757 -2.4212 1.1796 N 0 0 0 0 0 0 | |
| 19661 -6.6617 -3.7283 1.0173 C 0 0 0 0 0 0 | |
| 19662 -5.6910 -4.6004 0.7656 N 0 0 0 0 0 0 | |
| 19663 -4.4500 -4.1340 0.6728 C 0 0 0 0 0 0 | |
| 19664 -4.1154 -2.7813 0.8205 C 0 0 0 0 0 0 | |
| 19665 -5.2159 -1.9641 1.0675 C 0 0 0 0 0 0 | |
| 19666 -3.4906 -5.0338 0.4239 N 0 0 0 0 0 0 | |
| 19667 -2.2104 -4.5867 0.3242 C 0 0 0 0 0 0 | |
| 19668 -1.8648 -3.2549 0.4681 C 0 0 0 0 0 0 | |
| 19669 -2.8254 -2.3254 0.7186 N 0 0 0 0 0 0 | |
| 19670 -0.4121 -2.8318 0.3406 C 0 0 0 0 0 0 | |
| 19671 -0.2597 -1.3982 0.5654 N 0 0 0 0 0 0 | |
| 19672 0.9287 -0.7081 0.5196 C 0 0 0 0 0 0 | |
| 19673 0.9232 0.6723 0.7607 C 0 0 0 0 0 0 | |
| 19674 2.1017 1.4304 0.7294 C 0 0 0 0 0 0 | |
| 19675 3.3228 0.8135 0.4471 C 0 0 0 0 0 0 | |
| 19676 3.3464 -0.5659 0.2182 C 0 0 0 0 0 0 | |
| 19677 2.1606 -1.3130 0.2509 C 0 0 0 0 0 0 | |
| 19678 -5.0540 -0.6016 1.2884 N 0 0 0 0 0 0 | |
| 19679 -7.9317 -4.2042 1.1177 N 0 0 0 0 0 0 | |
| 19680 4.6102 1.5673 0.4114 C 0 0 0 0 0 0 | |
| 19681 5.6691 0.9937 0.6579 O 0 0 0 0 0 0 | |
| 19682 4.5373 2.8993 0.0713 N 0 0 0 0 0 0 | |
| 19683 7.5539 4.6325 -1.4661 C 0 0 0 0 0 0 | |
| 19684 6.3542 3.7038 -1.3782 C 0 0 0 0 0 0 | |
| 19685 5.7008 3.7631 -0.0009 C 0 0 0 0 0 0 | |
| 19686 -1.4610 -5.3473 0.1217 H 0 0 0 0 0 0 | |
| 19687 -0.0645 -3.0891 -0.6666 H 0 0 0 0 0 0 | |
| 19688 0.1768 -3.3871 1.0797 H 0 0 0 0 0 0 | |
| 19689 -1.1314 -0.9033 0.7596 H 0 0 0 0 0 0 | |
| 19690 -0.0142 1.1808 0.9853 H 0 0 0 0 0 0 | |
| 19691 2.0401 2.4926 0.9512 H 0 0 0 0 0 0 | |
| 19692 4.2856 -1.0735 0.0053 H 0 0 0 0 0 0 | |
| 19693 2.2298 -2.3821 0.0609 H 0 0 0 0 0 0 | |
| 19694 -4.2715 -0.1428 0.8307 H 0 0 0 0 0 0 | |
| 19695 -5.8968 -0.0547 1.4240 H 0 0 0 0 0 0 | |
| 19696 -8.1109 -5.1907 1.0014 H 0 0 0 0 0 0 | |
| 19697 -8.6910 -3.5671 1.3096 H 0 0 0 0 0 0 | |
| 19698 3.6460 3.3038 -0.1997 H 0 0 0 0 0 0 | |
| 19699 8.0060 4.5749 -2.4612 H 0 0 0 0 0 0 | |
| 19700 8.3164 4.3586 -0.7300 H 0 0 0 0 0 0 | |
| 19701 7.2597 5.6715 -1.2862 H 0 0 0 0 0 0 | |
| 19702 6.6723 2.6780 -1.5992 H 0 0 0 0 0 0 | |
| 19703 5.6237 3.9794 -2.1482 H 0 0 0 0 0 0 | |
| 19704 6.4140 3.4656 0.7757 H 0 0 0 0 0 0 | |
| 19705 5.3590 4.7799 0.2197 H 0 0 0 0 0 0 | |
| 19706 1 2 2 0 0 0 | |
| 19707 1 6 1 0 0 0 | |
| 19708 2 3 1 0 0 0 | |
| 19709 2 20 1 0 0 0 | |
| 19710 3 4 2 0 0 0 | |
| 19711 4 5 1 0 0 0 | |
| 19712 4 7 1 0 0 0 | |
| 19713 5 6 2 0 0 0 | |
| 19714 5 10 1 0 0 0 | |
| 19715 6 19 1 0 0 0 | |
| 19716 7 8 2 0 0 0 | |
| 19717 8 9 1 0 0 0 | |
| 19718 8 27 1 0 0 0 | |
| 19719 9 10 2 0 0 0 | |
| 19720 9 11 1 0 0 0 | |
| 19721 11 12 1 0 0 0 | |
| 19722 11 28 1 0 0 0 | |
| 19723 11 29 1 0 0 0 | |
| 19724 12 13 1 0 0 0 | |
| 19725 12 30 1 0 0 0 | |
| 19726 13 14 2 0 0 0 | |
| 19727 13 18 1 0 0 0 | |
| 19728 14 15 1 0 0 0 | |
| 19729 14 31 1 0 0 0 | |
| 19730 15 16 2 0 0 0 | |
| 19731 15 32 1 0 0 0 | |
| 19732 16 17 1 0 0 0 | |
| 19733 16 21 1 0 0 0 | |
| 19734 17 18 2 0 0 0 | |
| 19735 17 33 1 0 0 0 | |
| 19736 18 34 1 0 0 0 | |
| 19737 19 35 1 0 0 0 | |
| 19738 19 36 1 0 0 0 | |
| 19739 20 37 1 0 0 0 | |
| 19740 20 38 1 0 0 0 | |
| 19741 21 22 2 0 0 0 | |
| 19742 21 23 1 0 0 0 | |
| 19743 23 26 1 0 0 0 | |
| 19744 23 39 1 0 0 0 | |
| 19745 24 25 1 0 0 0 | |
| 19746 24 40 1 0 0 0 | |
| 19747 24 41 1 0 0 0 | |
| 19748 24 42 1 0 0 0 | |
| 19749 25 26 1 0 0 0 | |
| 19750 25 43 1 0 0 0 | |
| 19751 25 44 1 0 0 0 | |
| 19752 26 45 1 0 0 0 | |
| 19753 26 46 1 0 0 0 | |
| 19754 M END | |
| 19755 > <Name> | |
| 19756 1-241522 | |
| 19757 | |
| 19758 > <Family> | |
| 19759 F.1 | |
| 19760 | |
| 19761 > <PC_uM> | |
| 19762 3.100000 | |
| 19763 | |
| 19764 > <TG_uM> | |
| 19765 N/A | |
| 19766 | |
| 19767 > <RL_uM> | |
| 19768 0.480000 | |
| 19769 | |
| 19770 > <set> | |
| 19771 2 | |
| 19772 | |
| 19773 $$$$ | |
| 19774 8-1 | |
| 19775 Cerius2 12180216023D 1 1.00000 | |
| 19776 Structure written by MMmdl. | |
| 19777 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 19778 -4.7305 -0.3237 0.1296 N 0 0 0 0 0 0 | |
| 19779 -4.8028 -1.6178 0.4291 C 0 0 0 0 0 0 | |
| 19780 -3.7595 -2.3728 0.7577 N 0 0 0 0 0 0 | |
| 19781 -2.5631 -1.7944 0.7882 C 0 0 0 0 0 0 | |
| 19782 -2.3472 -0.4409 0.4986 C 0 0 0 0 0 0 | |
| 19783 -3.5145 0.2484 0.1796 C 0 0 0 0 0 0 | |
| 19784 -1.5281 -2.5759 1.1181 N 0 0 0 0 0 0 | |
| 19785 -0.2924 -2.0100 1.1590 C 0 0 0 0 0 0 | |
| 19786 -0.0656 -0.6735 0.8802 C 0 0 0 0 0 0 | |
| 19787 -1.1012 0.1334 0.5419 N 0 0 0 0 0 0 | |
| 19788 1.3236 -0.0911 0.9345 C 0 0 0 0 0 0 | |
| 19789 2.2634 -0.4518 -0.5977 S 0 0 0 0 0 0 | |
| 19790 3.6941 0.5894 -0.3575 C 0 0 0 0 0 0 | |
| 19791 4.1127 1.4076 -1.4135 C 0 0 0 0 0 0 | |
| 19792 5.2343 2.2294 -1.2738 C 0 0 0 0 0 0 | |
| 19793 5.9511 2.2334 -0.0793 C 0 0 0 0 0 0 | |
| 19794 5.5517 1.4101 0.9714 C 0 0 0 0 0 0 | |
| 19795 4.4306 0.5867 0.8316 C 0 0 0 0 0 0 | |
| 19796 -3.4707 1.5890 -0.1835 N 0 0 0 0 0 0 | |
| 19797 -6.0278 -2.2076 0.3954 N 0 0 0 0 0 0 | |
| 19798 0.5212 -2.6786 1.4280 H 0 0 0 0 0 0 | |
| 19799 1.8522 -0.4934 1.8047 H 0 0 0 0 0 0 | |
| 19800 1.2509 0.9947 1.0601 H 0 0 0 0 0 0 | |
| 19801 3.5675 1.4195 -2.3562 H 0 0 0 0 0 0 | |
| 19802 5.5475 2.8661 -2.0994 H 0 0 0 0 0 0 | |
| 19803 6.8244 2.8740 0.0309 H 0 0 0 0 0 0 | |
| 19804 6.1167 1.4038 1.9021 H 0 0 0 0 0 0 | |
| 19805 4.1558 -0.0596 1.6622 H 0 0 0 0 0 0 | |
| 19806 -2.7272 2.1583 0.2111 H 0 0 0 0 0 0 | |
| 19807 -4.3578 2.0455 -0.3650 H 0 0 0 0 0 0 | |
| 19808 -6.1214 -3.1877 0.6183 H 0 0 0 0 0 0 | |
| 19809 -6.8400 -1.6606 0.1497 H 0 0 0 0 0 0 | |
| 19810 1 2 2 0 0 0 | |
| 19811 1 6 1 0 0 0 | |
| 19812 2 3 1 0 0 0 | |
| 19813 2 20 1 0 0 0 | |
| 19814 3 4 2 0 0 0 | |
| 19815 4 5 1 0 0 0 | |
| 19816 4 7 1 0 0 0 | |
| 19817 5 6 2 0 0 0 | |
| 19818 5 10 1 0 0 0 | |
| 19819 6 19 1 0 0 0 | |
| 19820 7 8 2 0 0 0 | |
| 19821 8 9 1 0 0 0 | |
| 19822 8 21 1 0 0 0 | |
| 19823 9 10 2 0 0 0 | |
| 19824 9 11 1 0 0 0 | |
| 19825 11 12 1 0 0 0 | |
| 19826 11 22 1 0 0 0 | |
| 19827 11 23 1 0 0 0 | |
| 19828 12 13 1 0 0 0 | |
| 19829 13 14 2 0 0 0 | |
| 19830 13 18 1 0 0 0 | |
| 19831 14 15 1 0 0 0 | |
| 19832 14 24 1 0 0 0 | |
| 19833 15 16 2 0 0 0 | |
| 19834 15 25 1 0 0 0 | |
| 19835 16 17 1 0 0 0 | |
| 19836 16 26 1 0 0 0 | |
| 19837 17 18 2 0 0 0 | |
| 19838 17 27 1 0 0 0 | |
| 19839 18 28 1 0 0 0 | |
| 19840 19 29 1 0 0 0 | |
| 19841 19 30 1 0 0 0 | |
| 19842 20 31 1 0 0 0 | |
| 19843 20 32 1 0 0 0 | |
| 19844 M END | |
| 19845 > <Name> | |
| 19846 8-1 | |
| 19847 | |
| 19848 > <Family> | |
| 19849 F.1 | |
| 19850 | |
| 19851 > <PC_uM> | |
| 19852 9.500000 | |
| 19853 | |
| 19854 > <TG_uM> | |
| 19855 0.770000 | |
| 19856 | |
| 19857 > <RL_uM> | |
| 19858 246.000000 | |
| 19859 | |
| 19860 > <set> | |
| 19861 0 | |
| 19862 | |
| 19863 $$$$ | |
| 19864 9-12a | |
| 19865 Cerius2 12180216023D 1 1.00000 | |
| 19866 Structure written by MMmdl. | |
| 19867 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 19868 -4.9097 -0.0841 1.3325 N 0 0 0 0 0 0 | |
| 19869 -4.9196 -1.4069 1.4733 C 0 0 0 0 0 0 | |
| 19870 -3.8540 -2.1380 1.7838 N 0 0 0 0 0 0 | |
| 19871 -2.7000 -1.5034 1.9629 C 0 0 0 0 0 0 | |
| 19872 -2.5510 -0.1149 1.8477 C 0 0 0 0 0 0 | |
| 19873 -3.7372 0.5435 1.5322 C 0 0 0 0 0 0 | |
| 19874 -1.6407 -2.2623 2.2679 N 0 0 0 0 0 0 | |
| 19875 -0.4466 -1.6390 2.4558 C 0 0 0 0 0 0 | |
| 19876 -0.2884 -0.2680 2.3573 C 0 0 0 0 0 0 | |
| 19877 -1.3481 0.5172 2.0404 N 0 0 0 0 0 0 | |
| 19878 1.0718 0.3682 2.5490 C 0 0 0 0 0 0 | |
| 19879 1.8183 0.3707 1.2948 N 0 0 0 0 0 0 | |
| 19880 3.1446 0.7719 1.1671 C 0 0 0 0 0 0 | |
| 19881 3.8735 1.2217 2.2815 C 0 0 0 0 0 0 | |
| 19882 5.2104 1.6014 2.1772 C 0 0 0 0 0 0 | |
| 19883 5.8602 1.5234 0.9523 C 0 0 0 0 0 0 | |
| 19884 5.1878 1.0548 -0.1817 C 0 0 0 0 0 0 | |
| 19885 3.8237 0.6632 -0.0897 C 0 0 0 0 0 0 | |
| 19886 -3.7544 1.9184 1.3321 N 0 0 0 0 0 0 | |
| 19887 -6.1002 -2.0549 1.2849 N 0 0 0 0 0 0 | |
| 19888 5.8726 0.9681 -1.4059 C 0 0 0 0 0 0 | |
| 19889 5.2398 0.4918 -2.5516 C 0 0 0 0 0 0 | |
| 19890 3.9130 0.0930 -2.4861 C 0 0 0 0 0 0 | |
| 19891 3.2180 0.1760 -1.2754 C 0 0 0 0 0 0 | |
| 19892 0.3931 -2.2889 2.6873 H 0 0 0 0 0 0 | |
| 19893 1.6117 -0.1858 3.3263 H 0 0 0 0 0 0 | |
| 19894 0.9328 1.3966 2.9030 H 0 0 0 0 0 0 | |
| 19895 1.2458 0.3417 0.4546 H 0 0 0 0 0 0 | |
| 19896 3.4094 1.3032 3.2622 H 0 0 0 0 0 0 | |
| 19897 5.7446 1.9586 3.0559 H 0 0 0 0 0 0 | |
| 19898 6.9057 1.8253 0.8939 H 0 0 0 0 0 0 | |
| 19899 -3.0719 2.4752 1.8389 H 0 0 0 0 0 0 | |
| 19900 -4.6545 2.3457 1.1441 H 0 0 0 0 0 0 | |
| 19901 -6.1450 -3.0587 1.3816 H 0 0 0 0 0 0 | |
| 19902 -6.9278 -1.5281 1.0466 H 0 0 0 0 0 0 | |
| 19903 6.9175 1.2706 -1.4767 H 0 0 0 0 0 0 | |
| 19904 5.7854 0.4291 -3.4911 H 0 0 0 0 0 0 | |
| 19905 3.4117 -0.2863 -3.3749 H 0 0 0 0 0 0 | |
| 19906 2.1827 -0.1584 -1.2756 H 0 0 0 0 0 0 | |
| 19907 1 2 2 0 0 0 | |
| 19908 1 6 1 0 0 0 | |
| 19909 2 3 1 0 0 0 | |
| 19910 2 20 1 0 0 0 | |
| 19911 3 4 2 0 0 0 | |
| 19912 4 5 1 0 0 0 | |
| 19913 4 7 1 0 0 0 | |
| 19914 5 6 2 0 0 0 | |
| 19915 5 10 1 0 0 0 | |
| 19916 6 19 1 0 0 0 | |
| 19917 7 8 2 0 0 0 | |
| 19918 8 9 1 0 0 0 | |
| 19919 8 25 1 0 0 0 | |
| 19920 9 10 2 0 0 0 | |
| 19921 9 11 1 0 0 0 | |
| 19922 11 12 1 0 0 0 | |
| 19923 11 26 1 0 0 0 | |
| 19924 11 27 1 0 0 0 | |
| 19925 12 13 1 0 0 0 | |
| 19926 12 28 1 0 0 0 | |
| 19927 13 14 2 0 0 0 | |
| 19928 13 18 1 0 0 0 | |
| 19929 14 15 1 0 0 0 | |
| 19930 14 29 1 0 0 0 | |
| 19931 15 16 2 0 0 0 | |
| 19932 15 30 1 0 0 0 | |
| 19933 16 17 1 0 0 0 | |
| 19934 16 31 1 0 0 0 | |
| 19935 17 18 2 0 0 0 | |
| 19936 17 21 1 0 0 0 | |
| 19937 18 24 1 0 0 0 | |
| 19938 19 32 1 0 0 0 | |
| 19939 19 33 1 0 0 0 | |
| 19940 20 34 1 0 0 0 | |
| 19941 20 35 1 0 0 0 | |
| 19942 21 22 2 0 0 0 | |
| 19943 21 36 1 0 0 0 | |
| 19944 22 23 1 0 0 0 | |
| 19945 22 37 1 0 0 0 | |
| 19946 23 24 2 0 0 0 | |
| 19947 23 38 1 0 0 0 | |
| 19948 24 39 1 0 0 0 | |
| 19949 M END | |
| 19950 > <Name> | |
| 19951 9-12a | |
| 19952 | |
| 19953 > <Family> | |
| 19954 F.1 | |
| 19955 | |
| 19956 > <PC_uM> | |
| 19957 0.130000 | |
| 19958 | |
| 19959 > <TG_uM> | |
| 19960 0.076000 | |
| 19961 | |
| 19962 > <RL_uM> | |
| 19963 1.260000 | |
| 19964 | |
| 19965 > <set> | |
| 19966 0 | |
| 19967 | |
| 19968 $$$$ | |
| 19969 9-12c | |
| 19970 Cerius2 12180216023D 1 1.00000 | |
| 19971 Structure written by MMmdl. | |
| 19972 38 41 0 0 0 0 0 0 0 0999 V2000 | |
| 19973 -4.8826 -0.6753 2.5364 N 0 0 0 0 0 0 | |
| 19974 -5.0235 -1.7231 1.7290 C 0 0 0 0 0 0 | |
| 19975 -4.0839 -2.1646 0.8989 N 0 0 0 0 0 0 | |
| 19976 -2.9266 -1.5113 0.8721 C 0 0 0 0 0 0 | |
| 19977 -2.6465 -0.3949 1.6705 C 0 0 0 0 0 0 | |
| 19978 -3.7001 -0.0357 2.5075 C 0 0 0 0 0 0 | |
| 19979 -1.9991 -1.9701 0.0234 N 0 0 0 0 0 0 | |
| 19980 -0.8056 -1.3207 -0.0251 C 0 0 0 0 0 0 | |
| 19981 -0.5168 -0.2154 0.7562 C 0 0 0 0 0 0 | |
| 19982 -1.4426 0.2624 1.6236 N 0 0 0 0 0 0 | |
| 19983 0.8252 0.4641 0.6777 C 0 0 0 0 0 0 | |
| 19984 2.0760 -0.4020 1.6953 S 0 0 0 0 0 0 | |
| 19985 3.4695 0.6930 1.3894 C 0 0 0 0 0 0 | |
| 19986 3.6981 1.6917 2.3477 C 0 0 0 0 0 0 | |
| 19987 4.7505 2.5878 2.1960 C 0 0 0 0 0 0 | |
| 19988 5.5874 2.4918 1.0876 C 0 0 0 0 0 0 | |
| 19989 5.3894 1.4983 0.1171 C 0 0 0 0 0 0 | |
| 19990 4.3218 0.5731 0.2548 C 0 0 0 0 0 0 | |
| 19991 -3.6057 1.0817 3.3283 N 0 0 0 0 0 0 | |
| 19992 -6.2112 -2.3852 1.7532 N 0 0 0 0 0 0 | |
| 19993 6.2514 1.4209 -0.9894 C 0 0 0 0 0 0 | |
| 19994 6.0809 0.4420 -1.9664 C 0 0 0 0 0 0 | |
| 19995 5.0463 -0.4756 -1.8486 C 0 0 0 0 0 0 | |
| 19996 4.1804 -0.4126 -0.7540 C 0 0 0 0 0 0 | |
| 19997 -0.0783 -1.7267 -0.7233 H 0 0 0 0 0 0 | |
| 19998 0.7273 1.4945 1.0373 H 0 0 0 0 0 0 | |
| 19999 1.1562 0.5099 -0.3656 H 0 0 0 0 0 0 | |
| 20000 3.0545 1.7832 3.2215 H 0 0 0 0 0 0 | |
| 20001 4.9197 3.3628 2.9413 H 0 0 0 0 0 0 | |
| 20002 6.4058 3.2051 0.9889 H 0 0 0 0 0 0 | |
| 20003 -2.6818 1.3403 3.6635 H 0 0 0 0 0 0 | |
| 20004 -4.3906 1.2689 3.9423 H 0 0 0 0 0 0 | |
| 20005 -6.3555 -3.1838 1.1529 H 0 0 0 0 0 0 | |
| 20006 -6.9457 -2.0723 2.3711 H 0 0 0 0 0 0 | |
| 20007 7.0724 2.1296 -1.1000 H 0 0 0 0 0 0 | |
| 20008 6.7585 0.3968 -2.8171 H 0 0 0 0 0 0 | |
| 20009 4.9093 -1.2447 -2.6067 H 0 0 0 0 0 0 | |
| 20010 3.3863 -1.1556 -0.7001 H 0 0 0 0 0 0 | |
| 20011 1 2 2 0 0 0 | |
| 20012 1 6 1 0 0 0 | |
| 20013 2 3 1 0 0 0 | |
| 20014 2 20 1 0 0 0 | |
| 20015 3 4 2 0 0 0 | |
| 20016 4 5 1 0 0 0 | |
| 20017 4 7 1 0 0 0 | |
| 20018 5 6 2 0 0 0 | |
| 20019 5 10 1 0 0 0 | |
| 20020 6 19 1 0 0 0 | |
| 20021 7 8 2 0 0 0 | |
| 20022 8 9 1 0 0 0 | |
| 20023 8 25 1 0 0 0 | |
| 20024 9 10 2 0 0 0 | |
| 20025 9 11 1 0 0 0 | |
| 20026 11 12 1 0 0 0 | |
| 20027 11 26 1 0 0 0 | |
| 20028 11 27 1 0 0 0 | |
| 20029 12 13 1 0 0 0 | |
| 20030 13 14 2 0 0 0 | |
| 20031 13 18 1 0 0 0 | |
| 20032 14 15 1 0 0 0 | |
| 20033 14 28 1 0 0 0 | |
| 20034 15 16 2 0 0 0 | |
| 20035 15 29 1 0 0 0 | |
| 20036 16 17 1 0 0 0 | |
| 20037 16 30 1 0 0 0 | |
| 20038 17 18 2 0 0 0 | |
| 20039 17 21 1 0 0 0 | |
| 20040 18 24 1 0 0 0 | |
| 20041 19 31 1 0 0 0 | |
| 20042 19 32 1 0 0 0 | |
| 20043 20 33 1 0 0 0 | |
| 20044 20 34 1 0 0 0 | |
| 20045 21 22 2 0 0 0 | |
| 20046 21 35 1 0 0 0 | |
| 20047 22 23 1 0 0 0 | |
| 20048 22 36 1 0 0 0 | |
| 20049 23 24 2 0 0 0 | |
| 20050 23 37 1 0 0 0 | |
| 20051 24 38 1 0 0 0 | |
| 20052 M END | |
| 20053 > <Name> | |
| 20054 9-12c | |
| 20055 | |
| 20056 > <Family> | |
| 20057 F.1 | |
| 20058 | |
| 20059 > <PC_uM> | |
| 20060 4.200000 | |
| 20061 | |
| 20062 > <TG_uM> | |
| 20063 7.000000 | |
| 20064 | |
| 20065 > <RL_uM> | |
| 20066 8.200000 | |
| 20067 | |
| 20068 > <set> | |
| 20069 1 | |
| 20070 | |
| 20071 $$$$ | |
| 20072 9-12d | |
| 20073 Cerius2 12180216023D 1 1.00000 | |
| 20074 Structure written by MMmdl. | |
| 20075 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 20076 -4.8821 -0.7304 -0.0806 N 0 0 0 0 0 0 | |
| 20077 -4.7858 -2.0436 -0.2701 C 0 0 0 0 0 0 | |
| 20078 -3.6404 -2.7169 -0.3003 N 0 0 0 0 0 0 | |
| 20079 -2.5160 -2.0276 -0.1398 C 0 0 0 0 0 0 | |
| 20080 -2.4748 -0.6426 0.0665 C 0 0 0 0 0 0 | |
| 20081 -3.7353 -0.0515 0.0973 C 0 0 0 0 0 0 | |
| 20082 -1.3762 -2.7272 -0.1872 N 0 0 0 0 0 0 | |
| 20083 -0.2082 -2.0473 -0.0416 C 0 0 0 0 0 0 | |
| 20084 -0.1531 -0.6796 0.1638 C 0 0 0 0 0 0 | |
| 20085 -1.2977 0.0452 0.2248 N 0 0 0 0 0 0 | |
| 20086 1.1695 0.0327 0.2825 C 0 0 0 0 0 0 | |
| 20087 1.8040 0.5199 -1.3680 S 0 0 0 0 0 0 | |
| 20088 3.5076 0.9051 -0.9920 C 0 0 0 0 0 0 | |
| 20089 4.4833 0.5432 -1.9276 C 0 0 0 0 0 0 | |
| 20090 5.8309 0.8195 -1.6896 C 0 0 0 0 0 0 | |
| 20091 6.2152 1.4706 -0.5189 C 0 0 0 0 0 0 | |
| 20092 5.2524 1.8659 0.4156 C 0 0 0 0 0 0 | |
| 20093 3.9005 1.5746 0.1729 C 0 0 0 0 0 0 | |
| 20094 -3.8717 1.3232 0.2458 N 0 0 0 0 0 0 | |
| 20095 -5.9380 -2.7435 -0.4481 N 0 0 0 0 0 0 | |
| 20096 5.6727 2.5464 1.6872 C 0 0 0 0 0 0 | |
| 20097 0.6958 -2.6478 -0.1001 H 0 0 0 0 0 0 | |
| 20098 1.8931 -0.6147 0.7904 H 0 0 0 0 0 0 | |
| 20099 1.0344 0.9317 0.8939 H 0 0 0 0 0 0 | |
| 20100 4.2081 0.0337 -2.8505 H 0 0 0 0 0 0 | |
| 20101 6.5828 0.5236 -2.4191 H 0 0 0 0 0 0 | |
| 20102 7.2716 1.6710 -0.3428 H 0 0 0 0 0 0 | |
| 20103 3.1583 1.8894 0.9035 H 0 0 0 0 0 0 | |
| 20104 -3.1523 1.8125 0.7710 H 0 0 0 0 0 0 | |
| 20105 -4.8161 1.6885 0.3016 H 0 0 0 0 0 0 | |
| 20106 -5.9028 -3.7404 -0.6028 H 0 0 0 0 0 0 | |
| 20107 -6.8232 -2.2588 -0.4392 H 0 0 0 0 0 0 | |
| 20108 4.8551 3.1409 2.1069 H 0 0 0 0 0 0 | |
| 20109 6.5087 3.2290 1.5017 H 0 0 0 0 0 0 | |
| 20110 5.9786 1.7996 2.4259 H 0 0 0 0 0 0 | |
| 20111 1 2 2 0 0 0 | |
| 20112 1 6 1 0 0 0 | |
| 20113 2 3 1 0 0 0 | |
| 20114 2 20 1 0 0 0 | |
| 20115 3 4 2 0 0 0 | |
| 20116 4 5 1 0 0 0 | |
| 20117 4 7 1 0 0 0 | |
| 20118 5 6 2 0 0 0 | |
| 20119 5 10 1 0 0 0 | |
| 20120 6 19 1 0 0 0 | |
| 20121 7 8 2 0 0 0 | |
| 20122 8 9 1 0 0 0 | |
| 20123 8 22 1 0 0 0 | |
| 20124 9 10 2 0 0 0 | |
| 20125 9 11 1 0 0 0 | |
| 20126 11 12 1 0 0 0 | |
| 20127 11 23 1 0 0 0 | |
| 20128 11 24 1 0 0 0 | |
| 20129 12 13 1 0 0 0 | |
| 20130 13 14 2 0 0 0 | |
| 20131 13 18 1 0 0 0 | |
| 20132 14 15 1 0 0 0 | |
| 20133 14 25 1 0 0 0 | |
| 20134 15 16 2 0 0 0 | |
| 20135 15 26 1 0 0 0 | |
| 20136 16 17 1 0 0 0 | |
| 20137 16 27 1 0 0 0 | |
| 20138 17 18 2 0 0 0 | |
| 20139 17 21 1 0 0 0 | |
| 20140 18 28 1 0 0 0 | |
| 20141 19 29 1 0 0 0 | |
| 20142 19 30 1 0 0 0 | |
| 20143 20 31 1 0 0 0 | |
| 20144 20 32 1 0 0 0 | |
| 20145 21 33 1 0 0 0 | |
| 20146 21 34 1 0 0 0 | |
| 20147 21 35 1 0 0 0 | |
| 20148 M END | |
| 20149 > <Name> | |
| 20150 9-12d | |
| 20151 | |
| 20152 > <Family> | |
| 20153 F.1 | |
| 20154 | |
| 20155 > <PC_uM> | |
| 20156 21.200000 | |
| 20157 | |
| 20158 > <TG_uM> | |
| 20159 1.800000 | |
| 20160 | |
| 20161 > <RL_uM> | |
| 20162 8.480000 | |
| 20163 | |
| 20164 > <set> | |
| 20165 0 | |
| 20166 | |
| 20167 $$$$ | |
| 20168 9-12e | |
| 20169 Cerius2 12180216023D 1 1.00000 | |
| 20170 Structure written by MMmdl. | |
| 20171 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 20172 -5.2540 -0.9816 0.1024 N 0 0 0 0 0 0 | |
| 20173 -5.3248 -2.2695 0.4284 C 0 0 0 0 0 0 | |
| 20174 -4.2829 -3.0131 0.7862 N 0 0 0 0 0 0 | |
| 20175 -3.0889 -2.4300 0.8155 C 0 0 0 0 0 0 | |
| 20176 -2.8750 -1.0831 0.4967 C 0 0 0 0 0 0 | |
| 20177 -4.0412 -0.4038 0.1529 C 0 0 0 0 0 0 | |
| 20178 -2.0542 -3.1995 1.1742 N 0 0 0 0 0 0 | |
| 20179 -0.8203 -2.6291 1.2097 C 0 0 0 0 0 0 | |
| 20180 -0.5963 -1.2989 0.8998 C 0 0 0 0 0 0 | |
| 20181 -1.6321 -0.5036 0.5358 N 0 0 0 0 0 0 | |
| 20182 0.7899 -0.7099 0.9457 C 0 0 0 0 0 0 | |
| 20183 1.7214 -1.0654 -0.5922 S 0 0 0 0 0 0 | |
| 20184 3.1436 -0.0121 -0.3591 C 0 0 0 0 0 0 | |
| 20185 3.5332 0.8328 -1.4030 C 0 0 0 0 0 0 | |
| 20186 4.6479 1.6661 -1.2655 C 0 0 0 0 0 0 | |
| 20187 5.4022 1.6523 -0.0875 C 0 0 0 0 0 0 | |
| 20188 5.0135 0.8055 0.9559 C 0 0 0 0 0 0 | |
| 20189 3.8986 -0.0279 0.8169 C 0 0 0 0 0 0 | |
| 20190 -3.9968 0.9304 -0.2337 N 0 0 0 0 0 0 | |
| 20191 -6.5465 -2.8652 0.3907 N 0 0 0 0 0 0 | |
| 20192 6.5767 2.5726 0.0740 C 0 0 0 0 0 0 | |
| 20193 -0.0069 -3.2888 1.5003 H 0 0 0 0 0 0 | |
| 20194 1.3270 -1.1074 1.8131 H 0 0 0 0 0 0 | |
| 20195 0.7110 0.3760 1.0717 H 0 0 0 0 0 0 | |
| 20196 2.9703 0.8599 -2.3349 H 0 0 0 0 0 0 | |
| 20197 4.9229 2.3245 -2.0888 H 0 0 0 0 0 0 | |
| 20198 5.5798 0.7823 1.8864 H 0 0 0 0 0 0 | |
| 20199 3.6420 -0.6912 1.6401 H 0 0 0 0 0 0 | |
| 20200 -3.2582 1.5073 0.1599 H 0 0 0 0 0 0 | |
| 20201 -4.8819 1.3832 -0.4325 H 0 0 0 0 0 0 | |
| 20202 -6.6395 -3.8418 0.6284 H 0 0 0 0 0 0 | |
| 20203 -7.3564 -2.3273 0.1182 H 0 0 0 0 0 0 | |
| 20204 6.2452 3.5356 0.4742 H 0 0 0 0 0 0 | |
| 20205 7.0744 2.7399 -0.8869 H 0 0 0 0 0 0 | |
| 20206 7.3196 2.1437 0.7543 H 0 0 0 0 0 0 | |
| 20207 1 2 2 0 0 0 | |
| 20208 1 6 1 0 0 0 | |
| 20209 2 3 1 0 0 0 | |
| 20210 2 20 1 0 0 0 | |
| 20211 3 4 2 0 0 0 | |
| 20212 4 5 1 0 0 0 | |
| 20213 4 7 1 0 0 0 | |
| 20214 5 6 2 0 0 0 | |
| 20215 5 10 1 0 0 0 | |
| 20216 6 19 1 0 0 0 | |
| 20217 7 8 2 0 0 0 | |
| 20218 8 9 1 0 0 0 | |
| 20219 8 22 1 0 0 0 | |
| 20220 9 10 2 0 0 0 | |
| 20221 9 11 1 0 0 0 | |
| 20222 11 12 1 0 0 0 | |
| 20223 11 23 1 0 0 0 | |
| 20224 11 24 1 0 0 0 | |
| 20225 12 13 1 0 0 0 | |
| 20226 13 14 2 0 0 0 | |
| 20227 13 18 1 0 0 0 | |
| 20228 14 15 1 0 0 0 | |
| 20229 14 25 1 0 0 0 | |
| 20230 15 16 2 0 0 0 | |
| 20231 15 26 1 0 0 0 | |
| 20232 16 17 1 0 0 0 | |
| 20233 16 21 1 0 0 0 | |
| 20234 17 18 2 0 0 0 | |
| 20235 17 27 1 0 0 0 | |
| 20236 18 28 1 0 0 0 | |
| 20237 19 29 1 0 0 0 | |
| 20238 19 30 1 0 0 0 | |
| 20239 20 31 1 0 0 0 | |
| 20240 20 32 1 0 0 0 | |
| 20241 21 33 1 0 0 0 | |
| 20242 21 34 1 0 0 0 | |
| 20243 21 35 1 0 0 0 | |
| 20244 M END | |
| 20245 > <Name> | |
| 20246 9-12e | |
| 20247 | |
| 20248 > <Family> | |
| 20249 F.1 | |
| 20250 | |
| 20251 > <PC_uM> | |
| 20252 30.000000 | |
| 20253 | |
| 20254 > <TG_uM> | |
| 20255 15.000000 | |
| 20256 | |
| 20257 > <RL_uM> | |
| 20258 26.000000 | |
| 20259 | |
| 20260 > <set> | |
| 20261 0 | |
| 20262 | |
| 20263 $$$$ | |
| 20264 9-12g | |
| 20265 Cerius2 12180216023D 1 1.00000 | |
| 20266 Structure written by MMmdl. | |
| 20267 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 20268 -5.5946 -1.5965 0.4463 N 0 0 0 0 0 0 | |
| 20269 -5.4476 -2.9136 0.3323 C 0 0 0 0 0 0 | |
| 20270 -4.2757 -3.5347 0.2447 N 0 0 0 0 0 0 | |
| 20271 -3.1767 -2.7876 0.2725 C 0 0 0 0 0 0 | |
| 20272 -3.1896 -1.3921 0.3929 C 0 0 0 0 0 0 | |
| 20273 -4.4719 -0.8573 0.4875 C 0 0 0 0 0 0 | |
| 20274 -2.0093 -3.4353 0.1790 N 0 0 0 0 0 0 | |
| 20275 -0.8687 -2.6961 0.2045 C 0 0 0 0 0 0 | |
| 20276 -0.8671 -1.3176 0.3273 C 0 0 0 0 0 0 | |
| 20277 -2.0396 -0.6437 0.4232 N 0 0 0 0 0 0 | |
| 20278 0.4224 -0.5384 0.3332 C 0 0 0 0 0 0 | |
| 20279 1.0131 -0.2183 -1.3713 S 0 0 0 0 0 0 | |
| 20280 2.5711 0.5657 -1.0068 C 0 0 0 0 0 0 | |
| 20281 2.6380 1.7631 -0.2888 C 0 0 0 0 0 0 | |
| 20282 3.8726 2.3726 -0.0302 C 0 0 0 0 0 0 | |
| 20283 5.0526 1.7922 -0.4944 C 0 0 0 0 0 0 | |
| 20284 4.9847 0.6008 -1.2202 C 0 0 0 0 0 0 | |
| 20285 3.7528 -0.0078 -1.4801 C 0 0 0 0 0 0 | |
| 20286 -4.6648 0.5168 0.5609 N 0 0 0 0 0 0 | |
| 20287 -6.5736 -3.6757 0.3037 N 0 0 0 0 0 0 | |
| 20288 6.3159 2.2830 -0.3131 O 0 0 0 0 0 0 | |
| 20289 6.4314 3.5047 0.4152 C 0 0 0 0 0 0 | |
| 20290 0.0577 -3.2582 0.1193 H 0 0 0 0 0 0 | |
| 20291 1.1866 -1.0893 0.8929 H 0 0 0 0 0 0 | |
| 20292 0.2593 0.4156 0.8457 H 0 0 0 0 0 0 | |
| 20293 1.7320 2.2471 0.0722 H 0 0 0 0 0 0 | |
| 20294 3.8702 3.3021 0.5329 H 0 0 0 0 0 0 | |
| 20295 5.8965 0.1366 -1.5929 H 0 0 0 0 0 0 | |
| 20296 3.7325 -0.9337 -2.0524 H 0 0 0 0 0 0 | |
| 20297 -3.9332 1.0709 0.9975 H 0 0 0 0 0 0 | |
| 20298 -5.6190 0.8423 0.6680 H 0 0 0 0 0 0 | |
| 20299 -6.5007 -4.6792 0.2221 H 0 0 0 0 0 0 | |
| 20300 -7.4786 -3.2341 0.3751 H 0 0 0 0 0 0 | |
| 20301 7.4942 3.7591 0.4705 H 0 0 0 0 0 0 | |
| 20302 6.0621 3.3882 1.4393 H 0 0 0 0 0 0 | |
| 20303 5.9187 4.3216 -0.1031 H 0 0 0 0 0 0 | |
| 20304 1 2 2 0 0 0 | |
| 20305 1 6 1 0 0 0 | |
| 20306 2 3 1 0 0 0 | |
| 20307 2 20 1 0 0 0 | |
| 20308 3 4 2 0 0 0 | |
| 20309 4 5 1 0 0 0 | |
| 20310 4 7 1 0 0 0 | |
| 20311 5 6 2 0 0 0 | |
| 20312 5 10 1 0 0 0 | |
| 20313 6 19 1 0 0 0 | |
| 20314 7 8 2 0 0 0 | |
| 20315 8 9 1 0 0 0 | |
| 20316 8 23 1 0 0 0 | |
| 20317 9 10 2 0 0 0 | |
| 20318 9 11 1 0 0 0 | |
| 20319 11 12 1 0 0 0 | |
| 20320 11 24 1 0 0 0 | |
| 20321 11 25 1 0 0 0 | |
| 20322 12 13 1 0 0 0 | |
| 20323 13 14 2 0 0 0 | |
| 20324 13 18 1 0 0 0 | |
| 20325 14 15 1 0 0 0 | |
| 20326 14 26 1 0 0 0 | |
| 20327 15 16 2 0 0 0 | |
| 20328 15 27 1 0 0 0 | |
| 20329 16 17 1 0 0 0 | |
| 20330 16 21 1 0 0 0 | |
| 20331 17 18 2 0 0 0 | |
| 20332 17 28 1 0 0 0 | |
| 20333 18 29 1 0 0 0 | |
| 20334 19 30 1 0 0 0 | |
| 20335 19 31 1 0 0 0 | |
| 20336 20 32 1 0 0 0 | |
| 20337 20 33 1 0 0 0 | |
| 20338 21 22 1 0 0 0 | |
| 20339 22 34 1 0 0 0 | |
| 20340 22 35 1 0 0 0 | |
| 20341 22 36 1 0 0 0 | |
| 20342 M END | |
| 20343 > <Name> | |
| 20344 9-12g | |
| 20345 | |
| 20346 > <Family> | |
| 20347 F.1 | |
| 20348 | |
| 20349 > <PC_uM> | |
| 20350 17.200000 | |
| 20351 | |
| 20352 > <TG_uM> | |
| 20353 14.000000 | |
| 20354 | |
| 20355 > <RL_uM> | |
| 20356 10.200000 | |
| 20357 | |
| 20358 > <set> | |
| 20359 0 | |
| 20360 | |
| 20361 $$$$ | |
| 20362 9-12h | |
| 20363 Cerius2 12180216023D 1 1.00000 | |
| 20364 Structure written by MMmdl. | |
| 20365 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 20366 -5.7271 -1.2224 -0.1776 N 0 0 0 0 0 0 | |
| 20367 -5.5958 -2.5302 -0.3838 C 0 0 0 0 0 0 | |
| 20368 -4.4311 -3.1635 -0.4766 N 0 0 0 0 0 0 | |
| 20369 -3.3226 -2.4393 -0.3598 C 0 0 0 0 0 0 | |
| 20370 -3.3190 -1.0570 -0.1347 C 0 0 0 0 0 0 | |
| 20371 -4.5957 -0.5081 -0.0442 C 0 0 0 0 0 0 | |
| 20372 -2.1625 -3.0967 -0.4718 N 0 0 0 0 0 0 | |
| 20373 -1.0122 -2.3796 -0.3629 C 0 0 0 0 0 0 | |
| 20374 -0.9945 -1.0152 -0.1320 C 0 0 0 0 0 0 | |
| 20375 -2.1602 -0.3325 -0.0135 N 0 0 0 0 0 0 | |
| 20376 0.3053 -0.2587 -0.0395 C 0 0 0 0 0 0 | |
| 20377 0.8069 0.3871 -1.6802 S 0 0 0 0 0 0 | |
| 20378 2.4862 0.9047 -1.3566 C 0 0 0 0 0 0 | |
| 20379 3.4526 0.6310 -2.3278 C 0 0 0 0 0 0 | |
| 20380 4.7801 1.0309 -2.1476 C 0 0 0 0 0 0 | |
| 20381 5.1571 1.7207 -0.9933 C 0 0 0 0 0 0 | |
| 20382 4.1872 2.0130 -0.0131 C 0 0 0 0 0 0 | |
| 20383 2.8585 1.6083 -0.2050 C 0 0 0 0 0 0 | |
| 20384 -4.7691 0.8609 0.1204 N 0 0 0 0 0 0 | |
| 20385 -6.7307 -3.2688 -0.5100 N 0 0 0 0 0 0 | |
| 20386 6.4324 2.1552 -0.7278 O 0 0 0 0 0 0 | |
| 20387 7.4330 1.8831 -1.7066 C 0 0 0 0 0 0 | |
| 20388 4.6394 2.7044 1.0857 O 0 0 0 0 0 0 | |
| 20389 3.6979 2.9899 2.1177 C 0 0 0 0 0 0 | |
| 20390 -0.0927 -2.9485 -0.4711 H 0 0 0 0 0 0 | |
| 20391 1.0900 -0.9085 0.3634 H 0 0 0 0 0 0 | |
| 20392 0.1751 0.5789 0.6540 H 0 0 0 0 0 0 | |
| 20393 3.1862 0.0995 -3.2408 H 0 0 0 0 0 0 | |
| 20394 5.4898 0.7854 -2.9328 H 0 0 0 0 0 0 | |
| 20395 2.0983 1.8521 0.5294 H 0 0 0 0 0 0 | |
| 20396 -4.0437 1.3683 0.6193 H 0 0 0 0 0 0 | |
| 20397 -5.7204 1.1980 0.2138 H 0 0 0 0 0 0 | |
| 20398 -6.6690 -4.2646 -0.6640 H 0 0 0 0 0 0 | |
| 20399 -7.6320 -2.8182 -0.4466 H 0 0 0 0 0 0 | |
| 20400 8.3778 2.2934 -1.3375 H 0 0 0 0 0 0 | |
| 20401 7.2017 2.3794 -2.6547 H 0 0 0 0 0 0 | |
| 20402 7.5685 0.8052 -1.8424 H 0 0 0 0 0 0 | |
| 20403 4.2309 3.5148 2.9164 H 0 0 0 0 0 0 | |
| 20404 3.2851 2.0682 2.5406 H 0 0 0 0 0 0 | |
| 20405 2.9058 3.6524 1.7543 H 0 0 0 0 0 0 | |
| 20406 1 2 2 0 0 0 | |
| 20407 1 6 1 0 0 0 | |
| 20408 2 3 1 0 0 0 | |
| 20409 2 20 1 0 0 0 | |
| 20410 3 4 2 0 0 0 | |
| 20411 4 5 1 0 0 0 | |
| 20412 4 7 1 0 0 0 | |
| 20413 5 6 2 0 0 0 | |
| 20414 5 10 1 0 0 0 | |
| 20415 6 19 1 0 0 0 | |
| 20416 7 8 2 0 0 0 | |
| 20417 8 9 1 0 0 0 | |
| 20418 8 25 1 0 0 0 | |
| 20419 9 10 2 0 0 0 | |
| 20420 9 11 1 0 0 0 | |
| 20421 11 12 1 0 0 0 | |
| 20422 11 26 1 0 0 0 | |
| 20423 11 27 1 0 0 0 | |
| 20424 12 13 1 0 0 0 | |
| 20425 13 14 2 0 0 0 | |
| 20426 13 18 1 0 0 0 | |
| 20427 14 15 1 0 0 0 | |
| 20428 14 28 1 0 0 0 | |
| 20429 15 16 2 0 0 0 | |
| 20430 15 29 1 0 0 0 | |
| 20431 16 17 1 0 0 0 | |
| 20432 16 21 1 0 0 0 | |
| 20433 17 18 2 0 0 0 | |
| 20434 17 23 1 0 0 0 | |
| 20435 18 30 1 0 0 0 | |
| 20436 19 31 1 0 0 0 | |
| 20437 19 32 1 0 0 0 | |
| 20438 20 33 1 0 0 0 | |
| 20439 20 34 1 0 0 0 | |
| 20440 21 22 1 0 0 0 | |
| 20441 22 35 1 0 0 0 | |
| 20442 22 36 1 0 0 0 | |
| 20443 22 37 1 0 0 0 | |
| 20444 23 24 1 0 0 0 | |
| 20445 24 38 1 0 0 0 | |
| 20446 24 39 1 0 0 0 | |
| 20447 24 40 1 0 0 0 | |
| 20448 M END | |
| 20449 > <Name> | |
| 20450 9-12h | |
| 20451 | |
| 20452 > <Family> | |
| 20453 F.1 | |
| 20454 | |
| 20455 > <PC_uM> | |
| 20456 58.200000 | |
| 20457 | |
| 20458 > <TG_uM> | |
| 20459 23.200000 | |
| 20460 | |
| 20461 > <RL_uM> | |
| 20462 36.300000 | |
| 20463 | |
| 20464 > <set> | |
| 20465 2 | |
| 20466 | |
| 20467 $$$$ | |
| 20468 9-12i | |
| 20469 Cerius2 12180216023D 1 1.00000 | |
| 20470 Structure written by MMmdl. | |
| 20471 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 20472 -4.7325 -0.3590 -0.1838 N 0 0 0 0 0 0 | |
| 20473 -4.7948 -1.6406 0.1670 C 0 0 0 0 0 0 | |
| 20474 -3.7494 -2.3685 0.5459 N 0 0 0 0 0 0 | |
| 20475 -2.5604 -1.7750 0.5717 C 0 0 0 0 0 0 | |
| 20476 -2.3552 -0.4327 0.2274 C 0 0 0 0 0 0 | |
| 20477 -3.5246 0.2297 -0.1371 C 0 0 0 0 0 0 | |
| 20478 -1.5223 -2.5293 0.9513 N 0 0 0 0 0 0 | |
| 20479 -0.2930 -1.9487 0.9820 C 0 0 0 0 0 0 | |
| 20480 -0.0765 -0.6238 0.6456 C 0 0 0 0 0 0 | |
| 20481 -1.1162 0.1568 0.2621 N 0 0 0 0 0 0 | |
| 20482 1.3064 -0.0259 0.6819 C 0 0 0 0 0 0 | |
| 20483 2.2665 -0.4657 -0.8168 S 0 0 0 0 0 0 | |
| 20484 3.6922 0.5868 -0.5991 C 0 0 0 0 0 0 | |
| 20485 4.0712 1.4317 -1.6491 C 0 0 0 0 0 0 | |
| 20486 5.1862 2.2639 -1.5226 C 0 0 0 0 0 0 | |
| 20487 5.9359 2.2496 -0.3475 C 0 0 0 0 0 0 | |
| 20488 5.5705 1.3970 0.6922 C 0 0 0 0 0 0 | |
| 20489 4.4572 0.5637 0.5712 C 0 0 0 0 0 0 | |
| 20490 -3.4905 1.5554 -0.5528 N 0 0 0 0 0 0 | |
| 20491 -6.0117 -2.2465 0.1331 N 0 0 0 0 0 0 | |
| 20492 6.5040 1.3686 2.1396 Cl 0 0 0 0 0 0 | |
| 20493 0.5242 -2.5957 1.2895 H 0 0 0 0 0 0 | |
| 20494 1.8292 -0.3696 1.5804 H 0 0 0 0 0 0 | |
| 20495 1.2224 1.0651 0.7410 H 0 0 0 0 0 0 | |
| 20496 3.4993 1.4564 -2.5759 H 0 0 0 0 0 0 | |
| 20497 5.4691 2.9227 -2.3417 H 0 0 0 0 0 0 | |
| 20498 6.8026 2.8999 -0.2537 H 0 0 0 0 0 0 | |
| 20499 4.2015 -0.1057 1.3884 H 0 0 0 0 0 0 | |
| 20500 -2.7618 2.1489 -0.1664 H 0 0 0 0 0 0 | |
| 20501 -4.3794 1.9932 -0.7672 H 0 0 0 0 0 0 | |
| 20502 -6.0979 -3.2196 0.3873 H 0 0 0 0 0 0 | |
| 20503 -6.8238 -1.7202 -0.1544 H 0 0 0 0 0 0 | |
| 20504 1 2 2 0 0 0 | |
| 20505 1 6 1 0 0 0 | |
| 20506 2 3 1 0 0 0 | |
| 20507 2 20 1 0 0 0 | |
| 20508 3 4 2 0 0 0 | |
| 20509 4 5 1 0 0 0 | |
| 20510 4 7 1 0 0 0 | |
| 20511 5 6 2 0 0 0 | |
| 20512 5 10 1 0 0 0 | |
| 20513 6 19 1 0 0 0 | |
| 20514 7 8 2 0 0 0 | |
| 20515 8 9 1 0 0 0 | |
| 20516 8 22 1 0 0 0 | |
| 20517 9 10 2 0 0 0 | |
| 20518 9 11 1 0 0 0 | |
| 20519 11 12 1 0 0 0 | |
| 20520 11 23 1 0 0 0 | |
| 20521 11 24 1 0 0 0 | |
| 20522 12 13 1 0 0 0 | |
| 20523 13 14 2 0 0 0 | |
| 20524 13 18 1 0 0 0 | |
| 20525 14 15 1 0 0 0 | |
| 20526 14 25 1 0 0 0 | |
| 20527 15 16 2 0 0 0 | |
| 20528 15 26 1 0 0 0 | |
| 20529 16 17 1 0 0 0 | |
| 20530 16 27 1 0 0 0 | |
| 20531 17 18 2 0 0 0 | |
| 20532 17 21 1 0 0 0 | |
| 20533 18 28 1 0 0 0 | |
| 20534 19 29 1 0 0 0 | |
| 20535 19 30 1 0 0 0 | |
| 20536 20 31 1 0 0 0 | |
| 20537 20 32 1 0 0 0 | |
| 20538 M END | |
| 20539 > <Name> | |
| 20540 9-12i | |
| 20541 | |
| 20542 > <Family> | |
| 20543 F.1 | |
| 20544 | |
| 20545 > <PC_uM> | |
| 20546 42.200000 | |
| 20547 | |
| 20548 > <TG_uM> | |
| 20549 5.700000 | |
| 20550 | |
| 20551 > <RL_uM> | |
| 20552 26.600000 | |
| 20553 | |
| 20554 > <set> | |
| 20555 1 | |
| 20556 | |
| 20557 $$$$ | |
| 20558 9-12j | |
| 20559 Cerius2 12180216023D 1 1.00000 | |
| 20560 Structure written by MMmdl. | |
| 20561 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 20562 -4.9079 -0.5056 0.1034 N 0 0 0 0 0 0 | |
| 20563 -5.0073 -1.8028 0.3817 C 0 0 0 0 0 0 | |
| 20564 -3.9849 -2.5784 0.7272 N 0 0 0 0 0 0 | |
| 20565 -2.7800 -2.0205 0.7908 C 0 0 0 0 0 0 | |
| 20566 -2.5361 -0.6674 0.5217 C 0 0 0 0 0 0 | |
| 20567 -3.6848 0.0461 0.1893 C 0 0 0 0 0 0 | |
| 20568 -1.7645 -2.8233 1.1316 N 0 0 0 0 0 0 | |
| 20569 -0.5198 -2.2801 1.1981 C 0 0 0 0 0 0 | |
| 20570 -0.2659 -0.9452 0.9365 C 0 0 0 0 0 0 | |
| 20571 -1.2819 -0.1161 0.5930 N 0 0 0 0 0 0 | |
| 20572 1.1330 -0.3889 1.0019 C 0 0 0 0 0 0 | |
| 20573 2.0631 -0.7451 -0.5369 S 0 0 0 0 0 0 | |
| 20574 3.4541 0.3540 -0.3377 C 0 0 0 0 0 0 | |
| 20575 3.8189 1.1724 -1.4138 C 0 0 0 0 0 0 | |
| 20576 4.9109 2.0394 -1.3085 C 0 0 0 0 0 0 | |
| 20577 5.6478 2.0833 -0.1277 C 0 0 0 0 0 0 | |
| 20578 5.3035 1.2647 0.9455 C 0 0 0 0 0 0 | |
| 20579 4.2108 0.3976 0.8385 C 0 0 0 0 0 0 | |
| 20580 -3.6113 1.3913 -0.1513 N 0 0 0 0 0 0 | |
| 20581 -6.2388 -2.3746 0.3023 N 0 0 0 0 0 0 | |
| 20582 6.9926 3.1490 0.0036 Cl 0 0 0 0 0 0 | |
| 20583 0.2784 -2.9662 1.4692 H 0 0 0 0 0 0 | |
| 20584 1.6581 -0.8117 1.8647 H 0 0 0 0 0 0 | |
| 20585 1.0766 0.6963 1.1432 H 0 0 0 0 0 0 | |
| 20586 3.2546 1.1490 -2.3448 H 0 0 0 0 0 0 | |
| 20587 5.1760 2.6719 -2.1523 H 0 0 0 0 0 0 | |
| 20588 5.8801 1.2886 1.8674 H 0 0 0 0 0 0 | |
| 20589 3.9740 -0.2451 1.6835 H 0 0 0 0 0 0 | |
| 20590 -2.8699 1.9426 0.2716 H 0 0 0 0 0 0 | |
| 20591 -4.4863 1.8650 -0.3464 H 0 0 0 0 0 0 | |
| 20592 -6.3516 -3.3579 0.5007 H 0 0 0 0 0 0 | |
| 20593 -7.0337 -1.8136 0.0328 H 0 0 0 0 0 0 | |
| 20594 1 2 2 0 0 0 | |
| 20595 1 6 1 0 0 0 | |
| 20596 2 3 1 0 0 0 | |
| 20597 2 20 1 0 0 0 | |
| 20598 3 4 2 0 0 0 | |
| 20599 4 5 1 0 0 0 | |
| 20600 4 7 1 0 0 0 | |
| 20601 5 6 2 0 0 0 | |
| 20602 5 10 1 0 0 0 | |
| 20603 6 19 1 0 0 0 | |
| 20604 7 8 2 0 0 0 | |
| 20605 8 9 1 0 0 0 | |
| 20606 8 22 1 0 0 0 | |
| 20607 9 10 2 0 0 0 | |
| 20608 9 11 1 0 0 0 | |
| 20609 11 12 1 0 0 0 | |
| 20610 11 23 1 0 0 0 | |
| 20611 11 24 1 0 0 0 | |
| 20612 12 13 1 0 0 0 | |
| 20613 13 14 2 0 0 0 | |
| 20614 13 18 1 0 0 0 | |
| 20615 14 15 1 0 0 0 | |
| 20616 14 25 1 0 0 0 | |
| 20617 15 16 2 0 0 0 | |
| 20618 15 26 1 0 0 0 | |
| 20619 16 17 1 0 0 0 | |
| 20620 16 21 1 0 0 0 | |
| 20621 17 18 2 0 0 0 | |
| 20622 17 27 1 0 0 0 | |
| 20623 18 28 1 0 0 0 | |
| 20624 19 29 1 0 0 0 | |
| 20625 19 30 1 0 0 0 | |
| 20626 20 31 1 0 0 0 | |
| 20627 20 32 1 0 0 0 | |
| 20628 M END | |
| 20629 > <Name> | |
| 20630 9-12j | |
| 20631 | |
| 20632 > <Family> | |
| 20633 F.1 | |
| 20634 | |
| 20635 > <PC_uM> | |
| 20636 42.100000 | |
| 20637 | |
| 20638 > <TG_uM> | |
| 20639 16.800000 | |
| 20640 | |
| 20641 > <RL_uM> | |
| 20642 14.300000 | |
| 20643 | |
| 20644 > <set> | |
| 20645 0 | |
| 20646 | |
| 20647 $$$$ | |
| 20648 9-12k | |
| 20649 Cerius2 12180216023D 1 1.00000 | |
| 20650 Structure written by MMmdl. | |
| 20651 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 20652 -5.0671 -0.0713 0.2400 N 0 0 0 0 0 0 | |
| 20653 -5.0918 -1.3984 0.3271 C 0 0 0 0 0 0 | |
| 20654 -4.0281 -2.1553 0.5761 N 0 0 0 0 0 0 | |
| 20655 -2.8612 -1.5431 0.7506 C 0 0 0 0 0 0 | |
| 20656 -2.6968 -0.1529 0.6910 C 0 0 0 0 0 0 | |
| 20657 -3.8814 0.5327 0.4336 C 0 0 0 0 0 0 | |
| 20658 -1.8048 -2.3275 0.9955 N 0 0 0 0 0 0 | |
| 20659 -0.5988 -1.7273 1.1829 C 0 0 0 0 0 0 | |
| 20660 -0.4253 -0.3553 1.1410 C 0 0 0 0 0 0 | |
| 20661 -1.4814 0.4557 0.8817 N 0 0 0 0 0 0 | |
| 20662 0.9451 0.2564 1.3377 C 0 0 0 0 0 0 | |
| 20663 1.6550 0.3561 0.0674 N 0 0 0 0 0 0 | |
| 20664 2.9614 0.7818 -0.0608 C 0 0 0 0 0 0 | |
| 20665 3.5276 0.8491 -1.3426 C 0 0 0 0 0 0 | |
| 20666 4.8578 1.2397 -1.5358 C 0 0 0 0 0 0 | |
| 20667 5.6470 1.5615 -0.4380 C 0 0 0 0 0 0 | |
| 20668 5.1149 1.4912 0.8448 C 0 0 0 0 0 0 | |
| 20669 3.7825 1.0982 1.0284 C 0 0 0 0 0 0 | |
| 20670 -3.8852 1.9148 0.2900 N 0 0 0 0 0 0 | |
| 20671 -6.2868 -2.0226 0.1492 N 0 0 0 0 0 0 | |
| 20672 7.2835 2.0412 -0.6657 Cl 0 0 0 0 0 0 | |
| 20673 0.2368 -2.3968 1.3681 H 0 0 0 0 0 0 | |
| 20674 1.5070 -0.3573 2.0521 H 0 0 0 0 0 0 | |
| 20675 0.8249 1.2540 1.7766 H 0 0 0 0 0 0 | |
| 20676 1.0815 0.3048 -0.7739 H 0 0 0 0 0 0 | |
| 20677 2.9299 0.5935 -2.2169 H 0 0 0 0 0 0 | |
| 20678 5.2624 1.2843 -2.5439 H 0 0 0 0 0 0 | |
| 20679 5.7240 1.7365 1.7118 H 0 0 0 0 0 0 | |
| 20680 3.4058 1.0527 2.0478 H 0 0 0 0 0 0 | |
| 20681 -3.1833 2.4419 0.8022 H 0 0 0 0 0 0 | |
| 20682 -4.7842 2.3600 0.1434 H 0 0 0 0 0 0 | |
| 20683 -6.3449 -3.0284 0.2139 H 0 0 0 0 0 0 | |
| 20684 -7.1148 -1.4753 -0.0354 H 0 0 0 0 0 0 | |
| 20685 1 2 2 0 0 0 | |
| 20686 1 6 1 0 0 0 | |
| 20687 2 3 1 0 0 0 | |
| 20688 2 20 1 0 0 0 | |
| 20689 3 4 2 0 0 0 | |
| 20690 4 5 1 0 0 0 | |
| 20691 4 7 1 0 0 0 | |
| 20692 5 6 2 0 0 0 | |
| 20693 5 10 1 0 0 0 | |
| 20694 6 19 1 0 0 0 | |
| 20695 7 8 2 0 0 0 | |
| 20696 8 9 1 0 0 0 | |
| 20697 8 22 1 0 0 0 | |
| 20698 9 10 2 0 0 0 | |
| 20699 9 11 1 0 0 0 | |
| 20700 11 12 1 0 0 0 | |
| 20701 11 23 1 0 0 0 | |
| 20702 11 24 1 0 0 0 | |
| 20703 12 13 1 0 0 0 | |
| 20704 12 25 1 0 0 0 | |
| 20705 13 14 2 0 0 0 | |
| 20706 13 18 1 0 0 0 | |
| 20707 14 15 1 0 0 0 | |
| 20708 14 26 1 0 0 0 | |
| 20709 15 16 2 0 0 0 | |
| 20710 15 27 1 0 0 0 | |
| 20711 16 17 1 0 0 0 | |
| 20712 16 21 1 0 0 0 | |
| 20713 17 18 2 0 0 0 | |
| 20714 17 28 1 0 0 0 | |
| 20715 18 29 1 0 0 0 | |
| 20716 19 30 1 0 0 0 | |
| 20717 19 31 1 0 0 0 | |
| 20718 20 32 1 0 0 0 | |
| 20719 20 33 1 0 0 0 | |
| 20720 M END | |
| 20721 > <Name> | |
| 20722 9-12k | |
| 20723 | |
| 20724 > <Family> | |
| 20725 F.1 | |
| 20726 | |
| 20727 > <PC_uM> | |
| 20728 1.500000 | |
| 20729 | |
| 20730 > <TG_uM> | |
| 20731 0.590000 | |
| 20732 | |
| 20733 > <RL_uM> | |
| 20734 0.300000 | |
| 20735 | |
| 20736 > <set> | |
| 20737 2 | |
| 20738 | |
| 20739 $$$$ | |
| 20740 9-12l | |
| 20741 Cerius2 12180216023D 1 1.00000 | |
| 20742 Structure written by MMmdl. | |
| 20743 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 20744 -4.5727 -2.4760 1.2924 N 0 0 0 0 0 0 | |
| 20745 -4.5079 -3.7629 0.9617 C 0 0 0 0 0 0 | |
| 20746 -3.3813 -4.4146 0.6925 N 0 0 0 0 0 0 | |
| 20747 -2.2422 -3.7332 0.7604 C 0 0 0 0 0 0 | |
| 20748 -2.1687 -2.3746 1.0954 C 0 0 0 0 0 0 | |
| 20749 -3.4123 -1.7985 1.3431 C 0 0 0 0 0 0 | |
| 20750 -1.1216 -4.4123 0.4878 N 0 0 0 0 0 0 | |
| 20751 0.0590 -3.7399 0.5482 C 0 0 0 0 0 0 | |
| 20752 0.1461 -2.4019 0.8874 C 0 0 0 0 0 0 | |
| 20753 -0.9795 -1.6936 1.1594 N 0 0 0 0 0 0 | |
| 20754 1.4818 -1.6919 0.9119 C 0 0 0 0 0 0 | |
| 20755 1.6570 -0.9153 -0.3183 N 0 0 0 0 0 0 | |
| 20756 2.8668 -0.2476 -0.5063 C 0 0 0 0 0 0 | |
| 20757 2.8820 1.1531 -0.3868 C 0 0 0 0 0 0 | |
| 20758 4.0664 1.8915 -0.4847 C 0 0 0 0 0 0 | |
| 20759 5.2657 1.2217 -0.6971 C 0 0 0 0 0 0 | |
| 20760 5.2723 -0.1701 -0.8187 C 0 0 0 0 0 0 | |
| 20761 4.0821 -0.9149 -0.7378 C 0 0 0 0 0 0 | |
| 20762 -3.5130 -0.4701 1.7386 N 0 0 0 0 0 0 | |
| 20763 -5.6741 -4.4594 0.8973 N 0 0 0 0 0 0 | |
| 20764 4.1719 -2.4080 -0.9084 C 0 0 0 0 0 0 | |
| 20765 3.9149 3.2442 -0.3465 O 0 0 0 0 0 0 | |
| 20766 5.0991 4.0351 -0.4387 C 0 0 0 0 0 0 | |
| 20767 0.9440 -4.3223 0.3073 H 0 0 0 0 0 0 | |
| 20768 2.2831 -2.4237 1.0544 H 0 0 0 0 0 0 | |
| 20769 1.5006 -1.0194 1.7784 H 0 0 0 0 0 0 | |
| 20770 0.8207 -0.3799 -0.5609 H 0 0 0 0 0 0 | |
| 20771 1.9491 1.6834 -0.1987 H 0 0 0 0 0 0 | |
| 20772 6.2151 1.7443 -0.7748 H 0 0 0 0 0 0 | |
| 20773 6.2228 -0.6766 -0.9887 H 0 0 0 0 0 0 | |
| 20774 -2.7965 0.1720 1.4116 H 0 0 0 0 0 0 | |
| 20775 -4.4471 -0.0971 1.8659 H 0 0 0 0 0 0 | |
| 20776 -5.6634 -5.4382 0.6511 H 0 0 0 0 0 0 | |
| 20777 -6.5472 -3.9925 1.0946 H 0 0 0 0 0 0 | |
| 20778 4.9721 -2.6699 -1.6095 H 0 0 0 0 0 0 | |
| 20779 3.2470 -2.8217 -1.3224 H 0 0 0 0 0 0 | |
| 20780 4.3827 -2.8850 0.0534 H 0 0 0 0 0 0 | |
| 20781 4.8095 5.0826 -0.3119 H 0 0 0 0 0 0 | |
| 20782 5.5641 3.9337 -1.4248 H 0 0 0 0 0 0 | |
| 20783 5.8030 3.7837 0.3615 H 0 0 0 0 0 0 | |
| 20784 1 2 2 0 0 0 | |
| 20785 1 6 1 0 0 0 | |
| 20786 2 3 1 0 0 0 | |
| 20787 2 20 1 0 0 0 | |
| 20788 3 4 2 0 0 0 | |
| 20789 4 5 1 0 0 0 | |
| 20790 4 7 1 0 0 0 | |
| 20791 5 6 2 0 0 0 | |
| 20792 5 10 1 0 0 0 | |
| 20793 6 19 1 0 0 0 | |
| 20794 7 8 2 0 0 0 | |
| 20795 8 9 1 0 0 0 | |
| 20796 8 24 1 0 0 0 | |
| 20797 9 10 2 0 0 0 | |
| 20798 9 11 1 0 0 0 | |
| 20799 11 12 1 0 0 0 | |
| 20800 11 25 1 0 0 0 | |
| 20801 11 26 1 0 0 0 | |
| 20802 12 13 1 0 0 0 | |
| 20803 12 27 1 0 0 0 | |
| 20804 13 14 2 0 0 0 | |
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| 20807 14 28 1 0 0 0 | |
| 20808 15 16 2 0 0 0 | |
| 20809 15 22 1 0 0 0 | |
| 20810 16 17 1 0 0 0 | |
| 20811 16 29 1 0 0 0 | |
| 20812 17 18 2 0 0 0 | |
| 20813 17 30 1 0 0 0 | |
| 20814 18 21 1 0 0 0 | |
| 20815 19 31 1 0 0 0 | |
| 20816 19 32 1 0 0 0 | |
| 20817 20 33 1 0 0 0 | |
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| 20819 21 35 1 0 0 0 | |
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| 20822 22 23 1 0 0 0 | |
| 20823 23 38 1 0 0 0 | |
| 20824 23 39 1 0 0 0 | |
| 20825 23 40 1 0 0 0 | |
| 20826 M END | |
| 20827 > <Name> | |
| 20828 9-12l | |
| 20829 | |
| 20830 > <Family> | |
| 20831 F.1 | |
| 20832 | |
| 20833 > <PC_uM> | |
| 20834 >3 | |
| 20835 | |
| 20836 > <TG_uM> | |
| 20837 0.440000 | |
| 20838 | |
| 20839 > <RL_uM> | |
| 20840 >3 | |
| 20841 | |
| 20842 > <set> | |
| 20843 1 | |
| 20844 | |
| 20845 $$$$ | |
| 20846 9-12m | |
| 20847 Cerius2 12180216023D 1 1.00000 | |
| 20848 Structure written by MMmdl. | |
| 20849 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 20850 -4.8736 -0.3376 0.3543 N 0 0 0 0 0 0 | |
| 20851 -4.8833 -1.4019 1.1525 C 0 0 0 0 0 0 | |
| 20852 -3.8311 -1.8379 1.8375 N 0 0 0 0 0 0 | |
| 20853 -2.6910 -1.1664 1.7124 C 0 0 0 0 0 0 | |
| 20854 -2.5431 -0.0313 0.9040 C 0 0 0 0 0 0 | |
| 20855 -3.7160 0.3385 0.2506 C 0 0 0 0 0 0 | |
| 20856 -1.6454 -1.6247 2.4109 N 0 0 0 0 0 0 | |
| 20857 -0.4659 -0.9572 2.2983 C 0 0 0 0 0 0 | |
| 20858 -0.3076 0.1658 1.5053 C 0 0 0 0 0 0 | |
| 20859 -1.3550 0.6452 0.7898 N 0 0 0 0 0 0 | |
| 20860 1.0337 0.8592 1.4099 C 0 0 0 0 0 0 | |
| 20861 1.9766 0.0447 0.6395 N 0 0 0 0 0 0 | |
| 20862 3.3026 0.5044 0.5464 C 0 0 0 0 0 0 | |
| 20863 3.7620 1.0129 -0.6973 C 0 0 0 0 0 0 | |
| 20864 5.0461 1.5525 -0.8093 C 0 0 0 0 0 0 | |
| 20865 5.8836 1.5952 0.3031 C 0 0 0 0 0 0 | |
| 20866 5.4495 1.0879 1.5252 C 0 0 0 0 0 0 | |
| 20867 4.1691 0.5246 1.6593 C 0 0 0 0 0 0 | |
| 20868 -3.7314 1.4196 -0.6225 N 0 0 0 0 0 0 | |
| 20869 -6.0498 -2.0902 1.2746 N 0 0 0 0 0 0 | |
| 20870 3.7886 -0.0416 3.0013 C 0 0 0 0 0 0 | |
| 20871 2.8557 0.9375 -1.7314 O 0 0 0 0 0 0 | |
| 20872 3.3180 1.3154 -3.0265 C 0 0 0 0 0 0 | |
| 20873 0.3635 -1.3630 2.8713 H 0 0 0 0 0 0 | |
| 20874 1.3904 1.0618 2.4245 H 0 0 0 0 0 0 | |
| 20875 0.8993 1.8285 0.9138 H 0 0 0 0 0 0 | |
| 20876 1.5985 -0.2270 -0.2724 H 0 0 0 0 0 0 | |
| 20877 5.4242 1.9586 -1.7433 H 0 0 0 0 0 0 | |
| 20878 6.8816 2.0223 0.2159 H 0 0 0 0 0 0 | |
| 20879 6.1255 1.1237 2.3796 H 0 0 0 0 0 0 | |
| 20880 -3.0821 2.1796 -0.4388 H 0 0 0 0 0 0 | |
| 20881 -4.6245 1.6641 -1.0355 H 0 0 0 0 0 0 | |
| 20882 -6.0960 -2.9031 1.8711 H 0 0 0 0 0 0 | |
| 20883 -6.8683 -1.7791 0.7720 H 0 0 0 0 0 0 | |
| 20884 4.6663 -0.4585 3.5078 H 0 0 0 0 0 0 | |
| 20885 3.0695 -0.8606 2.9026 H 0 0 0 0 0 0 | |
| 20886 3.3626 0.7415 3.6354 H 0 0 0 0 0 0 | |
| 20887 2.5027 1.1376 -3.7344 H 0 0 0 0 0 0 | |
| 20888 4.1694 0.7010 -3.3377 H 0 0 0 0 0 0 | |
| 20889 3.5616 2.3820 -3.0601 H 0 0 0 0 0 0 | |
| 20890 1 2 2 0 0 0 | |
| 20891 1 6 1 0 0 0 | |
| 20892 2 3 1 0 0 0 | |
| 20893 2 20 1 0 0 0 | |
| 20894 3 4 2 0 0 0 | |
| 20895 4 5 1 0 0 0 | |
| 20896 4 7 1 0 0 0 | |
| 20897 5 6 2 0 0 0 | |
| 20898 5 10 1 0 0 0 | |
| 20899 6 19 1 0 0 0 | |
| 20900 7 8 2 0 0 0 | |
| 20901 8 9 1 0 0 0 | |
| 20902 8 24 1 0 0 0 | |
| 20903 9 10 2 0 0 0 | |
| 20904 9 11 1 0 0 0 | |
| 20905 11 12 1 0 0 0 | |
| 20906 11 25 1 0 0 0 | |
| 20907 11 26 1 0 0 0 | |
| 20908 12 13 1 0 0 0 | |
| 20909 12 27 1 0 0 0 | |
| 20910 13 14 2 0 0 0 | |
| 20911 13 18 1 0 0 0 | |
| 20912 14 15 1 0 0 0 | |
| 20913 14 22 1 0 0 0 | |
| 20914 15 16 2 0 0 0 | |
| 20915 15 28 1 0 0 0 | |
| 20916 16 17 1 0 0 0 | |
| 20917 16 29 1 0 0 0 | |
| 20918 17 18 2 0 0 0 | |
| 20919 17 30 1 0 0 0 | |
| 20920 18 21 1 0 0 0 | |
| 20921 19 31 1 0 0 0 | |
| 20922 19 32 1 0 0 0 | |
| 20923 20 33 1 0 0 0 | |
| 20924 20 34 1 0 0 0 | |
| 20925 21 35 1 0 0 0 | |
| 20926 21 36 1 0 0 0 | |
| 20927 21 37 1 0 0 0 | |
| 20928 22 23 1 0 0 0 | |
| 20929 23 38 1 0 0 0 | |
| 20930 23 39 1 0 0 0 | |
| 20931 23 40 1 0 0 0 | |
| 20932 M END | |
| 20933 > <Name> | |
| 20934 9-12m | |
| 20935 | |
| 20936 > <Family> | |
| 20937 F.1 | |
| 20938 | |
| 20939 > <PC_uM> | |
| 20940 15.800000 | |
| 20941 | |
| 20942 > <TG_uM> | |
| 20943 1.850000 | |
| 20944 | |
| 20945 > <RL_uM> | |
| 20946 5.700000 | |
| 20947 | |
| 20948 > <set> | |
| 20949 1 | |
| 20950 | |
| 20951 $$$$ | |
| 20952 9-12n | |
| 20953 Cerius2 12180216023D 1 1.00000 | |
| 20954 Structure written by MMmdl. | |
| 20955 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 20956 -5.0278 -0.4646 0.0210 N 0 0 0 0 0 0 | |
| 20957 -4.9706 -1.7900 0.1195 C 0 0 0 0 0 0 | |
| 20958 -3.8752 -2.4739 0.4338 N 0 0 0 0 0 0 | |
| 20959 -2.7613 -1.7857 0.6619 C 0 0 0 0 0 0 | |
| 20960 -2.6836 -0.3884 0.5942 C 0 0 0 0 0 0 | |
| 20961 -3.8955 0.2169 0.2702 C 0 0 0 0 0 0 | |
| 20962 -1.6711 -2.4978 0.9702 N 0 0 0 0 0 0 | |
| 20963 -0.5166 -1.8198 1.2088 C 0 0 0 0 0 0 | |
| 20964 -0.4285 -0.4399 1.1566 C 0 0 0 0 0 0 | |
| 20965 -1.5206 0.2989 0.8372 N 0 0 0 0 0 0 | |
| 20966 0.8920 0.2605 1.4068 C 0 0 0 0 0 0 | |
| 20967 1.6452 0.3959 0.1663 N 0 0 0 0 0 0 | |
| 20968 2.9222 0.9249 0.0376 C 0 0 0 0 0 0 | |
| 20969 3.4768 0.9200 -1.2593 C 0 0 0 0 0 0 | |
| 20970 4.7658 1.3911 -1.5294 C 0 0 0 0 0 0 | |
| 20971 5.5361 1.8777 -0.4829 C 0 0 0 0 0 0 | |
| 20972 5.0208 1.8876 0.8174 C 0 0 0 0 0 0 | |
| 20973 3.7280 1.4139 1.0914 C 0 0 0 0 0 0 | |
| 20974 -3.9820 1.5950 0.1143 N 0 0 0 0 0 0 | |
| 20975 -6.1102 -2.4925 -0.1194 N 0 0 0 0 0 0 | |
| 20976 5.1443 1.3178 -2.8415 O 0 0 0 0 0 0 | |
| 20977 6.4583 1.7762 -3.1575 C 0 0 0 0 0 0 | |
| 20978 3.1867 1.4121 2.3528 O 0 0 0 0 0 0 | |
| 20979 3.9887 1.8936 3.4288 C 0 0 0 0 0 0 | |
| 20980 0.3495 -2.4328 1.4435 H 0 0 0 0 0 0 | |
| 20981 1.4547 -0.3203 2.1467 H 0 0 0 0 0 0 | |
| 20982 0.6794 1.2494 1.8294 H 0 0 0 0 0 0 | |
| 20983 1.1148 0.2367 -0.6897 H 0 0 0 0 0 0 | |
| 20984 2.8861 0.5334 -2.0901 H 0 0 0 0 0 0 | |
| 20985 6.5433 2.2571 -0.6332 H 0 0 0 0 0 0 | |
| 20986 5.6669 2.2777 1.5998 H 0 0 0 0 0 0 | |
| 20987 -3.3448 2.1697 0.6588 H 0 0 0 0 0 0 | |
| 20988 -4.8996 1.9792 -0.0820 H 0 0 0 0 0 0 | |
| 20989 -6.1043 -3.4998 -0.0539 H 0 0 0 0 0 0 | |
| 20990 -6.9588 -2.0022 -0.3621 H 0 0 0 0 0 0 | |
| 20991 6.6052 1.6478 -4.2342 H 0 0 0 0 0 0 | |
| 20992 7.2176 1.1784 -2.6427 H 0 0 0 0 0 0 | |
| 20993 6.5683 2.8415 -2.9297 H 0 0 0 0 0 0 | |
| 20994 3.3991 1.8055 4.3463 H 0 0 0 0 0 0 | |
| 20995 4.2355 2.9515 3.2928 H 0 0 0 0 0 0 | |
| 20996 4.8895 1.2839 3.5528 H 0 0 0 0 0 0 | |
| 20997 1 2 2 0 0 0 | |
| 20998 1 6 1 0 0 0 | |
| 20999 2 3 1 0 0 0 | |
| 21000 2 20 1 0 0 0 | |
| 21001 3 4 2 0 0 0 | |
| 21002 4 5 1 0 0 0 | |
| 21003 4 7 1 0 0 0 | |
| 21004 5 6 2 0 0 0 | |
| 21005 5 10 1 0 0 0 | |
| 21006 6 19 1 0 0 0 | |
| 21007 7 8 2 0 0 0 | |
| 21008 8 9 1 0 0 0 | |
| 21009 8 25 1 0 0 0 | |
| 21010 9 10 2 0 0 0 | |
| 21011 9 11 1 0 0 0 | |
| 21012 11 12 1 0 0 0 | |
| 21013 11 26 1 0 0 0 | |
| 21014 11 27 1 0 0 0 | |
| 21015 12 13 1 0 0 0 | |
| 21016 12 28 1 0 0 0 | |
| 21017 13 14 2 0 0 0 | |
| 21018 13 18 1 0 0 0 | |
| 21019 14 15 1 0 0 0 | |
| 21020 14 29 1 0 0 0 | |
| 21021 15 16 2 0 0 0 | |
| 21022 15 21 1 0 0 0 | |
| 21023 16 17 1 0 0 0 | |
| 21024 16 30 1 0 0 0 | |
| 21025 17 18 2 0 0 0 | |
| 21026 17 31 1 0 0 0 | |
| 21027 18 23 1 0 0 0 | |
| 21028 19 32 1 0 0 0 | |
| 21029 19 33 1 0 0 0 | |
| 21030 20 34 1 0 0 0 | |
| 21031 20 35 1 0 0 0 | |
| 21032 21 22 1 0 0 0 | |
| 21033 22 36 1 0 0 0 | |
| 21034 22 37 1 0 0 0 | |
| 21035 22 38 1 0 0 0 | |
| 21036 23 24 1 0 0 0 | |
| 21037 24 39 1 0 0 0 | |
| 21038 24 40 1 0 0 0 | |
| 21039 24 41 1 0 0 0 | |
| 21040 M END | |
| 21041 > <Name> | |
| 21042 9-12n | |
| 21043 | |
| 21044 > <Family> | |
| 21045 F.1 | |
| 21046 | |
| 21047 > <PC_uM> | |
| 21048 6.200000 | |
| 21049 | |
| 21050 > <TG_uM> | |
| 21051 6.900000 | |
| 21052 | |
| 21053 > <RL_uM> | |
| 21054 22.900000 | |
| 21055 | |
| 21056 > <set> | |
| 21057 0 | |
| 21058 | |
| 21059 $$$$ | |
| 21060 9-12o | |
| 21061 Cerius2 12180216023D 1 1.00000 | |
| 21062 Structure written by MMmdl. | |
| 21063 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 21064 -4.6222 0.2615 1.3693 N 0 0 0 0 0 0 | |
| 21065 -5.0437 -0.9567 1.0406 C 0 0 0 0 0 0 | |
| 21066 -4.3007 -1.8671 0.4197 N 0 0 0 0 0 0 | |
| 21067 -3.0527 -1.5357 0.1045 C 0 0 0 0 0 0 | |
| 21068 -2.4834 -0.2894 0.3946 C 0 0 0 0 0 0 | |
| 21069 -3.3525 0.5748 1.0559 C 0 0 0 0 0 0 | |
| 21070 -2.3267 -2.4667 -0.5258 N 0 0 0 0 0 0 | |
| 21071 -1.0450 -2.1564 -0.8583 C 0 0 0 0 0 0 | |
| 21072 -0.4671 -0.9318 -0.5729 C 0 0 0 0 0 0 | |
| 21073 -1.1914 0.0268 0.0593 N 0 0 0 0 0 0 | |
| 21074 0.9686 -0.6394 -0.9698 C 0 0 0 0 0 0 | |
| 21075 1.8552 -0.4601 0.1991 N 0 0 0 0 0 0 | |
| 21076 2.9669 0.3910 0.0684 C 0 0 0 0 0 0 | |
| 21077 3.7156 0.4249 -1.1233 C 0 0 0 0 0 0 | |
| 21078 4.8377 1.2486 -1.2697 C 0 0 0 0 0 0 | |
| 21079 5.2289 2.0583 -0.2092 C 0 0 0 0 0 0 | |
| 21080 4.5042 2.0475 0.9875 C 0 0 0 0 0 0 | |
| 21081 3.3794 1.2266 1.1366 C 0 0 0 0 0 0 | |
| 21082 -2.9620 1.8707 1.3711 N 0 0 0 0 0 0 | |
| 21083 -6.3223 -1.2917 1.3599 N 0 0 0 0 0 0 | |
| 21084 5.4578 1.1629 -2.4862 O 0 0 0 0 0 0 | |
| 21085 6.6053 1.9883 -2.6825 C 0 0 0 0 0 0 | |
| 21086 2.6023 1.1896 2.2709 O 0 0 0 0 0 0 | |
| 21087 2.9789 2.0324 3.3568 C 0 0 0 0 0 0 | |
| 21088 2.0799 -1.6235 1.0621 C 0 0 0 0 0 0 | |
| 21089 -0.4916 -2.9412 -1.3671 H 0 0 0 0 0 0 | |
| 21090 0.9374 0.2798 -1.5698 H 0 0 0 0 0 0 | |
| 21091 1.3590 -1.4353 -1.6162 H 0 0 0 0 0 0 | |
| 21092 3.4418 -0.2172 -1.9585 H 0 0 0 0 0 0 | |
| 21093 6.0931 2.7144 -0.2725 H 0 0 0 0 0 0 | |
| 21094 4.8478 2.7019 1.7844 H 0 0 0 0 0 0 | |
| 21095 -1.9739 2.0324 1.5453 H 0 0 0 0 0 0 | |
| 21096 -3.6240 2.4388 1.8875 H 0 0 0 0 0 0 | |
| 21097 -6.6774 -2.2067 1.1242 H 0 0 0 0 0 0 | |
| 21098 -6.9126 -0.6213 1.8304 H 0 0 0 0 0 0 | |
| 21099 6.9763 1.8061 -3.6957 H 0 0 0 0 0 0 | |
| 21100 7.4039 1.7243 -1.9816 H 0 0 0 0 0 0 | |
| 21101 6.3442 3.0490 -2.6079 H 0 0 0 0 0 0 | |
| 21102 2.2577 1.8748 4.1646 H 0 0 0 0 0 0 | |
| 21103 2.9326 3.0882 3.0707 H 0 0 0 0 0 0 | |
| 21104 3.9695 1.7642 3.7380 H 0 0 0 0 0 0 | |
| 21105 2.5705 -1.3577 2.0041 H 0 0 0 0 0 0 | |
| 21106 2.7035 -2.3636 0.5479 H 0 0 0 0 0 0 | |
| 21107 1.1324 -2.1033 1.3266 H 0 0 0 0 0 0 | |
| 21108 1 2 2 0 0 0 | |
| 21109 1 6 1 0 0 0 | |
| 21110 2 3 1 0 0 0 | |
| 21111 2 20 1 0 0 0 | |
| 21112 3 4 2 0 0 0 | |
| 21113 4 5 1 0 0 0 | |
| 21114 4 7 1 0 0 0 | |
| 21115 5 6 2 0 0 0 | |
| 21116 5 10 1 0 0 0 | |
| 21117 6 19 1 0 0 0 | |
| 21118 7 8 2 0 0 0 | |
| 21119 8 9 1 0 0 0 | |
| 21120 8 26 1 0 0 0 | |
| 21121 9 10 2 0 0 0 | |
| 21122 9 11 1 0 0 0 | |
| 21123 11 12 1 0 0 0 | |
| 21124 11 27 1 0 0 0 | |
| 21125 11 28 1 0 0 0 | |
| 21126 12 13 1 0 0 0 | |
| 21127 12 25 1 0 0 0 | |
| 21128 13 14 2 0 0 0 | |
| 21129 13 18 1 0 0 0 | |
| 21130 14 15 1 0 0 0 | |
| 21131 14 29 1 0 0 0 | |
| 21132 15 16 2 0 0 0 | |
| 21133 15 21 1 0 0 0 | |
| 21134 16 17 1 0 0 0 | |
| 21135 16 30 1 0 0 0 | |
| 21136 17 18 2 0 0 0 | |
| 21137 17 31 1 0 0 0 | |
| 21138 18 23 1 0 0 0 | |
| 21139 19 32 1 0 0 0 | |
| 21140 19 33 1 0 0 0 | |
| 21141 20 34 1 0 0 0 | |
| 21142 20 35 1 0 0 0 | |
| 21143 21 22 1 0 0 0 | |
| 21144 22 36 1 0 0 0 | |
| 21145 22 37 1 0 0 0 | |
| 21146 22 38 1 0 0 0 | |
| 21147 23 24 1 0 0 0 | |
| 21148 24 39 1 0 0 0 | |
| 21149 24 40 1 0 0 0 | |
| 21150 24 41 1 0 0 0 | |
| 21151 25 42 1 0 0 0 | |
| 21152 25 43 1 0 0 0 | |
| 21153 25 44 1 0 0 0 | |
| 21154 M END | |
| 21155 > <Name> | |
| 21156 9-12o | |
| 21157 | |
| 21158 > <Family> | |
| 21159 F.1 | |
| 21160 | |
| 21161 > <PC_uM> | |
| 21162 3.900000 | |
| 21163 | |
| 21164 > <TG_uM> | |
| 21165 0.210000 | |
| 21166 | |
| 21167 > <RL_uM> | |
| 21168 0.470000 | |
| 21169 | |
| 21170 > <set> | |
| 21171 1 | |
| 21172 | |
| 21173 $$$$ | |
| 21174 9-12p | |
| 21175 Cerius2 12180216023D 1 1.00000 | |
| 21176 Structure written by MMmdl. | |
| 21177 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 21178 -4.9796 -1.0134 0.1647 N 0 0 0 0 0 0 | |
| 21179 -4.8995 -2.3260 0.3656 C 0 0 0 0 0 0 | |
| 21180 -3.7873 -2.9675 0.7087 N 0 0 0 0 0 0 | |
| 21181 -2.6800 -2.2479 0.8591 C 0 0 0 0 0 0 | |
| 21182 -2.6261 -0.8591 0.6809 C 0 0 0 0 0 0 | |
| 21183 -3.8533 -0.2986 0.3352 C 0 0 0 0 0 0 | |
| 21184 -1.5723 -2.9175 1.1995 N 0 0 0 0 0 0 | |
| 21185 -0.4247 -2.2057 1.3610 C 0 0 0 0 0 0 | |
| 21186 -0.3605 -0.8330 1.2000 C 0 0 0 0 0 0 | |
| 21187 -1.4701 -0.1378 0.8459 N 0 0 0 0 0 0 | |
| 21188 0.9503 -0.0956 1.3690 C 0 0 0 0 0 0 | |
| 21189 1.6954 -0.0689 0.1151 N 0 0 0 0 0 0 | |
| 21190 2.9658 0.4559 -0.0299 C 0 0 0 0 0 0 | |
| 21191 3.5641 0.4298 -1.2979 C 0 0 0 0 0 0 | |
| 21192 4.8595 0.9119 -1.5144 C 0 0 0 0 0 0 | |
| 21193 5.5802 1.4262 -0.4406 C 0 0 0 0 0 0 | |
| 21194 5.0153 1.4542 0.8379 C 0 0 0 0 0 0 | |
| 21195 3.7188 0.9652 1.0362 C 0 0 0 0 0 0 | |
| 21196 -3.9635 1.0615 0.0723 N 0 0 0 0 0 0 | |
| 21197 -6.0327 -3.0611 0.2072 N 0 0 0 0 0 0 | |
| 21198 5.2979 0.8214 -2.8076 O 0 0 0 0 0 0 | |
| 21199 6.6178 1.2943 -3.0737 C 0 0 0 0 0 0 | |
| 21200 5.8306 1.9794 1.8057 O 0 0 0 0 0 0 | |
| 21201 5.3057 2.0429 3.1309 C 0 0 0 0 0 0 | |
| 21202 0.4560 -2.7854 1.6248 H 0 0 0 0 0 0 | |
| 21203 1.5326 -0.5854 2.1588 H 0 0 0 0 0 0 | |
| 21204 0.7372 0.9286 1.6974 H 0 0 0 0 0 0 | |
| 21205 1.1601 -0.2692 -0.7294 H 0 0 0 0 0 0 | |
| 21206 3.0106 0.0228 -2.1437 H 0 0 0 0 0 0 | |
| 21207 6.5887 1.8115 -0.5642 H 0 0 0 0 0 0 | |
| 21208 3.2810 0.9828 2.0288 H 0 0 0 0 0 0 | |
| 21209 -3.3228 1.6860 0.5541 H 0 0 0 0 0 0 | |
| 21210 -4.8901 1.4171 -0.1349 H 0 0 0 0 0 0 | |
| 21211 -6.0095 -4.0601 0.3506 H 0 0 0 0 0 0 | |
| 21212 -6.8941 -2.6033 -0.0528 H 0 0 0 0 0 0 | |
| 21213 6.8144 1.1489 -4.1402 H 0 0 0 0 0 0 | |
| 21214 7.3622 0.7175 -2.5150 H 0 0 0 0 0 0 | |
| 21215 6.7018 2.3650 -2.8610 H 0 0 0 0 0 0 | |
| 21216 6.0733 2.4880 3.7712 H 0 0 0 0 0 0 | |
| 21217 5.0890 1.0412 3.5160 H 0 0 0 0 0 0 | |
| 21218 4.4211 2.6866 3.1731 H 0 0 0 0 0 0 | |
| 21219 1 2 2 0 0 0 | |
| 21220 1 6 1 0 0 0 | |
| 21221 2 3 1 0 0 0 | |
| 21222 2 20 1 0 0 0 | |
| 21223 3 4 2 0 0 0 | |
| 21224 4 5 1 0 0 0 | |
| 21225 4 7 1 0 0 0 | |
| 21226 5 6 2 0 0 0 | |
| 21227 5 10 1 0 0 0 | |
| 21228 6 19 1 0 0 0 | |
| 21229 7 8 2 0 0 0 | |
| 21230 8 9 1 0 0 0 | |
| 21231 8 25 1 0 0 0 | |
| 21232 9 10 2 0 0 0 | |
| 21233 9 11 1 0 0 0 | |
| 21234 11 12 1 0 0 0 | |
| 21235 11 26 1 0 0 0 | |
| 21236 11 27 1 0 0 0 | |
| 21237 12 13 1 0 0 0 | |
| 21238 12 28 1 0 0 0 | |
| 21239 13 14 2 0 0 0 | |
| 21240 13 18 1 0 0 0 | |
| 21241 14 15 1 0 0 0 | |
| 21242 14 29 1 0 0 0 | |
| 21243 15 16 2 0 0 0 | |
| 21244 15 21 1 0 0 0 | |
| 21245 16 17 1 0 0 0 | |
| 21246 16 30 1 0 0 0 | |
| 21247 17 18 2 0 0 0 | |
| 21248 17 23 1 0 0 0 | |
| 21249 18 31 1 0 0 0 | |
| 21250 19 32 1 0 0 0 | |
| 21251 19 33 1 0 0 0 | |
| 21252 20 34 1 0 0 0 | |
| 21253 20 35 1 0 0 0 | |
| 21254 21 22 1 0 0 0 | |
| 21255 22 36 1 0 0 0 | |
| 21256 22 37 1 0 0 0 | |
| 21257 22 38 1 0 0 0 | |
| 21258 23 24 1 0 0 0 | |
| 21259 24 39 1 0 0 0 | |
| 21260 24 40 1 0 0 0 | |
| 21261 24 41 1 0 0 0 | |
| 21262 M END | |
| 21263 > <Name> | |
| 21264 9-12p | |
| 21265 | |
| 21266 > <Family> | |
| 21267 F.1 | |
| 21268 | |
| 21269 > <PC_uM> | |
| 21270 0.960000 | |
| 21271 | |
| 21272 > <TG_uM> | |
| 21273 0.110000 | |
| 21274 | |
| 21275 > <RL_uM> | |
| 21276 0.880000 | |
| 21277 | |
| 21278 > <set> | |
| 21279 1 | |
| 21280 | |
| 21281 $$$$ | |
| 21282 9-12q | |
| 21283 Cerius2 12180216023D 1 1.00000 | |
| 21284 Structure written by MMmdl. | |
| 21285 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 21286 -5.6885 -0.9703 0.1249 N 0 0 0 0 0 0 | |
| 21287 -5.6068 -2.2845 0.3142 C 0 0 0 0 0 0 | |
| 21288 -4.4925 -2.9284 0.6460 N 0 0 0 0 0 0 | |
| 21289 -3.3848 -2.2096 0.7972 C 0 0 0 0 0 0 | |
| 21290 -3.3322 -0.8192 0.6310 C 0 0 0 0 0 0 | |
| 21291 -4.5617 -0.2565 0.2965 C 0 0 0 0 0 0 | |
| 21292 -2.2755 -2.8819 1.1259 N 0 0 0 0 0 0 | |
| 21293 -1.1273 -2.1717 1.2895 C 0 0 0 0 0 0 | |
| 21294 -1.0640 -0.7976 1.1405 C 0 0 0 0 0 0 | |
| 21295 -2.1752 -0.0993 0.7971 N 0 0 0 0 0 0 | |
| 21296 0.2480 -0.0623 1.3103 C 0 0 0 0 0 0 | |
| 21297 1.0031 -0.0535 0.0618 N 0 0 0 0 0 0 | |
| 21298 2.2770 0.4626 -0.0835 C 0 0 0 0 0 0 | |
| 21299 2.8763 0.4193 -1.3498 C 0 0 0 0 0 0 | |
| 21300 4.1682 0.9064 -1.5493 C 0 0 0 0 0 0 | |
| 21301 4.9106 1.3929 -0.4722 C 0 0 0 0 0 0 | |
| 21302 4.3355 1.4599 0.8033 C 0 0 0 0 0 0 | |
| 21303 3.0275 0.9838 0.9849 C 0 0 0 0 0 0 | |
| 21304 -4.6748 1.1057 0.0462 N 0 0 0 0 0 0 | |
| 21305 -6.7406 -3.0185 0.1554 N 0 0 0 0 0 0 | |
| 21306 4.7180 0.8280 -2.8032 O 0 0 0 0 0 0 | |
| 21307 4.4347 2.0272 -3.5334 C 0 0 0 0 0 0 | |
| 21308 5.1248 1.9937 1.7904 O 0 0 0 0 0 0 | |
| 21309 4.5572 2.1053 3.0938 C 0 0 0 0 0 0 | |
| 21310 6.1824 1.8706 -0.6827 O 0 0 0 0 0 0 | |
| 21311 7.1319 0.8114 -0.5191 C 0 0 0 0 0 0 | |
| 21312 -0.2458 -2.7537 1.5446 H 0 0 0 0 0 0 | |
| 21313 0.8220 -0.5449 2.1107 H 0 0 0 0 0 0 | |
| 21314 0.0362 0.9668 1.6241 H 0 0 0 0 0 0 | |
| 21315 0.4737 -0.2683 -0.7829 H 0 0 0 0 0 0 | |
| 21316 2.3316 0.0052 -2.1964 H 0 0 0 0 0 0 | |
| 21317 2.5749 1.0178 1.9707 H 0 0 0 0 0 0 | |
| 21318 -4.0343 1.7269 0.5322 H 0 0 0 0 0 0 | |
| 21319 -5.6033 1.4609 -0.1533 H 0 0 0 0 0 0 | |
| 21320 -6.7163 -4.0187 0.2894 H 0 0 0 0 0 0 | |
| 21321 -7.6028 -2.5590 -0.0987 H 0 0 0 0 0 0 | |
| 21322 4.8973 1.9336 -4.5204 H 0 0 0 0 0 0 | |
| 21323 4.8645 2.9047 -3.0381 H 0 0 0 0 0 0 | |
| 21324 3.3561 2.1573 -3.6741 H 0 0 0 0 0 0 | |
| 21325 5.3077 2.5641 3.7447 H 0 0 0 0 0 0 | |
| 21326 4.3187 1.1185 3.5037 H 0 0 0 0 0 0 | |
| 21327 3.6783 2.7582 3.0862 H 0 0 0 0 0 0 | |
| 21328 8.1285 1.2281 -0.6927 H 0 0 0 0 0 0 | |
| 21329 6.9659 0.0126 -1.2500 H 0 0 0 0 0 0 | |
| 21330 7.1049 0.4080 0.4990 H 0 0 0 0 0 0 | |
| 21331 1 2 2 0 0 0 | |
| 21332 1 6 1 0 0 0 | |
| 21333 2 3 1 0 0 0 | |
| 21334 2 20 1 0 0 0 | |
| 21335 3 4 2 0 0 0 | |
| 21336 4 5 1 0 0 0 | |
| 21337 4 7 1 0 0 0 | |
| 21338 5 6 2 0 0 0 | |
| 21339 5 10 1 0 0 0 | |
| 21340 6 19 1 0 0 0 | |
| 21341 7 8 2 0 0 0 | |
| 21342 8 9 1 0 0 0 | |
| 21343 8 27 1 0 0 0 | |
| 21344 9 10 2 0 0 0 | |
| 21345 9 11 1 0 0 0 | |
| 21346 11 12 1 0 0 0 | |
| 21347 11 28 1 0 0 0 | |
| 21348 11 29 1 0 0 0 | |
| 21349 12 13 1 0 0 0 | |
| 21350 12 30 1 0 0 0 | |
| 21351 13 14 2 0 0 0 | |
| 21352 13 18 1 0 0 0 | |
| 21353 14 15 1 0 0 0 | |
| 21354 14 31 1 0 0 0 | |
| 21355 15 16 2 0 0 0 | |
| 21356 15 21 1 0 0 0 | |
| 21357 16 17 1 0 0 0 | |
| 21358 16 25 1 0 0 0 | |
| 21359 17 18 2 0 0 0 | |
| 21360 17 23 1 0 0 0 | |
| 21361 18 32 1 0 0 0 | |
| 21362 19 33 1 0 0 0 | |
| 21363 19 34 1 0 0 0 | |
| 21364 20 35 1 0 0 0 | |
| 21365 20 36 1 0 0 0 | |
| 21366 21 22 1 0 0 0 | |
| 21367 22 37 1 0 0 0 | |
| 21368 22 38 1 0 0 0 | |
| 21369 22 39 1 0 0 0 | |
| 21370 23 24 1 0 0 0 | |
| 21371 24 40 1 0 0 0 | |
| 21372 24 41 1 0 0 0 | |
| 21373 24 42 1 0 0 0 | |
| 21374 25 26 1 0 0 0 | |
| 21375 26 43 1 0 0 0 | |
| 21376 26 44 1 0 0 0 | |
| 21377 26 45 1 0 0 0 | |
| 21378 M END | |
| 21379 > <Name> | |
| 21380 9-12q | |
| 21381 | |
| 21382 > <Family> | |
| 21383 F.1 | |
| 21384 | |
| 21385 > <PC_uM> | |
| 21386 7.000000 | |
| 21387 | |
| 21388 > <TG_uM> | |
| 21389 1.000000 | |
| 21390 | |
| 21391 > <RL_uM> | |
| 21392 1.900000 | |
| 21393 | |
| 21394 > <set> | |
| 21395 2 | |
| 21396 | |
| 21397 $$$$ | |
| 21398 9-12r | |
| 21399 Cerius2 12180216023D 1 1.00000 | |
| 21400 Structure written by MMmdl. | |
| 21401 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 21402 -4.4479 -1.5056 0.6509 N 0 0 0 0 0 0 | |
| 21403 -4.6348 -2.8224 0.6294 C 0 0 0 0 0 0 | |
| 21404 -3.6659 -3.7168 0.4628 N 0 0 0 0 0 0 | |
| 21405 -2.4260 -3.2635 0.3103 C 0 0 0 0 0 0 | |
| 21406 -2.0908 -1.9028 0.3106 C 0 0 0 0 0 0 | |
| 21407 -3.1894 -1.0635 0.4796 C 0 0 0 0 0 0 | |
| 21408 -1.4684 -4.1851 0.1503 N 0 0 0 0 0 0 | |
| 21409 -0.1893 -3.7518 -0.0075 C 0 0 0 0 0 0 | |
| 21410 0.1563 -2.4123 -0.0100 C 0 0 0 0 0 0 | |
| 21411 -0.8021 -1.4606 0.1493 N 0 0 0 0 0 0 | |
| 21412 1.6092 -2.0046 -0.1925 C 0 0 0 0 0 0 | |
| 21413 1.7506 -0.5538 -0.1579 N 0 0 0 0 0 0 | |
| 21414 2.9190 0.1723 -0.2966 C 0 0 0 0 0 0 | |
| 21415 2.7980 1.5757 -0.2338 C 0 0 0 0 0 0 | |
| 21416 3.8997 2.4358 -0.3662 C 0 0 0 0 0 0 | |
| 21417 5.1634 1.8735 -0.5496 C 0 0 0 0 0 0 | |
| 21418 5.3169 0.4863 -0.6163 C 0 0 0 0 0 0 | |
| 21419 4.2109 -0.3697 -0.4944 C 0 0 0 0 0 0 | |
| 21420 -3.0261 0.3146 0.5537 N 0 0 0 0 0 0 | |
| 21421 -5.9036 -3.2845 0.7905 N 0 0 0 0 0 0 | |
| 21422 3.7200 3.9285 -0.2697 C 0 0 0 0 0 0 | |
| 21423 3.7611 4.3839 1.0189 F 0 0 0 0 0 0 | |
| 21424 2.5273 4.3692 -0.7747 F 0 0 0 0 0 0 | |
| 21425 4.6770 4.6416 -0.9389 F 0 0 0 0 0 0 | |
| 21426 4.3155 -1.7378 -0.5537 O 0 0 0 0 0 0 | |
| 21427 5.6070 -2.3028 -0.7676 C 0 0 0 0 0 0 | |
| 21428 0.5588 -4.5299 -0.1337 H 0 0 0 0 0 0 | |
| 21429 1.9478 -2.3918 -1.1600 H 0 0 0 0 0 0 | |
| 21430 2.1905 -2.4576 0.6183 H 0 0 0 0 0 0 | |
| 21431 0.8685 -0.0593 -0.0147 H 0 0 0 0 0 0 | |
| 21432 1.8117 2.0162 -0.0775 H 0 0 0 0 0 0 | |
| 21433 6.0427 2.5108 -0.6432 H 0 0 0 0 0 0 | |
| 21434 6.3248 0.1065 -0.7635 H 0 0 0 0 0 0 | |
| 21435 -2.2491 0.7221 0.0417 H 0 0 0 0 0 0 | |
| 21436 -3.8680 0.8731 0.6391 H 0 0 0 0 0 0 | |
| 21437 -6.0834 -4.2777 0.7796 H 0 0 0 0 0 0 | |
| 21438 -6.6616 -2.6304 0.9202 H 0 0 0 0 0 0 | |
| 21439 5.4920 -3.3907 -0.7945 H 0 0 0 0 0 0 | |
| 21440 6.2843 -2.0607 0.0577 H 0 0 0 0 0 0 | |
| 21441 6.0201 -1.9884 -1.7315 H 0 0 0 0 0 0 | |
| 21442 1 2 2 0 0 0 | |
| 21443 1 6 1 0 0 0 | |
| 21444 2 3 1 0 0 0 | |
| 21445 2 20 1 0 0 0 | |
| 21446 3 4 2 0 0 0 | |
| 21447 4 5 1 0 0 0 | |
| 21448 4 7 1 0 0 0 | |
| 21449 5 6 2 0 0 0 | |
| 21450 5 10 1 0 0 0 | |
| 21451 6 19 1 0 0 0 | |
| 21452 7 8 2 0 0 0 | |
| 21453 8 9 1 0 0 0 | |
| 21454 8 27 1 0 0 0 | |
| 21455 9 10 2 0 0 0 | |
| 21456 9 11 1 0 0 0 | |
| 21457 11 12 1 0 0 0 | |
| 21458 11 28 1 0 0 0 | |
| 21459 11 29 1 0 0 0 | |
| 21460 12 13 1 0 0 0 | |
| 21461 12 30 1 0 0 0 | |
| 21462 13 14 2 0 0 0 | |
| 21463 13 18 1 0 0 0 | |
| 21464 14 15 1 0 0 0 | |
| 21465 14 31 1 0 0 0 | |
| 21466 15 16 2 0 0 0 | |
| 21467 15 21 1 0 0 0 | |
| 21468 16 17 1 0 0 0 | |
| 21469 16 32 1 0 0 0 | |
| 21470 17 18 2 0 0 0 | |
| 21471 17 33 1 0 0 0 | |
| 21472 18 25 1 0 0 0 | |
| 21473 19 34 1 0 0 0 | |
| 21474 19 35 1 0 0 0 | |
| 21475 20 36 1 0 0 0 | |
| 21476 20 37 1 0 0 0 | |
| 21477 21 22 1 0 0 0 | |
| 21478 21 23 1 0 0 0 | |
| 21479 21 24 1 0 0 0 | |
| 21480 25 26 1 0 0 0 | |
| 21481 26 38 1 0 0 0 | |
| 21482 26 39 1 0 0 0 | |
| 21483 26 40 1 0 0 0 | |
| 21484 M END | |
| 21485 > <Name> | |
| 21486 9-12r | |
| 21487 | |
| 21488 > <Family> | |
| 21489 F.1 | |
| 21490 | |
| 21491 > <PC_uM> | |
| 21492 21.000000 | |
| 21493 | |
| 21494 > <TG_uM> | |
| 21495 10.600000 | |
| 21496 | |
| 21497 > <RL_uM> | |
| 21498 21.000000 | |
| 21499 | |
| 21500 > <set> | |
| 21501 1 | |
| 21502 | |
| 21503 $$$$ | |
| 21504 9-12s | |
| 21505 Cerius2 12180216023D 1 1.00000 | |
| 21506 Structure written by MMmdl. | |
| 21507 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 21508 -4.9456 -1.6161 0.5870 N 0 0 0 0 0 0 | |
| 21509 -5.0795 -2.9394 0.6065 C 0 0 0 0 0 0 | |
| 21510 -4.0728 -3.7989 0.4876 N 0 0 0 0 0 0 | |
| 21511 -2.8492 -3.3011 0.3419 C 0 0 0 0 0 0 | |
| 21512 -2.5684 -1.9288 0.3027 C 0 0 0 0 0 0 | |
| 21513 -3.7026 -1.1294 0.4238 C 0 0 0 0 0 0 | |
| 21514 -1.8528 -4.1880 0.2291 N 0 0 0 0 0 0 | |
| 21515 -0.5893 -3.7086 0.0786 C 0 0 0 0 0 0 | |
| 21516 -0.2970 -2.3571 0.0382 C 0 0 0 0 0 0 | |
| 21517 -1.2955 -1.4405 0.1494 N 0 0 0 0 0 0 | |
| 21518 1.1396 -1.8976 -0.1359 C 0 0 0 0 0 0 | |
| 21519 1.2308 -0.4411 -0.1197 N 0 0 0 0 0 0 | |
| 21520 2.3883 0.2905 -0.2595 C 0 0 0 0 0 0 | |
| 21521 2.3081 1.6895 -0.2203 C 0 0 0 0 0 0 | |
| 21522 3.4451 2.5007 -0.3608 C 0 0 0 0 0 0 | |
| 21523 4.6920 1.8866 -0.5267 C 0 0 0 0 0 0 | |
| 21524 4.8020 0.4957 -0.5687 C 0 0 0 0 0 0 | |
| 21525 3.6520 -0.2908 -0.4365 C 0 0 0 0 0 0 | |
| 21526 -3.5957 0.2558 0.4542 N 0 0 0 0 0 0 | |
| 21527 -6.3319 -3.4467 0.7602 N 0 0 0 0 0 0 | |
| 21528 3.3308 4.0000 -0.2915 C 0 0 0 0 0 0 | |
| 21529 3.4804 4.4834 0.9788 F 0 0 0 0 0 0 | |
| 21530 2.1253 4.4803 -0.7249 F 0 0 0 0 0 0 | |
| 21531 4.2676 4.6552 -1.0434 F 0 0 0 0 0 0 | |
| 21532 6.0783 0.0322 -0.7403 O 0 0 0 0 0 0 | |
| 21533 6.2500 -1.3830 -0.7967 C 0 0 0 0 0 0 | |
| 21534 0.1913 -4.4596 -0.0099 H 0 0 0 0 0 0 | |
| 21535 1.5121 -2.2825 -1.0922 H 0 0 0 0 0 0 | |
| 21536 1.7391 -2.3151 0.6812 H 0 0 0 0 0 0 | |
| 21537 0.3358 0.0357 0.0013 H 0 0 0 0 0 0 | |
| 21538 1.3364 2.1640 -0.0774 H 0 0 0 0 0 0 | |
| 21539 5.5887 2.4984 -0.6250 H 0 0 0 0 0 0 | |
| 21540 3.7302 -1.3728 -0.4677 H 0 0 0 0 0 0 | |
| 21541 -2.8252 0.6772 -0.0564 H 0 0 0 0 0 0 | |
| 21542 -4.4607 0.7822 0.5048 H 0 0 0 0 0 0 | |
| 21543 -6.4717 -4.4462 0.7805 H 0 0 0 0 0 0 | |
| 21544 -7.1177 -2.8198 0.8535 H 0 0 0 0 0 0 | |
| 21545 7.3164 -1.5830 -0.9390 H 0 0 0 0 0 0 | |
| 21546 5.7133 -1.8105 -1.6499 H 0 0 0 0 0 0 | |
| 21547 5.9442 -1.8538 0.1433 H 0 0 0 0 0 0 | |
| 21548 1 2 2 0 0 0 | |
| 21549 1 6 1 0 0 0 | |
| 21550 2 3 1 0 0 0 | |
| 21551 2 20 1 0 0 0 | |
| 21552 3 4 2 0 0 0 | |
| 21553 4 5 1 0 0 0 | |
| 21554 4 7 1 0 0 0 | |
| 21555 5 6 2 0 0 0 | |
| 21556 5 10 1 0 0 0 | |
| 21557 6 19 1 0 0 0 | |
| 21558 7 8 2 0 0 0 | |
| 21559 8 9 1 0 0 0 | |
| 21560 8 27 1 0 0 0 | |
| 21561 9 10 2 0 0 0 | |
| 21562 9 11 1 0 0 0 | |
| 21563 11 12 1 0 0 0 | |
| 21564 11 28 1 0 0 0 | |
| 21565 11 29 1 0 0 0 | |
| 21566 12 13 1 0 0 0 | |
| 21567 12 30 1 0 0 0 | |
| 21568 13 14 2 0 0 0 | |
| 21569 13 18 1 0 0 0 | |
| 21570 14 15 1 0 0 0 | |
| 21571 14 31 1 0 0 0 | |
| 21572 15 16 2 0 0 0 | |
| 21573 15 21 1 0 0 0 | |
| 21574 16 17 1 0 0 0 | |
| 21575 16 32 1 0 0 0 | |
| 21576 17 18 2 0 0 0 | |
| 21577 17 25 1 0 0 0 | |
| 21578 18 33 1 0 0 0 | |
| 21579 19 34 1 0 0 0 | |
| 21580 19 35 1 0 0 0 | |
| 21581 20 36 1 0 0 0 | |
| 21582 20 37 1 0 0 0 | |
| 21583 21 22 1 0 0 0 | |
| 21584 21 23 1 0 0 0 | |
| 21585 21 24 1 0 0 0 | |
| 21586 25 26 1 0 0 0 | |
| 21587 26 38 1 0 0 0 | |
| 21588 26 39 1 0 0 0 | |
| 21589 26 40 1 0 0 0 | |
| 21590 M END | |
| 21591 > <Name> | |
| 21592 9-12s | |
| 21593 | |
| 21594 > <Family> | |
| 21595 F.1 | |
| 21596 | |
| 21597 > <PC_uM> | |
| 21598 0.680000 | |
| 21599 | |
| 21600 > <TG_uM> | |
| 21601 0.890000 | |
| 21602 | |
| 21603 > <RL_uM> | |
| 21604 1.900000 | |
| 21605 | |
| 21606 > <set> | |
| 21607 1 | |
| 21608 | |
| 21609 $$$$ | |
| 21610 9-12t | |
| 21611 Cerius2 12180216023D 1 1.00000 | |
| 21612 Structure written by MMmdl. | |
| 21613 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 21614 -4.8382 -0.3251 2.8345 N 0 0 0 0 0 0 | |
| 21615 -5.0861 -1.3300 1.9988 C 0 0 0 0 0 0 | |
| 21616 -4.2366 -1.7660 1.0742 N 0 0 0 0 0 0 | |
| 21617 -3.0603 -1.1546 0.9784 C 0 0 0 0 0 0 | |
| 21618 -2.6710 -0.0872 1.7976 C 0 0 0 0 0 0 | |
| 21619 -3.6377 0.2725 2.7333 C 0 0 0 0 0 0 | |
| 21620 -2.2240 -1.6087 0.0372 N 0 0 0 0 0 0 | |
| 21621 -1.0144 -1.0022 -0.0832 C 0 0 0 0 0 0 | |
| 21622 -0.6210 0.0542 0.7187 C 0 0 0 0 0 0 | |
| 21623 -1.4479 0.5244 1.6798 N 0 0 0 0 0 0 | |
| 21624 0.7352 0.6874 0.5723 C 0 0 0 0 0 0 | |
| 21625 1.7891 -0.0552 1.3972 C 0 0 0 0 0 0 | |
| 21626 3.1623 0.5777 1.2678 C 0 0 0 0 0 0 | |
| 21627 3.5440 1.5067 2.2531 C 0 0 0 0 0 0 | |
| 21628 4.7824 2.1360 2.1980 C 0 0 0 0 0 0 | |
| 21629 5.6580 1.8515 1.1546 C 0 0 0 0 0 0 | |
| 21630 5.3081 0.9379 0.1501 C 0 0 0 0 0 0 | |
| 21631 4.0477 0.2859 0.1909 C 0 0 0 0 0 0 | |
| 21632 -3.4324 1.3483 3.5887 N 0 0 0 0 0 0 | |
| 21633 -6.2916 -1.9517 2.0962 N 0 0 0 0 0 0 | |
| 21634 6.2067 0.6710 -0.8963 C 0 0 0 0 0 0 | |
| 21635 5.8828 -0.2295 -1.9091 C 0 0 0 0 0 0 | |
| 21636 4.6543 -0.8751 -1.8879 C 0 0 0 0 0 0 | |
| 21637 3.7498 -0.6212 -0.8530 C 0 0 0 0 0 0 | |
| 21638 -0.3629 -1.4008 -0.8563 H 0 0 0 0 0 0 | |
| 21639 0.6735 1.7339 0.8980 H 0 0 0 0 0 0 | |
| 21640 1.0110 0.7182 -0.4889 H 0 0 0 0 0 0 | |
| 21641 1.8379 -1.1155 1.1211 H 0 0 0 0 0 0 | |
| 21642 1.4920 -0.0621 2.4552 H 0 0 0 0 0 0 | |
| 21643 2.8700 1.7455 3.0758 H 0 0 0 0 0 0 | |
| 21644 5.0663 2.8505 2.9687 H 0 0 0 0 0 0 | |
| 21645 6.6236 2.3563 1.1312 H 0 0 0 0 0 0 | |
| 21646 -2.4747 1.5615 3.8531 H 0 0 0 0 0 0 | |
| 21647 -4.1560 1.5373 4.2733 H 0 0 0 0 0 0 | |
| 21648 -6.5150 -2.7173 1.4773 H 0 0 0 0 0 0 | |
| 21649 -6.9587 -1.6442 2.7887 H 0 0 0 0 0 0 | |
| 21650 7.1760 1.1685 -0.9316 H 0 0 0 0 0 0 | |
| 21651 6.5903 -0.4245 -2.7128 H 0 0 0 0 0 0 | |
| 21652 4.3940 -1.5792 -2.6764 H 0 0 0 0 0 0 | |
| 21653 2.7996 -1.1509 -0.8809 H 0 0 0 0 0 0 | |
| 21654 1 2 2 0 0 0 | |
| 21655 1 6 1 0 0 0 | |
| 21656 2 3 1 0 0 0 | |
| 21657 2 20 1 0 0 0 | |
| 21658 3 4 2 0 0 0 | |
| 21659 4 5 1 0 0 0 | |
| 21660 4 7 1 0 0 0 | |
| 21661 5 6 2 0 0 0 | |
| 21662 5 10 1 0 0 0 | |
| 21663 6 19 1 0 0 0 | |
| 21664 7 8 2 0 0 0 | |
| 21665 8 9 1 0 0 0 | |
| 21666 8 25 1 0 0 0 | |
| 21667 9 10 2 0 0 0 | |
| 21668 9 11 1 0 0 0 | |
| 21669 11 12 1 0 0 0 | |
| 21670 11 26 1 0 0 0 | |
| 21671 11 27 1 0 0 0 | |
| 21672 12 13 1 0 0 0 | |
| 21673 12 28 1 0 0 0 | |
| 21674 12 29 1 0 0 0 | |
| 21675 13 14 2 0 0 0 | |
| 21676 13 18 1 0 0 0 | |
| 21677 14 15 1 0 0 0 | |
| 21678 14 30 1 0 0 0 | |
| 21679 15 16 2 0 0 0 | |
| 21680 15 31 1 0 0 0 | |
| 21681 16 17 1 0 0 0 | |
| 21682 16 32 1 0 0 0 | |
| 21683 17 18 2 0 0 0 | |
| 21684 17 21 1 0 0 0 | |
| 21685 18 24 1 0 0 0 | |
| 21686 19 33 1 0 0 0 | |
| 21687 19 34 1 0 0 0 | |
| 21688 20 35 1 0 0 0 | |
| 21689 20 36 1 0 0 0 | |
| 21690 21 22 2 0 0 0 | |
| 21691 21 37 1 0 0 0 | |
| 21692 22 23 1 0 0 0 | |
| 21693 22 38 1 0 0 0 | |
| 21694 23 24 2 0 0 0 | |
| 21695 23 39 1 0 0 0 | |
| 21696 24 40 1 0 0 0 | |
| 21697 M END | |
| 21698 > <Name> | |
| 21699 9-12t | |
| 21700 | |
| 21701 > <Family> | |
| 21702 F.1 | |
| 21703 | |
| 21704 > <PC_uM> | |
| 21705 97.000000 | |
| 21706 | |
| 21707 > <TG_uM> | |
| 21708 0.820000 | |
| 21709 | |
| 21710 > <RL_uM> | |
| 21711 60.000000 | |
| 21712 | |
| 21713 > <set> | |
| 21714 2 | |
| 21715 | |
| 21716 $$$$ | |
| 21717 9-12u | |
| 21718 Cerius2 12180216023D 1 1.00000 | |
| 21719 Structure written by MMmdl. | |
| 21720 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 21721 -4.8557 -0.6846 1.6430 N 0 0 0 0 0 0 | |
| 21722 -5.0328 -1.6934 0.7944 C 0 0 0 0 0 0 | |
| 21723 -4.1453 -2.0712 -0.1199 N 0 0 0 0 0 0 | |
| 21724 -3.0028 -1.3958 -0.1887 C 0 0 0 0 0 0 | |
| 21725 -2.6862 -0.3184 0.6493 C 0 0 0 0 0 0 | |
| 21726 -3.6882 -0.0215 1.5702 C 0 0 0 0 0 0 | |
| 21727 -2.1273 -1.7925 -1.1201 N 0 0 0 0 0 0 | |
| 21728 -0.9503 -1.1200 -1.2121 C 0 0 0 0 0 0 | |
| 21729 -0.6268 -0.0552 -0.3902 C 0 0 0 0 0 0 | |
| 21730 -1.4951 0.3585 0.5605 N 0 0 0 0 0 0 | |
| 21731 0.6947 0.6540 -0.5075 C 0 0 0 0 0 0 | |
| 21732 1.8099 -0.1084 0.2111 C 0 0 0 0 0 0 | |
| 21733 3.1406 0.6074 0.1027 C 0 0 0 0 0 0 | |
| 21734 3.9959 0.2921 -0.9689 C 0 0 0 0 0 0 | |
| 21735 5.2295 0.9286 -1.1231 C 0 0 0 0 0 0 | |
| 21736 5.6089 1.8984 -0.1998 C 0 0 0 0 0 0 | |
| 21737 4.7635 2.2283 0.8683 C 0 0 0 0 0 0 | |
| 21738 3.5299 1.5914 1.0282 C 0 0 0 0 0 0 | |
| 21739 -3.5591 1.0541 2.4404 N 0 0 0 0 0 0 | |
| 21740 -6.2013 -2.3848 0.8697 N 0 0 0 0 0 0 | |
| 21741 2.6402 1.8550 2.0357 O 0 0 0 0 0 0 | |
| 21742 3.0367 2.7969 3.0308 C 0 0 0 0 0 0 | |
| 21743 5.9575 0.5175 -2.2050 O 0 0 0 0 0 0 | |
| 21744 7.2383 1.1217 -2.3832 C 0 0 0 0 0 0 | |
| 21745 -0.2662 -1.4717 -1.9801 H 0 0 0 0 0 0 | |
| 21746 0.5950 1.6624 -0.0864 H 0 0 0 0 0 0 | |
| 21747 0.9406 0.7916 -1.5684 H 0 0 0 0 0 0 | |
| 21748 1.9112 -1.1187 -0.2077 H 0 0 0 0 0 0 | |
| 21749 1.5534 -0.2641 1.2670 H 0 0 0 0 0 0 | |
| 21750 3.6968 -0.4640 -1.6944 H 0 0 0 0 0 0 | |
| 21751 6.5562 2.4257 -0.2760 H 0 0 0 0 0 0 | |
| 21752 5.1063 2.9955 1.5578 H 0 0 0 0 0 0 | |
| 21753 -2.6203 1.3148 2.7287 H 0 0 0 0 0 0 | |
| 21754 -4.3064 1.1964 3.1105 H 0 0 0 0 0 0 | |
| 21755 -6.3693 -3.1618 0.2475 H 0 0 0 0 0 0 | |
| 21756 -6.8932 -2.1238 1.5571 H 0 0 0 0 0 0 | |
| 21757 2.2298 2.8603 3.7668 H 0 0 0 0 0 0 | |
| 21758 3.1718 3.7929 2.5974 H 0 0 0 0 0 0 | |
| 21759 3.9387 2.4627 3.5538 H 0 0 0 0 0 0 | |
| 21760 7.6918 0.6839 -3.2777 H 0 0 0 0 0 0 | |
| 21761 7.8959 0.9055 -1.5348 H 0 0 0 0 0 0 | |
| 21762 7.1447 2.1998 -2.5499 H 0 0 0 0 0 0 | |
| 21763 1 2 2 0 0 0 | |
| 21764 1 6 1 0 0 0 | |
| 21765 2 3 1 0 0 0 | |
| 21766 2 20 1 0 0 0 | |
| 21767 3 4 2 0 0 0 | |
| 21768 4 5 1 0 0 0 | |
| 21769 4 7 1 0 0 0 | |
| 21770 5 6 2 0 0 0 | |
| 21771 5 10 1 0 0 0 | |
| 21772 6 19 1 0 0 0 | |
| 21773 7 8 2 0 0 0 | |
| 21774 8 9 1 0 0 0 | |
| 21775 8 25 1 0 0 0 | |
| 21776 9 10 2 0 0 0 | |
| 21777 9 11 1 0 0 0 | |
| 21778 11 12 1 0 0 0 | |
| 21779 11 26 1 0 0 0 | |
| 21780 11 27 1 0 0 0 | |
| 21781 12 13 1 0 0 0 | |
| 21782 12 28 1 0 0 0 | |
| 21783 12 29 1 0 0 0 | |
| 21784 13 14 2 0 0 0 | |
| 21785 13 18 1 0 0 0 | |
| 21786 14 15 1 0 0 0 | |
| 21787 14 30 1 0 0 0 | |
| 21788 15 16 2 0 0 0 | |
| 21789 15 23 1 0 0 0 | |
| 21790 16 17 1 0 0 0 | |
| 21791 16 31 1 0 0 0 | |
| 21792 17 18 2 0 0 0 | |
| 21793 17 32 1 0 0 0 | |
| 21794 18 21 1 0 0 0 | |
| 21795 19 33 1 0 0 0 | |
| 21796 19 34 1 0 0 0 | |
| 21797 20 35 1 0 0 0 | |
| 21798 20 36 1 0 0 0 | |
| 21799 21 22 1 0 0 0 | |
| 21800 22 37 1 0 0 0 | |
| 21801 22 38 1 0 0 0 | |
| 21802 22 39 1 0 0 0 | |
| 21803 23 24 1 0 0 0 | |
| 21804 24 40 1 0 0 0 | |
| 21805 24 41 1 0 0 0 | |
| 21806 24 42 1 0 0 0 | |
| 21807 M END | |
| 21808 > <Name> | |
| 21809 9-12u | |
| 21810 | |
| 21811 > <Family> | |
| 21812 F.1 | |
| 21813 | |
| 21814 > <PC_uM> | |
| 21815 11.100000 | |
| 21816 | |
| 21817 > <TG_uM> | |
| 21818 5.400000 | |
| 21819 | |
| 21820 > <RL_uM> | |
| 21821 23.200000 | |
| 21822 | |
| 21823 > <set> | |
| 21824 2 | |
| 21825 | |
| 21826 $$$$ | |
| 21827 10-2d | |
| 21828 Cerius2 12180216023D 1 1.00000 | |
| 21829 Structure written by MMmdl. | |
| 21830 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 21831 -4.4726 -0.8473 1.6922 N 0 0 0 0 0 0 | |
| 21832 -4.5133 -2.0632 1.1538 C 0 0 0 0 0 0 | |
| 21833 -3.4446 -2.8168 0.9171 N 0 0 0 0 0 0 | |
| 21834 -2.2544 -2.3182 1.2346 C 0 0 0 0 0 0 | |
| 21835 -2.0701 -1.0536 1.8089 C 0 0 0 0 0 0 | |
| 21836 -3.2615 -0.3652 2.0236 C 0 0 0 0 0 0 | |
| 21837 -1.1930 -3.0909 0.9755 N 0 0 0 0 0 0 | |
| 21838 0.0384 -2.6040 1.2838 C 0 0 0 0 0 0 | |
| 21839 0.2330 -1.3611 1.8580 C 0 0 0 0 0 0 | |
| 21840 -0.8284 -0.5622 2.1262 N 0 0 0 0 0 0 | |
| 21841 1.6193 -0.8480 2.1430 C 0 0 0 0 0 0 | |
| 21842 3.7555 1.0334 -0.1619 C 0 0 0 0 0 0 | |
| 21843 2.9264 1.0963 -1.2910 C 0 0 0 0 0 0 | |
| 21844 3.3598 1.7537 -2.4456 C 0 0 0 0 0 0 | |
| 21845 4.6195 2.3500 -2.4800 C 0 0 0 0 0 0 | |
| 21846 5.4504 2.2911 -1.3626 C 0 0 0 0 0 0 | |
| 21847 5.0213 1.6349 -0.2066 C 0 0 0 0 0 0 | |
| 21848 -3.2519 0.9253 2.5399 N 0 0 0 0 0 0 | |
| 21849 -5.7311 -2.5676 0.8193 N 0 0 0 0 0 0 | |
| 21850 2.1121 -0.2022 0.9591 O 0 0 0 0 0 0 | |
| 21851 3.3402 0.3529 1.0971 C 0 0 0 0 0 0 | |
| 21852 4.0258 0.3105 2.1090 O 0 0 0 0 0 0 | |
| 21853 0.8741 -3.2570 1.0458 H 0 0 0 0 0 0 | |
| 21854 2.2811 -1.6745 2.4275 H 0 0 0 0 0 0 | |
| 21855 1.5731 -0.1249 2.9662 H 0 0 0 0 0 0 | |
| 21856 1.9384 0.6414 -1.2913 H 0 0 0 0 0 0 | |
| 21857 2.7121 1.8000 -3.3200 H 0 0 0 0 0 0 | |
| 21858 4.9547 2.8615 -3.3808 H 0 0 0 0 0 0 | |
| 21859 6.4343 2.7569 -1.3902 H 0 0 0 0 0 0 | |
| 21860 5.6829 1.5984 0.6572 H 0 0 0 0 0 0 | |
| 21861 -2.4904 1.1764 3.1640 H 0 0 0 0 0 0 | |
| 21862 -4.1515 1.3623 2.7071 H 0 0 0 0 0 0 | |
| 21863 -5.7994 -3.4836 0.4005 H 0 0 0 0 0 0 | |
| 21864 -6.5616 -2.0152 0.9755 H 0 0 0 0 0 0 | |
| 21865 1 2 2 0 0 0 | |
| 21866 1 6 1 0 0 0 | |
| 21867 2 3 1 0 0 0 | |
| 21868 2 19 1 0 0 0 | |
| 21869 3 4 2 0 0 0 | |
| 21870 4 5 1 0 0 0 | |
| 21871 4 7 1 0 0 0 | |
| 21872 5 6 2 0 0 0 | |
| 21873 5 10 1 0 0 0 | |
| 21874 6 18 1 0 0 0 | |
| 21875 7 8 2 0 0 0 | |
| 21876 8 9 1 0 0 0 | |
| 21877 8 23 1 0 0 0 | |
| 21878 9 10 2 0 0 0 | |
| 21879 9 11 1 0 0 0 | |
| 21880 11 20 1 0 0 0 | |
| 21881 11 24 1 0 0 0 | |
| 21882 11 25 1 0 0 0 | |
| 21883 12 13 2 0 0 0 | |
| 21884 12 17 1 0 0 0 | |
| 21885 12 21 1 0 0 0 | |
| 21886 13 14 1 0 0 0 | |
| 21887 13 26 1 0 0 0 | |
| 21888 14 15 2 0 0 0 | |
| 21889 14 27 1 0 0 0 | |
| 21890 15 16 1 0 0 0 | |
| 21891 15 28 1 0 0 0 | |
| 21892 16 17 2 0 0 0 | |
| 21893 16 29 1 0 0 0 | |
| 21894 17 30 1 0 0 0 | |
| 21895 18 31 1 0 0 0 | |
| 21896 18 32 1 0 0 0 | |
| 21897 19 33 1 0 0 0 | |
| 21898 19 34 1 0 0 0 | |
| 21899 20 21 1 0 0 0 | |
| 21900 21 22 2 0 0 0 | |
| 21901 M END | |
| 21902 > <Name> | |
| 21903 10-2d | |
| 21904 | |
| 21905 > <Family> | |
| 21906 F.1 | |
| 21907 | |
| 21908 > <PC_uM> | |
| 21909 9.800000 | |
| 21910 | |
| 21911 > <TG_uM> | |
| 21912 5.800000 | |
| 21913 | |
| 21914 > <RL_uM> | |
| 21915 7.000000 | |
| 21916 | |
| 21917 > <set> | |
| 21918 2 | |
| 21919 | |
| 21920 $$$$ | |
| 21921 9-12f | |
| 21922 Cerius2 12180216023D 1 1.00000 | |
| 21923 Structure written by MMmdl. | |
| 21924 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 21925 -4.8672 -1.0307 -0.1010 N 0 0 0 0 0 0 | |
| 21926 -4.8380 -2.3102 -0.4634 C 0 0 0 0 0 0 | |
| 21927 -3.7265 -3.0073 -0.6732 N 0 0 0 0 0 0 | |
| 21928 -2.5656 -2.3803 -0.5146 C 0 0 0 0 0 0 | |
| 21929 -2.4532 -1.0364 -0.1354 C 0 0 0 0 0 0 | |
| 21930 -3.6834 -0.4166 0.0718 C 0 0 0 0 0 0 | |
| 21931 -1.4617 -3.1029 -0.7376 N 0 0 0 0 0 0 | |
| 21932 -0.2591 -2.4877 -0.5857 C 0 0 0 0 0 0 | |
| 21933 -0.1335 -1.1613 -0.2099 C 0 0 0 0 0 0 | |
| 21934 -1.2404 -0.4138 0.0224 N 0 0 0 0 0 0 | |
| 21935 1.2209 -0.5146 -0.0752 C 0 0 0 0 0 0 | |
| 21936 1.8395 0.0800 -1.6955 S 0 0 0 0 0 0 | |
| 21937 3.5138 0.5204 -1.2545 C 0 0 0 0 0 0 | |
| 21938 4.5654 -0.0103 -2.0078 C 0 0 0 0 0 0 | |
| 21939 5.8854 0.3208 -1.7034 C 0 0 0 0 0 0 | |
| 21940 6.1569 1.1904 -0.6481 C 0 0 0 0 0 0 | |
| 21941 5.1165 1.7411 0.1044 C 0 0 0 0 0 0 | |
| 21942 3.7949 1.4084 -0.2055 C 0 0 0 0 0 0 | |
| 21943 -3.7532 0.9298 0.4098 N 0 0 0 0 0 0 | |
| 21944 -6.0273 -2.9462 -0.6346 N 0 0 0 0 0 0 | |
| 21945 5.5194 2.5861 1.1025 O 0 0 0 0 0 0 | |
| 21946 4.4946 3.1702 1.9051 C 0 0 0 0 0 0 | |
| 21947 0.6119 -3.1078 -0.7807 H 0 0 0 0 0 0 | |
| 21948 1.9305 -1.2288 0.3569 H 0 0 0 0 0 0 | |
| 21949 1.1404 0.3337 0.6123 H 0 0 0 0 0 0 | |
| 21950 4.3699 -0.6894 -2.8360 H 0 0 0 0 0 0 | |
| 21951 6.7013 -0.0978 -2.2891 H 0 0 0 0 0 0 | |
| 21952 7.1908 1.4423 -0.4169 H 0 0 0 0 0 0 | |
| 21953 2.9690 1.8416 0.3505 H 0 0 0 0 0 0 | |
| 21954 -2.9781 1.3212 0.9377 H 0 0 0 0 0 0 | |
| 21955 -4.6746 1.3137 0.5873 H 0 0 0 0 0 0 | |
| 21956 -6.0444 -3.9168 -0.9122 H 0 0 0 0 0 0 | |
| 21957 -6.8893 -2.4404 -0.4915 H 0 0 0 0 0 0 | |
| 21958 4.9786 3.8053 2.6534 H 0 0 0 0 0 0 | |
| 21959 3.9251 2.4015 2.4378 H 0 0 0 0 0 0 | |
| 21960 3.8380 3.8061 1.3016 H 0 0 0 0 0 0 | |
| 21961 1 2 2 0 0 0 | |
| 21962 1 6 1 0 0 0 | |
| 21963 2 3 1 0 0 0 | |
| 21964 2 20 1 0 0 0 | |
| 21965 3 4 2 0 0 0 | |
| 21966 4 5 1 0 0 0 | |
| 21967 4 7 1 0 0 0 | |
| 21968 5 6 2 0 0 0 | |
| 21969 5 10 1 0 0 0 | |
| 21970 6 19 1 0 0 0 | |
| 21971 7 8 2 0 0 0 | |
| 21972 8 9 1 0 0 0 | |
| 21973 8 23 1 0 0 0 | |
| 21974 9 10 2 0 0 0 | |
| 21975 9 11 1 0 0 0 | |
| 21976 11 12 1 0 0 0 | |
| 21977 11 24 1 0 0 0 | |
| 21978 11 25 1 0 0 0 | |
| 21979 12 13 1 0 0 0 | |
| 21980 13 14 2 0 0 0 | |
| 21981 13 18 1 0 0 0 | |
| 21982 14 15 1 0 0 0 | |
| 21983 14 26 1 0 0 0 | |
| 21984 15 16 2 0 0 0 | |
| 21985 15 27 1 0 0 0 | |
| 21986 16 17 1 0 0 0 | |
| 21987 16 28 1 0 0 0 | |
| 21988 17 18 2 0 0 0 | |
| 21989 17 21 1 0 0 0 | |
| 21990 18 29 1 0 0 0 | |
| 21991 19 30 1 0 0 0 | |
| 21992 19 31 1 0 0 0 | |
| 21993 20 32 1 0 0 0 | |
| 21994 20 33 1 0 0 0 | |
| 21995 21 22 1 0 0 0 | |
| 21996 22 34 1 0 0 0 | |
| 21997 22 35 1 0 0 0 | |
| 21998 22 36 1 0 0 0 | |
| 21999 M END | |
| 22000 > <Name> | |
| 22001 9-12f | |
| 22002 | |
| 22003 > <Family> | |
| 22004 F.1 | |
| 22005 | |
| 22006 > <PC_uM> | |
| 22007 9.900000 | |
| 22008 | |
| 22009 > <TG_uM> | |
| 22010 1.600000 | |
| 22011 | |
| 22012 > <RL_uM> | |
| 22013 7.700000 | |
| 22014 | |
| 22015 > <set> | |
| 22016 1 | |
| 22017 | |
| 22018 $$$$ | |
| 22019 10-9a | |
| 22020 Cerius2 12180216023D 1 1.00000 | |
| 22021 Structure written by MMmdl. | |
| 22022 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 22023 -4.0633 -2.0868 1.4501 N 0 0 0 0 0 0 | |
| 22024 -3.9804 -3.3752 1.1291 C 0 0 0 0 0 0 | |
| 22025 -2.8880 -3.9620 0.6508 N 0 0 0 0 0 0 | |
| 22026 -1.8058 -3.2092 0.4819 C 0 0 0 0 0 0 | |
| 22027 -1.7557 -1.8423 0.7838 C 0 0 0 0 0 0 | |
| 22028 -2.9550 -1.3432 1.2865 C 0 0 0 0 0 0 | |
| 22029 -0.7194 -3.8210 -0.0052 N 0 0 0 0 0 0 | |
| 22030 0.4028 -3.0753 -0.1867 C 0 0 0 0 0 0 | |
| 22031 0.4638 -1.7246 0.1047 C 0 0 0 0 0 0 | |
| 22032 -0.6229 -1.0877 0.6035 N 0 0 0 0 0 0 | |
| 22033 1.7402 -0.9466 -0.0929 C 0 0 0 0 0 0 | |
| 22034 3.9428 1.4843 -0.0003 C 0 0 0 0 0 0 | |
| 22035 4.0570 2.2016 1.1995 C 0 0 0 0 0 0 | |
| 22036 3.6214 3.5259 1.2783 C 0 0 0 0 0 0 | |
| 22037 3.0782 4.1512 0.1579 C 0 0 0 0 0 0 | |
| 22038 2.9766 3.4556 -1.0448 C 0 0 0 0 0 0 | |
| 22039 3.4120 2.1316 -1.1263 C 0 0 0 0 0 0 | |
| 22040 -3.0913 0.0069 1.5855 N 0 0 0 0 0 0 | |
| 22041 -5.0895 -4.1432 1.3004 N 0 0 0 0 0 0 | |
| 22042 2.6552 -1.3069 0.9618 O 0 0 0 0 0 0 | |
| 22043 3.9360 -0.8661 0.9885 C 0 0 0 0 0 0 | |
| 22044 4.6759 -1.2292 1.9075 O 0 0 0 0 0 0 | |
| 22045 4.4265 0.0572 -0.1062 C 0 0 0 0 0 0 | |
| 22046 1.2644 -3.6102 -0.5775 H 0 0 0 0 0 0 | |
| 22047 1.5158 0.1218 -0.0289 H 0 0 0 0 0 0 | |
| 22048 2.1612 -1.1857 -1.0746 H 0 0 0 0 0 0 | |
| 22049 4.4903 1.7392 2.0861 H 0 0 0 0 0 0 | |
| 22050 3.7100 4.0722 2.2160 H 0 0 0 0 0 0 | |
| 22051 2.7399 5.1839 0.2206 H 0 0 0 0 0 0 | |
| 22052 2.5598 3.9456 -1.9230 H 0 0 0 0 0 0 | |
| 22053 3.3302 1.6088 -2.0790 H 0 0 0 0 0 0 | |
| 22054 -2.2583 0.5098 1.8780 H 0 0 0 0 0 0 | |
| 22055 -3.9755 0.3034 1.9834 H 0 0 0 0 0 0 | |
| 22056 -5.0635 -5.1251 1.0676 H 0 0 0 0 0 0 | |
| 22057 -5.9352 -3.7272 1.6623 H 0 0 0 0 0 0 | |
| 22058 5.5237 0.0717 -0.0589 H 0 0 0 0 0 0 | |
| 22059 4.1959 -0.3861 -1.0805 H 0 0 0 0 0 0 | |
| 22060 1 2 2 0 0 0 | |
| 22061 1 6 1 0 0 0 | |
| 22062 2 3 1 0 0 0 | |
| 22063 2 19 1 0 0 0 | |
| 22064 3 4 2 0 0 0 | |
| 22065 4 5 1 0 0 0 | |
| 22066 4 7 1 0 0 0 | |
| 22067 5 6 2 0 0 0 | |
| 22068 5 10 1 0 0 0 | |
| 22069 6 18 1 0 0 0 | |
| 22070 7 8 2 0 0 0 | |
| 22071 8 9 1 0 0 0 | |
| 22072 8 24 1 0 0 0 | |
| 22073 9 10 2 0 0 0 | |
| 22074 9 11 1 0 0 0 | |
| 22075 11 20 1 0 0 0 | |
| 22076 11 25 1 0 0 0 | |
| 22077 11 26 1 0 0 0 | |
| 22078 12 13 2 0 0 0 | |
| 22079 12 17 1 0 0 0 | |
| 22080 12 23 1 0 0 0 | |
| 22081 13 14 1 0 0 0 | |
| 22082 13 27 1 0 0 0 | |
| 22083 14 15 2 0 0 0 | |
| 22084 14 28 1 0 0 0 | |
| 22085 15 16 1 0 0 0 | |
| 22086 15 29 1 0 0 0 | |
| 22087 16 17 2 0 0 0 | |
| 22088 16 30 1 0 0 0 | |
| 22089 17 31 1 0 0 0 | |
| 22090 18 32 1 0 0 0 | |
| 22091 18 33 1 0 0 0 | |
| 22092 19 34 1 0 0 0 | |
| 22093 19 35 1 0 0 0 | |
| 22094 20 21 1 0 0 0 | |
| 22095 21 22 2 0 0 0 | |
| 22096 21 23 1 0 0 0 | |
| 22097 23 36 1 0 0 0 | |
| 22098 23 37 1 0 0 0 | |
| 22099 M END | |
| 22100 > <Name> | |
| 22101 10-9a | |
| 22102 | |
| 22103 > <Family> | |
| 22104 F.1 | |
| 22105 | |
| 22106 > <PC_uM> | |
| 22107 11.200000 | |
| 22108 | |
| 22109 > <TG_uM> | |
| 22110 1.900000 | |
| 22111 | |
| 22112 > <RL_uM> | |
| 22113 2.300000 | |
| 22114 | |
| 22115 > <set> | |
| 22116 1 | |
| 22117 | |
| 22118 $$$$ | |
| 22119 10-10a | |
| 22120 Cerius2 12180216023D 1 1.00000 | |
| 22121 Structure written by MMmdl. | |
| 22122 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 22123 -3.7725 -1.5758 -1.0988 N 0 0 0 0 0 0 | |
| 22124 -3.8017 -2.8063 -0.5942 C 0 0 0 0 0 0 | |
| 22125 -2.7224 -3.5328 -0.3225 N 0 0 0 0 0 0 | |
| 22126 -1.5351 -2.9910 -0.5717 C 0 0 0 0 0 0 | |
| 22127 -1.3629 -1.7082 -1.1065 C 0 0 0 0 0 0 | |
| 22128 -2.5628 -1.0493 -1.3591 C 0 0 0 0 0 0 | |
| 22129 -0.4626 -3.7380 -0.2880 N 0 0 0 0 0 0 | |
| 22130 0.7656 -3.2014 -0.5348 C 0 0 0 0 0 0 | |
| 22131 0.9480 -1.9313 -1.0563 C 0 0 0 0 0 0 | |
| 22132 -0.1259 -1.1710 -1.3599 N 0 0 0 0 0 0 | |
| 22133 2.2405 -1.3133 -1.3597 C 0 0 0 0 0 0 | |
| 22134 3.9954 1.0610 -0.2089 C 0 0 0 0 0 0 | |
| 22135 4.1085 0.7321 1.1414 C 0 0 0 0 0 0 | |
| 22136 3.3990 1.4797 2.0807 C 0 0 0 0 0 0 | |
| 22137 2.6014 2.5497 1.6665 C 0 0 0 0 0 0 | |
| 22138 2.5177 2.8834 0.3128 C 0 0 0 0 0 0 | |
| 22139 3.2253 2.1425 -0.6324 C 0 0 0 0 0 0 | |
| 22140 -2.5690 0.2536 -1.8416 N 0 0 0 0 0 0 | |
| 22141 -5.0185 -3.3573 -0.3385 N 0 0 0 0 0 0 | |
| 22142 3.4364 -1.7158 -0.9018 C 0 0 0 0 0 0 | |
| 22143 4.6838 -1.0342 -1.2975 C 0 0 0 0 0 0 | |
| 22144 4.7188 0.3534 -1.1938 O 0 0 0 0 0 0 | |
| 22145 5.6444 -1.6737 -1.7230 O 0 0 0 0 0 0 | |
| 22146 1.6016 -3.8520 -0.2980 H 0 0 0 0 0 0 | |
| 22147 2.1717 -0.4445 -2.0119 H 0 0 0 0 0 0 | |
| 22148 4.7415 -0.0872 1.4720 H 0 0 0 0 0 0 | |
| 22149 3.4702 1.2336 3.1388 H 0 0 0 0 0 0 | |
| 22150 2.0487 3.1309 2.4033 H 0 0 0 0 0 0 | |
| 22151 1.9012 3.7231 -0.0035 H 0 0 0 0 0 0 | |
| 22152 3.1670 2.4033 -1.6861 H 0 0 0 0 0 0 | |
| 22153 -1.7867 0.5437 -2.4217 H 0 0 0 0 0 0 | |
| 22154 -3.4727 0.6679 -2.0403 H 0 0 0 0 0 0 | |
| 22155 -5.0793 -4.2886 0.0461 H 0 0 0 0 0 0 | |
| 22156 -5.8575 -2.8296 -0.5310 H 0 0 0 0 0 0 | |
| 22157 3.5789 -2.5957 -0.2869 H 0 0 0 0 0 0 | |
| 22158 1 2 2 0 0 0 | |
| 22159 1 6 1 0 0 0 | |
| 22160 2 3 1 0 0 0 | |
| 22161 2 19 1 0 0 0 | |
| 22162 3 4 2 0 0 0 | |
| 22163 4 5 1 0 0 0 | |
| 22164 4 7 1 0 0 0 | |
| 22165 5 6 2 0 0 0 | |
| 22166 5 10 1 0 0 0 | |
| 22167 6 18 1 0 0 0 | |
| 22168 7 8 2 0 0 0 | |
| 22169 8 9 1 0 0 0 | |
| 22170 8 24 1 0 0 0 | |
| 22171 9 10 2 0 0 0 | |
| 22172 9 11 1 0 0 0 | |
| 22173 11 20 2 0 0 0 | |
| 22174 11 25 1 0 0 0 | |
| 22175 12 13 2 0 0 0 | |
| 22176 12 17 1 0 0 0 | |
| 22177 12 22 1 0 0 0 | |
| 22178 13 14 1 0 0 0 | |
| 22179 13 26 1 0 0 0 | |
| 22180 14 15 2 0 0 0 | |
| 22181 14 27 1 0 0 0 | |
| 22182 15 16 1 0 0 0 | |
| 22183 15 28 1 0 0 0 | |
| 22184 16 17 2 0 0 0 | |
| 22185 16 29 1 0 0 0 | |
| 22186 17 30 1 0 0 0 | |
| 22187 18 31 1 0 0 0 | |
| 22188 18 32 1 0 0 0 | |
| 22189 19 33 1 0 0 0 | |
| 22190 19 34 1 0 0 0 | |
| 22191 20 21 1 0 0 0 | |
| 22192 20 35 1 0 0 0 | |
| 22193 21 22 1 0 0 0 | |
| 22194 21 23 2 0 0 0 | |
| 22195 M END | |
| 22196 > <Name> | |
| 22197 10-10a | |
| 22198 | |
| 22199 > <Family> | |
| 22200 F.1 | |
| 22201 | |
| 22202 > <PC_uM> | |
| 22203 2.100000 | |
| 22204 | |
| 22205 > <TG_uM> | |
| 22206 0.189000 | |
| 22207 | |
| 22208 > <RL_uM> | |
| 22209 1.290000 | |
| 22210 | |
| 22211 > <set> | |
| 22212 2 | |
| 22213 | |
| 22214 $$$$ | |
| 22215 1-79658 | |
| 22216 Cerius2 12180216023D 1 1.00000 | |
| 22217 Structure written by MMmdl. | |
| 22218 21 22 0 0 0 0 0 0 0 0999 V2000 | |
| 22219 -2.1716 -0.0399 0.9130 N 0 0 0 0 0 0 | |
| 22220 -2.0908 -1.3672 0.9524 C 0 0 0 0 0 0 | |
| 22221 -0.9843 -2.0609 0.7056 N 0 0 0 0 0 0 | |
| 22222 0.1151 -1.3810 0.3961 C 0 0 0 0 0 0 | |
| 22223 0.1686 0.0172 0.3222 C 0 0 0 0 0 0 | |
| 22224 -1.0464 0.6327 0.6131 C 0 0 0 0 0 0 | |
| 22225 1.2146 -2.1022 0.1467 N 0 0 0 0 0 0 | |
| 22226 2.3529 -1.4325 -0.1726 C 0 0 0 0 0 0 | |
| 22227 2.4159 -0.0533 -0.2474 C 0 0 0 0 0 0 | |
| 22228 1.3183 0.6954 0.0018 N 0 0 0 0 0 0 | |
| 22229 3.6919 0.6423 -0.6015 C 0 0 0 0 0 0 | |
| 22230 -1.1797 2.0138 0.5354 N 0 0 0 0 0 0 | |
| 22231 -3.2181 -2.0609 1.2647 N 0 0 0 0 0 0 | |
| 22232 3.2253 -2.0499 -0.3689 H 0 0 0 0 0 0 | |
| 22233 3.5502 1.7277 -0.6197 H 0 0 0 0 0 0 | |
| 22234 4.0336 0.3266 -1.5920 H 0 0 0 0 0 0 | |
| 22235 4.4663 0.4118 0.1367 H 0 0 0 0 0 0 | |
| 22236 -0.3552 2.5761 0.7277 H 0 0 0 0 0 0 | |
| 22237 -2.0780 2.4046 0.7970 H 0 0 0 0 0 0 | |
| 22238 -3.1947 -3.0694 1.3030 H 0 0 0 0 0 0 | |
| 22239 -4.0751 -1.5629 1.4565 H 0 0 0 0 0 0 | |
| 22240 1 2 2 0 0 0 | |
| 22241 1 6 1 0 0 0 | |
| 22242 2 3 1 0 0 0 | |
| 22243 2 13 1 0 0 0 | |
| 22244 3 4 2 0 0 0 | |
| 22245 4 5 1 0 0 0 | |
| 22246 4 7 1 0 0 0 | |
| 22247 5 6 2 0 0 0 | |
| 22248 5 10 1 0 0 0 | |
| 22249 6 12 1 0 0 0 | |
| 22250 7 8 2 0 0 0 | |
| 22251 8 9 1 0 0 0 | |
| 22252 8 14 1 0 0 0 | |
| 22253 9 10 2 0 0 0 | |
| 22254 9 11 1 0 0 0 | |
| 22255 11 15 1 0 0 0 | |
| 22256 11 16 1 0 0 0 | |
| 22257 11 17 1 0 0 0 | |
| 22258 12 18 1 0 0 0 | |
| 22259 12 19 1 0 0 0 | |
| 22260 13 20 1 0 0 0 | |
| 22261 13 21 1 0 0 0 | |
| 22262 M END | |
| 22263 > <Name> | |
| 22264 1-79658 | |
| 22265 | |
| 22266 > <Family> | |
| 22267 F.2 | |
| 22268 | |
| 22269 > <PC_uM> | |
| 22270 >20 | |
| 22271 | |
| 22272 > <TG_uM> | |
| 22273 >20 | |
| 22274 | |
| 22275 > <RL_uM> | |
| 22276 >20 | |
| 22277 | |
| 22278 > <set> | |
| 22279 2 | |
| 22280 | |
| 22281 $$$$ | |
| 22282 1-174121 | |
| 22283 Cerius2 12180216023D 1 1.00000 | |
| 22284 Structure written by MMmdl. | |
| 22285 61 64 0 0 0 0 0 0 0 0999 V2000 | |
| 22286 -6.4492 -3.6231 3.4628 N 0 0 0 0 0 0 | |
| 22287 -6.4089 -4.9490 3.3578 C 0 0 0 0 0 0 | |
| 22288 -5.3532 -5.6382 2.9357 N 0 0 0 0 0 0 | |
| 22289 -4.2640 -4.9550 2.5971 C 0 0 0 0 0 0 | |
| 22290 -4.1714 -3.5594 2.6647 C 0 0 0 0 0 0 | |
| 22291 -5.3339 -2.9500 3.1300 C 0 0 0 0 0 0 | |
| 22292 -3.2128 -5.6696 2.1768 N 0 0 0 0 0 0 | |
| 22293 -2.0850 -4.9949 1.8259 C 0 0 0 0 0 0 | |
| 22294 -1.9818 -3.6155 1.8742 C 0 0 0 0 0 0 | |
| 22295 -3.0337 -2.8780 2.3152 N 0 0 0 0 0 0 | |
| 22296 -0.6630 -2.9440 1.5218 C 0 0 0 0 0 0 | |
| 22297 -0.8344 -1.6023 0.9272 N 0 0 0 0 0 0 | |
| 22298 0.2220 -0.6982 1.1411 C 0 0 0 0 0 0 | |
| 22299 1.4987 -0.9789 0.6302 C 0 0 0 0 0 0 | |
| 22300 2.5542 -0.0946 0.8245 C 0 0 0 0 0 0 | |
| 22301 2.3468 1.0920 1.5367 C 0 0 0 0 0 0 | |
| 22302 1.0737 1.4229 2.0660 C 0 0 0 0 0 0 | |
| 22303 0.0014 0.5120 1.8613 C 0 0 0 0 0 0 | |
| 22304 -5.4272 -1.5658 3.2096 N 0 0 0 0 0 0 | |
| 22305 -7.5233 -5.6452 3.7087 N 0 0 0 0 0 0 | |
| 22306 3.5247 1.9750 1.7329 C 0 0 0 0 0 0 | |
| 22307 3.9355 2.2346 2.8593 O 0 0 0 0 0 0 | |
| 22308 4.0862 2.4562 0.5744 N 0 0 0 0 0 0 | |
| 22309 5.1801 3.4351 0.5749 C 0 0 0 0 0 0 | |
| 22310 4.6394 4.8818 0.5906 C 0 0 0 0 0 0 | |
| 22311 5.3207 5.8982 0.6652 O 0 0 0 0 0 0 | |
| 22312 3.2938 4.9746 0.4842 O 0 0 0 0 0 0 | |
| 22313 6.0796 3.1947 -0.6442 C 0 0 0 0 0 0 | |
| 22314 7.4582 3.8367 -0.5025 C 0 0 0 0 0 0 | |
| 22315 8.3598 3.4476 -1.6422 C 0 0 0 0 0 0 | |
| 22316 9.3389 2.7190 -1.5626 O 0 0 0 0 0 0 | |
| 22317 7.9859 4.0071 -2.8108 O 0 0 0 0 0 0 | |
| 22318 -1.4322 -1.5228 -0.4059 C 0 0 0 0 0 0 | |
| 22319 0.8117 2.6223 2.7740 C 0 0 0 0 0 0 | |
| 22320 -0.4548 2.9178 3.2786 C 0 0 0 0 0 0 | |
| 22321 -1.4965 2.0244 3.0878 C 0 0 0 0 0 0 | |
| 22322 -1.2692 0.8391 2.3890 C 0 0 0 0 0 0 | |
| 22323 -1.2523 -5.6148 1.5039 H 0 0 0 0 0 0 | |
| 22324 -0.0947 -3.5760 0.8279 H 0 0 0 0 0 0 | |
| 22325 -0.0930 -2.8758 2.4580 H 0 0 0 0 0 0 | |
| 22326 1.6792 -1.8943 0.0688 H 0 0 0 0 0 0 | |
| 22327 3.5380 -0.3398 0.4290 H 0 0 0 0 0 0 | |
| 22328 -4.5692 -1.0454 3.3672 H 0 0 0 0 0 0 | |
| 22329 -6.2841 -1.1826 3.5906 H 0 0 0 0 0 0 | |
| 22330 -7.5310 -6.6521 3.6409 H 0 0 0 0 0 0 | |
| 22331 -8.3414 -5.1498 4.0317 H 0 0 0 0 0 0 | |
| 22332 3.6163 2.2763 -0.3084 H 0 0 0 0 0 0 | |
| 22333 5.7426 3.2988 1.5057 H 0 0 0 0 0 0 | |
| 22334 3.0886 5.9393 0.4967 H 0 0 0 0 0 0 | |
| 22335 5.5873 3.5652 -1.5526 H 0 0 0 0 0 0 | |
| 22336 6.2134 2.1146 -0.7927 H 0 0 0 0 0 0 | |
| 22337 7.9373 3.5101 0.4277 H 0 0 0 0 0 0 | |
| 22338 7.4054 4.9294 -0.4684 H 0 0 0 0 0 0 | |
| 22339 8.6417 3.7017 -3.4833 H 0 0 0 0 0 0 | |
| 22340 -1.6724 -0.4861 -0.6677 H 0 0 0 0 0 0 | |
| 22341 -2.3674 -2.0902 -0.4486 H 0 0 0 0 0 0 | |
| 22342 -0.7545 -1.9282 -1.1655 H 0 0 0 0 0 0 | |
| 22343 1.6019 3.3533 2.9415 H 0 0 0 0 0 0 | |
| 22344 -0.6226 3.8473 3.8191 H 0 0 0 0 0 0 | |
| 22345 -2.4879 2.2454 3.4779 H 0 0 0 0 0 0 | |
| 22346 -2.1073 0.1548 2.2525 H 0 0 0 0 0 0 | |
| 22347 1 2 2 0 0 0 | |
| 22348 1 6 1 0 0 0 | |
| 22349 2 3 1 0 0 0 | |
| 22350 2 20 1 0 0 0 | |
| 22351 3 4 2 0 0 0 | |
| 22352 4 5 1 0 0 0 | |
| 22353 4 7 1 0 0 0 | |
| 22354 5 6 2 0 0 0 | |
| 22355 5 10 1 0 0 0 | |
| 22356 6 19 1 0 0 0 | |
| 22357 7 8 2 0 0 0 | |
| 22358 8 9 1 0 0 0 | |
| 22359 8 38 1 0 0 0 | |
| 22360 9 10 2 0 0 0 | |
| 22361 9 11 1 0 0 0 | |
| 22362 11 12 1 0 0 0 | |
| 22363 11 39 1 0 0 0 | |
| 22364 11 40 1 0 0 0 | |
| 22365 12 13 1 0 0 0 | |
| 22366 12 33 1 0 0 0 | |
| 22367 13 14 2 0 0 0 | |
| 22368 13 18 1 0 0 0 | |
| 22369 14 15 1 0 0 0 | |
| 22370 14 41 1 0 0 0 | |
| 22371 15 16 2 0 0 0 | |
| 22372 15 42 1 0 0 0 | |
| 22373 16 17 1 0 0 0 | |
| 22374 16 21 1 0 0 0 | |
| 22375 17 18 2 0 0 0 | |
| 22376 17 34 1 0 0 0 | |
| 22377 18 37 1 0 0 0 | |
| 22378 19 43 1 0 0 0 | |
| 22379 19 44 1 0 0 0 | |
| 22380 20 45 1 0 0 0 | |
| 22381 20 46 1 0 0 0 | |
| 22382 21 22 2 0 0 0 | |
| 22383 21 23 1 0 0 0 | |
| 22384 23 24 1 0 0 0 | |
| 22385 23 47 1 0 0 0 | |
| 22386 24 25 1 0 0 0 | |
| 22387 24 28 1 0 0 0 | |
| 22388 24 48 1 0 0 0 | |
| 22389 25 26 2 0 0 0 | |
| 22390 25 27 1 0 0 0 | |
| 22391 27 49 1 0 0 0 | |
| 22392 28 29 1 0 0 0 | |
| 22393 28 50 1 0 0 0 | |
| 22394 28 51 1 0 0 0 | |
| 22395 29 30 1 0 0 0 | |
| 22396 29 52 1 0 0 0 | |
| 22397 29 53 1 0 0 0 | |
| 22398 30 31 2 0 0 0 | |
| 22399 30 32 1 0 0 0 | |
| 22400 32 54 1 0 0 0 | |
| 22401 33 55 1 0 0 0 | |
| 22402 33 56 1 0 0 0 | |
| 22403 33 57 1 0 0 0 | |
| 22404 34 35 2 0 0 0 | |
| 22405 34 58 1 0 0 0 | |
| 22406 35 36 1 0 0 0 | |
| 22407 35 59 1 0 0 0 | |
| 22408 36 37 2 0 0 0 | |
| 22409 36 60 1 0 0 0 | |
| 22410 37 61 1 0 0 0 | |
| 22411 M END | |
| 22412 > <Name> | |
| 22413 1-174121 | |
| 22414 | |
| 22415 > <Family> | |
| 22416 F.2 | |
| 22417 | |
| 22418 > <PC_uM> | |
| 22419 0.000190 | |
| 22420 | |
| 22421 > <TG_uM> | |
| 22422 0.002280 | |
| 22423 | |
| 22424 > <RL_uM> | |
| 22425 0.002500 | |
| 22426 | |
| 22427 > <set> | |
| 22428 0 | |
| 22429 | |
| 22430 $$$$ | |
| 22431 1-232965 | |
| 22432 Cerius2 12180216023D 1 1.00000 | |
| 22433 Structure written by MMmdl. | |
| 22434 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 22435 -4.7230 -0.2906 0.1760 N 0 0 0 0 0 0 | |
| 22436 -4.8039 -1.5982 0.4064 C 0 0 0 0 0 0 | |
| 22437 -3.7650 -2.3781 0.6874 N 0 0 0 0 0 0 | |
| 22438 -2.5635 -1.8124 0.7367 C 0 0 0 0 0 0 | |
| 22439 -2.3383 -0.4473 0.5168 C 0 0 0 0 0 0 | |
| 22440 -3.5016 0.2676 0.2455 C 0 0 0 0 0 0 | |
| 22441 -1.5326 -2.6189 1.0149 N 0 0 0 0 0 0 | |
| 22442 -0.2917 -2.0657 1.0730 C 0 0 0 0 0 0 | |
| 22443 -0.0556 -0.7181 0.8618 C 0 0 0 0 0 0 | |
| 22444 -1.0872 0.1139 0.5778 N 0 0 0 0 0 0 | |
| 22445 -3.4469 1.6254 -0.0468 N 0 0 0 0 0 0 | |
| 22446 -6.0336 -2.1768 0.3472 N 0 0 0 0 0 0 | |
| 22447 1.3370 -0.1465 0.9414 C 0 0 0 0 0 0 | |
| 22448 2.3138 -0.5266 -0.5626 S 0 0 0 0 0 0 | |
| 22449 3.7112 0.5632 -0.3416 C 0 0 0 0 0 0 | |
| 22450 4.1732 1.2868 -1.4478 C 0 0 0 0 0 0 | |
| 22451 5.2653 2.1495 -1.3270 C 0 0 0 0 0 0 | |
| 22452 5.9108 2.2894 -0.1004 C 0 0 0 0 0 0 | |
| 22453 5.4704 1.5597 1.0019 C 0 0 0 0 0 0 | |
| 22454 4.3784 0.6950 0.8807 C 0 0 0 0 0 0 | |
| 22455 0.5182 -2.7537 1.2990 H 0 0 0 0 0 0 | |
| 22456 -2.7003 2.1659 0.3814 H 0 0 0 0 0 0 | |
| 22457 -4.3310 2.0984 -0.1983 H 0 0 0 0 0 0 | |
| 22458 -6.1314 -3.1670 0.5170 H 0 0 0 0 0 0 | |
| 22459 -6.8418 -1.6119 0.1310 H 0 0 0 0 0 0 | |
| 22460 1.8398 -0.5458 1.8282 H 0 0 0 0 0 0 | |
| 22461 1.2684 0.9413 1.0552 H 0 0 0 0 0 0 | |
| 22462 3.6848 1.1911 -2.4166 H 0 0 0 0 0 0 | |
| 22463 5.6119 2.7126 -2.1920 H 0 0 0 0 0 0 | |
| 22464 6.7611 2.9626 -0.0044 H 0 0 0 0 0 0 | |
| 22465 5.9790 1.6608 1.9592 H 0 0 0 0 0 0 | |
| 22466 4.0720 0.1246 1.7551 H 0 0 0 0 0 0 | |
| 22467 1 2 2 0 0 0 | |
| 22468 1 6 1 0 0 0 | |
| 22469 2 3 1 0 0 0 | |
| 22470 2 12 1 0 0 0 | |
| 22471 3 4 2 0 0 0 | |
| 22472 4 5 1 0 0 0 | |
| 22473 4 7 1 0 0 0 | |
| 22474 5 6 2 0 0 0 | |
| 22475 5 10 1 0 0 0 | |
| 22476 6 11 1 0 0 0 | |
| 22477 7 8 2 0 0 0 | |
| 22478 8 9 1 0 0 0 | |
| 22479 8 21 1 0 0 0 | |
| 22480 9 10 2 0 0 0 | |
| 22481 9 13 1 0 0 0 | |
| 22482 11 22 1 0 0 0 | |
| 22483 11 23 1 0 0 0 | |
| 22484 12 24 1 0 0 0 | |
| 22485 12 25 1 0 0 0 | |
| 22486 13 14 1 0 0 0 | |
| 22487 13 26 1 0 0 0 | |
| 22488 13 27 1 0 0 0 | |
| 22489 14 15 1 0 0 0 | |
| 22490 15 16 2 0 0 0 | |
| 22491 15 20 1 0 0 0 | |
| 22492 16 17 1 0 0 0 | |
| 22493 16 28 1 0 0 0 | |
| 22494 17 18 2 0 0 0 | |
| 22495 17 29 1 0 0 0 | |
| 22496 18 19 1 0 0 0 | |
| 22497 18 30 1 0 0 0 | |
| 22498 19 20 2 0 0 0 | |
| 22499 19 31 1 0 0 0 | |
| 22500 20 32 1 0 0 0 | |
| 22501 M END | |
| 22502 > <Name> | |
| 22503 1-232965 | |
| 22504 | |
| 22505 > <Family> | |
| 22506 F.2 | |
| 22507 | |
| 22508 > <PC_uM> | |
| 22509 9.500000 | |
| 22510 | |
| 22511 > <TG_uM> | |
| 22512 0.770000 | |
| 22513 | |
| 22514 > <RL_uM> | |
| 22515 246.000000 | |
| 22516 | |
| 22517 > <set> | |
| 22518 0 | |
| 22519 | |
| 22520 $$$$ | |
| 22521 1-235776 | |
| 22522 Cerius2 12180216023D 1 1.00000 | |
| 22523 Structure written by MMmdl. | |
| 22524 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 22525 -4.7949 -0.0197 0.2348 N 0 0 0 0 0 0 | |
| 22526 -4.8270 -1.3461 0.3299 C 0 0 0 0 0 0 | |
| 22527 -3.7687 -2.1071 0.5896 N 0 0 0 0 0 0 | |
| 22528 -2.5995 -1.5000 0.7653 C 0 0 0 0 0 0 | |
| 22529 -2.4274 -0.1110 0.6969 C 0 0 0 0 0 0 | |
| 22530 -3.6069 0.5793 0.4296 C 0 0 0 0 0 0 | |
| 22531 -1.5479 -2.2883 1.0193 N 0 0 0 0 0 0 | |
| 22532 -0.3392 -1.6929 1.2047 C 0 0 0 0 0 0 | |
| 22533 -0.1584 -0.3222 1.1535 C 0 0 0 0 0 0 | |
| 22534 -1.2097 0.4926 0.8870 N 0 0 0 0 0 0 | |
| 22535 -3.6022 1.9601 0.2757 N 0 0 0 0 0 0 | |
| 22536 -6.0243 -1.9643 0.1477 N 0 0 0 0 0 0 | |
| 22537 1.2152 0.2842 1.3442 C 0 0 0 0 0 0 | |
| 22538 1.9162 0.3863 0.0694 N 0 0 0 0 0 0 | |
| 22539 3.2225 0.8117 -0.0658 C 0 0 0 0 0 0 | |
| 22540 3.7803 0.8880 -1.3500 C 0 0 0 0 0 0 | |
| 22541 5.1093 1.2767 -1.5487 C 0 0 0 0 0 0 | |
| 22542 5.9117 1.5900 -0.4571 C 0 0 0 0 0 0 | |
| 22543 5.3832 1.5108 0.8275 C 0 0 0 0 0 0 | |
| 22544 4.0523 1.1194 1.0185 C 0 0 0 0 0 0 | |
| 22545 0.4926 -2.3656 1.3955 H 0 0 0 0 0 0 | |
| 22546 -2.8989 2.4871 0.7857 H 0 0 0 0 0 0 | |
| 22547 -4.4974 2.4100 0.1210 H 0 0 0 0 0 0 | |
| 22548 -6.0877 -2.9696 0.2115 H 0 0 0 0 0 0 | |
| 22549 -6.8469 -1.4129 -0.0487 H 0 0 0 0 0 0 | |
| 22550 1.7798 -0.3335 2.0529 H 0 0 0 0 0 0 | |
| 22551 1.1004 1.2806 1.7874 H 0 0 0 0 0 0 | |
| 22552 1.3376 0.3365 -0.7685 H 0 0 0 0 0 0 | |
| 22553 3.1760 0.6408 -2.2220 H 0 0 0 0 0 0 | |
| 22554 5.5143 1.3296 -2.5576 H 0 0 0 0 0 0 | |
| 22555 6.9466 1.8916 -0.6059 H 0 0 0 0 0 0 | |
| 22556 6.0057 1.7507 1.6880 H 0 0 0 0 0 0 | |
| 22557 3.6831 1.0674 2.0405 H 0 0 0 0 0 0 | |
| 22558 1 2 2 0 0 0 | |
| 22559 1 6 1 0 0 0 | |
| 22560 2 3 1 0 0 0 | |
| 22561 2 12 1 0 0 0 | |
| 22562 3 4 2 0 0 0 | |
| 22563 4 5 1 0 0 0 | |
| 22564 4 7 1 0 0 0 | |
| 22565 5 6 2 0 0 0 | |
| 22566 5 10 1 0 0 0 | |
| 22567 6 11 1 0 0 0 | |
| 22568 7 8 2 0 0 0 | |
| 22569 8 9 1 0 0 0 | |
| 22570 8 21 1 0 0 0 | |
| 22571 9 10 2 0 0 0 | |
| 22572 9 13 1 0 0 0 | |
| 22573 11 22 1 0 0 0 | |
| 22574 11 23 1 0 0 0 | |
| 22575 12 24 1 0 0 0 | |
| 22576 12 25 1 0 0 0 | |
| 22577 13 14 1 0 0 0 | |
| 22578 13 26 1 0 0 0 | |
| 22579 13 27 1 0 0 0 | |
| 22580 14 15 1 0 0 0 | |
| 22581 14 28 1 0 0 0 | |
| 22582 15 16 2 0 0 0 | |
| 22583 15 20 1 0 0 0 | |
| 22584 16 17 1 0 0 0 | |
| 22585 16 29 1 0 0 0 | |
| 22586 17 18 2 0 0 0 | |
| 22587 17 30 1 0 0 0 | |
| 22588 18 19 1 0 0 0 | |
| 22589 18 31 1 0 0 0 | |
| 22590 19 20 2 0 0 0 | |
| 22591 19 32 1 0 0 0 | |
| 22592 20 33 1 0 0 0 | |
| 22593 M END | |
| 22594 > <Name> | |
| 22595 1-235776 | |
| 22596 | |
| 22597 > <Family> | |
| 22598 F.2 | |
| 22599 | |
| 22600 > <PC_uM> | |
| 22601 >1.9 | |
| 22602 | |
| 22603 > <TG_uM> | |
| 22604 2.700000 | |
| 22605 | |
| 22606 > <RL_uM> | |
| 22607 >1.9 | |
| 22608 | |
| 22609 > <set> | |
| 22610 0 | |
| 22611 | |
| 22612 $$$$ | |
| 22613 1-233912 | |
| 22614 Cerius2 12180216023D 1 1.00000 | |
| 22615 Structure written by MMmdl. | |
| 22616 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 22617 -4.8867 0.0327 0.5074 N 0 0 0 0 0 0 | |
| 22618 -4.8872 -1.2920 0.3855 C 0 0 0 0 0 0 | |
| 22619 -3.7970 -2.0512 0.4253 N 0 0 0 0 0 0 | |
| 22620 -2.6272 -1.4439 0.5959 C 0 0 0 0 0 0 | |
| 22621 -2.4854 -0.0576 0.7403 C 0 0 0 0 0 0 | |
| 22622 -3.6962 0.6291 0.6949 C 0 0 0 0 0 0 | |
| 22623 -1.5436 -2.2288 0.6267 N 0 0 0 0 0 0 | |
| 22624 -0.3331 -1.6339 0.7983 C 0 0 0 0 0 0 | |
| 22625 -0.1801 -0.2668 0.9455 C 0 0 0 0 0 0 | |
| 22626 -1.2649 0.5452 0.9180 N 0 0 0 0 0 0 | |
| 22627 -3.7289 2.0163 0.7717 N 0 0 0 0 0 0 | |
| 22628 -6.0849 -1.9107 0.2061 N 0 0 0 0 0 0 | |
| 22629 1.1888 0.3408 1.1271 C 0 0 0 0 0 0 | |
| 22630 1.9253 0.1775 -0.0911 O 0 0 0 0 0 0 | |
| 22631 3.2114 0.6423 -0.1037 C 0 0 0 0 0 0 | |
| 22632 3.8985 0.4278 -1.3026 C 0 0 0 0 0 0 | |
| 22633 5.2205 0.8518 -1.4509 C 0 0 0 0 0 0 | |
| 22634 5.8647 1.4957 -0.3978 C 0 0 0 0 0 0 | |
| 22635 5.1857 1.7145 0.7995 C 0 0 0 0 0 0 | |
| 22636 3.8612 1.2896 0.9482 C 0 0 0 0 0 0 | |
| 22637 0.5232 -2.3030 0.8120 H 0 0 0 0 0 0 | |
| 22638 -2.9941 2.4745 1.3036 H 0 0 0 0 0 0 | |
| 22639 -4.6429 2.4552 0.7721 H 0 0 0 0 0 0 | |
| 22640 -6.1240 -2.9148 0.1097 H 0 0 0 0 0 0 | |
| 22641 -6.9313 -1.3615 0.1699 H 0 0 0 0 0 0 | |
| 22642 1.6924 -0.1674 1.9586 H 0 0 0 0 0 0 | |
| 22643 1.0775 1.4073 1.3571 H 0 0 0 0 0 0 | |
| 22644 3.4037 -0.0749 -2.1321 H 0 0 0 0 0 0 | |
| 22645 5.7458 0.6786 -2.3884 H 0 0 0 0 0 0 | |
| 22646 6.8954 1.8278 -0.5092 H 0 0 0 0 0 0 | |
| 22647 5.6882 2.2189 1.6234 H 0 0 0 0 0 0 | |
| 22648 3.3725 1.4841 1.8991 H 0 0 0 0 0 0 | |
| 22649 1 2 2 0 0 0 | |
| 22650 1 6 1 0 0 0 | |
| 22651 2 3 1 0 0 0 | |
| 22652 2 12 1 0 0 0 | |
| 22653 3 4 2 0 0 0 | |
| 22654 4 5 1 0 0 0 | |
| 22655 4 7 1 0 0 0 | |
| 22656 5 6 2 0 0 0 | |
| 22657 5 10 1 0 0 0 | |
| 22658 6 11 1 0 0 0 | |
| 22659 7 8 2 0 0 0 | |
| 22660 8 9 1 0 0 0 | |
| 22661 8 21 1 0 0 0 | |
| 22662 9 10 2 0 0 0 | |
| 22663 9 13 1 0 0 0 | |
| 22664 11 22 1 0 0 0 | |
| 22665 11 23 1 0 0 0 | |
| 22666 12 24 1 0 0 0 | |
| 22667 12 25 1 0 0 0 | |
| 22668 13 14 1 0 0 0 | |
| 22669 13 26 1 0 0 0 | |
| 22670 13 27 1 0 0 0 | |
| 22671 14 15 1 0 0 0 | |
| 22672 15 16 2 0 0 0 | |
| 22673 15 20 1 0 0 0 | |
| 22674 16 17 1 0 0 0 | |
| 22675 16 28 1 0 0 0 | |
| 22676 17 18 2 0 0 0 | |
| 22677 17 29 1 0 0 0 | |
| 22678 18 19 1 0 0 0 | |
| 22679 18 30 1 0 0 0 | |
| 22680 19 20 2 0 0 0 | |
| 22681 19 31 1 0 0 0 | |
| 22682 20 32 1 0 0 0 | |
| 22683 M END | |
| 22684 > <Name> | |
| 22685 1-233912 | |
| 22686 | |
| 22687 > <Family> | |
| 22688 F.2 | |
| 22689 | |
| 22690 > <PC_uM> | |
| 22691 136.000000 | |
| 22692 | |
| 22693 > <TG_uM> | |
| 22694 2.700000 | |
| 22695 | |
| 22696 > <RL_uM> | |
| 22697 13.000000 | |
| 22698 | |
| 22699 > <set> | |
| 22700 2 | |
| 22701 | |
| 22702 $$$$ | |
| 22703 1-235777 | |
| 22704 Cerius2 12180216023D 1 1.00000 | |
| 22705 Structure written by MMmdl. | |
| 22706 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 22707 -4.3435 -2.2329 0.6885 N 0 0 0 0 0 0 | |
| 22708 -4.4634 -3.5561 0.6257 C 0 0 0 0 0 0 | |
| 22709 -3.4552 -4.3927 0.4017 N 0 0 0 0 0 0 | |
| 22710 -2.2449 -3.8705 0.2320 C 0 0 0 0 0 0 | |
| 22711 -1.9797 -2.4951 0.2716 C 0 0 0 0 0 0 | |
| 22712 -3.1146 -1.7203 0.4994 C 0 0 0 0 0 0 | |
| 22713 -1.2466 -4.7352 0.0134 N 0 0 0 0 0 0 | |
| 22714 0.0036 -4.2308 -0.1632 C 0 0 0 0 0 0 | |
| 22715 0.2805 -2.8760 -0.1266 C 0 0 0 0 0 0 | |
| 22716 -0.7204 -1.9814 0.0920 N 0 0 0 0 0 0 | |
| 22717 1.7034 -2.3871 -0.3334 C 0 0 0 0 0 0 | |
| 22718 1.7765 -0.9323 -0.2345 N 0 0 0 0 0 0 | |
| 22719 2.9247 -0.1699 -0.3763 C 0 0 0 0 0 0 | |
| 22720 4.1630 -0.7828 -0.6356 C 0 0 0 0 0 0 | |
| 22721 5.3325 -0.0396 -0.7838 C 0 0 0 0 0 0 | |
| 22722 5.2922 1.3442 -0.6761 C 0 0 0 0 0 0 | |
| 22723 4.0851 2.0035 -0.4192 C 0 0 0 0 0 0 | |
| 22724 2.8835 1.2576 -0.2651 C 0 0 0 0 0 0 | |
| 22725 -3.0201 -0.3389 0.6173 N 0 0 0 0 0 0 | |
| 22726 -5.7017 -4.0888 0.8048 N 0 0 0 0 0 0 | |
| 22727 4.0725 3.4050 -0.3156 C 0 0 0 0 0 0 | |
| 22728 2.8908 4.0965 -0.0608 C 0 0 0 0 0 0 | |
| 22729 1.7054 3.3934 0.0940 C 0 0 0 0 0 0 | |
| 22730 1.7023 1.9984 -0.0065 C 0 0 0 0 0 0 | |
| 22731 0.7865 -4.9641 -0.3377 H 0 0 0 0 0 0 | |
| 22732 2.0375 -2.7103 -1.3260 H 0 0 0 0 0 0 | |
| 22733 2.3400 -2.8442 0.4329 H 0 0 0 0 0 0 | |
| 22734 0.8789 -0.4924 -0.0427 H 0 0 0 0 0 0 | |
| 22735 4.2450 -1.8639 -0.7287 H 0 0 0 0 0 0 | |
| 22736 6.2761 -0.5440 -0.9838 H 0 0 0 0 0 0 | |
| 22737 6.2184 1.9059 -0.7956 H 0 0 0 0 0 0 | |
| 22738 -2.2802 0.1255 0.0988 H 0 0 0 0 0 0 | |
| 22739 -3.8868 0.1713 0.7446 H 0 0 0 0 0 0 | |
| 22740 -5.8307 -5.0891 0.7646 H 0 0 0 0 0 0 | |
| 22741 -6.4881 -3.4797 0.9779 H 0 0 0 0 0 0 | |
| 22742 4.9937 3.9757 -0.4340 H 0 0 0 0 0 0 | |
| 22743 2.8986 5.1820 0.0163 H 0 0 0 0 0 0 | |
| 22744 0.7766 3.9252 0.2936 H 0 0 0 0 0 0 | |
| 22745 0.7458 1.4969 0.1234 H 0 0 0 0 0 0 | |
| 22746 1 2 2 0 0 0 | |
| 22747 1 6 1 0 0 0 | |
| 22748 2 3 1 0 0 0 | |
| 22749 2 20 1 0 0 0 | |
| 22750 3 4 2 0 0 0 | |
| 22751 4 5 1 0 0 0 | |
| 22752 4 7 1 0 0 0 | |
| 22753 5 6 2 0 0 0 | |
| 22754 5 10 1 0 0 0 | |
| 22755 6 19 1 0 0 0 | |
| 22756 7 8 2 0 0 0 | |
| 22757 8 9 1 0 0 0 | |
| 22758 8 25 1 0 0 0 | |
| 22759 9 10 2 0 0 0 | |
| 22760 9 11 1 0 0 0 | |
| 22761 11 12 1 0 0 0 | |
| 22762 11 26 1 0 0 0 | |
| 22763 11 27 1 0 0 0 | |
| 22764 12 13 1 0 0 0 | |
| 22765 12 28 1 0 0 0 | |
| 22766 13 14 2 0 0 0 | |
| 22767 13 18 1 0 0 0 | |
| 22768 14 15 1 0 0 0 | |
| 22769 14 29 1 0 0 0 | |
| 22770 15 16 2 0 0 0 | |
| 22771 15 30 1 0 0 0 | |
| 22772 16 17 1 0 0 0 | |
| 22773 16 31 1 0 0 0 | |
| 22774 17 18 2 0 0 0 | |
| 22775 17 21 1 0 0 0 | |
| 22776 18 24 1 0 0 0 | |
| 22777 19 32 1 0 0 0 | |
| 22778 19 33 1 0 0 0 | |
| 22779 20 34 1 0 0 0 | |
| 22780 20 35 1 0 0 0 | |
| 22781 21 22 2 0 0 0 | |
| 22782 21 36 1 0 0 0 | |
| 22783 22 23 1 0 0 0 | |
| 22784 22 37 1 0 0 0 | |
| 22785 23 24 2 0 0 0 | |
| 22786 23 38 1 0 0 0 | |
| 22787 24 39 1 0 0 0 | |
| 22788 M END | |
| 22789 > <Name> | |
| 22790 1-235777 | |
| 22791 | |
| 22792 > <Family> | |
| 22793 F.2 | |
| 22794 | |
| 22795 > <PC_uM> | |
| 22796 0.130000 | |
| 22797 | |
| 22798 > <TG_uM> | |
| 22799 0.076000 | |
| 22800 | |
| 22801 > <RL_uM> | |
| 22802 1.260000 | |
| 22803 | |
| 22804 > <set> | |
| 22805 0 | |
| 22806 | |
| 22807 $$$$ | |
| 22808 6-40 | |
| 22809 Cerius2 12180216023D 1 1.00000 | |
| 22810 Structure written by MMmdl. | |
| 22811 68 71 0 0 0 0 0 0 0 0999 V2000 | |
| 22812 -3.2606 1.6721 3.2503 N 0 0 0 0 0 0 | |
| 22813 -3.1443 0.4259 2.7996 C 0 0 0 0 0 0 | |
| 22814 -1.9874 -0.1736 2.5392 N 0 0 0 0 0 0 | |
| 22815 -0.8707 0.5194 2.7451 C 0 0 0 0 0 0 | |
| 22816 -0.8532 1.8327 3.2126 C 0 0 0 0 0 0 | |
| 22817 -2.1217 2.3611 3.4383 C 0 0 0 0 0 0 | |
| 22818 0.2835 -0.0996 2.4818 N 0 0 0 0 0 0 | |
| 22819 1.4654 0.5650 2.6640 C 0 0 0 0 0 0 | |
| 22820 1.4779 1.8854 3.1184 C 0 0 0 0 0 0 | |
| 22821 0.3110 2.5219 3.4090 N 0 0 0 0 0 0 | |
| 22822 2.9549 3.7444 2.2335 C 0 0 0 0 0 0 | |
| 22823 -2.2765 3.6445 3.9496 N 0 0 0 0 0 0 | |
| 22824 -4.2870 -0.2809 2.5918 N 0 0 0 0 0 0 | |
| 22825 2.6140 -1.6436 1.9867 C 0 0 0 0 0 0 | |
| 22826 3.7756 3.4845 1.1286 C 0 0 0 0 0 0 | |
| 22827 3.9623 4.4548 0.1393 C 0 0 0 0 0 0 | |
| 22828 3.3357 5.7030 0.2382 C 0 0 0 0 0 0 | |
| 22829 2.5067 5.9602 1.3362 C 0 0 0 0 0 0 | |
| 22830 2.3176 4.9905 2.3227 C 0 0 0 0 0 0 | |
| 22831 2.6198 -2.6292 2.9840 C 0 0 0 0 0 0 | |
| 22832 2.4963 -3.9804 2.6492 C 0 0 0 0 0 0 | |
| 22833 2.3651 -4.3718 1.3112 C 0 0 0 0 0 0 | |
| 22834 2.3456 -3.3876 0.3150 C 0 0 0 0 0 0 | |
| 22835 2.4691 -2.0361 0.6491 C 0 0 0 0 0 0 | |
| 22836 3.5326 6.7517 -0.8295 C 0 0 0 0 0 0 | |
| 22837 2.3651 6.7856 -1.8184 C 0 0 0 0 0 0 | |
| 22838 2.5694 7.8666 -2.8794 C 0 0 0 0 0 0 | |
| 22839 1.4028 7.9190 -3.8526 C 0 0 0 0 0 0 | |
| 22840 2.2178 -5.8304 0.9513 C 0 0 0 0 0 0 | |
| 22841 0.7500 -6.2612 0.9090 C 0 0 0 0 0 0 | |
| 22842 0.6166 -7.7380 0.5373 C 0 0 0 0 0 0 | |
| 22843 -0.8385 -8.1774 0.5126 C 0 0 0 0 0 0 | |
| 22844 2.7390 2.6991 3.3087 C 0 0 0 0 0 0 | |
| 22845 2.7524 -0.1779 2.3515 C 0 0 0 0 0 0 | |
| 22846 -1.5588 4.3269 3.7218 H 0 0 0 0 0 0 | |
| 22847 -3.2251 3.9868 4.0522 H 0 0 0 0 0 0 | |
| 22848 -4.2377 -1.2274 2.2449 H 0 0 0 0 0 0 | |
| 22849 -5.1812 0.1496 2.7766 H 0 0 0 0 0 0 | |
| 22850 4.2852 2.5274 1.0289 H 0 0 0 0 0 0 | |
| 22851 4.6061 4.2277 -0.7100 H 0 0 0 0 0 0 | |
| 22852 1.9995 6.9197 1.4308 H 0 0 0 0 0 0 | |
| 22853 1.6641 5.2125 3.1663 H 0 0 0 0 0 0 | |
| 22854 2.7189 -2.3506 4.0326 H 0 0 0 0 0 0 | |
| 22855 2.5013 -4.7264 3.4431 H 0 0 0 0 0 0 | |
| 22856 2.2316 -3.6669 -0.7319 H 0 0 0 0 0 0 | |
| 22857 2.4484 -1.2896 -0.1442 H 0 0 0 0 0 0 | |
| 22858 4.4715 6.5615 -1.3649 H 0 0 0 0 0 0 | |
| 22859 3.6524 7.7308 -0.3480 H 0 0 0 0 0 0 | |
| 22860 1.4257 6.9723 -1.2831 H 0 0 0 0 0 0 | |
| 22861 2.2619 5.8072 -2.3039 H 0 0 0 0 0 0 | |
| 22862 3.4942 7.6735 -3.4349 H 0 0 0 0 0 0 | |
| 22863 2.6780 8.8455 -2.3976 H 0 0 0 0 0 0 | |
| 22864 1.5655 8.7050 -4.5968 H 0 0 0 0 0 0 | |
| 22865 0.4654 8.1350 -3.3300 H 0 0 0 0 0 0 | |
| 22866 1.2899 6.9677 -4.3822 H 0 0 0 0 0 0 | |
| 22867 2.7692 -6.4415 1.6776 H 0 0 0 0 0 0 | |
| 22868 2.6952 -6.0138 -0.0198 H 0 0 0 0 0 0 | |
| 22869 0.2021 -5.6491 0.1811 H 0 0 0 0 0 0 | |
| 22870 0.2819 -6.0840 1.8856 H 0 0 0 0 0 0 | |
| 22871 1.1656 -8.3556 1.2577 H 0 0 0 0 0 0 | |
| 22872 1.0627 -7.9148 -0.4482 H 0 0 0 0 0 0 | |
| 22873 -0.9109 -9.2342 0.2374 H 0 0 0 0 0 0 | |
| 22874 -1.4118 -7.5966 -0.2168 H 0 0 0 0 0 0 | |
| 22875 -1.3031 -8.0497 1.4954 H 0 0 0 0 0 0 | |
| 22876 3.6287 2.0662 3.3872 H 0 0 0 0 0 0 | |
| 22877 2.6770 3.2029 4.2830 H 0 0 0 0 0 0 | |
| 22878 3.4173 -0.1198 3.2227 H 0 0 0 0 0 0 | |
| 22879 3.2649 0.3364 1.5295 H 0 0 0 0 0 0 | |
| 22880 1 2 2 0 0 0 | |
| 22881 1 6 1 0 0 0 | |
| 22882 2 3 1 0 0 0 | |
| 22883 2 13 1 0 0 0 | |
| 22884 3 4 2 0 0 0 | |
| 22885 4 5 1 0 0 0 | |
| 22886 4 7 1 0 0 0 | |
| 22887 5 6 2 0 0 0 | |
| 22888 5 10 1 0 0 0 | |
| 22889 6 12 1 0 0 0 | |
| 22890 7 8 2 0 0 0 | |
| 22891 8 9 1 0 0 0 | |
| 22892 8 34 1 0 0 0 | |
| 22893 9 10 2 0 0 0 | |
| 22894 9 33 1 0 0 0 | |
| 22895 11 15 2 0 0 0 | |
| 22896 11 19 1 0 0 0 | |
| 22897 11 33 1 0 0 0 | |
| 22898 12 35 1 0 0 0 | |
| 22899 12 36 1 0 0 0 | |
| 22900 13 37 1 0 0 0 | |
| 22901 13 38 1 0 0 0 | |
| 22902 14 20 2 0 0 0 | |
| 22903 14 24 1 0 0 0 | |
| 22904 14 34 1 0 0 0 | |
| 22905 15 16 1 0 0 0 | |
| 22906 15 39 1 0 0 0 | |
| 22907 16 17 2 0 0 0 | |
| 22908 16 40 1 0 0 0 | |
| 22909 17 18 1 0 0 0 | |
| 22910 17 25 1 0 0 0 | |
| 22911 18 19 2 0 0 0 | |
| 22912 18 41 1 0 0 0 | |
| 22913 19 42 1 0 0 0 | |
| 22914 20 21 1 0 0 0 | |
| 22915 20 43 1 0 0 0 | |
| 22916 21 22 2 0 0 0 | |
| 22917 21 44 1 0 0 0 | |
| 22918 22 23 1 0 0 0 | |
| 22919 22 29 1 0 0 0 | |
| 22920 23 24 2 0 0 0 | |
| 22921 23 45 1 0 0 0 | |
| 22922 24 46 1 0 0 0 | |
| 22923 25 26 1 0 0 0 | |
| 22924 25 47 1 0 0 0 | |
| 22925 25 48 1 0 0 0 | |
| 22926 26 27 1 0 0 0 | |
| 22927 26 49 1 0 0 0 | |
| 22928 26 50 1 0 0 0 | |
| 22929 27 28 1 0 0 0 | |
| 22930 27 51 1 0 0 0 | |
| 22931 27 52 1 0 0 0 | |
| 22932 28 53 1 0 0 0 | |
| 22933 28 54 1 0 0 0 | |
| 22934 28 55 1 0 0 0 | |
| 22935 29 30 1 0 0 0 | |
| 22936 29 56 1 0 0 0 | |
| 22937 29 57 1 0 0 0 | |
| 22938 30 31 1 0 0 0 | |
| 22939 30 58 1 0 0 0 | |
| 22940 30 59 1 0 0 0 | |
| 22941 31 32 1 0 0 0 | |
| 22942 31 60 1 0 0 0 | |
| 22943 31 61 1 0 0 0 | |
| 22944 32 62 1 0 0 0 | |
| 22945 32 63 1 0 0 0 | |
| 22946 32 64 1 0 0 0 | |
| 22947 33 65 1 0 0 0 | |
| 22948 33 66 1 0 0 0 | |
| 22949 34 67 1 0 0 0 | |
| 22950 34 68 1 0 0 0 | |
| 22951 M END | |
| 22952 > <Name> | |
| 22953 6-40 | |
| 22954 | |
| 22955 > <Family> | |
| 22956 F.2 | |
| 22957 | |
| 22958 > <PC_uM> | |
| 22959 3.900000 | |
| 22960 | |
| 22961 > <TG_uM> | |
| 22962 14.000000 | |
| 22963 | |
| 22964 > <RL_uM> | |
| 22965 44.000000 | |
| 22966 | |
| 22967 > <set> | |
| 22968 0 | |
| 22969 | |
| 22970 $$$$ | |
| 22971 6-41 | |
| 22972 Cerius2 12180216023D 1 1.00000 | |
| 22973 Structure written by MMmdl. | |
| 22974 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 22975 -4.3246 -2.1474 1.2640 N 0 0 0 0 0 0 | |
| 22976 -3.7532 -3.3476 1.2154 C 0 0 0 0 0 0 | |
| 22977 -2.4582 -3.5713 1.4131 N 0 0 0 0 0 0 | |
| 22978 -1.6839 -2.5238 1.6784 C 0 0 0 0 0 0 | |
| 22979 -2.1537 -1.2129 1.7535 C 0 0 0 0 0 0 | |
| 22980 -3.5218 -1.0993 1.5184 C 0 0 0 0 0 0 | |
| 22981 -0.3864 -2.7708 1.8812 N 0 0 0 0 0 0 | |
| 22982 0.4614 -1.7307 2.1552 C 0 0 0 0 0 0 | |
| 22983 -0.0084 -0.4197 2.2247 C 0 0 0 0 0 0 | |
| 22984 -1.3280 -0.1558 2.0250 N 0 0 0 0 0 0 | |
| 22985 1.6475 1.3338 1.3380 C 0 0 0 0 0 0 | |
| 22986 -4.1578 0.1329 1.6089 N 0 0 0 0 0 0 | |
| 22987 -4.5485 -4.4177 0.9478 N 0 0 0 0 0 0 | |
| 22988 2.8398 -1.9088 1.1948 C 0 0 0 0 0 0 | |
| 22989 1.0943 1.4191 0.0523 C 0 0 0 0 0 0 | |
| 22990 1.8318 1.9503 -1.0068 C 0 0 0 0 0 0 | |
| 22991 3.1246 2.4267 -0.7915 C 0 0 0 0 0 0 | |
| 22992 3.6896 2.3920 0.4904 C 0 0 0 0 0 0 | |
| 22993 2.9418 1.8421 1.5461 C 0 0 0 0 0 0 | |
| 22994 2.4476 -2.1889 -0.1251 C 0 0 0 0 0 0 | |
| 22995 3.3339 -2.0100 -1.2022 C 0 0 0 0 0 0 | |
| 22996 4.6328 -1.5523 -0.9423 C 0 0 0 0 0 0 | |
| 22997 5.0447 -1.3024 0.3659 C 0 0 0 0 0 0 | |
| 22998 4.1574 -1.4861 1.4265 C 0 0 0 0 0 0 | |
| 22999 5.0888 2.9002 0.7270 C 0 0 0 0 0 0 | |
| 23000 6.0365 1.9220 0.6153 F 0 0 0 0 0 0 | |
| 23001 5.4724 3.8802 -0.1473 F 0 0 0 0 0 0 | |
| 23002 5.2689 3.4417 1.9704 F 0 0 0 0 0 0 | |
| 23003 2.8790 -2.2693 -2.6157 C 0 0 0 0 0 0 | |
| 23004 2.2537 -1.1915 -3.1773 F 0 0 0 0 0 0 | |
| 23005 1.9883 -3.3024 -2.7201 F 0 0 0 0 0 0 | |
| 23006 3.8967 -2.5878 -3.4724 F 0 0 0 0 0 0 | |
| 23007 0.8664 0.7796 2.5138 C 0 0 0 0 0 0 | |
| 23008 1.9088 -2.1158 2.3730 C 0 0 0 0 0 0 | |
| 23009 -3.6108 0.9603 1.3886 H 0 0 0 0 0 0 | |
| 23010 -5.1470 0.1578 1.3882 H 0 0 0 0 0 0 | |
| 23011 -4.1488 -5.3435 0.9020 H 0 0 0 0 0 0 | |
| 23012 -5.5366 -4.2809 0.7928 H 0 0 0 0 0 0 | |
| 23013 0.0812 1.0698 -0.1427 H 0 0 0 0 0 0 | |
| 23014 1.3952 1.9954 -2.0032 H 0 0 0 0 0 0 | |
| 23015 3.6879 2.8340 -1.6305 H 0 0 0 0 0 0 | |
| 23016 3.3815 1.8044 2.5440 H 0 0 0 0 0 0 | |
| 23017 1.4390 -2.5502 -0.3288 H 0 0 0 0 0 0 | |
| 23018 5.3350 -1.3936 -1.7602 H 0 0 0 0 0 0 | |
| 23019 6.0589 -0.9579 0.5603 H 0 0 0 0 0 0 | |
| 23020 4.5022 -1.2853 2.4405 H 0 0 0 0 0 0 | |
| 23021 1.5427 0.5327 3.3407 H 0 0 0 0 0 0 | |
| 23022 0.2314 1.5926 2.8916 H 0 0 0 0 0 0 | |
| 23023 1.9517 -3.1817 2.6351 H 0 0 0 0 0 0 | |
| 23024 2.2846 -1.5860 3.2565 H 0 0 0 0 0 0 | |
| 23025 1 2 2 0 0 0 | |
| 23026 1 6 1 0 0 0 | |
| 23027 2 3 1 0 0 0 | |
| 23028 2 13 1 0 0 0 | |
| 23029 3 4 2 0 0 0 | |
| 23030 4 5 1 0 0 0 | |
| 23031 4 7 1 0 0 0 | |
| 23032 5 6 2 0 0 0 | |
| 23033 5 10 1 0 0 0 | |
| 23034 6 12 1 0 0 0 | |
| 23035 7 8 2 0 0 0 | |
| 23036 8 9 1 0 0 0 | |
| 23037 8 34 1 0 0 0 | |
| 23038 9 10 2 0 0 0 | |
| 23039 9 33 1 0 0 0 | |
| 23040 11 15 2 0 0 0 | |
| 23041 11 19 1 0 0 0 | |
| 23042 11 33 1 0 0 0 | |
| 23043 12 35 1 0 0 0 | |
| 23044 12 36 1 0 0 0 | |
| 23045 13 37 1 0 0 0 | |
| 23046 13 38 1 0 0 0 | |
| 23047 14 20 2 0 0 0 | |
| 23048 14 24 1 0 0 0 | |
| 23049 14 34 1 0 0 0 | |
| 23050 15 16 1 0 0 0 | |
| 23051 15 39 1 0 0 0 | |
| 23052 16 17 2 0 0 0 | |
| 23053 16 40 1 0 0 0 | |
| 23054 17 18 1 0 0 0 | |
| 23055 17 41 1 0 0 0 | |
| 23056 18 19 2 0 0 0 | |
| 23057 18 25 1 0 0 0 | |
| 23058 19 42 1 0 0 0 | |
| 23059 20 21 1 0 0 0 | |
| 23060 20 43 1 0 0 0 | |
| 23061 21 22 2 0 0 0 | |
| 23062 21 29 1 0 0 0 | |
| 23063 22 23 1 0 0 0 | |
| 23064 22 44 1 0 0 0 | |
| 23065 23 24 2 0 0 0 | |
| 23066 23 45 1 0 0 0 | |
| 23067 24 46 1 0 0 0 | |
| 23068 25 26 1 0 0 0 | |
| 23069 25 27 1 0 0 0 | |
| 23070 25 28 1 0 0 0 | |
| 23071 29 30 1 0 0 0 | |
| 23072 29 31 1 0 0 0 | |
| 23073 29 32 1 0 0 0 | |
| 23074 33 47 1 0 0 0 | |
| 23075 33 48 1 0 0 0 | |
| 23076 34 49 1 0 0 0 | |
| 23077 34 50 1 0 0 0 | |
| 23078 M END | |
| 23079 > <Name> | |
| 23080 6-41 | |
| 23081 | |
| 23082 > <Family> | |
| 23083 F.2 | |
| 23084 | |
| 23085 > <PC_uM> | |
| 23086 26.000000 | |
| 23087 | |
| 23088 > <TG_uM> | |
| 23089 39.000000 | |
| 23090 | |
| 23091 > <RL_uM> | |
| 23092 64.000000 | |
| 23093 | |
| 23094 > <set> | |
| 23095 1 | |
| 23096 | |
| 23097 $$$$ | |
| 23098 6-42 | |
| 23099 Cerius2 12180216023D 1 1.00000 | |
| 23100 Structure written by MMmdl. | |
| 23101 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 23102 -3.4190 1.0778 1.1607 N 0 0 0 0 0 0 | |
| 23103 -3.2101 -0.1294 0.6449 C 0 0 0 0 0 0 | |
| 23104 -2.0089 -0.6525 0.4235 N 0 0 0 0 0 0 | |
| 23105 -0.9465 0.0845 0.7327 C 0 0 0 0 0 0 | |
| 23106 -1.0235 1.3644 1.2799 C 0 0 0 0 0 0 | |
| 23107 -2.3316 1.8057 1.4715 C 0 0 0 0 0 0 | |
| 23108 0.2505 -0.4540 0.4873 N 0 0 0 0 0 0 | |
| 23109 1.3822 0.2552 0.7776 C 0 0 0 0 0 0 | |
| 23110 1.3012 1.5393 1.3193 C 0 0 0 0 0 0 | |
| 23111 0.0895 2.1004 1.5819 N 0 0 0 0 0 0 | |
| 23112 3.0708 3.1216 0.4107 C 0 0 0 0 0 0 | |
| 23113 -2.5825 3.0814 2.0051 N 0 0 0 0 0 0 | |
| 23114 -4.2978 -0.8769 0.3168 N 0 0 0 0 0 0 | |
| 23115 2.6789 -1.8681 0.1292 C 0 0 0 0 0 0 | |
| 23116 4.3401 2.8001 -0.0935 C 0 0 0 0 0 0 | |
| 23117 4.8465 3.4619 -1.2155 C 0 0 0 0 0 0 | |
| 23118 4.0950 4.4599 -1.8319 C 0 0 0 0 0 0 | |
| 23119 2.8396 4.8018 -1.3345 C 0 0 0 0 0 0 | |
| 23120 2.3281 4.1329 -0.2194 C 0 0 0 0 0 0 | |
| 23121 2.6886 -2.8104 1.1697 C 0 0 0 0 0 0 | |
| 23122 2.6423 -4.1779 0.8873 C 0 0 0 0 0 0 | |
| 23123 2.5841 -4.6102 -0.4357 C 0 0 0 0 0 0 | |
| 23124 2.5673 -3.6866 -1.4791 C 0 0 0 0 0 0 | |
| 23125 2.6134 -2.3187 -1.1979 C 0 0 0 0 0 0 | |
| 23126 2.5340 -6.2951 -0.7837 Cl 0 0 0 0 0 0 | |
| 23127 4.7200 5.2727 -3.2159 Cl 0 0 0 0 0 0 | |
| 23128 2.5109 2.3984 1.6183 C 0 0 0 0 0 0 | |
| 23129 2.7168 -0.3831 0.4376 C 0 0 0 0 0 0 | |
| 23130 -2.2093 3.8239 1.4126 H 0 0 0 0 0 0 | |
| 23131 -2.1674 3.1994 2.9301 H 0 0 0 0 0 0 | |
| 23132 -4.1762 -1.7864 -0.1025 H 0 0 0 0 0 0 | |
| 23133 -5.2219 -0.4922 0.4426 H 0 0 0 0 0 0 | |
| 23134 4.9468 2.0272 0.3767 H 0 0 0 0 0 0 | |
| 23135 5.8265 3.1903 -1.6011 H 0 0 0 0 0 0 | |
| 23136 2.2504 5.5834 -1.8094 H 0 0 0 0 0 0 | |
| 23137 1.3418 4.4073 0.1534 H 0 0 0 0 0 0 | |
| 23138 2.7300 -2.4844 2.2086 H 0 0 0 0 0 0 | |
| 23139 2.6491 -4.8951 1.7050 H 0 0 0 0 0 0 | |
| 23140 2.5150 -4.0197 -2.5126 H 0 0 0 0 0 0 | |
| 23141 2.5944 -1.6065 -2.0223 H 0 0 0 0 0 0 | |
| 23142 3.2880 1.8011 2.1091 H 0 0 0 0 0 0 | |
| 23143 2.2340 3.1569 2.3643 H 0 0 0 0 0 0 | |
| 23144 3.4183 -0.2448 1.2693 H 0 0 0 0 0 0 | |
| 23145 3.1395 0.1439 -0.4264 H 0 0 0 0 0 0 | |
| 23146 1 2 2 0 0 0 | |
| 23147 1 6 1 0 0 0 | |
| 23148 2 3 1 0 0 0 | |
| 23149 2 13 1 0 0 0 | |
| 23150 3 4 2 0 0 0 | |
| 23151 4 5 1 0 0 0 | |
| 23152 4 7 1 0 0 0 | |
| 23153 5 6 2 0 0 0 | |
| 23154 5 10 1 0 0 0 | |
| 23155 6 12 1 0 0 0 | |
| 23156 7 8 2 0 0 0 | |
| 23157 8 9 1 0 0 0 | |
| 23158 8 28 1 0 0 0 | |
| 23159 9 10 2 0 0 0 | |
| 23160 9 27 1 0 0 0 | |
| 23161 11 15 2 0 0 0 | |
| 23162 11 19 1 0 0 0 | |
| 23163 11 27 1 0 0 0 | |
| 23164 12 29 1 0 0 0 | |
| 23165 12 30 1 0 0 0 | |
| 23166 13 31 1 0 0 0 | |
| 23167 13 32 1 0 0 0 | |
| 23168 14 20 2 0 0 0 | |
| 23169 14 24 1 0 0 0 | |
| 23170 14 28 1 0 0 0 | |
| 23171 15 16 1 0 0 0 | |
| 23172 15 33 1 0 0 0 | |
| 23173 16 17 2 0 0 0 | |
| 23174 16 34 1 0 0 0 | |
| 23175 17 18 1 0 0 0 | |
| 23176 17 26 1 0 0 0 | |
| 23177 18 19 2 0 0 0 | |
| 23178 18 35 1 0 0 0 | |
| 23179 19 36 1 0 0 0 | |
| 23180 20 21 1 0 0 0 | |
| 23181 20 37 1 0 0 0 | |
| 23182 21 22 2 0 0 0 | |
| 23183 21 38 1 0 0 0 | |
| 23184 22 23 1 0 0 0 | |
| 23185 22 25 1 0 0 0 | |
| 23186 23 24 2 0 0 0 | |
| 23187 23 39 1 0 0 0 | |
| 23188 24 40 1 0 0 0 | |
| 23189 27 41 1 0 0 0 | |
| 23190 27 42 1 0 0 0 | |
| 23191 28 43 1 0 0 0 | |
| 23192 28 44 1 0 0 0 | |
| 23193 M END | |
| 23194 > <Name> | |
| 23195 6-42 | |
| 23196 | |
| 23197 > <Family> | |
| 23198 F.2 | |
| 23199 | |
| 23200 > <PC_uM> | |
| 23201 5.900000 | |
| 23202 | |
| 23203 > <TG_uM> | |
| 23204 2.500000 | |
| 23205 | |
| 23206 > <RL_uM> | |
| 23207 8.300000 | |
| 23208 | |
| 23209 > <set> | |
| 23210 0 | |
| 23211 | |
| 23212 $$$$ | |
| 23213 6-43 | |
| 23214 Cerius2 12180216023D 1 1.00000 | |
| 23215 Structure written by MMmdl. | |
| 23216 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 23217 -4.1899 -1.7818 1.0402 N 0 0 0 0 0 0 | |
| 23218 -3.7196 -3.0035 0.8047 C 0 0 0 0 0 0 | |
| 23219 -2.4341 -3.3363 0.8584 N 0 0 0 0 0 0 | |
| 23220 -1.5618 -2.3831 1.1707 C 0 0 0 0 0 0 | |
| 23221 -1.9207 -1.0624 1.4383 C 0 0 0 0 0 0 | |
| 23222 -3.2903 -0.8287 1.3400 C 0 0 0 0 0 0 | |
| 23223 -0.2750 -2.7393 1.2261 N 0 0 0 0 0 0 | |
| 23224 0.6698 -1.8001 1.5416 C 0 0 0 0 0 0 | |
| 23225 0.3103 -0.4783 1.8046 C 0 0 0 0 0 0 | |
| 23226 -0.9966 -0.1041 1.7554 N 0 0 0 0 0 0 | |
| 23227 1.9944 1.2515 0.9481 C 0 0 0 0 0 0 | |
| 23228 -3.8190 0.4239 1.6265 N 0 0 0 0 0 0 | |
| 23229 -4.6151 -3.9774 0.4906 N 0 0 0 0 0 0 | |
| 23230 2.9731 -1.9664 0.3968 C 0 0 0 0 0 0 | |
| 23231 1.2963 1.5992 -0.2176 C 0 0 0 0 0 0 | |
| 23232 1.9634 2.1692 -1.3056 C 0 0 0 0 0 0 | |
| 23233 3.3353 2.4187 -1.2381 C 0 0 0 0 0 0 | |
| 23234 4.0375 2.1133 -0.0689 C 0 0 0 0 0 0 | |
| 23235 3.3666 1.5429 1.0196 C 0 0 0 0 0 0 | |
| 23236 2.4676 -1.8640 -0.9094 C 0 0 0 0 0 0 | |
| 23237 3.3088 -1.5347 -1.9798 C 0 0 0 0 0 0 | |
| 23238 4.6751 -1.3367 -1.7599 C 0 0 0 0 0 0 | |
| 23239 5.1957 -1.4811 -0.4731 C 0 0 0 0 0 0 | |
| 23240 4.3523 -1.7978 0.5951 C 0 0 0 0 0 0 | |
| 23241 5.7667 -0.9120 -3.0306 Cl 0 0 0 0 0 0 | |
| 23242 4.1020 3.1033 -2.6275 Cl 0 0 0 0 0 0 | |
| 23243 5.7347 2.4038 0.0921 Cl 0 0 0 0 0 0 | |
| 23244 2.5943 -1.3785 -3.5471 Cl 0 0 0 0 0 0 | |
| 23245 1.2971 0.6197 2.1372 C 0 0 0 0 0 0 | |
| 23246 2.0952 -2.3076 1.5845 C 0 0 0 0 0 0 | |
| 23247 -3.2289 1.2330 1.4545 H 0 0 0 0 0 0 | |
| 23248 -4.8178 0.5424 1.4993 H 0 0 0 0 0 0 | |
| 23249 -4.2943 -4.9169 0.3077 H 0 0 0 0 0 0 | |
| 23250 -5.5990 -3.7563 0.4437 H 0 0 0 0 0 0 | |
| 23251 0.2242 1.4230 -0.2977 H 0 0 0 0 0 0 | |
| 23252 1.4013 2.4127 -2.2047 H 0 0 0 0 0 0 | |
| 23253 3.9232 1.3056 1.9251 H 0 0 0 0 0 0 | |
| 23254 1.4086 -2.0267 -1.1010 H 0 0 0 0 0 0 | |
| 23255 6.2581 -1.3390 -0.2873 H 0 0 0 0 0 0 | |
| 23256 4.7828 -1.8987 1.5913 H 0 0 0 0 0 0 | |
| 23257 2.0307 0.2328 2.8542 H 0 0 0 0 0 0 | |
| 23258 0.7671 1.4215 2.6687 H 0 0 0 0 0 0 | |
| 23259 2.0746 -3.4029 1.6658 H 0 0 0 0 0 0 | |
| 23260 2.5593 -1.9529 2.5129 H 0 0 0 0 0 0 | |
| 23261 1 2 2 0 0 0 | |
| 23262 1 6 1 0 0 0 | |
| 23263 2 3 1 0 0 0 | |
| 23264 2 13 1 0 0 0 | |
| 23265 3 4 2 0 0 0 | |
| 23266 4 5 1 0 0 0 | |
| 23267 4 7 1 0 0 0 | |
| 23268 5 6 2 0 0 0 | |
| 23269 5 10 1 0 0 0 | |
| 23270 6 12 1 0 0 0 | |
| 23271 7 8 2 0 0 0 | |
| 23272 8 9 1 0 0 0 | |
| 23273 8 30 1 0 0 0 | |
| 23274 9 10 2 0 0 0 | |
| 23275 9 29 1 0 0 0 | |
| 23276 11 15 2 0 0 0 | |
| 23277 11 19 1 0 0 0 | |
| 23278 11 29 1 0 0 0 | |
| 23279 12 31 1 0 0 0 | |
| 23280 12 32 1 0 0 0 | |
| 23281 13 33 1 0 0 0 | |
| 23282 13 34 1 0 0 0 | |
| 23283 14 20 2 0 0 0 | |
| 23284 14 24 1 0 0 0 | |
| 23285 14 30 1 0 0 0 | |
| 23286 15 16 1 0 0 0 | |
| 23287 15 35 1 0 0 0 | |
| 23288 16 17 2 0 0 0 | |
| 23289 16 36 1 0 0 0 | |
| 23290 17 18 1 0 0 0 | |
| 23291 17 26 1 0 0 0 | |
| 23292 18 19 2 0 0 0 | |
| 23293 18 27 1 0 0 0 | |
| 23294 19 37 1 0 0 0 | |
| 23295 20 21 1 0 0 0 | |
| 23296 20 38 1 0 0 0 | |
| 23297 21 22 2 0 0 0 | |
| 23298 21 28 1 0 0 0 | |
| 23299 22 23 1 0 0 0 | |
| 23300 22 25 1 0 0 0 | |
| 23301 23 24 2 0 0 0 | |
| 23302 23 39 1 0 0 0 | |
| 23303 24 40 1 0 0 0 | |
| 23304 29 41 1 0 0 0 | |
| 23305 29 42 1 0 0 0 | |
| 23306 30 43 1 0 0 0 | |
| 23307 30 44 1 0 0 0 | |
| 23308 M END | |
| 23309 > <Name> | |
| 23310 6-43 | |
| 23311 | |
| 23312 > <Family> | |
| 23313 F.2 | |
| 23314 | |
| 23315 > <PC_uM> | |
| 23316 4.400000 | |
| 23317 | |
| 23318 > <TG_uM> | |
| 23319 >28 | |
| 23320 | |
| 23321 > <RL_uM> | |
| 23322 18.000000 | |
| 23323 | |
| 23324 > <set> | |
| 23325 1 | |
| 23326 | |
| 23327 $$$$ | |
| 23328 6-44 | |
| 23329 Cerius2 12180216023D 1 1.00000 | |
| 23330 Structure written by MMmdl. | |
| 23331 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 23332 -4.5855 0.4605 -0.4630 N 0 0 0 0 0 0 | |
| 23333 -4.3492 -0.8321 -0.6701 C 0 0 0 0 0 0 | |
| 23334 -3.1479 -1.3966 -0.6040 N 0 0 0 0 0 0 | |
| 23335 -2.1135 -0.6149 -0.3097 C 0 0 0 0 0 0 | |
| 23336 -2.2224 0.7561 -0.0714 C 0 0 0 0 0 0 | |
| 23337 -3.5250 1.2369 -0.1797 C 0 0 0 0 0 0 | |
| 23338 -0.9134 -1.2020 -0.2465 N 0 0 0 0 0 0 | |
| 23339 0.1850 -0.4484 0.0445 C 0 0 0 0 0 0 | |
| 23340 0.0699 0.9201 0.2928 C 0 0 0 0 0 0 | |
| 23341 -1.1373 1.5344 0.2283 N 0 0 0 0 0 0 | |
| 23342 -3.8129 2.5716 0.0773 N 0 0 0 0 0 0 | |
| 23343 -5.4100 -1.6291 -0.9682 N 0 0 0 0 0 0 | |
| 23344 3.0464 3.2777 -0.3446 C 0 0 0 0 0 0 | |
| 23345 2.8253 -3.3468 -0.3767 C 0 0 0 0 0 0 | |
| 23346 2.9062 4.6265 0.0087 C 0 0 0 0 0 0 | |
| 23347 4.0296 5.3977 0.3118 C 0 0 0 0 0 0 | |
| 23348 5.3006 4.8273 0.2688 C 0 0 0 0 0 0 | |
| 23349 5.4497 3.4849 -0.0757 C 0 0 0 0 0 0 | |
| 23350 4.3280 2.7115 -0.3787 C 0 0 0 0 0 0 | |
| 23351 3.9802 -2.8785 0.2642 C 0 0 0 0 0 0 | |
| 23352 5.1722 -3.6070 0.2083 C 0 0 0 0 0 0 | |
| 23353 5.2246 -4.8163 -0.4809 C 0 0 0 0 0 0 | |
| 23354 4.0837 -5.3013 -1.1133 C 0 0 0 0 0 0 | |
| 23355 2.8933 -4.5737 -1.0587 C 0 0 0 0 0 0 | |
| 23356 1.2454 1.8066 0.6130 C 0 0 0 0 0 0 | |
| 23357 1.8315 2.4362 -0.6528 C 0 0 0 0 0 0 | |
| 23358 1.5218 -1.1567 0.1188 C 0 0 0 0 0 0 | |
| 23359 1.4931 -2.6224 -0.3406 C 0 0 0 0 0 0 | |
| 23360 -3.0824 3.2536 -0.1064 H 0 0 0 0 0 0 | |
| 23361 -4.7723 2.8706 -0.0574 H 0 0 0 0 0 0 | |
| 23362 -5.2689 -2.6151 -1.1312 H 0 0 0 0 0 0 | |
| 23363 -6.3351 -1.2292 -1.0258 H 0 0 0 0 0 0 | |
| 23364 1.9190 5.0857 0.0509 H 0 0 0 0 0 0 | |
| 23365 3.9123 6.4454 0.5837 H 0 0 0 0 0 0 | |
| 23366 6.1760 5.4294 0.5059 H 0 0 0 0 0 0 | |
| 23367 6.4421 3.0384 -0.1069 H 0 0 0 0 0 0 | |
| 23368 4.4616 1.6627 -0.6418 H 0 0 0 0 0 0 | |
| 23369 3.9811 -1.9432 0.8202 H 0 0 0 0 0 0 | |
| 23370 6.0623 -3.2285 0.7084 H 0 0 0 0 0 0 | |
| 23371 6.1539 -5.3817 -0.5217 H 0 0 0 0 0 0 | |
| 23372 4.1177 -6.2488 -1.6484 H 0 0 0 0 0 0 | |
| 23373 2.0089 -4.9733 -1.5557 H 0 0 0 0 0 0 | |
| 23374 2.0092 1.2516 1.1697 H 0 0 0 0 0 0 | |
| 23375 0.9079 2.5979 1.2960 H 0 0 0 0 0 0 | |
| 23376 2.1043 1.6627 -1.3821 H 0 0 0 0 0 0 | |
| 23377 1.0774 3.0568 -1.1550 H 0 0 0 0 0 0 | |
| 23378 1.8644 -1.1106 1.1597 H 0 0 0 0 0 0 | |
| 23379 2.2420 -0.6099 -0.5017 H 0 0 0 0 0 0 | |
| 23380 0.8241 -3.1945 0.3157 H 0 0 0 0 0 0 | |
| 23381 1.0665 -2.6606 -1.3522 H 0 0 0 0 0 0 | |
| 23382 1 2 2 0 0 0 | |
| 23383 1 6 1 0 0 0 | |
| 23384 2 3 1 0 0 0 | |
| 23385 2 12 1 0 0 0 | |
| 23386 3 4 2 0 0 0 | |
| 23387 4 5 1 0 0 0 | |
| 23388 4 7 1 0 0 0 | |
| 23389 5 6 2 0 0 0 | |
| 23390 5 10 1 0 0 0 | |
| 23391 6 11 1 0 0 0 | |
| 23392 7 8 2 0 0 0 | |
| 23393 8 9 1 0 0 0 | |
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| 23395 9 10 2 0 0 0 | |
| 23396 9 25 1 0 0 0 | |
| 23397 11 29 1 0 0 0 | |
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| 23399 12 31 1 0 0 0 | |
| 23400 12 32 1 0 0 0 | |
| 23401 13 15 2 0 0 0 | |
| 23402 13 19 1 0 0 0 | |
| 23403 13 26 1 0 0 0 | |
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| 23405 14 24 1 0 0 0 | |
| 23406 14 28 1 0 0 0 | |
| 23407 15 16 1 0 0 0 | |
| 23408 15 33 1 0 0 0 | |
| 23409 16 17 2 0 0 0 | |
| 23410 16 34 1 0 0 0 | |
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| 23412 17 35 1 0 0 0 | |
| 23413 18 19 2 0 0 0 | |
| 23414 18 36 1 0 0 0 | |
| 23415 19 37 1 0 0 0 | |
| 23416 20 21 1 0 0 0 | |
| 23417 20 38 1 0 0 0 | |
| 23418 21 22 2 0 0 0 | |
| 23419 21 39 1 0 0 0 | |
| 23420 22 23 1 0 0 0 | |
| 23421 22 40 1 0 0 0 | |
| 23422 23 24 2 0 0 0 | |
| 23423 23 41 1 0 0 0 | |
| 23424 24 42 1 0 0 0 | |
| 23425 25 26 1 0 0 0 | |
| 23426 25 43 1 0 0 0 | |
| 23427 25 44 1 0 0 0 | |
| 23428 26 45 1 0 0 0 | |
| 23429 26 46 1 0 0 0 | |
| 23430 27 28 1 0 0 0 | |
| 23431 27 47 1 0 0 0 | |
| 23432 27 48 1 0 0 0 | |
| 23433 28 49 1 0 0 0 | |
| 23434 28 50 1 0 0 0 | |
| 23435 M END | |
| 23436 > <Name> | |
| 23437 6-44 | |
| 23438 | |
| 23439 > <Family> | |
| 23440 F.2 | |
| 23441 | |
| 23442 > <PC_uM> | |
| 23443 4.900000 | |
| 23444 | |
| 23445 > <TG_uM> | |
| 23446 4.800000 | |
| 23447 | |
| 23448 > <RL_uM> | |
| 23449 4.500000 | |
| 23450 | |
| 23451 > <set> | |
| 23452 1 | |
| 23453 | |
| 23454 $$$$ | |
| 23455 6-45 | |
| 23456 Cerius2 12180216023D 1 1.00000 | |
| 23457 Structure written by MMmdl. | |
| 23458 56 59 0 0 0 0 0 0 0 0999 V2000 | |
| 23459 -2.6726 5.6706 -0.5718 N 0 0 0 0 0 0 | |
| 23460 -3.6506 4.8983 -1.0371 C 0 0 0 0 0 0 | |
| 23461 -3.5848 3.5738 -1.1241 N 0 0 0 0 0 0 | |
| 23462 -2.4653 2.9826 -0.7176 C 0 0 0 0 0 0 | |
| 23463 -1.3641 3.6751 -0.2110 C 0 0 0 0 0 0 | |
| 23464 -1.5437 5.0557 -0.1779 C 0 0 0 0 0 0 | |
| 23465 -2.4206 1.6496 -0.8122 N 0 0 0 0 0 0 | |
| 23466 -1.2937 0.9908 -0.4184 C 0 0 0 0 0 0 | |
| 23467 -0.1993 1.6857 0.0987 C 0 0 0 0 0 0 | |
| 23468 -0.2245 3.0376 0.1986 N 0 0 0 0 0 0 | |
| 23469 -0.5623 5.8878 0.3468 N 0 0 0 0 0 0 | |
| 23470 -4.7945 5.5064 -1.4503 N 0 0 0 0 0 0 | |
| 23471 4.1650 0.6912 0.8602 C 0 0 0 0 0 0 | |
| 23472 -1.2289 -3.1833 -2.1657 C 0 0 0 0 0 0 | |
| 23473 4.1711 0.1341 2.1464 C 0 0 0 0 0 0 | |
| 23474 4.9424 0.7044 3.1606 C 0 0 0 0 0 0 | |
| 23475 5.7151 1.8344 2.8994 C 0 0 0 0 0 0 | |
| 23476 5.7176 2.3951 1.6237 C 0 0 0 0 0 0 | |
| 23477 4.9465 1.8270 0.6081 C 0 0 0 0 0 0 | |
| 23478 -1.1556 -3.0525 -3.5594 C 0 0 0 0 0 0 | |
| 23479 -0.0516 -3.5423 -4.2593 C 0 0 0 0 0 0 | |
| 23480 0.9886 -4.1673 -3.5740 C 0 0 0 0 0 0 | |
| 23481 0.9255 -4.3039 -2.1887 C 0 0 0 0 0 0 | |
| 23482 -0.1780 -3.8156 -1.4869 C 0 0 0 0 0 0 | |
| 23483 3.3220 0.0834 -0.2343 C 0 0 0 0 0 0 | |
| 23484 -2.4148 -2.6380 -1.4057 C 0 0 0 0 0 0 | |
| 23485 1.0743 1.0108 0.5435 C 0 0 0 0 0 0 | |
| 23486 2.0898 0.9170 -0.6005 C 0 0 0 0 0 0 | |
| 23487 -1.2899 -0.5190 -0.5291 C 0 0 0 0 0 0 | |
| 23488 -2.4541 -1.1066 -1.3392 C 0 0 0 0 0 0 | |
| 23489 0.4030 5.5797 0.2714 H 0 0 0 0 0 0 | |
| 23490 -0.7353 6.8859 0.3083 H 0 0 0 0 0 0 | |
| 23491 -5.5584 4.9524 -1.8088 H 0 0 0 0 0 0 | |
| 23492 -4.8742 6.5114 -1.3970 H 0 0 0 0 0 0 | |
| 23493 3.5710 -0.7471 2.3698 H 0 0 0 0 0 0 | |
| 23494 4.9393 0.2661 4.1571 H 0 0 0 0 0 0 | |
| 23495 6.3157 2.2787 3.6912 H 0 0 0 0 0 0 | |
| 23496 6.3210 3.2778 1.4186 H 0 0 0 0 0 0 | |
| 23497 4.9586 2.2776 -0.3837 H 0 0 0 0 0 0 | |
| 23498 -1.9602 -2.5657 -4.1094 H 0 0 0 0 0 0 | |
| 23499 -0.0032 -3.4353 -5.3416 H 0 0 0 0 0 0 | |
| 23500 1.8491 -4.5489 -4.1205 H 0 0 0 0 0 0 | |
| 23501 1.7378 -4.7918 -1.6527 H 0 0 0 0 0 0 | |
| 23502 -0.2085 -3.9287 -0.4039 H 0 0 0 0 0 0 | |
| 23503 3.0106 -0.9304 0.0479 H 0 0 0 0 0 0 | |
| 23504 3.9517 -0.0375 -1.1251 H 0 0 0 0 0 0 | |
| 23505 -2.4340 -3.0519 -0.3896 H 0 0 0 0 0 0 | |
| 23506 -3.3295 -3.0003 -1.8924 H 0 0 0 0 0 0 | |
| 23507 0.8597 0.0199 0.9585 H 0 0 0 0 0 0 | |
| 23508 1.4983 1.5947 1.3699 H 0 0 0 0 0 0 | |
| 23509 1.6182 0.4557 -1.4775 H 0 0 0 0 0 0 | |
| 23510 2.3893 1.9260 -0.9114 H 0 0 0 0 0 0 | |
| 23511 -1.3117 -0.9362 0.4850 H 0 0 0 0 0 0 | |
| 23512 -0.3490 -0.8237 -0.9991 H 0 0 0 0 0 0 | |
| 23513 -3.4046 -0.8129 -0.8756 H 0 0 0 0 0 0 | |
| 23514 -2.4537 -0.6835 -2.3517 H 0 0 0 0 0 0 | |
| 23515 1 2 2 0 0 0 | |
| 23516 1 6 1 0 0 0 | |
| 23517 2 3 1 0 0 0 | |
| 23518 2 12 1 0 0 0 | |
| 23519 3 4 2 0 0 0 | |
| 23520 4 5 1 0 0 0 | |
| 23521 4 7 1 0 0 0 | |
| 23522 5 6 2 0 0 0 | |
| 23523 5 10 1 0 0 0 | |
| 23524 6 11 1 0 0 0 | |
| 23525 7 8 2 0 0 0 | |
| 23526 8 9 1 0 0 0 | |
| 23527 8 29 1 0 0 0 | |
| 23528 9 10 2 0 0 0 | |
| 23529 9 27 1 0 0 0 | |
| 23530 11 31 1 0 0 0 | |
| 23531 11 32 1 0 0 0 | |
| 23532 12 33 1 0 0 0 | |
| 23533 12 34 1 0 0 0 | |
| 23534 13 15 2 0 0 0 | |
| 23535 13 19 1 0 0 0 | |
| 23536 13 25 1 0 0 0 | |
| 23537 14 20 2 0 0 0 | |
| 23538 14 24 1 0 0 0 | |
| 23539 14 26 1 0 0 0 | |
| 23540 15 16 1 0 0 0 | |
| 23541 15 35 1 0 0 0 | |
| 23542 16 17 2 0 0 0 | |
| 23543 16 36 1 0 0 0 | |
| 23544 17 18 1 0 0 0 | |
| 23545 17 37 1 0 0 0 | |
| 23546 18 19 2 0 0 0 | |
| 23547 18 38 1 0 0 0 | |
| 23548 19 39 1 0 0 0 | |
| 23549 20 21 1 0 0 0 | |
| 23550 20 40 1 0 0 0 | |
| 23551 21 22 2 0 0 0 | |
| 23552 21 41 1 0 0 0 | |
| 23553 22 23 1 0 0 0 | |
| 23554 22 42 1 0 0 0 | |
| 23555 23 24 2 0 0 0 | |
| 23556 23 43 1 0 0 0 | |
| 23557 24 44 1 0 0 0 | |
| 23558 25 28 1 0 0 0 | |
| 23559 25 45 1 0 0 0 | |
| 23560 25 46 1 0 0 0 | |
| 23561 26 30 1 0 0 0 | |
| 23562 26 47 1 0 0 0 | |
| 23563 26 48 1 0 0 0 | |
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| 23565 27 49 1 0 0 0 | |
| 23566 27 50 1 0 0 0 | |
| 23567 28 51 1 0 0 0 | |
| 23568 28 52 1 0 0 0 | |
| 23569 29 30 1 0 0 0 | |
| 23570 29 53 1 0 0 0 | |
| 23571 29 54 1 0 0 0 | |
| 23572 30 55 1 0 0 0 | |
| 23573 30 56 1 0 0 0 | |
| 23574 M END | |
| 23575 > <Name> | |
| 23576 6-45 | |
| 23577 | |
| 23578 > <Family> | |
| 23579 F.2 | |
| 23580 | |
| 23581 > <PC_uM> | |
| 23582 1.100000 | |
| 23583 | |
| 23584 > <TG_uM> | |
| 23585 1.000000 | |
| 23586 | |
| 23587 > <RL_uM> | |
| 23588 2.700000 | |
| 23589 | |
| 23590 > <set> | |
| 23591 1 | |
| 23592 | |
| 23593 $$$$ | |
| 23594 6-46 | |
| 23595 Cerius2 12180216033D 1 1.00000 | |
| 23596 Structure written by MMmdl. | |
| 23597 56 59 0 0 0 0 0 0 0 0999 V2000 | |
| 23598 -4.0556 0.4157 0.1879 N 0 0 0 0 0 0 | |
| 23599 -3.8610 -0.7885 -0.3431 C 0 0 0 0 0 0 | |
| 23600 -2.6710 -1.3621 -0.4896 N 0 0 0 0 0 0 | |
| 23601 -1.6034 -0.6884 -0.0708 C 0 0 0 0 0 0 | |
| 23602 -1.6678 0.5783 0.5043 C 0 0 0 0 0 0 | |
| 23603 -2.9618 1.0868 0.5900 C 0 0 0 0 0 0 | |
| 23604 -0.4154 -1.2812 -0.2245 N 0 0 0 0 0 0 | |
| 23605 0.7167 -0.6416 0.1939 C 0 0 0 0 0 0 | |
| 23606 0.6515 0.6380 0.7484 C 0 0 0 0 0 0 | |
| 23607 -0.5497 1.2465 0.9195 N 0 0 0 0 0 0 | |
| 23608 2.4119 2.4439 0.1424 C 0 0 0 0 0 0 | |
| 23609 -3.2011 2.3253 1.1737 N 0 0 0 0 0 0 | |
| 23610 -4.9539 -1.4814 -0.7628 N 0 0 0 0 0 0 | |
| 23611 1.9729 -2.8991 0.2061 C 0 0 0 0 0 0 | |
| 23612 2.9699 1.7596 -1.1150 C 0 0 0 0 0 0 | |
| 23613 3.5781 2.7710 -2.0856 C 0 0 0 0 0 0 | |
| 23614 2.5815 3.8649 -2.4545 C 0 0 0 0 0 0 | |
| 23615 2.0207 4.5516 -1.2134 C 0 0 0 0 0 0 | |
| 23616 1.4069 3.5436 -0.2434 C 0 0 0 0 0 0 | |
| 23617 3.2866 -3.5699 -0.2416 C 0 0 0 0 0 0 | |
| 23618 4.4642 -3.2790 0.6891 C 0 0 0 0 0 0 | |
| 23619 4.1355 -3.6185 2.1393 C 0 0 0 0 0 0 | |
| 23620 2.8556 -2.9330 2.6064 C 0 0 0 0 0 0 | |
| 23621 1.6840 -3.2461 1.6782 C 0 0 0 0 0 0 | |
| 23622 1.8459 1.4508 1.1827 C 0 0 0 0 0 0 | |
| 23623 2.0157 -1.3753 -0.0635 C 0 0 0 0 0 0 | |
| 23624 3.2574 2.9443 0.6374 H 0 0 0 0 0 0 | |
| 23625 -2.4673 3.0248 1.1036 H 0 0 0 0 0 0 | |
| 23626 -4.1589 2.6574 1.1691 H 0 0 0 0 0 0 | |
| 23627 -4.8415 -2.4013 -1.1643 H 0 0 0 0 0 0 | |
| 23628 -5.8726 -1.0722 -0.6709 H 0 0 0 0 0 0 | |
| 23629 1.1676 -3.3299 -0.4044 H 0 0 0 0 0 0 | |
| 23630 2.1735 1.2160 -1.6366 H 0 0 0 0 0 0 | |
| 23631 3.7372 1.0291 -0.8343 H 0 0 0 0 0 0 | |
| 23632 3.9104 2.2554 -2.9938 H 0 0 0 0 0 0 | |
| 23633 4.4679 3.2242 -1.6318 H 0 0 0 0 0 0 | |
| 23634 1.7582 3.4293 -3.0343 H 0 0 0 0 0 0 | |
| 23635 3.0676 4.6058 -3.0993 H 0 0 0 0 0 0 | |
| 23636 1.2630 5.2856 -1.5099 H 0 0 0 0 0 0 | |
| 23637 2.8206 5.1060 -0.7085 H 0 0 0 0 0 0 | |
| 23638 1.0643 4.0701 0.6551 H 0 0 0 0 0 0 | |
| 23639 0.5207 3.1035 -0.7162 H 0 0 0 0 0 0 | |
| 23640 3.5424 -3.2606 -1.2622 H 0 0 0 0 0 0 | |
| 23641 3.1306 -4.6554 -0.2776 H 0 0 0 0 0 0 | |
| 23642 4.7496 -2.2234 0.6155 H 0 0 0 0 0 0 | |
| 23643 5.3369 -3.8597 0.3670 H 0 0 0 0 0 0 | |
| 23644 4.9698 -3.3257 2.7859 H 0 0 0 0 0 0 | |
| 23645 4.0217 -4.7052 2.2394 H 0 0 0 0 0 0 | |
| 23646 3.0148 -1.8500 2.6602 H 0 0 0 0 0 0 | |
| 23647 2.6139 -3.2637 3.6231 H 0 0 0 0 0 0 | |
| 23648 1.4629 -4.3196 1.7445 H 0 0 0 0 0 0 | |
| 23649 0.7858 -2.7294 2.0339 H 0 0 0 0 0 0 | |
| 23650 2.6466 0.8023 1.5514 H 0 0 0 0 0 0 | |
| 23651 1.5428 2.0250 2.0692 H 0 0 0 0 0 0 | |
| 23652 2.8314 -0.9401 0.5144 H 0 0 0 0 0 0 | |
| 23653 2.2650 -1.2113 -1.1193 H 0 0 0 0 0 0 | |
| 23654 1 2 2 0 0 0 | |
| 23655 1 6 1 0 0 0 | |
| 23656 2 3 1 0 0 0 | |
| 23657 2 13 1 0 0 0 | |
| 23658 3 4 2 0 0 0 | |
| 23659 4 5 1 0 0 0 | |
| 23660 4 7 1 0 0 0 | |
| 23661 5 6 2 0 0 0 | |
| 23662 5 10 1 0 0 0 | |
| 23663 6 12 1 0 0 0 | |
| 23664 7 8 2 0 0 0 | |
| 23665 8 9 1 0 0 0 | |
| 23666 8 26 1 0 0 0 | |
| 23667 9 10 2 0 0 0 | |
| 23668 9 25 1 0 0 0 | |
| 23669 11 15 1 0 0 0 | |
| 23670 11 19 1 0 0 0 | |
| 23671 11 25 1 0 0 0 | |
| 23672 11 27 1 0 0 0 | |
| 23673 12 28 1 0 0 0 | |
| 23674 12 29 1 0 0 0 | |
| 23675 13 30 1 0 0 0 | |
| 23676 13 31 1 0 0 0 | |
| 23677 14 20 1 0 0 0 | |
| 23678 14 24 1 0 0 0 | |
| 23679 14 26 1 0 0 0 | |
| 23680 14 32 1 0 0 0 | |
| 23681 15 16 1 0 0 0 | |
| 23682 15 33 1 0 0 0 | |
| 23683 15 34 1 0 0 0 | |
| 23684 16 17 1 0 0 0 | |
| 23685 16 35 1 0 0 0 | |
| 23686 16 36 1 0 0 0 | |
| 23687 17 18 1 0 0 0 | |
| 23688 17 37 1 0 0 0 | |
| 23689 17 38 1 0 0 0 | |
| 23690 18 19 1 0 0 0 | |
| 23691 18 39 1 0 0 0 | |
| 23692 18 40 1 0 0 0 | |
| 23693 19 41 1 0 0 0 | |
| 23694 19 42 1 0 0 0 | |
| 23695 20 21 1 0 0 0 | |
| 23696 20 43 1 0 0 0 | |
| 23697 20 44 1 0 0 0 | |
| 23698 21 22 1 0 0 0 | |
| 23699 21 45 1 0 0 0 | |
| 23700 21 46 1 0 0 0 | |
| 23701 22 23 1 0 0 0 | |
| 23702 22 47 1 0 0 0 | |
| 23703 22 48 1 0 0 0 | |
| 23704 23 24 1 0 0 0 | |
| 23705 23 49 1 0 0 0 | |
| 23706 23 50 1 0 0 0 | |
| 23707 24 51 1 0 0 0 | |
| 23708 24 52 1 0 0 0 | |
| 23709 25 53 1 0 0 0 | |
| 23710 25 54 1 0 0 0 | |
| 23711 26 55 1 0 0 0 | |
| 23712 26 56 1 0 0 0 | |
| 23713 M END | |
| 23714 > <Name> | |
| 23715 6-46 | |
| 23716 | |
| 23717 > <Family> | |
| 23718 F.2 | |
| 23719 | |
| 23720 > <PC_uM> | |
| 23721 2.600000 | |
| 23722 | |
| 23723 > <TG_uM> | |
| 23724 0.460000 | |
| 23725 | |
| 23726 > <RL_uM> | |
| 23727 27.000000 | |
| 23728 | |
| 23729 > <set> | |
| 23730 2 | |
| 23731 | |
| 23732 $$$$ | |
| 23733 6-47 | |
| 23734 Cerius2 12180216033D 1 1.00000 | |
| 23735 Structure written by MMmdl. | |
| 23736 56 61 0 0 0 0 0 0 0 0999 V2000 | |
| 23737 -3.3475 1.2877 1.7721 N 0 0 0 0 0 0 | |
| 23738 -3.2680 -0.0072 1.4793 C 0 0 0 0 0 0 | |
| 23739 -2.1311 -0.6593 1.2568 N 0 0 0 0 0 0 | |
| 23740 -0.9961 0.0294 1.3390 C 0 0 0 0 0 0 | |
| 23741 -0.9398 1.3886 1.6458 C 0 0 0 0 0 0 | |
| 23742 -2.1908 1.9698 1.8387 C 0 0 0 0 0 0 | |
| 23743 0.1382 -0.6420 1.1135 N 0 0 0 0 0 0 | |
| 23744 1.3351 0.0165 1.1729 C 0 0 0 0 0 0 | |
| 23745 1.3863 1.3750 1.4918 C 0 0 0 0 0 0 | |
| 23746 0.2419 2.0688 1.7346 N 0 0 0 0 0 0 | |
| 23747 2.8568 3.2085 0.5399 C 0 0 0 0 0 0 | |
| 23748 -2.3063 3.3094 2.1906 N 0 0 0 0 0 0 | |
| 23749 -4.4291 -0.7115 1.4072 N 0 0 0 0 0 0 | |
| 23750 2.4269 -2.1807 0.3702 C 0 0 0 0 0 0 | |
| 23751 2.6746 2.1583 1.6166 C 0 0 0 0 0 0 | |
| 23752 2.6015 -0.7867 0.9389 C 0 0 0 0 0 0 | |
| 23753 2.2008 -2.3634 -0.9997 C 0 0 0 0 0 0 | |
| 23754 2.0684 -3.6486 -1.5309 C 0 0 0 0 0 0 | |
| 23755 2.1596 -4.7790 -0.7052 C 0 0 0 0 0 0 | |
| 23756 2.3779 -4.6081 0.6812 C 0 0 0 0 0 0 | |
| 23757 2.5046 -3.3087 1.2028 C 0 0 0 0 0 0 | |
| 23758 3.2964 2.8558 -0.7410 C 0 0 0 0 0 0 | |
| 23759 3.4641 3.8322 -1.7268 C 0 0 0 0 0 0 | |
| 23760 3.1976 5.1826 -1.4545 C 0 0 0 0 0 0 | |
| 23761 2.7464 5.5510 -0.1671 C 0 0 0 0 0 0 | |
| 23762 2.5778 4.5574 0.8128 C 0 0 0 0 0 0 | |
| 23763 3.3713 6.1762 -2.4323 C 0 0 0 0 0 0 | |
| 23764 3.1045 7.5160 -2.1436 C 0 0 0 0 0 0 | |
| 23765 2.6584 7.8788 -0.8759 C 0 0 0 0 0 0 | |
| 23766 2.4792 6.9029 0.1062 C 0 0 0 0 0 0 | |
| 23767 2.0410 -6.0766 -1.2288 C 0 0 0 0 0 0 | |
| 23768 2.1376 -7.1932 -0.3967 C 0 0 0 0 0 0 | |
| 23769 2.3510 -7.0263 0.9685 C 0 0 0 0 0 0 | |
| 23770 2.4697 -5.7425 1.5049 C 0 0 0 0 0 0 | |
| 23771 -1.5784 3.9414 1.8695 H 0 0 0 0 0 0 | |
| 23772 -3.2446 3.6842 2.2718 H 0 0 0 0 0 0 | |
| 23773 -4.4053 -1.7008 1.2088 H 0 0 0 0 0 0 | |
| 23774 -5.3076 -0.2470 1.5858 H 0 0 0 0 0 0 | |
| 23775 3.5578 1.5115 1.6318 H 0 0 0 0 0 0 | |
| 23776 2.6737 2.6406 2.6030 H 0 0 0 0 0 0 | |
| 23777 3.1443 -0.8545 1.8907 H 0 0 0 0 0 0 | |
| 23778 3.2545 -0.2425 0.2459 H 0 0 0 0 0 0 | |
| 23779 2.1299 -1.5043 -1.6659 H 0 0 0 0 0 0 | |
| 23780 1.8968 -3.7590 -2.6012 H 0 0 0 0 0 0 | |
| 23781 2.6741 -3.1721 2.2708 H 0 0 0 0 0 0 | |
| 23782 3.5187 1.8191 -0.9879 H 0 0 0 0 0 0 | |
| 23783 3.8099 3.5278 -2.7142 H 0 0 0 0 0 0 | |
| 23784 2.2240 4.8383 1.8055 H 0 0 0 0 0 0 | |
| 23785 3.7193 5.9120 -3.4304 H 0 0 0 0 0 0 | |
| 23786 3.2452 8.2763 -2.9099 H 0 0 0 0 0 0 | |
| 23787 2.4498 8.9229 -0.6485 H 0 0 0 0 0 0 | |
| 23788 2.1293 7.2066 1.0924 H 0 0 0 0 0 0 | |
| 23789 1.8730 -6.2281 -2.2943 H 0 0 0 0 0 0 | |
| 23790 2.0464 -8.1937 -0.8162 H 0 0 0 0 0 0 | |
| 23791 2.4249 -7.8959 1.6191 H 0 0 0 0 0 0 | |
| 23792 2.6371 -5.6341 2.5765 H 0 0 0 0 0 0 | |
| 23793 1 2 2 0 0 0 | |
| 23794 1 6 1 0 0 0 | |
| 23795 2 3 1 0 0 0 | |
| 23796 2 13 1 0 0 0 | |
| 23797 3 4 2 0 0 0 | |
| 23798 4 5 1 0 0 0 | |
| 23799 4 7 1 0 0 0 | |
| 23800 5 6 2 0 0 0 | |
| 23801 5 10 1 0 0 0 | |
| 23802 6 12 1 0 0 0 | |
| 23803 7 8 2 0 0 0 | |
| 23804 8 9 1 0 0 0 | |
| 23805 8 16 1 0 0 0 | |
| 23806 9 10 2 0 0 0 | |
| 23807 9 15 1 0 0 0 | |
| 23808 11 15 1 0 0 0 | |
| 23809 11 22 2 0 0 0 | |
| 23810 11 26 1 0 0 0 | |
| 23811 12 35 1 0 0 0 | |
| 23812 12 36 1 0 0 0 | |
| 23813 13 37 1 0 0 0 | |
| 23814 13 38 1 0 0 0 | |
| 23815 14 16 1 0 0 0 | |
| 23816 14 17 2 0 0 0 | |
| 23817 14 21 1 0 0 0 | |
| 23818 15 39 1 0 0 0 | |
| 23819 15 40 1 0 0 0 | |
| 23820 16 41 1 0 0 0 | |
| 23821 16 42 1 0 0 0 | |
| 23822 17 18 1 0 0 0 | |
| 23823 17 43 1 0 0 0 | |
| 23824 18 19 2 0 0 0 | |
| 23825 18 44 1 0 0 0 | |
| 23826 19 20 1 0 0 0 | |
| 23827 19 31 1 0 0 0 | |
| 23828 20 21 2 0 0 0 | |
| 23829 20 34 1 0 0 0 | |
| 23830 21 45 1 0 0 0 | |
| 23831 22 23 1 0 0 0 | |
| 23832 22 46 1 0 0 0 | |
| 23833 23 24 2 0 0 0 | |
| 23834 23 47 1 0 0 0 | |
| 23835 24 25 1 0 0 0 | |
| 23836 24 27 1 0 0 0 | |
| 23837 25 26 2 0 0 0 | |
| 23838 25 30 1 0 0 0 | |
| 23839 26 48 1 0 0 0 | |
| 23840 27 28 2 0 0 0 | |
| 23841 27 49 1 0 0 0 | |
| 23842 28 29 1 0 0 0 | |
| 23843 28 50 1 0 0 0 | |
| 23844 29 30 2 0 0 0 | |
| 23845 29 51 1 0 0 0 | |
| 23846 30 52 1 0 0 0 | |
| 23847 31 32 2 0 0 0 | |
| 23848 31 53 1 0 0 0 | |
| 23849 32 33 1 0 0 0 | |
| 23850 32 54 1 0 0 0 | |
| 23851 33 34 2 0 0 0 | |
| 23852 33 55 1 0 0 0 | |
| 23853 34 56 1 0 0 0 | |
| 23854 M END | |
| 23855 > <Name> | |
| 23856 6-47 | |
| 23857 | |
| 23858 > <Family> | |
| 23859 F.2 | |
| 23860 | |
| 23861 > <PC_uM> | |
| 23862 4.000000 | |
| 23863 | |
| 23864 > <TG_uM> | |
| 23865 >31 | |
| 23866 | |
| 23867 > <RL_uM> | |
| 23868 >31 | |
| 23869 | |
| 23870 > <set> | |
| 23871 1 | |
| 23872 | |
| 23873 $$$$ | |
| 23874 6-48 | |
| 23875 Cerius2 12180216033D 1 1.00000 | |
| 23876 Structure written by MMmdl. | |
| 23877 30 33 0 0 0 0 0 0 0 0999 V2000 | |
| 23878 -2.8397 -2.0935 -0.0759 N 0 0 0 0 0 0 | |
| 23879 -3.9565 -1.3731 -0.0944 C 0 0 0 0 0 0 | |
| 23880 -3.9942 -0.0448 -0.0363 N 0 0 0 0 0 0 | |
| 23881 -2.8161 0.5958 0.0589 C 0 0 0 0 0 0 | |
| 23882 -1.5837 -0.0524 0.0727 C 0 0 0 0 0 0 | |
| 23883 -0.3779 0.5883 0.1547 N 0 0 0 0 0 0 | |
| 23884 0.7459 -0.1638 0.1640 C 0 0 0 0 0 0 | |
| 23885 0.6248 -1.5685 0.0925 C 0 0 0 0 0 0 | |
| 23886 -0.5745 -2.1823 0.0146 N 0 0 0 0 0 0 | |
| 23887 -1.6844 -1.4405 0.0034 C 0 0 0 0 0 0 | |
| 23888 1.7671 -2.3519 0.1018 C 0 0 0 0 0 0 | |
| 23889 3.0379 -1.7851 0.1802 C 0 0 0 0 0 0 | |
| 23890 3.1848 -0.3998 0.2515 C 0 0 0 0 0 0 | |
| 23891 4.4611 0.1812 0.3303 C 0 0 0 0 0 0 | |
| 23892 4.6120 1.5654 0.4015 C 0 0 0 0 0 0 | |
| 23893 3.4897 2.3842 0.3948 C 0 0 0 0 0 0 | |
| 23894 2.2154 1.8177 0.3168 C 0 0 0 0 0 0 | |
| 23895 2.0307 0.4197 0.2435 C 0 0 0 0 0 0 | |
| 23896 -2.8886 1.9833 0.0701 N 0 0 0 0 0 0 | |
| 23897 -5.1396 -2.0378 -0.1807 N 0 0 0 0 0 0 | |
| 23898 1.6745 -3.4352 0.0468 H 0 0 0 0 0 0 | |
| 23899 3.9079 -2.4409 0.1845 H 0 0 0 0 0 0 | |
| 23900 5.3541 -0.4438 0.3369 H 0 0 0 0 0 0 | |
| 23901 5.6071 2.0026 0.4621 H 0 0 0 0 0 0 | |
| 23902 3.6018 3.4657 0.4500 H 0 0 0 0 0 0 | |
| 23903 1.3523 2.4844 0.3130 H 0 0 0 0 0 0 | |
| 23904 -2.1432 2.4892 0.5402 H 0 0 0 0 0 0 | |
| 23905 -3.8149 2.3948 0.0969 H 0 0 0 0 0 0 | |
| 23906 -6.0051 -1.5184 -0.1984 H 0 0 0 0 0 0 | |
| 23907 -5.1490 -3.0460 -0.2280 H 0 0 0 0 0 0 | |
| 23908 1 2 2 0 0 0 | |
| 23909 1 10 1 0 0 0 | |
| 23910 2 3 1 0 0 0 | |
| 23911 2 20 1 0 0 0 | |
| 23912 3 4 2 0 0 0 | |
| 23913 4 5 1 0 0 0 | |
| 23914 4 19 1 0 0 0 | |
| 23915 5 6 2 0 0 0 | |
| 23916 5 10 1 0 0 0 | |
| 23917 6 7 1 0 0 0 | |
| 23918 7 8 2 0 0 0 | |
| 23919 7 18 1 0 0 0 | |
| 23920 8 9 1 0 0 0 | |
| 23921 8 11 1 0 0 0 | |
| 23922 9 10 2 0 0 0 | |
| 23923 11 12 2 0 0 0 | |
| 23924 11 21 1 0 0 0 | |
| 23925 12 13 1 0 0 0 | |
| 23926 12 22 1 0 0 0 | |
| 23927 13 14 2 0 0 0 | |
| 23928 13 18 1 0 0 0 | |
| 23929 14 15 1 0 0 0 | |
| 23930 14 23 1 0 0 0 | |
| 23931 15 16 2 0 0 0 | |
| 23932 15 24 1 0 0 0 | |
| 23933 16 17 1 0 0 0 | |
| 23934 16 25 1 0 0 0 | |
| 23935 17 18 2 0 0 0 | |
| 23936 17 26 1 0 0 0 | |
| 23937 19 27 1 0 0 0 | |
| 23938 19 28 1 0 0 0 | |
| 23939 20 29 1 0 0 0 | |
| 23940 20 30 1 0 0 0 | |
| 23941 M END | |
| 23942 > <Name> | |
| 23943 6-48 | |
| 23944 | |
| 23945 > <Family> | |
| 23946 F.2 | |
| 23947 | |
| 23948 > <PC_uM> | |
| 23949 18.400000 | |
| 23950 | |
| 23951 > <TG_uM> | |
| 23952 4.900000 | |
| 23953 | |
| 23954 > <RL_uM> | |
| 23955 1.300000 | |
| 23956 | |
| 23957 > <set> | |
| 23958 2 | |
| 23959 | |
| 23960 $$$$ | |
| 23961 11-GR92754 | |
| 23962 Cerius2 12180216033D 1 1.00000 | |
| 23963 Structure written by MMmdl. | |
| 23964 42 43 0 0 0 0 0 0 0 0999 V2000 | |
| 23965 -3.4877 -0.0156 2.5168 N 0 0 0 0 0 0 | |
| 23966 -3.4973 -1.1758 1.8663 C 0 0 0 0 0 0 | |
| 23967 -2.4308 -1.7249 1.2943 N 0 0 0 0 0 0 | |
| 23968 -1.2772 -1.0693 1.3802 C 0 0 0 0 0 0 | |
| 23969 -1.1295 0.1548 2.0318 C 0 0 0 0 0 0 | |
| 23970 -2.3145 0.6381 2.5815 C 0 0 0 0 0 0 | |
| 23971 -0.2153 -1.6392 0.8020 N 0 0 0 0 0 0 | |
| 23972 0.9929 -1.0040 0.8422 C 0 0 0 0 0 0 | |
| 23973 1.1402 0.2119 1.5091 C 0 0 0 0 0 0 | |
| 23974 0.0733 0.8027 2.1040 N 0 0 0 0 0 0 | |
| 23975 -2.3289 1.8220 3.3087 N 0 0 0 0 0 0 | |
| 23976 -4.6779 -1.8455 1.7830 N 0 0 0 0 0 0 | |
| 23977 2.4450 0.9605 1.6201 C 0 0 0 0 0 0 | |
| 23978 2.7899 1.7970 0.3723 C 0 0 0 0 0 0 | |
| 23979 4.2253 2.3172 0.4782 C 0 0 0 0 0 0 | |
| 23980 1.8279 2.9727 0.1826 C 0 0 0 0 0 0 | |
| 23981 2.1455 -1.7429 0.1988 C 0 0 0 0 0 0 | |
| 23982 1.8274 -2.3260 -1.1951 C 0 0 0 0 0 0 | |
| 23983 2.9791 -3.2219 -1.6587 C 0 0 0 0 0 0 | |
| 23984 1.5822 -1.2250 -2.2302 C 0 0 0 0 0 0 | |
| 23985 -1.6440 2.5314 3.0634 H 0 0 0 0 0 0 | |
| 23986 -3.2280 2.1426 3.6503 H 0 0 0 0 0 0 | |
| 23987 -4.7225 -2.7291 1.2970 H 0 0 0 0 0 0 | |
| 23988 -5.5060 -1.4547 2.2079 H 0 0 0 0 0 0 | |
| 23989 3.2476 0.2476 1.8450 H 0 0 0 0 0 0 | |
| 23990 2.3973 1.6203 2.4973 H 0 0 0 0 0 0 | |
| 23991 2.7292 1.1676 -0.5231 H 0 0 0 0 0 0 | |
| 23992 4.4972 2.8945 -0.4119 H 0 0 0 0 0 0 | |
| 23993 4.9340 1.4868 0.5648 H 0 0 0 0 0 0 | |
| 23994 4.3506 2.9639 1.3533 H 0 0 0 0 0 0 | |
| 23995 2.1204 3.5769 -0.6829 H 0 0 0 0 0 0 | |
| 23996 1.8193 3.6255 1.0621 H 0 0 0 0 0 0 | |
| 23997 0.8053 2.6249 0.0060 H 0 0 0 0 0 0 | |
| 23998 2.4208 -2.5566 0.8821 H 0 0 0 0 0 0 | |
| 23999 3.0299 -1.1050 0.1091 H 0 0 0 0 0 0 | |
| 24000 0.9265 -2.9496 -1.1381 H 0 0 0 0 0 0 | |
| 24001 2.7590 -3.6637 -2.6363 H 0 0 0 0 0 0 | |
| 24002 3.1422 -4.0421 -0.9516 H 0 0 0 0 0 0 | |
| 24003 3.9135 -2.6568 -1.7447 H 0 0 0 0 0 0 | |
| 24004 1.3607 -1.6599 -3.2108 H 0 0 0 0 0 0 | |
| 24005 2.4605 -0.5801 -2.3399 H 0 0 0 0 0 0 | |
| 24006 0.7312 -0.5962 -1.9501 H 0 0 0 0 0 0 | |
| 24007 1 2 2 0 0 0 | |
| 24008 1 6 1 0 0 0 | |
| 24009 2 3 1 0 0 0 | |
| 24010 2 12 1 0 0 0 | |
| 24011 3 4 2 0 0 0 | |
| 24012 4 5 1 0 0 0 | |
| 24013 4 7 1 0 0 0 | |
| 24014 5 6 2 0 0 0 | |
| 24015 5 10 1 0 0 0 | |
| 24016 6 11 1 0 0 0 | |
| 24017 7 8 2 0 0 0 | |
| 24018 8 9 1 0 0 0 | |
| 24019 8 17 1 0 0 0 | |
| 24020 9 10 2 0 0 0 | |
| 24021 9 13 1 0 0 0 | |
| 24022 11 21 1 0 0 0 | |
| 24023 11 22 1 0 0 0 | |
| 24024 12 23 1 0 0 0 | |
| 24025 12 24 1 0 0 0 | |
| 24026 13 14 1 0 0 0 | |
| 24027 13 25 1 0 0 0 | |
| 24028 13 26 1 0 0 0 | |
| 24029 14 15 1 0 0 0 | |
| 24030 14 16 1 0 0 0 | |
| 24031 14 27 1 0 0 0 | |
| 24032 15 28 1 0 0 0 | |
| 24033 15 29 1 0 0 0 | |
| 24034 15 30 1 0 0 0 | |
| 24035 16 31 1 0 0 0 | |
| 24036 16 32 1 0 0 0 | |
| 24037 16 33 1 0 0 0 | |
| 24038 17 18 1 0 0 0 | |
| 24039 17 34 1 0 0 0 | |
| 24040 17 35 1 0 0 0 | |
| 24041 18 19 1 0 0 0 | |
| 24042 18 20 1 0 0 0 | |
| 24043 18 36 1 0 0 0 | |
| 24044 19 37 1 0 0 0 | |
| 24045 19 38 1 0 0 0 | |
| 24046 19 39 1 0 0 0 | |
| 24047 20 40 1 0 0 0 | |
| 24048 20 41 1 0 0 0 | |
| 24049 20 42 1 0 0 0 | |
| 24050 M END | |
| 24051 > <Name> | |
| 24052 11-GR92754 | |
| 24053 | |
| 24054 > <Family> | |
| 24055 F.2 | |
| 24056 | |
| 24057 > <PC_uM> | |
| 24058 0.082000 | |
| 24059 | |
| 24060 > <TG_uM> | |
| 24061 0.028000 | |
| 24062 | |
| 24063 > <RL_uM> | |
| 24064 0.320000 | |
| 24065 | |
| 24066 > <set> | |
| 24067 1 | |
| 24068 | |
| 24069 $$$$ | |
| 24070 11-AH10639 | |
| 24071 Cerius2 12180216033D 1 1.00000 | |
| 24072 Structure written by MMmdl. | |
| 24073 36 37 0 0 0 0 0 0 0 0999 V2000 | |
| 24074 -3.1400 -0.0102 1.6977 N 0 0 0 0 0 0 | |
| 24075 -3.1308 -1.1256 0.9731 C 0 0 0 0 0 0 | |
| 24076 -2.0587 -1.6085 0.3539 N 0 0 0 0 0 0 | |
| 24077 -0.9206 -0.9291 0.4715 C 0 0 0 0 0 0 | |
| 24078 -0.7934 0.2455 1.1937 C 0 0 0 0 0 0 | |
| 24079 -1.9812 0.6656 1.7891 C 0 0 0 0 0 0 | |
| 24080 0.1518 -1.4220 -0.1500 N 0 0 0 0 0 0 | |
| 24081 1.3708 -0.7832 -0.0854 C 0 0 0 0 0 0 | |
| 24082 1.4998 0.3959 0.6537 C 0 0 0 0 0 0 | |
| 24083 0.3981 0.9060 1.2843 N 0 0 0 0 0 0 | |
| 24084 -2.0110 1.7997 2.5914 N 0 0 0 0 0 0 | |
| 24085 -4.2956 -1.8183 0.8605 N 0 0 0 0 0 0 | |
| 24086 2.7108 1.2767 0.8853 C 0 0 0 0 0 0 | |
| 24087 2.9447 2.2747 -0.2502 C 0 0 0 0 0 0 | |
| 24088 3.9920 0.6046 1.3645 C 0 0 0 0 0 0 | |
| 24089 2.4148 -1.5499 -0.8748 C 0 0 0 0 0 0 | |
| 24090 3.2439 -2.4935 -0.0015 C 0 0 0 0 0 0 | |
| 24091 3.2556 -0.7699 -1.8786 C 0 0 0 0 0 0 | |
| 24092 -1.3483 2.5408 2.3811 H 0 0 0 0 0 0 | |
| 24093 -2.9123 2.0759 2.9648 H 0 0 0 0 0 0 | |
| 24094 -4.3249 -2.6699 0.3194 H 0 0 0 0 0 0 | |
| 24095 -5.1271 -1.4774 1.3205 H 0 0 0 0 0 0 | |
| 24096 2.4344 1.9113 1.7432 H 0 0 0 0 0 0 | |
| 24097 3.7374 2.9823 0.0166 H 0 0 0 0 0 0 | |
| 24098 2.0368 2.8556 -0.4496 H 0 0 0 0 0 0 | |
| 24099 3.2330 1.7971 -1.1862 H 0 0 0 0 0 0 | |
| 24100 4.6756 1.3541 1.7807 H 0 0 0 0 0 0 | |
| 24101 4.5382 0.1053 0.5659 H 0 0 0 0 0 0 | |
| 24102 3.7833 -0.1218 2.1569 H 0 0 0 0 0 0 | |
| 24103 1.8339 -2.2282 -1.5208 H 0 0 0 0 0 0 | |
| 24104 3.8862 -3.1277 -0.6225 H 0 0 0 0 0 0 | |
| 24105 2.5929 -3.1541 0.5826 H 0 0 0 0 0 0 | |
| 24106 3.8861 -1.9681 0.7048 H 0 0 0 0 0 0 | |
| 24107 3.7343 -1.4602 -2.5833 H 0 0 0 0 0 0 | |
| 24108 4.0610 -0.2035 -1.4139 H 0 0 0 0 0 0 | |
| 24109 2.6345 -0.0844 -2.4647 H 0 0 0 0 0 0 | |
| 24110 1 2 2 0 0 0 | |
| 24111 1 6 1 0 0 0 | |
| 24112 2 3 1 0 0 0 | |
| 24113 2 12 1 0 0 0 | |
| 24114 3 4 2 0 0 0 | |
| 24115 4 5 1 0 0 0 | |
| 24116 4 7 1 0 0 0 | |
| 24117 5 6 2 0 0 0 | |
| 24118 5 10 1 0 0 0 | |
| 24119 6 11 1 0 0 0 | |
| 24120 7 8 2 0 0 0 | |
| 24121 8 9 1 0 0 0 | |
| 24122 8 16 1 0 0 0 | |
| 24123 9 10 2 0 0 0 | |
| 24124 9 13 1 0 0 0 | |
| 24125 11 19 1 0 0 0 | |
| 24126 11 20 1 0 0 0 | |
| 24127 12 21 1 0 0 0 | |
| 24128 12 22 1 0 0 0 | |
| 24129 13 14 1 0 0 0 | |
| 24130 13 15 1 0 0 0 | |
| 24131 13 23 1 0 0 0 | |
| 24132 14 24 1 0 0 0 | |
| 24133 14 25 1 0 0 0 | |
| 24134 14 26 1 0 0 0 | |
| 24135 15 27 1 0 0 0 | |
| 24136 15 28 1 0 0 0 | |
| 24137 15 29 1 0 0 0 | |
| 24138 16 17 1 0 0 0 | |
| 24139 16 18 1 0 0 0 | |
| 24140 16 30 1 0 0 0 | |
| 24141 17 31 1 0 0 0 | |
| 24142 17 32 1 0 0 0 | |
| 24143 17 33 1 0 0 0 | |
| 24144 18 34 1 0 0 0 | |
| 24145 18 35 1 0 0 0 | |
| 24146 18 36 1 0 0 0 | |
| 24147 M END | |
| 24148 > <Name> | |
| 24149 11-AH10639 | |
| 24150 | |
| 24151 > <Family> | |
| 24152 F.2 | |
| 24153 | |
| 24154 > <PC_uM> | |
| 24155 0.200000 | |
| 24156 | |
| 24157 > <TG_uM> | |
| 24158 0.033000 | |
| 24159 | |
| 24160 > <RL_uM> | |
| 24161 1.100000 | |
| 24162 | |
| 24163 > <set> | |
| 24164 0 | |
| 24165 | |
| 24166 $$$$ | |
| 24167 11-AH2503 | |
| 24168 Cerius2 12180216033D 1 1.00000 | |
| 24169 Structure written by MMmdl. | |
| 24170 30 31 0 0 0 0 0 0 0 0999 V2000 | |
| 24171 -2.6096 -0.0386 1.4586 N 0 0 0 0 0 0 | |
| 24172 -2.5669 -1.2118 0.8332 C 0 0 0 0 0 0 | |
| 24173 -1.4562 -1.7769 0.3715 N 0 0 0 0 0 0 | |
| 24174 -0.3111 -1.1249 0.5498 C 0 0 0 0 0 0 | |
| 24175 -0.2159 0.1131 1.1856 C 0 0 0 0 0 0 | |
| 24176 -1.4433 0.6120 1.6154 C 0 0 0 0 0 0 | |
| 24177 0.7954 -1.7134 0.0849 N 0 0 0 0 0 0 | |
| 24178 2.0007 -1.0898 0.2432 C 0 0 0 0 0 0 | |
| 24179 2.0939 0.1526 0.8683 C 0 0 0 0 0 0 | |
| 24180 0.9792 0.7600 1.3496 N 0 0 0 0 0 0 | |
| 24181 -1.5173 1.8115 2.3132 N 0 0 0 0 0 0 | |
| 24182 -3.7391 -1.8783 0.6565 N 0 0 0 0 0 0 | |
| 24183 3.3815 0.9085 1.0658 C 0 0 0 0 0 0 | |
| 24184 3.4365 2.1654 0.2082 C 0 0 0 0 0 0 | |
| 24185 3.1844 -1.8378 -0.3142 C 0 0 0 0 0 0 | |
| 24186 3.5849 -1.3458 -1.6964 C 0 0 0 0 0 0 | |
| 24187 -0.8102 2.5137 2.1143 H 0 0 0 0 0 0 | |
| 24188 -2.4421 2.1421 2.5647 H 0 0 0 0 0 0 | |
| 24189 -3.7447 -2.7718 0.1868 H 0 0 0 0 0 0 | |
| 24190 -4.5999 -1.4757 0.9971 H 0 0 0 0 0 0 | |
| 24191 4.2585 0.2915 0.8550 H 0 0 0 0 0 0 | |
| 24192 3.4566 1.1893 2.1236 H 0 0 0 0 0 0 | |
| 24193 4.3859 2.6876 0.3638 H 0 0 0 0 0 0 | |
| 24194 2.6266 2.8576 0.4624 H 0 0 0 0 0 0 | |
| 24195 3.3493 1.9260 -0.8565 H 0 0 0 0 0 0 | |
| 24196 2.9239 -2.9016 -0.3865 H 0 0 0 0 0 0 | |
| 24197 4.0321 -1.7928 0.3772 H 0 0 0 0 0 0 | |
| 24198 4.4110 -1.9487 -2.0866 H 0 0 0 0 0 0 | |
| 24199 3.9127 -0.3026 -1.6746 H 0 0 0 0 0 0 | |
| 24200 2.7485 -1.4200 -2.3998 H 0 0 0 0 0 0 | |
| 24201 1 2 2 0 0 0 | |
| 24202 1 6 1 0 0 0 | |
| 24203 2 3 1 0 0 0 | |
| 24204 2 12 1 0 0 0 | |
| 24205 3 4 2 0 0 0 | |
| 24206 4 5 1 0 0 0 | |
| 24207 4 7 1 0 0 0 | |
| 24208 5 6 2 0 0 0 | |
| 24209 5 10 1 0 0 0 | |
| 24210 6 11 1 0 0 0 | |
| 24211 7 8 2 0 0 0 | |
| 24212 8 9 1 0 0 0 | |
| 24213 8 15 1 0 0 0 | |
| 24214 9 10 2 0 0 0 | |
| 24215 9 13 1 0 0 0 | |
| 24216 11 17 1 0 0 0 | |
| 24217 11 18 1 0 0 0 | |
| 24218 12 19 1 0 0 0 | |
| 24219 12 20 1 0 0 0 | |
| 24220 13 14 1 0 0 0 | |
| 24221 13 21 1 0 0 0 | |
| 24222 13 22 1 0 0 0 | |
| 24223 14 23 1 0 0 0 | |
| 24224 14 24 1 0 0 0 | |
| 24225 14 25 1 0 0 0 | |
| 24226 15 16 1 0 0 0 | |
| 24227 15 26 1 0 0 0 | |
| 24228 15 27 1 0 0 0 | |
| 24229 16 28 1 0 0 0 | |
| 24230 16 29 1 0 0 0 | |
| 24231 16 30 1 0 0 0 | |
| 24232 M END | |
| 24233 > <Name> | |
| 24234 11-AH2503 | |
| 24235 | |
| 24236 > <Family> | |
| 24237 F.2 | |
| 24238 | |
| 24239 > <PC_uM> | |
| 24240 0.620000 | |
| 24241 | |
| 24242 > <TG_uM> | |
| 24243 1.000000 | |
| 24244 | |
| 24245 > <RL_uM> | |
| 24246 2.200000 | |
| 24247 | |
| 24248 > <set> | |
| 24249 1 | |
| 24250 | |
| 24251 $$$$ | |
| 24252 11-AH2501 | |
| 24253 Cerius2 12180216033D 1 1.00000 | |
| 24254 Structure written by MMmdl. | |
| 24255 48 49 0 0 0 0 0 0 0 0999 V2000 | |
| 24256 -4.3710 0.2178 2.3510 N 0 0 0 0 0 0 | |
| 24257 -4.4315 -0.8293 1.5328 C 0 0 0 0 0 0 | |
| 24258 -3.4657 -1.1809 0.6904 N 0 0 0 0 0 0 | |
| 24259 -2.3647 -0.4357 0.6667 C 0 0 0 0 0 0 | |
| 24260 -2.1742 0.6897 1.4690 C 0 0 0 0 0 0 | |
| 24261 -3.2559 0.9675 2.3013 C 0 0 0 0 0 0 | |
| 24262 -1.4022 -0.8099 -0.1819 N 0 0 0 0 0 0 | |
| 24263 -0.2475 -0.0827 -0.2460 C 0 0 0 0 0 0 | |
| 24264 -0.0635 1.0485 0.5478 C 0 0 0 0 0 0 | |
| 24265 -1.0295 1.4387 1.4173 N 0 0 0 0 0 0 | |
| 24266 -3.2064 2.0249 3.2015 N 0 0 0 0 0 0 | |
| 24267 -5.5571 -1.5918 1.5624 N 0 0 0 0 0 0 | |
| 24268 1.1758 1.9056 0.5269 C 0 0 0 0 0 0 | |
| 24269 0.7809 -0.5986 -1.2220 C 0 0 0 0 0 0 | |
| 24270 2.3072 1.3145 1.3703 C 0 0 0 0 0 0 | |
| 24271 3.5385 2.2222 1.3607 C 0 0 0 0 0 0 | |
| 24272 4.6745 1.6254 2.1910 C 0 0 0 0 0 0 | |
| 24273 5.9006 2.5240 2.1839 C 0 0 0 0 0 0 | |
| 24274 1.4010 -1.9165 -0.7465 C 0 0 0 0 0 0 | |
| 24275 2.4959 -2.3914 -1.7034 C 0 0 0 0 0 0 | |
| 24276 3.1151 -3.7065 -1.2311 C 0 0 0 0 0 0 | |
| 24277 4.2050 -4.1806 -2.1789 C 0 0 0 0 0 0 | |
| 24278 -2.6373 2.8285 2.9504 H 0 0 0 0 0 0 | |
| 24279 -4.0395 2.2004 3.7519 H 0 0 0 0 0 0 | |
| 24280 -5.6377 -2.3948 0.9561 H 0 0 0 0 0 0 | |
| 24281 -6.3084 -1.3506 2.1922 H 0 0 0 0 0 0 | |
| 24282 0.9174 2.8967 0.9233 H 0 0 0 0 0 0 | |
| 24283 1.4996 2.0826 -0.5045 H 0 0 0 0 0 0 | |
| 24284 1.5687 0.1368 -1.4066 H 0 0 0 0 0 0 | |
| 24285 0.2845 -0.7544 -2.1885 H 0 0 0 0 0 0 | |
| 24286 2.5860 0.3254 0.9914 H 0 0 0 0 0 0 | |
| 24287 1.9634 1.1708 2.4026 H 0 0 0 0 0 0 | |
| 24288 3.2712 3.2089 1.7581 H 0 0 0 0 0 0 | |
| 24289 3.8773 2.3700 0.3280 H 0 0 0 0 0 0 | |
| 24290 4.9481 0.6407 1.7944 H 0 0 0 0 0 0 | |
| 24291 4.3425 1.4780 3.2252 H 0 0 0 0 0 0 | |
| 24292 6.7009 2.0779 2.7825 H 0 0 0 0 0 0 | |
| 24293 5.6688 3.5073 2.6054 H 0 0 0 0 0 0 | |
| 24294 6.2769 2.6662 1.1658 H 0 0 0 0 0 0 | |
| 24295 0.6238 -2.6872 -0.6682 H 0 0 0 0 0 0 | |
| 24296 1.8213 -1.7932 0.2590 H 0 0 0 0 0 0 | |
| 24297 3.2767 -1.6246 -1.7776 H 0 0 0 0 0 0 | |
| 24298 2.0746 -2.5225 -2.7076 H 0 0 0 0 0 0 | |
| 24299 2.3401 -4.4784 -1.1591 H 0 0 0 0 0 0 | |
| 24300 3.5405 -3.5792 -0.2288 H 0 0 0 0 0 0 | |
| 24301 4.6337 -5.1225 -1.8227 H 0 0 0 0 0 0 | |
| 24302 5.0124 -3.4445 -2.2479 H 0 0 0 0 0 0 | |
| 24303 3.8054 -4.3479 -3.1841 H 0 0 0 0 0 0 | |
| 24304 1 2 2 0 0 0 | |
| 24305 1 6 1 0 0 0 | |
| 24306 2 3 1 0 0 0 | |
| 24307 2 12 1 0 0 0 | |
| 24308 3 4 2 0 0 0 | |
| 24309 4 5 1 0 0 0 | |
| 24310 4 7 1 0 0 0 | |
| 24311 5 6 2 0 0 0 | |
| 24312 5 10 1 0 0 0 | |
| 24313 6 11 1 0 0 0 | |
| 24314 7 8 2 0 0 0 | |
| 24315 8 9 1 0 0 0 | |
| 24316 8 14 1 0 0 0 | |
| 24317 9 10 2 0 0 0 | |
| 24318 9 13 1 0 0 0 | |
| 24319 11 23 1 0 0 0 | |
| 24320 11 24 1 0 0 0 | |
| 24321 12 25 1 0 0 0 | |
| 24322 12 26 1 0 0 0 | |
| 24323 13 15 1 0 0 0 | |
| 24324 13 27 1 0 0 0 | |
| 24325 13 28 1 0 0 0 | |
| 24326 14 19 1 0 0 0 | |
| 24327 14 29 1 0 0 0 | |
| 24328 14 30 1 0 0 0 | |
| 24329 15 16 1 0 0 0 | |
| 24330 15 31 1 0 0 0 | |
| 24331 15 32 1 0 0 0 | |
| 24332 16 17 1 0 0 0 | |
| 24333 16 33 1 0 0 0 | |
| 24334 16 34 1 0 0 0 | |
| 24335 17 18 1 0 0 0 | |
| 24336 17 35 1 0 0 0 | |
| 24337 17 36 1 0 0 0 | |
| 24338 18 37 1 0 0 0 | |
| 24339 18 38 1 0 0 0 | |
| 24340 18 39 1 0 0 0 | |
| 24341 19 20 1 0 0 0 | |
| 24342 19 40 1 0 0 0 | |
| 24343 19 41 1 0 0 0 | |
| 24344 20 21 1 0 0 0 | |
| 24345 20 42 1 0 0 0 | |
| 24346 20 43 1 0 0 0 | |
| 24347 21 22 1 0 0 0 | |
| 24348 21 44 1 0 0 0 | |
| 24349 21 45 1 0 0 0 | |
| 24350 22 46 1 0 0 0 | |
| 24351 22 47 1 0 0 0 | |
| 24352 22 48 1 0 0 0 | |
| 24353 M END | |
| 24354 > <Name> | |
| 24355 11-AH2501 | |
| 24356 | |
| 24357 > <Family> | |
| 24358 F.2 | |
| 24359 | |
| 24360 > <PC_uM> | |
| 24361 1.500000 | |
| 24362 | |
| 24363 > <TG_uM> | |
| 24364 0.170000 | |
| 24365 | |
| 24366 > <RL_uM> | |
| 24367 0.610000 | |
| 24368 | |
| 24369 > <set> | |
| 24370 2 | |
| 24371 | |
| 24372 $$$$ | |
| 24373 11-AH2504 | |
| 24374 Cerius2 12180216033D 1 1.00000 | |
| 24375 Structure written by MMmdl. | |
| 24376 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 24377 -3.6414 0.0335 2.3260 N 0 0 0 0 0 0 | |
| 24378 -3.9402 -0.9866 1.5264 C 0 0 0 0 0 0 | |
| 24379 -3.1099 -1.5037 0.6269 N 0 0 0 0 0 0 | |
| 24380 -1.9006 -0.9629 0.5193 C 0 0 0 0 0 0 | |
| 24381 -1.4581 0.1078 1.3005 C 0 0 0 0 0 0 | |
| 24382 -2.4082 0.5574 2.2134 C 0 0 0 0 0 0 | |
| 24383 -1.0858 -1.4925 -0.3989 N 0 0 0 0 0 0 | |
| 24384 0.1669 -0.9704 -0.5540 C 0 0 0 0 0 0 | |
| 24385 0.6134 0.0840 0.2473 C 0 0 0 0 0 0 | |
| 24386 -0.2049 0.6425 1.1737 N 0 0 0 0 0 0 | |
| 24387 -2.1468 1.6504 3.0304 N 0 0 0 0 0 0 | |
| 24388 -5.1797 -1.5350 1.6356 N 0 0 0 0 0 0 | |
| 24389 1.9493 0.6894 0.1611 C 0 0 0 0 0 0 | |
| 24390 1.0542 -1.5919 -1.6102 C 0 0 0 0 0 0 | |
| 24391 3.1047 0.0306 0.6388 C 0 0 0 0 0 0 | |
| 24392 4.3552 0.6499 0.5220 C 0 0 0 0 0 0 | |
| 24393 4.4680 1.9168 -0.0557 C 0 0 0 0 0 0 | |
| 24394 3.3357 2.5785 -0.5175 C 0 0 0 0 0 0 | |
| 24395 2.0859 1.9707 -0.4070 C 0 0 0 0 0 0 | |
| 24396 2.9042 -1.2045 1.2054 O 0 0 0 0 0 0 | |
| 24397 4.0513 -1.8950 1.6969 C 0 0 0 0 0 0 | |
| 24398 0.3136 -2.4524 -2.6277 C 0 0 0 0 0 0 | |
| 24399 -1.1801 1.8191 3.2943 H 0 0 0 0 0 0 | |
| 24400 -2.8624 1.9058 3.7016 H 0 0 0 0 0 0 | |
| 24401 -5.4415 -2.3099 1.0439 H 0 0 0 0 0 0 | |
| 24402 -5.8339 -1.1635 2.3088 H 0 0 0 0 0 0 | |
| 24403 1.8125 -2.2085 -1.1154 H 0 0 0 0 0 0 | |
| 24404 1.5710 -0.7983 -2.1622 H 0 0 0 0 0 0 | |
| 24405 5.2682 0.1767 0.8737 H 0 0 0 0 0 0 | |
| 24406 5.4456 2.3890 -0.1402 H 0 0 0 0 0 0 | |
| 24407 3.4240 3.5679 -0.9628 H 0 0 0 0 0 0 | |
| 24408 1.2068 2.5025 -0.7712 H 0 0 0 0 0 0 | |
| 24409 3.7121 -2.8509 2.1075 H 0 0 0 0 0 0 | |
| 24410 4.5304 -1.3355 2.5068 H 0 0 0 0 0 0 | |
| 24411 4.7566 -2.1114 0.8880 H 0 0 0 0 0 0 | |
| 24412 1.0139 -2.8361 -3.3767 H 0 0 0 0 0 0 | |
| 24413 -0.4577 -1.8749 -3.1484 H 0 0 0 0 0 0 | |
| 24414 -0.1680 -3.3117 -2.1490 H 0 0 0 0 0 0 | |
| 24415 1 2 2 0 0 0 | |
| 24416 1 6 1 0 0 0 | |
| 24417 2 3 1 0 0 0 | |
| 24418 2 12 1 0 0 0 | |
| 24419 3 4 2 0 0 0 | |
| 24420 4 5 1 0 0 0 | |
| 24421 4 7 1 0 0 0 | |
| 24422 5 6 2 0 0 0 | |
| 24423 5 10 1 0 0 0 | |
| 24424 6 11 1 0 0 0 | |
| 24425 7 8 2 0 0 0 | |
| 24426 8 9 1 0 0 0 | |
| 24427 8 14 1 0 0 0 | |
| 24428 9 10 2 0 0 0 | |
| 24429 9 13 1 0 0 0 | |
| 24430 11 23 1 0 0 0 | |
| 24431 11 24 1 0 0 0 | |
| 24432 12 25 1 0 0 0 | |
| 24433 12 26 1 0 0 0 | |
| 24434 13 15 2 0 0 0 | |
| 24435 13 19 1 0 0 0 | |
| 24436 14 22 1 0 0 0 | |
| 24437 14 27 1 0 0 0 | |
| 24438 14 28 1 0 0 0 | |
| 24439 15 16 1 0 0 0 | |
| 24440 15 20 1 0 0 0 | |
| 24441 16 17 2 0 0 0 | |
| 24442 16 29 1 0 0 0 | |
| 24443 17 18 1 0 0 0 | |
| 24444 17 30 1 0 0 0 | |
| 24445 18 19 2 0 0 0 | |
| 24446 18 31 1 0 0 0 | |
| 24447 19 32 1 0 0 0 | |
| 24448 20 21 1 0 0 0 | |
| 24449 21 33 1 0 0 0 | |
| 24450 21 34 1 0 0 0 | |
| 24451 21 35 1 0 0 0 | |
| 24452 22 36 1 0 0 0 | |
| 24453 22 37 1 0 0 0 | |
| 24454 22 38 1 0 0 0 | |
| 24455 M END | |
| 24456 > <Name> | |
| 24457 11-AH2504 | |
| 24458 | |
| 24459 > <Family> | |
| 24460 F.2 | |
| 24461 | |
| 24462 > <PC_uM> | |
| 24463 2.000000 | |
| 24464 | |
| 24465 > <TG_uM> | |
| 24466 0.018000 | |
| 24467 | |
| 24468 > <RL_uM> | |
| 24469 0.410000 | |
| 24470 | |
| 24471 > <set> | |
| 24472 2 | |
| 24473 | |
| 24474 $$$$ | |
| 24475 11-AH2497 | |
| 24476 Cerius2 12180216033D 1 1.00000 | |
| 24477 Structure written by MMmdl. | |
| 24478 56 59 0 0 0 0 0 0 0 0999 V2000 | |
| 24479 -4.0936 0.3748 0.1455 N 0 0 0 0 0 0 | |
| 24480 -3.9155 -0.7824 -0.4855 C 0 0 0 0 0 0 | |
| 24481 -2.7317 -1.3507 -0.6908 N 0 0 0 0 0 0 | |
| 24482 -1.6549 -0.7190 -0.2337 C 0 0 0 0 0 0 | |
| 24483 -1.7007 0.5032 0.4349 C 0 0 0 0 0 0 | |
| 24484 -2.9910 1.0060 0.5853 C 0 0 0 0 0 0 | |
| 24485 -0.4752 -1.3124 -0.4367 N 0 0 0 0 0 0 | |
| 24486 0.6663 -0.7158 0.0193 C 0 0 0 0 0 0 | |
| 24487 0.6220 0.5224 0.6610 C 0 0 0 0 0 0 | |
| 24488 -0.5708 1.1315 0.8817 N 0 0 0 0 0 0 | |
| 24489 -3.2167 2.1844 1.2855 N 0 0 0 0 0 0 | |
| 24490 -5.0188 -1.4285 -0.9480 N 0 0 0 0 0 0 | |
| 24491 1.8314 1.2819 1.1469 C 0 0 0 0 0 0 | |
| 24492 1.9411 -1.4818 -0.2513 C 0 0 0 0 0 0 | |
| 24493 2.4241 2.3225 0.1693 C 0 0 0 0 0 0 | |
| 24494 1.9293 -2.9318 0.2869 C 0 0 0 0 0 0 | |
| 24495 2.9603 1.7072 -1.1333 C 0 0 0 0 0 0 | |
| 24496 3.5765 2.7636 -2.0497 C 0 0 0 0 0 0 | |
| 24497 2.6000 3.8991 -2.3359 C 0 0 0 0 0 0 | |
| 24498 2.0770 4.5220 -1.0460 C 0 0 0 0 0 0 | |
| 24499 1.4478 3.4720 -0.1324 C 0 0 0 0 0 0 | |
| 24500 3.2027 -3.6847 -0.1435 C 0 0 0 0 0 0 | |
| 24501 4.4504 -3.2519 0.6265 C 0 0 0 0 0 0 | |
| 24502 4.2440 -3.3355 2.1352 C 0 0 0 0 0 0 | |
| 24503 3.0056 -2.5649 2.5794 C 0 0 0 0 0 0 | |
| 24504 1.7625 -3.0133 1.8152 C 0 0 0 0 0 0 | |
| 24505 -2.4791 2.8826 1.2819 H 0 0 0 0 0 0 | |
| 24506 -4.1733 2.5172 1.3343 H 0 0 0 0 0 0 | |
| 24507 -4.9214 -2.3077 -1.4352 H 0 0 0 0 0 0 | |
| 24508 -5.9316 -1.0194 -0.8107 H 0 0 0 0 0 0 | |
| 24509 2.6161 0.5941 1.4744 H 0 0 0 0 0 0 | |
| 24510 1.5384 1.8076 2.0665 H 0 0 0 0 0 0 | |
| 24511 2.8145 -0.9559 0.1339 H 0 0 0 0 0 0 | |
| 24512 2.0695 -1.5064 -1.3415 H 0 0 0 0 0 0 | |
| 24513 3.2851 2.7656 0.6896 H 0 0 0 0 0 0 | |
| 24514 1.0763 -3.4533 -0.1680 H 0 0 0 0 0 0 | |
| 24515 2.1526 1.2043 -1.6775 H 0 0 0 0 0 0 | |
| 24516 3.7207 0.9517 -0.9055 H 0 0 0 0 0 0 | |
| 24517 3.8860 2.2973 -2.9918 H 0 0 0 0 0 0 | |
| 24518 4.4818 3.1687 -1.5819 H 0 0 0 0 0 0 | |
| 24519 1.7568 3.5157 -2.9243 H 0 0 0 0 0 0 | |
| 24520 3.0919 4.6663 -2.9445 H 0 0 0 0 0 0 | |
| 24521 1.3367 5.2942 -1.2839 H 0 0 0 0 0 0 | |
| 24522 2.8999 5.0193 -0.5183 H 0 0 0 0 0 0 | |
| 24523 1.1329 3.9499 0.8031 H 0 0 0 0 0 0 | |
| 24524 0.5436 3.0874 -0.6182 H 0 0 0 0 0 0 | |
| 24525 3.3738 -3.5587 -1.2196 H 0 0 0 0 0 0 | |
| 24526 3.0471 -4.7591 0.0201 H 0 0 0 0 0 0 | |
| 24527 4.7238 -2.2269 0.3499 H 0 0 0 0 0 0 | |
| 24528 5.2957 -3.8873 0.3387 H 0 0 0 0 0 0 | |
| 24529 5.1275 -2.9428 2.6518 H 0 0 0 0 0 0 | |
| 24530 4.1430 -4.3868 2.4314 H 0 0 0 0 0 0 | |
| 24531 3.1700 -1.4923 2.4343 H 0 0 0 0 0 0 | |
| 24532 2.8476 -2.7141 3.6534 H 0 0 0 0 0 0 | |
| 24533 1.5465 -4.0559 2.0851 H 0 0 0 0 0 0 | |
| 24534 0.8973 -2.4297 2.1469 H 0 0 0 0 0 0 | |
| 24535 1 2 2 0 0 0 | |
| 24536 1 6 1 0 0 0 | |
| 24537 2 3 1 0 0 0 | |
| 24538 2 12 1 0 0 0 | |
| 24539 3 4 2 0 0 0 | |
| 24540 4 5 1 0 0 0 | |
| 24541 4 7 1 0 0 0 | |
| 24542 5 6 2 0 0 0 | |
| 24543 5 10 1 0 0 0 | |
| 24544 6 11 1 0 0 0 | |
| 24545 7 8 2 0 0 0 | |
| 24546 8 9 1 0 0 0 | |
| 24547 8 14 1 0 0 0 | |
| 24548 9 10 2 0 0 0 | |
| 24549 9 13 1 0 0 0 | |
| 24550 11 27 1 0 0 0 | |
| 24551 11 28 1 0 0 0 | |
| 24552 12 29 1 0 0 0 | |
| 24553 12 30 1 0 0 0 | |
| 24554 13 15 1 0 0 0 | |
| 24555 13 31 1 0 0 0 | |
| 24556 13 32 1 0 0 0 | |
| 24557 14 16 1 0 0 0 | |
| 24558 14 33 1 0 0 0 | |
| 24559 14 34 1 0 0 0 | |
| 24560 15 17 1 0 0 0 | |
| 24561 15 21 1 0 0 0 | |
| 24562 15 35 1 0 0 0 | |
| 24563 16 22 1 0 0 0 | |
| 24564 16 26 1 0 0 0 | |
| 24565 16 36 1 0 0 0 | |
| 24566 17 18 1 0 0 0 | |
| 24567 17 37 1 0 0 0 | |
| 24568 17 38 1 0 0 0 | |
| 24569 18 19 1 0 0 0 | |
| 24570 18 39 1 0 0 0 | |
| 24571 18 40 1 0 0 0 | |
| 24572 19 20 1 0 0 0 | |
| 24573 19 41 1 0 0 0 | |
| 24574 19 42 1 0 0 0 | |
| 24575 20 21 1 0 0 0 | |
| 24576 20 43 1 0 0 0 | |
| 24577 20 44 1 0 0 0 | |
| 24578 21 45 1 0 0 0 | |
| 24579 21 46 1 0 0 0 | |
| 24580 22 23 1 0 0 0 | |
| 24581 22 47 1 0 0 0 | |
| 24582 22 48 1 0 0 0 | |
| 24583 23 24 1 0 0 0 | |
| 24584 23 49 1 0 0 0 | |
| 24585 23 50 1 0 0 0 | |
| 24586 24 25 1 0 0 0 | |
| 24587 24 51 1 0 0 0 | |
| 24588 24 52 1 0 0 0 | |
| 24589 25 26 1 0 0 0 | |
| 24590 25 53 1 0 0 0 | |
| 24591 25 54 1 0 0 0 | |
| 24592 26 55 1 0 0 0 | |
| 24593 26 56 1 0 0 0 | |
| 24594 M END | |
| 24595 > <Name> | |
| 24596 11-AH2497 | |
| 24597 | |
| 24598 > <Family> | |
| 24599 F.2 | |
| 24600 | |
| 24601 > <PC_uM> | |
| 24602 >5 | |
| 24603 | |
| 24604 > <TG_uM> | |
| 24605 0.460000 | |
| 24606 | |
| 24607 > <RL_uM> | |
| 24608 >5 | |
| 24609 | |
| 24610 > <set> | |
| 24611 0 | |
| 24612 | |
| 24613 $$$$ | |
| 24614 11-AH2498 | |
| 24615 Cerius2 12180216033D 1 1.00000 | |
| 24616 Structure written by MMmdl. | |
| 24617 54 55 0 0 0 0 0 0 0 0999 V2000 | |
| 24618 -4.8356 0.2975 2.5158 N 0 0 0 0 0 0 | |
| 24619 -4.9174 -0.7232 1.6669 C 0 0 0 0 0 0 | |
| 24620 -3.9924 -1.0224 0.7611 N 0 0 0 0 0 0 | |
| 24621 -2.9124 -0.2489 0.7018 C 0 0 0 0 0 0 | |
| 24622 -2.7035 0.8542 1.5300 C 0 0 0 0 0 0 | |
| 24623 -3.7430 1.0766 2.4302 C 0 0 0 0 0 0 | |
| 24624 -1.9913 -0.5705 -0.2114 N 0 0 0 0 0 0 | |
| 24625 -0.8606 0.1890 -0.3161 C 0 0 0 0 0 0 | |
| 24626 -0.6585 1.2982 0.5041 C 0 0 0 0 0 0 | |
| 24627 -1.5822 1.6341 1.4396 N 0 0 0 0 0 0 | |
| 24628 -3.6682 2.1052 3.3617 N 0 0 0 0 0 0 | |
| 24629 -6.0212 -1.5153 1.7331 N 0 0 0 0 0 0 | |
| 24630 0.5546 2.1906 0.4393 C 0 0 0 0 0 0 | |
| 24631 1.7615 1.5954 1.1677 C 0 0 0 0 0 0 | |
| 24632 2.9598 2.5455 1.1271 C 0 0 0 0 0 0 | |
| 24633 4.1743 1.9373 1.8302 C 0 0 0 0 0 0 | |
| 24634 5.3705 2.8877 1.7955 C 0 0 0 0 0 0 | |
| 24635 6.5787 2.2879 2.4964 C 0 0 0 0 0 0 | |
| 24636 0.1245 -0.2708 -1.3620 C 0 0 0 0 0 0 | |
| 24637 0.8160 -1.5738 -0.9479 C 0 0 0 0 0 0 | |
| 24638 1.8914 -1.9788 -1.9573 C 0 0 0 0 0 0 | |
| 24639 2.5978 -3.2661 -1.5293 C 0 0 0 0 0 0 | |
| 24640 3.6787 -3.6667 -2.5326 C 0 0 0 0 0 0 | |
| 24641 4.3967 -4.9354 -2.1013 C 0 0 0 0 0 0 | |
| 24642 -3.1382 2.9330 3.1039 H 0 0 0 0 0 0 | |
| 24643 -4.4732 2.2392 3.9633 H 0 0 0 0 0 0 | |
| 24644 -6.1143 -2.3021 1.1079 H 0 0 0 0 0 0 | |
| 24645 -6.7406 -1.3149 2.4123 H 0 0 0 0 0 0 | |
| 24646 0.3001 3.1532 0.9026 H 0 0 0 0 0 0 | |
| 24647 0.7962 2.4262 -0.6032 H 0 0 0 0 0 0 | |
| 24648 2.0459 0.6405 0.7139 H 0 0 0 0 0 0 | |
| 24649 1.4963 1.3815 2.2107 H 0 0 0 0 0 0 | |
| 24650 2.6924 3.4938 1.6089 H 0 0 0 0 0 0 | |
| 24651 3.2149 2.7711 0.0845 H 0 0 0 0 0 0 | |
| 24652 4.4433 0.9906 1.3458 H 0 0 0 0 0 0 | |
| 24653 3.9183 1.7067 2.8714 H 0 0 0 0 0 0 | |
| 24654 5.1076 3.8351 2.2800 H 0 0 0 0 0 0 | |
| 24655 5.6344 3.1170 0.7565 H 0 0 0 0 0 0 | |
| 24656 7.4221 2.9845 2.4617 H 0 0 0 0 0 0 | |
| 24657 6.8884 1.3550 2.0145 H 0 0 0 0 0 0 | |
| 24658 6.3574 2.0753 3.5473 H 0 0 0 0 0 0 | |
| 24659 0.8724 0.4976 -1.5770 H 0 0 0 0 0 0 | |
| 24660 -0.4215 -0.4280 -2.3011 H 0 0 0 0 0 0 | |
| 24661 0.0740 -2.3777 -0.8608 H 0 0 0 0 0 0 | |
| 24662 1.2702 -1.4602 0.0439 H 0 0 0 0 0 0 | |
| 24663 2.6281 -1.1720 -2.0521 H 0 0 0 0 0 0 | |
| 24664 1.4348 -2.1183 -2.9448 H 0 0 0 0 0 0 | |
| 24665 1.8635 -4.0757 -1.4368 H 0 0 0 0 0 0 | |
| 24666 3.0494 -3.1253 -0.5396 H 0 0 0 0 0 0 | |
| 24667 4.4106 -2.8568 -2.6350 H 0 0 0 0 0 0 | |
| 24668 3.2292 -3.8252 -3.5198 H 0 0 0 0 0 0 | |
| 24669 5.1619 -5.2059 -2.8355 H 0 0 0 0 0 0 | |
| 24670 3.6973 -5.7728 -2.0154 H 0 0 0 0 0 0 | |
| 24671 4.8890 -4.7977 -1.1334 H 0 0 0 0 0 0 | |
| 24672 1 2 2 0 0 0 | |
| 24673 1 6 1 0 0 0 | |
| 24674 2 3 1 0 0 0 | |
| 24675 2 12 1 0 0 0 | |
| 24676 3 4 2 0 0 0 | |
| 24677 4 5 1 0 0 0 | |
| 24678 4 7 1 0 0 0 | |
| 24679 5 6 2 0 0 0 | |
| 24680 5 10 1 0 0 0 | |
| 24681 6 11 1 0 0 0 | |
| 24682 7 8 2 0 0 0 | |
| 24683 8 9 1 0 0 0 | |
| 24684 8 19 1 0 0 0 | |
| 24685 9 10 2 0 0 0 | |
| 24686 9 13 1 0 0 0 | |
| 24687 11 25 1 0 0 0 | |
| 24688 11 26 1 0 0 0 | |
| 24689 12 27 1 0 0 0 | |
| 24690 12 28 1 0 0 0 | |
| 24691 13 14 1 0 0 0 | |
| 24692 13 29 1 0 0 0 | |
| 24693 13 30 1 0 0 0 | |
| 24694 14 15 1 0 0 0 | |
| 24695 14 31 1 0 0 0 | |
| 24696 14 32 1 0 0 0 | |
| 24697 15 16 1 0 0 0 | |
| 24698 15 33 1 0 0 0 | |
| 24699 15 34 1 0 0 0 | |
| 24700 16 17 1 0 0 0 | |
| 24701 16 35 1 0 0 0 | |
| 24702 16 36 1 0 0 0 | |
| 24703 17 18 1 0 0 0 | |
| 24704 17 37 1 0 0 0 | |
| 24705 17 38 1 0 0 0 | |
| 24706 18 39 1 0 0 0 | |
| 24707 18 40 1 0 0 0 | |
| 24708 18 41 1 0 0 0 | |
| 24709 19 20 1 0 0 0 | |
| 24710 19 42 1 0 0 0 | |
| 24711 19 43 1 0 0 0 | |
| 24712 20 21 1 0 0 0 | |
| 24713 20 44 1 0 0 0 | |
| 24714 20 45 1 0 0 0 | |
| 24715 21 22 1 0 0 0 | |
| 24716 21 46 1 0 0 0 | |
| 24717 21 47 1 0 0 0 | |
| 24718 22 23 1 0 0 0 | |
| 24719 22 48 1 0 0 0 | |
| 24720 22 49 1 0 0 0 | |
| 24721 23 24 1 0 0 0 | |
| 24722 23 50 1 0 0 0 | |
| 24723 23 51 1 0 0 0 | |
| 24724 24 52 1 0 0 0 | |
| 24725 24 53 1 0 0 0 | |
| 24726 24 54 1 0 0 0 | |
| 24727 M END | |
| 24728 > <Name> | |
| 24729 11-AH2498 | |
| 24730 | |
| 24731 > <Family> | |
| 24732 F.2 | |
| 24733 | |
| 24734 > <PC_uM> | |
| 24735 >5 | |
| 24736 | |
| 24737 > <TG_uM> | |
| 24738 46.000000 | |
| 24739 | |
| 24740 > <RL_uM> | |
| 24741 >5 | |
| 24742 | |
| 24743 > <set> | |
| 24744 0 | |
| 24745 | |
| 24746 $$$$ | |
| 24747 12-4b | |
| 24748 Cerius2 12180216033D 1 1.00000 | |
| 24749 Structure written by MMmdl. | |
| 24750 47 51 0 0 0 0 0 0 0 0999 V2000 | |
| 24751 -2.5097 -2.6045 2.4388 N 0 0 0 0 0 0 | |
| 24752 -2.1941 -3.5352 3.3355 C 0 0 0 0 0 0 | |
| 24753 -0.9514 -3.8877 3.6478 N 0 0 0 0 0 0 | |
| 24754 0.0428 -3.2677 3.0202 C 0 0 0 0 0 0 | |
| 24755 -0.1498 -2.2692 2.0582 C 0 0 0 0 0 0 | |
| 24756 -1.4911 -1.9786 1.8229 C 0 0 0 0 0 0 | |
| 24757 1.2849 -3.6421 3.3471 N 0 0 0 0 0 0 | |
| 24758 2.3207 -3.0206 2.7219 C 0 0 0 0 0 0 | |
| 24759 2.1493 -2.0241 1.7751 C 0 0 0 0 0 0 | |
| 24760 0.8944 -1.6430 1.4275 N 0 0 0 0 0 0 | |
| 24761 3.3801 -1.4068 1.1207 C 0 0 0 0 0 0 | |
| 24762 -1.8565 -1.0477 0.8589 N 0 0 0 0 0 0 | |
| 24763 -3.2129 -4.1706 3.9741 N 0 0 0 0 0 0 | |
| 24764 3.1479 -0.1672 0.3132 N 0 0 0 0 0 0 | |
| 24765 3.0191 -0.3322 -1.0940 C 0 0 0 0 0 0 | |
| 24766 3.4677 0.6022 -2.0562 C 0 0 0 0 0 0 | |
| 24767 4.3302 1.9704 0.7120 C 0 0 0 0 0 0 | |
| 24768 3.3620 1.0179 1.0671 C 0 0 0 0 0 0 | |
| 24769 4.5491 3.1035 1.5207 C 0 0 0 0 0 0 | |
| 24770 3.8058 3.3081 2.6788 C 0 0 0 0 0 0 | |
| 24771 2.8336 2.3859 3.0367 C 0 0 0 0 0 0 | |
| 24772 2.6174 1.2581 2.2394 C 0 0 0 0 0 0 | |
| 24773 2.3547 -1.4778 -1.6007 C 0 0 0 0 0 0 | |
| 24774 2.1319 -1.6950 -2.9648 C 0 0 0 0 0 0 | |
| 24775 2.5583 -0.7584 -3.8860 C 0 0 0 0 0 0 | |
| 24776 3.2134 0.3802 -3.4345 C 0 0 0 0 0 0 | |
| 24777 4.2351 1.8714 -1.7528 C 0 0 0 0 0 0 | |
| 24778 5.1461 1.8006 -0.5377 C 0 0 0 0 0 0 | |
| 24779 3.3117 -3.3586 3.0147 H 0 0 0 0 0 0 | |
| 24780 3.8649 -2.1767 0.5045 H 0 0 0 0 0 0 | |
| 24781 4.1112 -1.1896 1.9137 H 0 0 0 0 0 0 | |
| 24782 -1.1983 -0.3006 0.6555 H 0 0 0 0 0 0 | |
| 24783 -2.8441 -0.8442 0.7593 H 0 0 0 0 0 0 | |
| 24784 -3.0110 -4.8830 4.6600 H 0 0 0 0 0 0 | |
| 24785 -4.1684 -3.9260 3.7590 H 0 0 0 0 0 0 | |
| 24786 5.3041 3.8394 1.2451 H 0 0 0 0 0 0 | |
| 24787 3.9814 4.1882 3.2944 H 0 0 0 0 0 0 | |
| 24788 2.2375 2.5395 3.9341 H 0 0 0 0 0 0 | |
| 24789 1.8298 0.5735 2.5437 H 0 0 0 0 0 0 | |
| 24790 1.9524 -2.2335 -0.9302 H 0 0 0 0 0 0 | |
| 24791 1.6095 -2.5910 -3.2946 H 0 0 0 0 0 0 | |
| 24792 2.3834 -0.9086 -4.9491 H 0 0 0 0 0 0 | |
| 24793 3.5457 1.1094 -4.1747 H 0 0 0 0 0 0 | |
| 24794 3.5205 2.7008 -1.6703 H 0 0 0 0 0 0 | |
| 24795 4.8820 2.0967 -2.6117 H 0 0 0 0 0 0 | |
| 24796 5.7142 0.8631 -0.4967 H 0 0 0 0 0 0 | |
| 24797 5.8870 2.6068 -0.6073 H 0 0 0 0 0 0 | |
| 24798 1 2 2 0 0 0 | |
| 24799 1 6 1 0 0 0 | |
| 24800 2 3 1 0 0 0 | |
| 24801 2 13 1 0 0 0 | |
| 24802 3 4 2 0 0 0 | |
| 24803 4 5 1 0 0 0 | |
| 24804 4 7 1 0 0 0 | |
| 24805 5 6 2 0 0 0 | |
| 24806 5 10 1 0 0 0 | |
| 24807 6 12 1 0 0 0 | |
| 24808 7 8 2 0 0 0 | |
| 24809 8 9 1 0 0 0 | |
| 24810 8 29 1 0 0 0 | |
| 24811 9 10 2 0 0 0 | |
| 24812 9 11 1 0 0 0 | |
| 24813 11 14 1 0 0 0 | |
| 24814 11 30 1 0 0 0 | |
| 24815 11 31 1 0 0 0 | |
| 24816 12 32 1 0 0 0 | |
| 24817 12 33 1 0 0 0 | |
| 24818 13 34 1 0 0 0 | |
| 24819 13 35 1 0 0 0 | |
| 24820 14 15 1 0 0 0 | |
| 24821 14 18 1 0 0 0 | |
| 24822 15 16 2 0 0 0 | |
| 24823 15 23 1 0 0 0 | |
| 24824 16 26 1 0 0 0 | |
| 24825 16 27 1 0 0 0 | |
| 24826 17 18 2 0 0 0 | |
| 24827 17 19 1 0 0 0 | |
| 24828 17 28 1 0 0 0 | |
| 24829 18 22 1 0 0 0 | |
| 24830 19 20 2 0 0 0 | |
| 24831 19 36 1 0 0 0 | |
| 24832 20 21 1 0 0 0 | |
| 24833 20 37 1 0 0 0 | |
| 24834 21 22 2 0 0 0 | |
| 24835 21 38 1 0 0 0 | |
| 24836 22 39 1 0 0 0 | |
| 24837 23 24 2 0 0 0 | |
| 24838 23 40 1 0 0 0 | |
| 24839 24 25 1 0 0 0 | |
| 24840 24 41 1 0 0 0 | |
| 24841 25 26 2 0 0 0 | |
| 24842 25 42 1 0 0 0 | |
| 24843 26 43 1 0 0 0 | |
| 24844 27 28 1 0 0 0 | |
| 24845 27 44 1 0 0 0 | |
| 24846 27 45 1 0 0 0 | |
| 24847 28 46 1 0 0 0 | |
| 24848 28 47 1 0 0 0 | |
| 24849 M END | |
| 24850 > <Name> | |
| 24851 12-4b | |
| 24852 | |
| 24853 > <Family> | |
| 24854 F.2 | |
| 24855 | |
| 24856 > <PC_uM> | |
| 24857 1.400000 | |
| 24858 | |
| 24859 > <TG_uM> | |
| 24860 0.910000 | |
| 24861 | |
| 24862 > <RL_uM> | |
| 24863 5.100000 | |
| 24864 | |
| 24865 > <set> | |
| 24866 0 | |
| 24867 | |
| 24868 $$$$ | |
| 24869 12-4d | |
| 24870 Cerius2 12180216033D 1 1.00000 | |
| 24871 Structure written by MMmdl. | |
| 24872 42 46 0 0 0 0 0 0 0 0999 V2000 | |
| 24873 -2.4859 -1.8495 2.7028 N 0 0 0 0 0 0 | |
| 24874 -2.5253 -3.1730 2.8315 C 0 0 0 0 0 0 | |
| 24875 -1.4725 -3.9733 2.6981 N 0 0 0 0 0 0 | |
| 24876 -0.3018 -3.4115 2.4142 C 0 0 0 0 0 0 | |
| 24877 -0.1217 -2.0327 2.2537 C 0 0 0 0 0 0 | |
| 24878 -1.2909 -1.2970 2.4289 C 0 0 0 0 0 0 | |
| 24879 0.7443 -4.2360 2.2847 N 0 0 0 0 0 0 | |
| 24880 1.9540 -3.6869 1.9917 C 0 0 0 0 0 0 | |
| 24881 2.1461 -2.3274 1.8146 C 0 0 0 0 0 0 | |
| 24882 1.0982 -1.4785 1.9650 N 0 0 0 0 0 0 | |
| 24883 3.5392 -1.7884 1.5315 C 0 0 0 0 0 0 | |
| 24884 -1.2944 0.0812 2.2546 N 0 0 0 0 0 0 | |
| 24885 -3.7250 -3.7459 3.1177 N 0 0 0 0 0 0 | |
| 24886 3.5430 -0.5966 0.6526 N 0 0 0 0 0 0 | |
| 24887 3.5351 -0.7580 -0.7482 C 0 0 0 0 0 0 | |
| 24888 3.6308 0.3940 -1.5545 C 0 0 0 0 0 0 | |
| 24889 3.6423 1.8016 0.3407 C 0 0 0 0 0 0 | |
| 24890 3.5415 0.6976 1.2111 C 0 0 0 0 0 0 | |
| 24891 3.6618 3.1181 0.8151 C 0 0 0 0 0 0 | |
| 24892 3.5681 3.3641 2.1802 C 0 0 0 0 0 0 | |
| 24893 3.4503 2.2948 3.0618 C 0 0 0 0 0 0 | |
| 24894 3.4347 0.9778 2.5819 C 0 0 0 0 0 0 | |
| 24895 3.4315 -1.9912 -1.4098 C 0 0 0 0 0 0 | |
| 24896 3.4348 -2.0704 -2.8093 C 0 0 0 0 0 0 | |
| 24897 3.5400 -0.9172 -3.5799 C 0 0 0 0 0 0 | |
| 24898 3.6378 0.3193 -2.9518 C 0 0 0 0 0 0 | |
| 24899 3.7290 1.6649 -1.0289 O 0 0 0 0 0 0 | |
| 24900 2.7761 -4.3927 1.9043 H 0 0 0 0 0 0 | |
| 24901 4.1621 -2.5766 1.0894 H 0 0 0 0 0 0 | |
| 24902 4.0332 -1.5896 2.4895 H 0 0 0 0 0 0 | |
| 24903 -0.4270 0.5795 2.4326 H 0 0 0 0 0 0 | |
| 24904 -2.1631 0.5708 2.4349 H 0 0 0 0 0 0 | |
| 24905 -3.7930 -4.7477 3.2216 H 0 0 0 0 0 0 | |
| 24906 -4.5440 -3.1653 3.2244 H 0 0 0 0 0 0 | |
| 24907 3.7461 3.9497 0.1189 H 0 0 0 0 0 0 | |
| 24908 3.5798 4.3855 2.5555 H 0 0 0 0 0 0 | |
| 24909 3.3649 2.4802 4.1316 H 0 0 0 0 0 0 | |
| 24910 3.3173 0.1897 3.3205 H 0 0 0 0 0 0 | |
| 24911 3.3378 -2.9284 -0.8688 H 0 0 0 0 0 0 | |
| 24912 3.3529 -3.0417 -3.2952 H 0 0 0 0 0 0 | |
| 24913 3.5430 -0.9820 -4.6662 H 0 0 0 0 0 0 | |
| 24914 3.7171 1.2256 -3.5483 H 0 0 0 0 0 0 | |
| 24915 1 2 2 0 0 0 | |
| 24916 1 6 1 0 0 0 | |
| 24917 2 3 1 0 0 0 | |
| 24918 2 13 1 0 0 0 | |
| 24919 3 4 2 0 0 0 | |
| 24920 4 5 1 0 0 0 | |
| 24921 4 7 1 0 0 0 | |
| 24922 5 6 2 0 0 0 | |
| 24923 5 10 1 0 0 0 | |
| 24924 6 12 1 0 0 0 | |
| 24925 7 8 2 0 0 0 | |
| 24926 8 9 1 0 0 0 | |
| 24927 8 28 1 0 0 0 | |
| 24928 9 10 2 0 0 0 | |
| 24929 9 11 1 0 0 0 | |
| 24930 11 14 1 0 0 0 | |
| 24931 11 29 1 0 0 0 | |
| 24932 11 30 1 0 0 0 | |
| 24933 12 31 1 0 0 0 | |
| 24934 12 32 1 0 0 0 | |
| 24935 13 33 1 0 0 0 | |
| 24936 13 34 1 0 0 0 | |
| 24937 14 15 1 0 0 0 | |
| 24938 14 18 1 0 0 0 | |
| 24939 15 16 2 0 0 0 | |
| 24940 15 23 1 0 0 0 | |
| 24941 16 26 1 0 0 0 | |
| 24942 16 27 1 0 0 0 | |
| 24943 17 18 2 0 0 0 | |
| 24944 17 19 1 0 0 0 | |
| 24945 17 27 1 0 0 0 | |
| 24946 18 22 1 0 0 0 | |
| 24947 19 20 2 0 0 0 | |
| 24948 19 35 1 0 0 0 | |
| 24949 20 21 1 0 0 0 | |
| 24950 20 36 1 0 0 0 | |
| 24951 21 22 2 0 0 0 | |
| 24952 21 37 1 0 0 0 | |
| 24953 22 38 1 0 0 0 | |
| 24954 23 24 2 0 0 0 | |
| 24955 23 39 1 0 0 0 | |
| 24956 24 25 1 0 0 0 | |
| 24957 24 40 1 0 0 0 | |
| 24958 25 26 2 0 0 0 | |
| 24959 25 41 1 0 0 0 | |
| 24960 26 42 1 0 0 0 | |
| 24961 M END | |
| 24962 > <Name> | |
| 24963 12-4d | |
| 24964 | |
| 24965 > <Family> | |
| 24966 F.2 | |
| 24967 | |
| 24968 > <PC_uM> | |
| 24969 3.400000 | |
| 24970 | |
| 24971 > <TG_uM> | |
| 24972 2.200000 | |
| 24973 | |
| 24974 > <RL_uM> | |
| 24975 13.000000 | |
| 24976 | |
| 24977 > <set> | |
| 24978 2 | |
| 24979 | |
| 24980 $$$$ | |
| 24981 12-4g | |
| 24982 Cerius2 12180216033D 1 1.00000 | |
| 24983 Structure written by MMmdl. | |
| 24984 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 24985 -3.5846 -2.0155 3.0483 N 0 0 0 0 0 0 | |
| 24986 -3.5740 -3.2890 2.6622 C 0 0 0 0 0 0 | |
| 24987 -2.4801 -3.9635 2.3254 N 0 0 0 0 0 0 | |
| 24988 -1.3176 -3.3225 2.3830 C 0 0 0 0 0 0 | |
| 24989 -1.1861 -1.9843 2.7746 C 0 0 0 0 0 0 | |
| 24990 -2.4007 -1.3784 3.0874 C 0 0 0 0 0 0 | |
| 24991 -0.2314 -4.0258 2.0439 N 0 0 0 0 0 0 | |
| 24992 0.9720 -3.3943 2.0860 C 0 0 0 0 0 0 | |
| 24993 1.1193 -2.0716 2.4668 C 0 0 0 0 0 0 | |
| 24994 0.0283 -1.3489 2.8281 N 0 0 0 0 0 0 | |
| 24995 2.4921 -1.4219 2.4914 C 0 0 0 0 0 0 | |
| 24996 -2.4444 -0.0645 3.5381 N 0 0 0 0 0 0 | |
| 24997 -4.7637 -3.9459 2.6103 N 0 0 0 0 0 0 | |
| 24998 2.6515 -0.3747 1.4462 N 0 0 0 0 0 0 | |
| 24999 2.6111 -0.7945 0.0938 C 0 0 0 0 0 0 | |
| 25000 1.9631 -0.0024 -0.8720 C 0 0 0 0 0 0 | |
| 25001 2.1636 1.4796 3.0125 C 0 0 0 0 0 0 | |
| 25002 2.8273 0.9593 1.8897 C 0 0 0 0 0 0 | |
| 25003 2.3537 2.8038 3.4264 C 0 0 0 0 0 0 | |
| 25004 3.2129 3.6409 2.7222 C 0 0 0 0 0 0 | |
| 25005 3.8810 3.1545 1.6038 C 0 0 0 0 0 0 | |
| 25006 3.6876 1.8306 1.1945 C 0 0 0 0 0 0 | |
| 25007 3.1928 -1.9940 -0.3469 C 0 0 0 0 0 0 | |
| 25008 3.1216 -2.3893 -1.6886 C 0 0 0 0 0 0 | |
| 25009 2.4685 -1.5892 -2.6204 C 0 0 0 0 0 0 | |
| 25010 1.8903 -0.3923 -2.2130 C 0 0 0 0 0 0 | |
| 25011 1.8257 -4.0015 1.7962 H 0 0 0 0 0 0 | |
| 25012 3.2778 -2.1801 2.3911 H 0 0 0 0 0 0 | |
| 25013 2.6509 -1.0253 3.5023 H 0 0 0 0 0 0 | |
| 25014 -1.7175 0.5663 3.2131 H 0 0 0 0 0 0 | |
| 25015 -3.3607 0.3326 3.7119 H 0 0 0 0 0 0 | |
| 25016 -4.7928 -4.9141 2.3255 H 0 0 0 0 0 0 | |
| 25017 -5.6139 -3.4623 2.8601 H 0 0 0 0 0 0 | |
| 25018 1.4839 0.9308 -0.5803 H 0 0 0 0 0 0 | |
| 25019 1.4567 0.8735 3.5753 H 0 0 0 0 0 0 | |
| 25020 1.8195 3.1801 4.2971 H 0 0 0 0 0 0 | |
| 25021 3.3575 4.6712 3.0412 H 0 0 0 0 0 0 | |
| 25022 4.5552 3.8017 1.0459 H 0 0 0 0 0 0 | |
| 25023 4.2380 1.4770 0.3237 H 0 0 0 0 0 0 | |
| 25024 3.7440 -2.6385 0.3340 H 0 0 0 0 0 0 | |
| 25025 3.5845 -3.3230 -2.0036 H 0 0 0 0 0 0 | |
| 25026 2.4153 -1.8953 -3.6634 H 0 0 0 0 0 0 | |
| 25027 1.3768 0.2403 -2.9347 H 0 0 0 0 0 0 | |
| 25028 1 2 2 0 0 0 | |
| 25029 1 6 1 0 0 0 | |
| 25030 2 3 1 0 0 0 | |
| 25031 2 13 1 0 0 0 | |
| 25032 3 4 2 0 0 0 | |
| 25033 4 5 1 0 0 0 | |
| 25034 4 7 1 0 0 0 | |
| 25035 5 6 2 0 0 0 | |
| 25036 5 10 1 0 0 0 | |
| 25037 6 12 1 0 0 0 | |
| 25038 7 8 2 0 0 0 | |
| 25039 8 9 1 0 0 0 | |
| 25040 8 27 1 0 0 0 | |
| 25041 9 10 2 0 0 0 | |
| 25042 9 11 1 0 0 0 | |
| 25043 11 14 1 0 0 0 | |
| 25044 11 28 1 0 0 0 | |
| 25045 11 29 1 0 0 0 | |
| 25046 12 30 1 0 0 0 | |
| 25047 12 31 1 0 0 0 | |
| 25048 13 32 1 0 0 0 | |
| 25049 13 33 1 0 0 0 | |
| 25050 14 15 1 0 0 0 | |
| 25051 14 18 1 0 0 0 | |
| 25052 15 16 2 0 0 0 | |
| 25053 15 23 1 0 0 0 | |
| 25054 16 26 1 0 0 0 | |
| 25055 16 34 1 0 0 0 | |
| 25056 17 18 2 0 0 0 | |
| 25057 17 19 1 0 0 0 | |
| 25058 17 35 1 0 0 0 | |
| 25059 18 22 1 0 0 0 | |
| 25060 19 20 2 0 0 0 | |
| 25061 19 36 1 0 0 0 | |
| 25062 20 21 1 0 0 0 | |
| 25063 20 37 1 0 0 0 | |
| 25064 21 22 2 0 0 0 | |
| 25065 21 38 1 0 0 0 | |
| 25066 22 39 1 0 0 0 | |
| 25067 23 24 2 0 0 0 | |
| 25068 23 40 1 0 0 0 | |
| 25069 24 25 1 0 0 0 | |
| 25070 24 41 1 0 0 0 | |
| 25071 25 26 2 0 0 0 | |
| 25072 25 42 1 0 0 0 | |
| 25073 26 43 1 0 0 0 | |
| 25074 M END | |
| 25075 > <Name> | |
| 25076 12-4g | |
| 25077 | |
| 25078 > <Family> | |
| 25079 F.2 | |
| 25080 | |
| 25081 > <PC_uM> | |
| 25082 4.900000 | |
| 25083 | |
| 25084 > <TG_uM> | |
| 25085 1.300000 | |
| 25086 | |
| 25087 > <RL_uM> | |
| 25088 4.000000 | |
| 25089 | |
| 25090 > <set> | |
| 25091 0 | |
| 25092 | |
| 25093 $$$$ | |
| 25094 12-4c | |
| 25095 Cerius2 12180216033D 1 1.00000 | |
| 25096 Structure written by MMmdl. | |
| 25097 44 48 0 0 0 0 0 0 0 0999 V2000 | |
| 25098 -2.5029 -1.9713 2.6431 N 0 0 0 0 0 0 | |
| 25099 -2.4620 -3.2670 2.9419 C 0 0 0 0 0 0 | |
| 25100 -1.3620 -4.0121 2.9077 N 0 0 0 0 0 0 | |
| 25101 -0.2272 -3.4218 2.5462 C 0 0 0 0 0 0 | |
| 25102 -0.1309 -2.0675 2.2057 C 0 0 0 0 0 0 | |
| 25103 -1.3431 -1.3874 2.2928 C 0 0 0 0 0 0 | |
| 25104 0.8670 -4.1914 2.5198 N 0 0 0 0 0 0 | |
| 25105 2.0415 -3.6131 2.1511 C 0 0 0 0 0 0 | |
| 25106 2.1520 -2.2790 1.7964 C 0 0 0 0 0 0 | |
| 25107 1.0537 -1.4836 1.8380 N 0 0 0 0 0 0 | |
| 25108 3.5166 -1.7115 1.4318 C 0 0 0 0 0 0 | |
| 25109 -1.4307 -0.0456 1.9444 N 0 0 0 0 0 0 | |
| 25110 -3.6255 -3.8697 3.3059 N 0 0 0 0 0 0 | |
| 25111 3.4651 -0.5011 0.5696 N 0 0 0 0 0 0 | |
| 25112 3.4238 -0.6789 -0.8354 C 0 0 0 0 0 0 | |
| 25113 3.6297 0.4347 -1.6745 C 0 0 0 0 0 0 | |
| 25114 3.7226 1.9158 0.3930 C 0 0 0 0 0 0 | |
| 25115 3.5090 0.7723 1.1887 C 0 0 0 0 0 0 | |
| 25116 3.7843 3.1991 0.9708 C 0 0 0 0 0 0 | |
| 25117 3.6142 3.3680 2.3398 C 0 0 0 0 0 0 | |
| 25118 3.3795 2.2573 3.1381 C 0 0 0 0 0 0 | |
| 25119 3.3254 0.9791 2.5681 C 0 0 0 0 0 0 | |
| 25120 3.1661 -1.9124 -1.4612 C 0 0 0 0 0 0 | |
| 25121 3.1323 -2.0405 -2.8556 C 0 0 0 0 0 0 | |
| 25122 3.3533 -0.9344 -3.6640 C 0 0 0 0 0 0 | |
| 25123 3.6020 0.3000 -3.0763 C 0 0 0 0 0 0 | |
| 25124 3.9327 1.7935 -1.0952 C 0 0 0 0 0 0 | |
| 25125 2.9054 -4.2730 2.1511 H 0 0 0 0 0 0 | |
| 25126 4.1165 -2.4887 0.9396 H 0 0 0 0 0 0 | |
| 25127 4.0721 -1.5200 2.3584 H 0 0 0 0 0 0 | |
| 25128 -0.5953 0.5226 2.0535 H 0 0 0 0 0 0 | |
| 25129 -2.3277 0.4095 2.0675 H 0 0 0 0 0 0 | |
| 25130 -3.6330 -4.8514 3.5406 H 0 0 0 0 0 0 | |
| 25131 -4.4783 -3.3304 3.3408 H 0 0 0 0 0 0 | |
| 25132 3.9659 4.0730 0.3456 H 0 0 0 0 0 0 | |
| 25133 3.6589 4.3619 2.7805 H 0 0 0 0 0 0 | |
| 25134 3.2316 2.3784 4.2099 H 0 0 0 0 0 0 | |
| 25135 3.1093 0.1562 3.2446 H 0 0 0 0 0 0 | |
| 25136 2.9678 -2.8150 -0.8899 H 0 0 0 0 0 0 | |
| 25137 2.9293 -3.0113 -3.3050 H 0 0 0 0 0 0 | |
| 25138 3.3302 -1.0322 -4.7476 H 0 0 0 0 0 0 | |
| 25139 3.7774 1.1668 -3.7131 H 0 0 0 0 0 0 | |
| 25140 3.2888 2.5296 -1.5937 H 0 0 0 0 0 0 | |
| 25141 4.9791 2.0377 -1.3173 H 0 0 0 0 0 0 | |
| 25142 1 2 2 0 0 0 | |
| 25143 1 6 1 0 0 0 | |
| 25144 2 3 1 0 0 0 | |
| 25145 2 13 1 0 0 0 | |
| 25146 3 4 2 0 0 0 | |
| 25147 4 5 1 0 0 0 | |
| 25148 4 7 1 0 0 0 | |
| 25149 5 6 2 0 0 0 | |
| 25150 5 10 1 0 0 0 | |
| 25151 6 12 1 0 0 0 | |
| 25152 7 8 2 0 0 0 | |
| 25153 8 9 1 0 0 0 | |
| 25154 8 28 1 0 0 0 | |
| 25155 9 10 2 0 0 0 | |
| 25156 9 11 1 0 0 0 | |
| 25157 11 14 1 0 0 0 | |
| 25158 11 29 1 0 0 0 | |
| 25159 11 30 1 0 0 0 | |
| 25160 12 31 1 0 0 0 | |
| 25161 12 32 1 0 0 0 | |
| 25162 13 33 1 0 0 0 | |
| 25163 13 34 1 0 0 0 | |
| 25164 14 15 1 0 0 0 | |
| 25165 14 18 1 0 0 0 | |
| 25166 15 16 2 0 0 0 | |
| 25167 15 23 1 0 0 0 | |
| 25168 16 26 1 0 0 0 | |
| 25169 16 27 1 0 0 0 | |
| 25170 17 18 2 0 0 0 | |
| 25171 17 19 1 0 0 0 | |
| 25172 17 27 1 0 0 0 | |
| 25173 18 22 1 0 0 0 | |
| 25174 19 20 2 0 0 0 | |
| 25175 19 35 1 0 0 0 | |
| 25176 20 21 1 0 0 0 | |
| 25177 20 36 1 0 0 0 | |
| 25178 21 22 2 0 0 0 | |
| 25179 21 37 1 0 0 0 | |
| 25180 22 38 1 0 0 0 | |
| 25181 23 24 2 0 0 0 | |
| 25182 23 39 1 0 0 0 | |
| 25183 24 25 1 0 0 0 | |
| 25184 24 40 1 0 0 0 | |
| 25185 25 26 2 0 0 0 | |
| 25186 25 41 1 0 0 0 | |
| 25187 26 42 1 0 0 0 | |
| 25188 27 43 1 0 0 0 | |
| 25189 27 44 1 0 0 0 | |
| 25190 M END | |
| 25191 > <Name> | |
| 25192 12-4c | |
| 25193 | |
| 25194 > <Family> | |
| 25195 F.2 | |
| 25196 | |
| 25197 > <PC_uM> | |
| 25198 0.042000 | |
| 25199 | |
| 25200 > <TG_uM> | |
| 25201 0.029000 | |
| 25202 | |
| 25203 > <RL_uM> | |
| 25204 0.027000 | |
| 25205 | |
| 25206 > <set> | |
| 25207 1 | |
| 25208 | |
| 25209 $$$$ | |
| 25210 12-4e | |
| 25211 Cerius2 12180216033D 1 1.00000 | |
| 25212 Structure written by MMmdl. | |
| 25213 42 46 0 0 0 0 0 0 0 0999 V2000 | |
| 25214 -2.4976 -2.0501 2.3927 N 0 0 0 0 0 0 | |
| 25215 -2.3898 -3.2644 2.9254 C 0 0 0 0 0 0 | |
| 25216 -1.2506 -3.9409 3.0297 N 0 0 0 0 0 0 | |
| 25217 -0.1452 -3.3646 2.5684 C 0 0 0 0 0 0 | |
| 25218 -0.1180 -2.0919 1.9851 C 0 0 0 0 0 0 | |
| 25219 -1.3670 -1.4769 1.9429 C 0 0 0 0 0 0 | |
| 25220 0.9890 -4.0647 2.6859 N 0 0 0 0 0 0 | |
| 25221 2.1361 -3.4977 2.2258 C 0 0 0 0 0 0 | |
| 25222 2.1803 -2.2431 1.6413 C 0 0 0 0 0 0 | |
| 25223 1.0387 -1.5202 1.5204 N 0 0 0 0 0 0 | |
| 25224 3.5217 -1.6862 1.1806 C 0 0 0 0 0 0 | |
| 25225 -1.5238 -0.2289 1.3532 N 0 0 0 0 0 0 | |
| 25226 -3.5223 -3.8539 3.3939 N 0 0 0 0 0 0 | |
| 25227 3.4379 -0.4415 0.3654 N 0 0 0 0 0 0 | |
| 25228 3.3543 -0.5927 -1.0468 C 0 0 0 0 0 0 | |
| 25229 3.6925 0.4617 -1.9213 C 0 0 0 0 0 0 | |
| 25230 3.9103 1.9844 0.3798 C 0 0 0 0 0 0 | |
| 25231 3.5531 0.7980 1.0542 C 0 0 0 0 0 0 | |
| 25232 4.0153 3.2072 1.0700 C 0 0 0 0 0 0 | |
| 25233 3.7582 3.2827 2.4342 C 0 0 0 0 0 0 | |
| 25234 3.3911 2.1350 3.1179 C 0 0 0 0 0 0 | |
| 25235 3.2881 0.9162 2.4365 C 0 0 0 0 0 0 | |
| 25236 2.9043 -1.7886 -1.6483 C 0 0 0 0 0 0 | |
| 25237 2.8141 -1.9405 -3.0373 C 0 0 0 0 0 0 | |
| 25238 3.1659 -0.8939 -3.8741 C 0 0 0 0 0 0 | |
| 25239 3.6023 0.3032 -3.3177 C 0 0 0 0 0 0 | |
| 25240 4.2995 2.0365 -1.3561 S 0 0 0 0 0 0 | |
| 25241 3.0347 -4.0975 2.3464 H 0 0 0 0 0 0 | |
| 25242 4.0572 -2.4647 0.6198 H 0 0 0 0 0 0 | |
| 25243 4.1558 -1.5290 2.0633 H 0 0 0 0 0 0 | |
| 25244 -0.7238 0.3976 1.3635 H 0 0 0 0 0 0 | |
| 25245 -2.4468 0.1884 1.3898 H 0 0 0 0 0 0 | |
| 25246 -3.4777 -4.7755 3.8034 H 0 0 0 0 0 0 | |
| 25247 -4.4044 -3.3673 3.3287 H 0 0 0 0 0 0 | |
| 25248 4.3013 4.1170 0.5436 H 0 0 0 0 0 0 | |
| 25249 3.8400 4.2332 2.9569 H 0 0 0 0 0 0 | |
| 25250 3.1753 2.1799 4.1842 H 0 0 0 0 0 0 | |
| 25251 2.9646 0.0637 3.0287 H 0 0 0 0 0 0 | |
| 25252 2.5851 -2.6407 -1.0539 H 0 0 0 0 0 0 | |
| 25253 2.4609 -2.8807 -3.4581 H 0 0 0 0 0 0 | |
| 25254 3.0981 -1.0051 -4.9542 H 0 0 0 0 0 0 | |
| 25255 3.8754 1.1189 -3.9862 H 0 0 0 0 0 0 | |
| 25256 1 2 2 0 0 0 | |
| 25257 1 6 1 0 0 0 | |
| 25258 2 3 1 0 0 0 | |
| 25259 2 13 1 0 0 0 | |
| 25260 3 4 2 0 0 0 | |
| 25261 4 5 1 0 0 0 | |
| 25262 4 7 1 0 0 0 | |
| 25263 5 6 2 0 0 0 | |
| 25264 5 10 1 0 0 0 | |
| 25265 6 12 1 0 0 0 | |
| 25266 7 8 2 0 0 0 | |
| 25267 8 9 1 0 0 0 | |
| 25268 8 28 1 0 0 0 | |
| 25269 9 10 2 0 0 0 | |
| 25270 9 11 1 0 0 0 | |
| 25271 11 14 1 0 0 0 | |
| 25272 11 29 1 0 0 0 | |
| 25273 11 30 1 0 0 0 | |
| 25274 12 31 1 0 0 0 | |
| 25275 12 32 1 0 0 0 | |
| 25276 13 33 1 0 0 0 | |
| 25277 13 34 1 0 0 0 | |
| 25278 14 15 1 0 0 0 | |
| 25279 14 18 1 0 0 0 | |
| 25280 15 16 2 0 0 0 | |
| 25281 15 23 1 0 0 0 | |
| 25282 16 26 1 0 0 0 | |
| 25283 16 27 1 0 0 0 | |
| 25284 17 18 2 0 0 0 | |
| 25285 17 19 1 0 0 0 | |
| 25286 17 27 1 0 0 0 | |
| 25287 18 22 1 0 0 0 | |
| 25288 19 20 2 0 0 0 | |
| 25289 19 35 1 0 0 0 | |
| 25290 20 21 1 0 0 0 | |
| 25291 20 36 1 0 0 0 | |
| 25292 21 22 2 0 0 0 | |
| 25293 21 37 1 0 0 0 | |
| 25294 22 38 1 0 0 0 | |
| 25295 23 24 2 0 0 0 | |
| 25296 23 39 1 0 0 0 | |
| 25297 24 25 1 0 0 0 | |
| 25298 24 40 1 0 0 0 | |
| 25299 25 26 2 0 0 0 | |
| 25300 25 41 1 0 0 0 | |
| 25301 26 42 1 0 0 0 | |
| 25302 M END | |
| 25303 > <Name> | |
| 25304 12-4e | |
| 25305 | |
| 25306 > <Family> | |
| 25307 F.2 | |
| 25308 | |
| 25309 > <PC_uM> | |
| 25310 0.120000 | |
| 25311 | |
| 25312 > <TG_uM> | |
| 25313 0.110000 | |
| 25314 | |
| 25315 > <RL_uM> | |
| 25316 0.200000 | |
| 25317 | |
| 25318 > <set> | |
| 25319 0 | |
| 25320 | |
| 25321 $$$$ | |
| 25322 12-4f | |
| 25323 Cerius2 12180216033D 1 1.00000 | |
| 25324 Structure written by MMmdl. | |
| 25325 41 45 0 0 0 0 0 0 0 0999 V2000 | |
| 25326 -4.0240 0.3718 1.7708 N 0 0 0 0 0 0 | |
| 25327 -4.3013 -0.0766 0.5494 C 0 0 0 0 0 0 | |
| 25328 -3.4413 -0.0785 -0.4640 N 0 0 0 0 0 0 | |
| 25329 -2.2228 0.4035 -0.2410 C 0 0 0 0 0 0 | |
| 25330 -1.8002 0.9034 0.9966 C 0 0 0 0 0 0 | |
| 25331 -2.7820 0.8414 1.9824 C 0 0 0 0 0 0 | |
| 25332 -1.3774 0.4009 -1.2780 N 0 0 0 0 0 0 | |
| 25333 -0.1231 0.8880 -1.0789 C 0 0 0 0 0 0 | |
| 25334 0.3112 1.3791 0.1398 C 0 0 0 0 0 0 | |
| 25335 -0.5355 1.3963 1.1996 N 0 0 0 0 0 0 | |
| 25336 1.7028 1.9244 0.3225 C 0 0 0 0 0 0 | |
| 25337 -2.5429 1.3461 3.2549 N 0 0 0 0 0 0 | |
| 25338 -5.5507 -0.5630 0.3221 N 0 0 0 0 0 0 | |
| 25339 2.7238 0.8910 0.1568 N 0 0 0 0 0 0 | |
| 25340 3.0453 -0.0531 1.1187 C 0 0 0 0 0 0 | |
| 25341 4.0751 -0.8375 0.5963 C 0 0 0 0 0 0 | |
| 25342 4.3793 -0.3395 -0.7086 C 0 0 0 0 0 0 | |
| 25343 3.5309 0.7420 -0.9593 C 0 0 0 0 0 0 | |
| 25344 5.3129 -0.7181 -1.6981 C 0 0 0 0 0 0 | |
| 25345 5.3737 -0.0105 -2.9022 C 0 0 0 0 0 0 | |
| 25346 4.5218 1.0640 -3.1308 C 0 0 0 0 0 0 | |
| 25347 3.5885 1.4595 -2.1677 C 0 0 0 0 0 0 | |
| 25348 2.5151 -0.2841 2.4001 C 0 0 0 0 0 0 | |
| 25349 3.0465 -1.3327 3.1567 C 0 0 0 0 0 0 | |
| 25350 4.0721 -2.1272 2.6563 C 0 0 0 0 0 0 | |
| 25351 4.5939 -1.8907 1.3806 C 0 0 0 0 0 0 | |
| 25352 0.5252 0.8695 -1.9504 H 0 0 0 0 0 0 | |
| 25353 1.8284 2.3452 1.3270 H 0 0 0 0 0 0 | |
| 25354 1.8897 2.7362 -0.3867 H 0 0 0 0 0 0 | |
| 25355 -1.5865 1.3221 3.5973 H 0 0 0 0 0 0 | |
| 25356 -3.2830 1.2379 3.9393 H 0 0 0 0 0 0 | |
| 25357 -5.7976 -0.9094 -0.5933 H 0 0 0 0 0 0 | |
| 25358 -6.2282 -0.5717 1.0704 H 0 0 0 0 0 0 | |
| 25359 5.9856 -1.5563 -1.5285 H 0 0 0 0 0 0 | |
| 25360 6.0942 -0.3038 -3.6641 H 0 0 0 0 0 0 | |
| 25361 4.5810 1.6070 -4.0736 H 0 0 0 0 0 0 | |
| 25362 2.9319 2.3026 -2.3678 H 0 0 0 0 0 0 | |
| 25363 1.7115 0.3271 2.8044 H 0 0 0 0 0 0 | |
| 25364 2.6497 -1.5291 4.1523 H 0 0 0 0 0 0 | |
| 25365 4.4735 -2.9395 3.2604 H 0 0 0 0 0 0 | |
| 25366 5.3972 -2.5177 0.9993 H 0 0 0 0 0 0 | |
| 25367 1 2 2 0 0 0 | |
| 25368 1 6 1 0 0 0 | |
| 25369 2 3 1 0 0 0 | |
| 25370 2 13 1 0 0 0 | |
| 25371 3 4 2 0 0 0 | |
| 25372 4 5 1 0 0 0 | |
| 25373 4 7 1 0 0 0 | |
| 25374 5 6 2 0 0 0 | |
| 25375 5 10 1 0 0 0 | |
| 25376 6 12 1 0 0 0 | |
| 25377 7 8 2 0 0 0 | |
| 25378 8 9 1 0 0 0 | |
| 25379 8 27 1 0 0 0 | |
| 25380 9 10 2 0 0 0 | |
| 25381 9 11 1 0 0 0 | |
| 25382 11 14 1 0 0 0 | |
| 25383 11 28 1 0 0 0 | |
| 25384 11 29 1 0 0 0 | |
| 25385 12 30 1 0 0 0 | |
| 25386 12 31 1 0 0 0 | |
| 25387 13 32 1 0 0 0 | |
| 25388 13 33 1 0 0 0 | |
| 25389 14 15 1 0 0 0 | |
| 25390 14 18 1 0 0 0 | |
| 25391 15 16 2 0 0 0 | |
| 25392 15 23 1 0 0 0 | |
| 25393 16 17 1 0 0 0 | |
| 25394 16 26 1 0 0 0 | |
| 25395 17 18 2 0 0 0 | |
| 25396 17 19 1 0 0 0 | |
| 25397 18 22 1 0 0 0 | |
| 25398 19 20 2 0 0 0 | |
| 25399 19 34 1 0 0 0 | |
| 25400 20 21 1 0 0 0 | |
| 25401 20 35 1 0 0 0 | |
| 25402 21 22 2 0 0 0 | |
| 25403 21 36 1 0 0 0 | |
| 25404 22 37 1 0 0 0 | |
| 25405 23 24 2 0 0 0 | |
| 25406 23 38 1 0 0 0 | |
| 25407 24 25 1 0 0 0 | |
| 25408 24 39 1 0 0 0 | |
| 25409 25 26 2 0 0 0 | |
| 25410 25 40 1 0 0 0 | |
| 25411 26 41 1 0 0 0 | |
| 25412 M END | |
| 25413 > <Name> | |
| 25414 12-4f | |
| 25415 | |
| 25416 > <Family> | |
| 25417 F.2 | |
| 25418 | |
| 25419 > <PC_uM> | |
| 25420 0.100000 | |
| 25421 | |
| 25422 > <TG_uM> | |
| 25423 0.012000 | |
| 25424 | |
| 25425 > <RL_uM> | |
| 25426 0.055000 | |
| 25427 | |
| 25428 > <set> | |
| 25429 1 | |
| 25430 | |
| 25431 $$$$ | |
| 25432 12-4a | |
| 25433 Cerius2 12180216033D 1 1.00000 | |
| 25434 Structure written by MMmdl. | |
| 25435 45 49 0 0 0 0 0 0 0 0999 V2000 | |
| 25436 -4.2776 1.5841 1.1457 N 0 0 0 0 0 0 | |
| 25437 -4.5299 0.4538 0.4911 C 0 0 0 0 0 0 | |
| 25438 -3.5962 -0.3724 0.0310 N 0 0 0 0 0 0 | |
| 25439 -2.3249 -0.0439 0.2377 C 0 0 0 0 0 0 | |
| 25440 -1.9215 1.1128 0.9127 C 0 0 0 0 0 0 | |
| 25441 -2.9862 1.8920 1.3586 C 0 0 0 0 0 0 | |
| 25442 -1.4013 -0.8851 -0.2379 N 0 0 0 0 0 0 | |
| 25443 -0.0906 -0.5729 -0.0412 C 0 0 0 0 0 0 | |
| 25444 0.3310 0.5658 0.6243 C 0 0 0 0 0 0 | |
| 25445 -0.6000 1.4264 1.1130 N 0 0 0 0 0 0 | |
| 25446 1.7901 0.9322 0.8526 C 0 0 0 0 0 0 | |
| 25447 -2.7587 3.1017 2.0035 N 0 0 0 0 0 0 | |
| 25448 -5.8315 0.1233 0.2768 N 0 0 0 0 0 0 | |
| 25449 2.8344 -0.0057 0.3437 N 0 0 0 0 0 0 | |
| 25450 3.3214 -0.9469 1.2968 C 0 0 0 0 0 0 | |
| 25451 4.6854 -1.2491 1.4865 C 0 0 0 0 0 0 | |
| 25452 4.7439 0.3002 -1.2496 C 0 0 0 0 0 0 | |
| 25453 3.3692 0.3190 -0.9369 C 0 0 0 0 0 0 | |
| 25454 5.1790 0.5894 -2.5654 C 0 0 0 0 0 0 | |
| 25455 4.2829 0.9025 -3.5810 C 0 0 0 0 0 0 | |
| 25456 2.9330 0.9493 -3.2914 C 0 0 0 0 0 0 | |
| 25457 2.4913 0.6664 -1.9944 C 0 0 0 0 0 0 | |
| 25458 2.4035 -1.6603 2.1082 C 0 0 0 0 0 0 | |
| 25459 2.7980 -2.6346 3.0315 C 0 0 0 0 0 0 | |
| 25460 4.1385 -2.9302 3.1852 C 0 0 0 0 0 0 | |
| 25461 5.0726 -2.2360 2.4248 C 0 0 0 0 0 0 | |
| 25462 5.8264 0.1359 -0.2786 C 0 0 0 0 0 0 | |
| 25463 5.8016 -0.5208 0.8818 C 0 0 0 0 0 0 | |
| 25464 0.6147 -1.2922 -0.4489 H 0 0 0 0 0 0 | |
| 25465 1.9263 1.0810 1.9334 H 0 0 0 0 0 0 | |
| 25466 1.9492 1.9303 0.4198 H 0 0 0 0 0 0 | |
| 25467 -1.9042 3.1916 2.5460 H 0 0 0 0 0 0 | |
| 25468 -3.5734 3.6044 2.3376 H 0 0 0 0 0 0 | |
| 25469 -6.0608 -0.7263 -0.2178 H 0 0 0 0 0 0 | |
| 25470 -6.5640 0.7312 0.6129 H 0 0 0 0 0 0 | |
| 25471 6.2425 0.5831 -2.8081 H 0 0 0 0 0 0 | |
| 25472 4.6418 1.1209 -4.5843 H 0 0 0 0 0 0 | |
| 25473 2.2137 1.2009 -4.0686 H 0 0 0 0 0 0 | |
| 25474 1.4173 0.7111 -1.8467 H 0 0 0 0 0 0 | |
| 25475 1.3340 -1.4930 2.0345 H 0 0 0 0 0 0 | |
| 25476 2.0494 -3.1594 3.6223 H 0 0 0 0 0 0 | |
| 25477 4.4609 -3.6844 3.8997 H 0 0 0 0 0 0 | |
| 25478 6.1277 -2.4659 2.5792 H 0 0 0 0 0 0 | |
| 25479 6.7727 0.6054 -0.5522 H 0 0 0 0 0 0 | |
| 25480 6.7298 -0.5309 1.4555 H 0 0 0 0 0 0 | |
| 25481 1 2 2 0 0 0 | |
| 25482 1 6 1 0 0 0 | |
| 25483 2 3 1 0 0 0 | |
| 25484 2 13 1 0 0 0 | |
| 25485 3 4 2 0 0 0 | |
| 25486 4 5 1 0 0 0 | |
| 25487 4 7 1 0 0 0 | |
| 25488 5 6 2 0 0 0 | |
| 25489 5 10 1 0 0 0 | |
| 25490 6 12 1 0 0 0 | |
| 25491 7 8 2 0 0 0 | |
| 25492 8 9 1 0 0 0 | |
| 25493 8 29 1 0 0 0 | |
| 25494 9 10 2 0 0 0 | |
| 25495 9 11 1 0 0 0 | |
| 25496 11 14 1 0 0 0 | |
| 25497 11 30 1 0 0 0 | |
| 25498 11 31 1 0 0 0 | |
| 25499 12 32 1 0 0 0 | |
| 25500 12 33 1 0 0 0 | |
| 25501 13 34 1 0 0 0 | |
| 25502 13 35 1 0 0 0 | |
| 25503 14 15 1 0 0 0 | |
| 25504 14 18 1 0 0 0 | |
| 25505 15 16 2 0 0 0 | |
| 25506 15 23 1 0 0 0 | |
| 25507 16 26 1 0 0 0 | |
| 25508 16 28 1 0 0 0 | |
| 25509 17 18 2 0 0 0 | |
| 25510 17 19 1 0 0 0 | |
| 25511 17 27 1 0 0 0 | |
| 25512 18 22 1 0 0 0 | |
| 25513 19 20 2 0 0 0 | |
| 25514 19 36 1 0 0 0 | |
| 25515 20 21 1 0 0 0 | |
| 25516 20 37 1 0 0 0 | |
| 25517 21 22 2 0 0 0 | |
| 25518 21 38 1 0 0 0 | |
| 25519 22 39 1 0 0 0 | |
| 25520 23 24 2 0 0 0 | |
| 25521 23 40 1 0 0 0 | |
| 25522 24 25 1 0 0 0 | |
| 25523 24 41 1 0 0 0 | |
| 25524 25 26 2 0 0 0 | |
| 25525 25 42 1 0 0 0 | |
| 25526 26 43 1 0 0 0 | |
| 25527 27 28 2 0 0 0 | |
| 25528 27 44 1 0 0 0 | |
| 25529 28 45 1 0 0 0 | |
| 25530 M END | |
| 25531 > <Name> | |
| 25532 12-4a | |
| 25533 | |
| 25534 > <Family> | |
| 25535 F.2 | |
| 25536 | |
| 25537 > <PC_uM> | |
| 25538 0.210000 | |
| 25539 | |
| 25540 > <TG_uM> | |
| 25541 0.043000 | |
| 25542 | |
| 25543 > <RL_uM> | |
| 25544 4.400000 | |
| 25545 | |
| 25546 > <set> | |
| 25547 0 | |
| 25548 | |
| 25549 $$$$ | |
| 25550 10-18d | |
| 25551 Cerius2 12180216033D 1 1.00000 | |
| 25552 Structure written by MMmdl. | |
| 25553 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| 25554 -2.2947 -0.0465 1.3305 N 0 0 0 0 0 0 | |
| 25555 -2.2261 -1.3724 1.4138 C 0 0 0 0 0 0 | |
| 25556 -1.1247 -2.0835 1.1956 N 0 0 0 0 0 0 | |
| 25557 -0.0179 -1.4239 0.8693 C 0 0 0 0 0 0 | |
| 25558 0.0488 -0.0293 0.7498 C 0 0 0 0 0 0 | |
| 25559 -1.1621 0.6060 1.0145 C 0 0 0 0 0 0 | |
| 25560 1.0760 -2.1626 0.6486 N 0 0 0 0 0 0 | |
| 25561 2.2219 -1.5134 0.3103 C 0 0 0 0 0 0 | |
| 25562 2.3023 -0.1373 0.1945 C 0 0 0 0 0 0 | |
| 25563 1.2058 0.6285 0.4134 N 0 0 0 0 0 0 | |
| 25564 -1.2823 1.9851 0.8915 N 0 0 0 0 0 0 | |
| 25565 -3.3611 -2.0455 1.7424 N 0 0 0 0 0 0 | |
| 25566 3.5946 0.5290 -0.1941 C 0 0 0 0 0 0 | |
| 25567 3.8861 0.2669 -1.5691 O 0 0 0 0 0 0 | |
| 25568 3.0873 -2.1455 0.1298 H 0 0 0 0 0 0 | |
| 25569 -0.4543 2.5462 1.0710 H 0 0 0 0 0 0 | |
| 25570 -2.1786 2.3917 1.1355 H 0 0 0 0 0 0 | |
| 25571 -3.3471 -3.0524 1.8131 H 0 0 0 0 0 0 | |
| 25572 -4.2148 -1.5341 1.9123 H 0 0 0 0 0 0 | |
| 25573 4.4173 0.1557 0.4245 H 0 0 0 0 0 0 | |
| 25574 3.5170 1.6126 -0.0576 H 0 0 0 0 0 0 | |
| 25575 4.7135 0.7619 -1.7483 H 0 0 0 0 0 0 | |
| 25576 1 2 2 0 0 0 | |
| 25577 1 6 1 0 0 0 | |
| 25578 2 3 1 0 0 0 | |
| 25579 2 12 1 0 0 0 | |
| 25580 3 4 2 0 0 0 | |
| 25581 4 5 1 0 0 0 | |
| 25582 4 7 1 0 0 0 | |
| 25583 5 6 2 0 0 0 | |
| 25584 5 10 1 0 0 0 | |
| 25585 6 11 1 0 0 0 | |
| 25586 7 8 2 0 0 0 | |
| 25587 8 9 1 0 0 0 | |
| 25588 8 15 1 0 0 0 | |
| 25589 9 10 2 0 0 0 | |
| 25590 9 13 1 0 0 0 | |
| 25591 11 16 1 0 0 0 | |
| 25592 11 17 1 0 0 0 | |
| 25593 12 18 1 0 0 0 | |
| 25594 12 19 1 0 0 0 | |
| 25595 13 14 1 0 0 0 | |
| 25596 13 20 1 0 0 0 | |
| 25597 13 21 1 0 0 0 | |
| 25598 14 22 1 0 0 0 | |
| 25599 M END | |
| 25600 > <Name> | |
| 25601 10-18d | |
| 25602 | |
| 25603 > <Family> | |
| 25604 F.2 | |
| 25605 | |
| 25606 > <PC_uM> | |
| 25607 >51 | |
| 25608 | |
| 25609 > <TG_uM> | |
| 25610 >51 | |
| 25611 | |
| 25612 > <RL_uM> | |
| 25613 >51 | |
| 25614 | |
| 25615 > <set> | |
| 25616 1 | |
| 25617 | |
| 25618 $$$$ | |
| 25619 1-122870 | |
| 25620 Cerius2 12180216033D 1 1.00000 | |
| 25621 Structure written by MMmdl. | |
| 25622 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 25623 -7.0371 -3.0409 -0.9560 N 0 0 0 0 0 0 | |
| 25624 -6.6237 -4.2909 -1.1091 C 0 0 0 0 0 0 | |
| 25625 -5.3567 -4.6703 -1.0060 N 0 0 0 0 0 0 | |
| 25626 -4.4420 -3.7387 -0.7158 C 0 0 0 0 0 0 | |
| 25627 -4.7315 -2.3826 -0.4961 C 0 0 0 0 0 0 | |
| 25628 -6.1125 -2.1043 -0.6695 C 0 0 0 0 0 0 | |
| 25629 -3.1354 -4.1795 -0.6343 C 0 0 0 0 0 0 | |
| 25630 -2.0767 -3.3132 -0.3753 C 0 0 0 0 0 0 | |
| 25631 -2.2951 -1.9460 -0.1713 C 0 0 0 0 0 0 | |
| 25632 -3.6366 -1.4818 -0.1512 C 0 0 0 0 0 0 | |
| 25633 -1.0886 -1.0502 0.0876 C 0 0 0 0 0 0 | |
| 25634 0.0165 -1.3780 -0.8059 N 0 0 0 0 0 0 | |
| 25635 1.2837 -0.8391 -0.7070 C 0 0 0 0 0 0 | |
| 25636 2.2459 -1.1970 -1.6608 C 0 0 0 0 0 0 | |
| 25637 3.5578 -0.7104 -1.5970 C 0 0 0 0 0 0 | |
| 25638 3.9414 0.1510 -0.5655 C 0 0 0 0 0 0 | |
| 25639 3.0012 0.4964 0.4091 C 0 0 0 0 0 0 | |
| 25640 1.6897 0.0018 0.3348 C 0 0 0 0 0 0 | |
| 25641 -6.6527 -0.8307 -0.5568 N 0 0 0 0 0 0 | |
| 25642 -7.5522 -5.2432 -1.3942 N 0 0 0 0 0 0 | |
| 25643 5.3513 0.6384 -0.5301 C 0 0 0 0 0 0 | |
| 25644 6.2457 -0.0035 -1.0771 O 0 0 0 0 0 0 | |
| 25645 5.5835 1.8281 0.1158 N 0 0 0 0 0 0 | |
| 25646 6.9253 2.4103 0.2776 C 0 0 0 0 0 0 | |
| 25647 6.9126 3.4506 1.4123 C 0 0 0 0 0 0 | |
| 25648 7.8721 4.1063 1.7982 O 0 0 0 0 0 0 | |
| 25649 5.6921 3.6168 1.9779 O 0 0 0 0 0 0 | |
| 25650 7.3874 3.0883 -1.0114 C 0 0 0 0 0 0 | |
| 25651 8.8838 3.2468 -1.0362 C 0 0 0 0 0 0 | |
| 25652 9.7060 2.6016 -0.4036 O 0 0 0 0 0 0 | |
| 25653 9.2680 4.2008 -1.9131 O 0 0 0 0 0 0 | |
| 25654 -3.9225 -0.0462 0.2274 C 0 0 0 0 0 0 | |
| 25655 -2.9159 -5.2348 -0.7938 H 0 0 0 0 0 0 | |
| 25656 -1.0671 -3.7234 -0.3372 H 0 0 0 0 0 0 | |
| 25657 -0.8008 -1.1825 1.1371 H 0 0 0 0 0 0 | |
| 25658 -1.3313 0.0008 -0.0859 H 0 0 0 0 0 0 | |
| 25659 -0.2338 -1.8412 -1.6784 H 0 0 0 0 0 0 | |
| 25660 1.9813 -1.8690 -2.4766 H 0 0 0 0 0 0 | |
| 25661 4.2711 -1.0097 -2.3627 H 0 0 0 0 0 0 | |
| 25662 3.2647 1.1285 1.2533 H 0 0 0 0 0 0 | |
| 25663 0.9965 0.2948 1.1206 H 0 0 0 0 0 0 | |
| 25664 -6.6988 -0.4691 0.3922 H 0 0 0 0 0 0 | |
| 25665 -6.2513 -0.1397 -1.1860 H 0 0 0 0 0 0 | |
| 25666 -7.2640 -6.2025 -1.5169 H 0 0 0 0 0 0 | |
| 25667 -8.5240 -4.9844 -1.4803 H 0 0 0 0 0 0 | |
| 25668 4.8215 2.3525 0.5381 H 0 0 0 0 0 0 | |
| 25669 7.5890 1.5936 0.5838 H 0 0 0 0 0 0 | |
| 25670 5.8119 4.2992 2.6813 H 0 0 0 0 0 0 | |
| 25671 6.9213 4.0764 -1.1084 H 0 0 0 0 0 0 | |
| 25672 7.1151 2.4966 -1.8925 H 0 0 0 0 0 0 | |
| 25673 10.2556 4.2199 -1.8828 H 0 0 0 0 0 0 | |
| 25674 -4.7696 0.0124 0.9149 H 0 0 0 0 0 0 | |
| 25675 -4.1099 0.5550 -0.6665 H 0 0 0 0 0 0 | |
| 25676 -3.1080 0.4145 0.7914 H 0 0 0 0 0 0 | |
| 25677 1 2 2 0 0 0 | |
| 25678 1 6 1 0 0 0 | |
| 25679 2 3 1 0 0 0 | |
| 25680 2 20 1 0 0 0 | |
| 25681 3 4 2 0 0 0 | |
| 25682 4 5 1 0 0 0 | |
| 25683 4 7 1 0 0 0 | |
| 25684 5 6 2 0 0 0 | |
| 25685 5 10 1 0 0 0 | |
| 25686 6 19 1 0 0 0 | |
| 25687 7 8 2 0 0 0 | |
| 25688 7 33 1 0 0 0 | |
| 25689 8 9 1 0 0 0 | |
| 25690 8 34 1 0 0 0 | |
| 25691 9 10 2 0 0 0 | |
| 25692 9 11 1 0 0 0 | |
| 25693 10 32 1 0 0 0 | |
| 25694 11 12 1 0 0 0 | |
| 25695 11 35 1 0 0 0 | |
| 25696 11 36 1 0 0 0 | |
| 25697 12 13 1 0 0 0 | |
| 25698 12 37 1 0 0 0 | |
| 25699 13 14 2 0 0 0 | |
| 25700 13 18 1 0 0 0 | |
| 25701 14 15 1 0 0 0 | |
| 25702 14 38 1 0 0 0 | |
| 25703 15 16 2 0 0 0 | |
| 25704 15 39 1 0 0 0 | |
| 25705 16 17 1 0 0 0 | |
| 25706 16 21 1 0 0 0 | |
| 25707 17 18 2 0 0 0 | |
| 25708 17 40 1 0 0 0 | |
| 25709 18 41 1 0 0 0 | |
| 25710 19 42 1 0 0 0 | |
| 25711 19 43 1 0 0 0 | |
| 25712 20 44 1 0 0 0 | |
| 25713 20 45 1 0 0 0 | |
| 25714 21 22 2 0 0 0 | |
| 25715 21 23 1 0 0 0 | |
| 25716 23 24 1 0 0 0 | |
| 25717 23 46 1 0 0 0 | |
| 25718 24 25 1 0 0 0 | |
| 25719 24 28 1 0 0 0 | |
| 25720 24 47 1 0 0 0 | |
| 25721 25 26 2 0 0 0 | |
| 25722 25 27 1 0 0 0 | |
| 25723 27 48 1 0 0 0 | |
| 25724 28 29 1 0 0 0 | |
| 25725 28 49 1 0 0 0 | |
| 25726 28 50 1 0 0 0 | |
| 25727 29 30 2 0 0 0 | |
| 25728 29 31 1 0 0 0 | |
| 25729 31 51 1 0 0 0 | |
| 25730 32 52 1 0 0 0 | |
| 25731 32 53 1 0 0 0 | |
| 25732 32 54 1 0 0 0 | |
| 25733 M END | |
| 25734 > <Name> | |
| 25735 1-122870 | |
| 25736 | |
| 25737 > <Family> | |
| 25738 G.1 | |
| 25739 | |
| 25740 > <PC_uM> | |
| 25741 0.000420 | |
| 25742 | |
| 25743 > <TG_uM> | |
| 25744 0.001330 | |
| 25745 | |
| 25746 > <RL_uM> | |
| 25747 0.000156 | |
| 25748 | |
| 25749 > <set> | |
| 25750 2 | |
| 25751 | |
| 25752 $$$$ | |
| 25753 1-Trimetrexate | |
| 25754 Cerius2 12180216033D 1 1.00000 | |
| 25755 Structure written by MMmdl. | |
| 25756 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 25757 -5.5464 -2.0209 1.5609 N 0 0 0 0 0 0 | |
| 25758 -5.6114 -2.9980 0.6676 C 0 0 0 0 0 0 | |
| 25759 -4.5557 -3.5019 0.0417 N 0 0 0 0 0 0 | |
| 25760 -3.3525 -2.9933 0.3266 C 0 0 0 0 0 0 | |
| 25761 -3.1270 -1.9555 1.2460 C 0 0 0 0 0 0 | |
| 25762 -4.3332 -1.5106 1.8468 C 0 0 0 0 0 0 | |
| 25763 -2.2852 -3.5527 -0.3507 C 0 0 0 0 0 0 | |
| 25764 -0.9751 -3.1281 -0.1495 C 0 0 0 0 0 0 | |
| 25765 -0.6870 -2.1067 0.7594 C 0 0 0 0 0 0 | |
| 25766 -1.7604 -1.4941 1.4564 C 0 0 0 0 0 0 | |
| 25767 0.7685 -1.7017 0.9193 C 0 0 0 0 0 0 | |
| 25768 1.0266 -0.4815 0.1748 N 0 0 0 0 0 0 | |
| 25769 2.2398 0.1765 0.1361 C 0 0 0 0 0 0 | |
| 25770 2.3404 1.3545 -0.6157 C 0 0 0 0 0 0 | |
| 25771 3.5367 2.0695 -0.6715 C 0 0 0 0 0 0 | |
| 25772 4.6721 1.5935 -0.0139 C 0 0 0 0 0 0 | |
| 25773 4.5959 0.4334 0.7675 C 0 0 0 0 0 0 | |
| 25774 3.3794 -0.2631 0.8316 C 0 0 0 0 0 0 | |
| 25775 -4.3836 -0.4982 2.7951 N 0 0 0 0 0 0 | |
| 25776 -6.8334 -3.5179 0.3734 N 0 0 0 0 0 0 | |
| 25777 -1.4772 -0.3617 2.4176 C 0 0 0 0 0 0 | |
| 25778 5.7483 0.0694 1.4167 O 0 0 0 0 0 0 | |
| 25779 5.7031 -1.1086 2.2188 C 0 0 0 0 0 0 | |
| 25780 5.8454 2.3069 -0.0768 O 0 0 0 0 0 0 | |
| 25781 6.6231 1.8626 -1.1941 C 0 0 0 0 0 0 | |
| 25782 3.5931 3.2045 -1.4390 O 0 0 0 0 0 0 | |
| 25783 3.2528 4.3457 -0.6435 C 0 0 0 0 0 0 | |
| 25784 -2.4674 -4.3541 -1.0661 H 0 0 0 0 0 0 | |
| 25785 -0.1770 -3.6079 -0.7160 H 0 0 0 0 0 0 | |
| 25786 1.4176 -2.5052 0.5482 H 0 0 0 0 0 0 | |
| 25787 1.0031 -1.5874 1.9839 H 0 0 0 0 0 0 | |
| 25788 0.2619 -0.1277 -0.3970 H 0 0 0 0 0 0 | |
| 25789 1.4762 1.7267 -1.1628 H 0 0 0 0 0 0 | |
| 25790 3.3077 -1.1677 1.4271 H 0 0 0 0 0 0 | |
| 25791 -3.8969 -0.7051 3.6636 H 0 0 0 0 0 0 | |
| 25792 -4.1191 0.4207 2.4491 H 0 0 0 0 0 0 | |
| 25793 -6.9113 -4.2622 -0.3037 H 0 0 0 0 0 0 | |
| 25794 -7.6550 -3.1550 0.8338 H 0 0 0 0 0 0 | |
| 25795 -0.4273 -0.0658 2.4532 H 0 0 0 0 0 0 | |
| 25796 -1.7474 -0.6538 3.4364 H 0 0 0 0 0 0 | |
| 25797 -2.0219 0.5369 2.1142 H 0 0 0 0 0 0 | |
| 25798 6.6942 -1.2474 2.6613 H 0 0 0 0 0 0 | |
| 25799 5.4836 -1.9912 1.6091 H 0 0 0 0 0 0 | |
| 25800 4.9846 -1.0001 3.0378 H 0 0 0 0 0 0 | |
| 25801 7.5541 2.4370 -1.2009 H 0 0 0 0 0 0 | |
| 25802 6.1018 2.0495 -2.1391 H 0 0 0 0 0 0 | |
| 25803 6.8795 0.8014 -1.1033 H 0 0 0 0 0 0 | |
| 25804 3.3222 5.2305 -1.2833 H 0 0 0 0 0 0 | |
| 25805 3.9530 4.4724 0.1894 H 0 0 0 0 0 0 | |
| 25806 2.2248 4.2742 -0.2715 H 0 0 0 0 0 0 | |
| 25807 1 2 2 0 0 0 | |
| 25808 1 6 1 0 0 0 | |
| 25809 2 3 1 0 0 0 | |
| 25810 2 20 1 0 0 0 | |
| 25811 3 4 2 0 0 0 | |
| 25812 4 5 1 0 0 0 | |
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| 25829 13 14 2 0 0 0 | |
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| 25831 14 15 1 0 0 0 | |
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| 25833 15 16 2 0 0 0 | |
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| 25840 19 35 1 0 0 0 | |
| 25841 19 36 1 0 0 0 | |
| 25842 20 37 1 0 0 0 | |
| 25843 20 38 1 0 0 0 | |
| 25844 21 39 1 0 0 0 | |
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| 25856 27 48 1 0 0 0 | |
| 25857 27 49 1 0 0 0 | |
| 25858 27 50 1 0 0 0 | |
| 25859 M END | |
| 25860 > <Name> | |
| 25861 1-Trimetrexate | |
| 25862 | |
| 25863 > <Family> | |
| 25864 G.1 | |
| 25865 | |
| 25866 > <PC_uM> | |
| 25867 0.042000 | |
| 25868 | |
| 25869 > <TG_uM> | |
| 25870 10.000000 | |
| 25871 | |
| 25872 > <RL_uM> | |
| 25873 0.003000 | |
| 25874 | |
| 25875 > <set> | |
| 25876 1 | |
| 25877 | |
| 25878 $$$$ | |
| 25879 1-129516 | |
| 25880 Cerius2 12180216033D 1 1.00000 | |
| 25881 Structure written by MMmdl. | |
| 25882 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 25883 -7.7333 -3.1333 -0.2278 N 0 0 0 0 0 0 | |
| 25884 -7.3050 -4.3781 -0.0736 C 0 0 0 0 0 0 | |
| 25885 -6.0366 -4.7044 0.1383 N 0 0 0 0 0 0 | |
| 25886 -5.1362 -3.7181 0.2119 C 0 0 0 0 0 0 | |
| 25887 -5.4423 -2.3532 0.0938 C 0 0 0 0 0 0 | |
| 25888 -6.8233 -2.1428 -0.1585 C 0 0 0 0 0 0 | |
| 25889 -3.8276 -4.1083 0.4209 C 0 0 0 0 0 0 | |
| 25890 -2.7815 -3.1910 0.4812 C 0 0 0 0 0 0 | |
| 25891 -3.0153 -1.8189 0.3384 C 0 0 0 0 0 0 | |
| 25892 -4.3616 -1.3819 0.2241 C 0 0 0 0 0 0 | |
| 25893 -1.8277 -0.8632 0.3872 C 0 0 0 0 0 0 | |
| 25894 -0.6705 -1.4066 -0.3146 N 0 0 0 0 0 0 | |
| 25895 0.5791 -0.8189 -0.3234 C 0 0 0 0 0 0 | |
| 25896 1.6010 -1.4176 -1.0721 C 0 0 0 0 0 0 | |
| 25897 2.8969 -0.8871 -1.0985 C 0 0 0 0 0 0 | |
| 25898 3.2066 0.2537 -0.3536 C 0 0 0 0 0 0 | |
| 25899 2.2004 0.8604 0.4028 C 0 0 0 0 0 0 | |
| 25900 0.9057 0.3194 0.4218 C 0 0 0 0 0 0 | |
| 25901 -7.3780 -0.8860 -0.3567 N 0 0 0 0 0 0 | |
| 25902 -8.2180 -5.3842 -0.1419 N 0 0 0 0 0 0 | |
| 25903 4.5947 0.7969 -0.4229 C 0 0 0 0 0 0 | |
| 25904 5.2878 0.5863 -1.4151 O 0 0 0 0 0 0 | |
| 25905 5.0377 1.5083 0.6713 N 0 0 0 0 0 0 | |
| 25906 6.3641 2.1465 0.7816 C 0 0 0 0 0 0 | |
| 25907 8.7324 1.5152 1.4639 C 0 0 0 0 0 0 | |
| 25908 8.8406 2.4091 2.2893 O 0 0 0 0 0 0 | |
| 25909 9.7899 0.7480 1.1204 O 0 0 0 0 0 0 | |
| 25910 6.5262 3.2298 -0.2943 C 0 0 0 0 0 0 | |
| 25911 7.5469 4.2657 0.0817 C 0 0 0 0 0 0 | |
| 25912 7.3671 5.2058 0.8426 O 0 0 0 0 0 0 | |
| 25913 8.7375 4.0552 -0.5155 O 0 0 0 0 0 0 | |
| 25914 -4.6667 0.0992 0.2363 C 0 0 0 0 0 0 | |
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| 25921 1.3963 -2.3154 -1.6546 H 0 0 0 0 0 0 | |
| 25922 3.6590 -1.3799 -1.6994 H 0 0 0 0 0 0 | |
| 25923 2.3879 1.7680 0.9711 H 0 0 0 0 0 0 | |
| 25924 0.1573 0.8259 1.0277 H 0 0 0 0 0 0 | |
| 25925 -7.4348 -0.3089 0.4783 H 0 0 0 0 0 0 | |
| 25926 -6.9772 -0.3605 -1.1298 H 0 0 0 0 0 0 | |
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| 25928 -9.1897 -5.1677 -0.3080 H 0 0 0 0 0 0 | |
| 25929 4.4410 1.5685 1.4919 H 0 0 0 0 0 0 | |
| 25930 6.3501 2.6279 1.7676 H 0 0 0 0 0 0 | |
| 25931 10.5551 1.0822 1.6488 H 0 0 0 0 0 0 | |
| 25932 5.5817 3.7681 -0.4480 H 0 0 0 0 0 0 | |
| 25933 6.7815 2.8019 -1.2709 H 0 0 0 0 0 0 | |
| 25934 9.3278 4.7906 -0.2211 H 0 0 0 0 0 0 | |
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| 25937 -3.8590 0.6962 0.6667 H 0 0 0 0 0 0 | |
| 25938 7.7296 0.8281 -0.2849 H 0 0 0 0 0 0 | |
| 25939 7.1385 0.1686 1.2510 H 0 0 0 0 0 0 | |
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| 25980 23 47 1 0 0 0 | |
| 25981 24 28 1 0 0 0 | |
| 25982 24 33 1 0 0 0 | |
| 25983 24 48 1 0 0 0 | |
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| 25990 28 51 1 0 0 0 | |
| 25991 29 30 2 0 0 0 | |
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| 25995 32 54 1 0 0 0 | |
| 25996 32 55 1 0 0 0 | |
| 25997 33 56 1 0 0 0 | |
| 25998 33 57 1 0 0 0 | |
| 25999 M END | |
| 26000 > <Name> | |
| 26001 1-129516 | |
| 26002 | |
| 26003 > <Family> | |
| 26004 G.1 | |
| 26005 | |
| 26006 > <PC_uM> | |
| 26007 0.000220 | |
| 26008 | |
| 26009 > <TG_uM> | |
| 26010 0.000294 | |
| 26011 | |
| 26012 > <RL_uM> | |
| 26013 0.000266 | |
| 26014 | |
| 26015 > <set> | |
| 26016 0 | |
| 26017 | |
| 26018 $$$$ | |
| 26019 1-132483 | |
| 26020 Cerius2 12180216033D 1 1.00000 | |
| 26021 Structure written by MMmdl. | |
| 26022 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 26023 -5.4164 -3.9355 0.9668 N 0 0 0 0 0 0 | |
| 26024 -5.5783 -4.6730 -0.1226 C 0 0 0 0 0 0 | |
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| 26033 0.8820 -3.8576 0.1136 C 0 0 0 0 0 0 | |
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| 26037 3.8480 0.0371 -0.6860 C 0 0 0 0 0 0 | |
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| 26039 4.8318 -1.9832 0.1889 C 0 0 0 0 0 0 | |
| 26040 3.5788 -2.6076 0.1726 C 0 0 0 0 0 0 | |
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| 26042 -6.8424 -5.0349 -0.4707 N 0 0 0 0 0 0 | |
| 26043 -1.2143 -2.7876 1.9998 C 0 0 0 0 0 0 | |
| 26044 6.5705 -0.0035 -0.2459 Cl 0 0 0 0 0 0 | |
| 26045 3.8708 1.4484 -1.1531 C 0 0 0 0 0 0 | |
| 26046 3.2054 1.7877 -2.1290 O 0 0 0 0 0 0 | |
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| 26050 6.5857 3.8578 0.8579 O 0 0 0 0 0 0 | |
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| 26132 33 54 1 0 0 0 | |
| 26133 M END | |
| 26134 > <Name> | |
| 26135 1-132483 | |
| 26136 | |
| 26137 > <Family> | |
| 26138 G.1 | |
| 26139 | |
| 26140 > <PC_uM> | |
| 26141 0.005400 | |
| 26142 | |
| 26143 > <TG_uM> | |
| 26144 0.010400 | |
| 26145 | |
| 26146 > <RL_uM> | |
| 26147 0.015000 | |
| 26148 | |
| 26149 > <set> | |
| 26150 1 | |
| 26151 | |
| 26152 $$$$ | |
| 26153 1-184692 | |
| 26154 Cerius2 12180216033D 1 1.00000 | |
| 26155 Structure written by MMmdl. | |
| 26156 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 26157 -6.9718 -2.5953 -1.0428 N 0 0 0 0 0 0 | |
| 26158 -6.8201 -3.9105 -0.9935 C 0 0 0 0 0 0 | |
| 26159 -5.7005 -4.5117 -0.6157 N 0 0 0 0 0 0 | |
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| 26163 -3.5070 -4.4296 0.0675 C 0 0 0 0 0 0 | |
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| 26165 -2.2443 -2.3792 0.3494 C 0 0 0 0 0 0 | |
| 26166 -3.3913 -1.6419 -0.0560 C 0 0 0 0 0 0 | |
| 26167 -0.9015 -1.7557 0.6981 C 0 0 0 0 0 0 | |
| 26168 -0.1655 -1.4505 -0.5143 N 0 0 0 0 0 0 | |
| 26169 1.0880 -0.8782 -0.5462 C 0 0 0 0 0 0 | |
| 26170 1.7085 -0.6752 -1.7860 C 0 0 0 0 0 0 | |
| 26171 2.9816 -0.0997 -1.8826 C 0 0 0 0 0 0 | |
| 26172 3.6627 0.3006 -0.7299 C 0 0 0 0 0 0 | |
| 26173 3.0591 0.1042 0.5150 C 0 0 0 0 0 0 | |
| 26174 1.7835 -0.4746 0.5986 C 0 0 0 0 0 0 | |
| 26175 -6.2313 -0.4830 -0.7078 N 0 0 0 0 0 0 | |
| 26176 -7.8775 -4.6922 -1.3408 N 0 0 0 0 0 0 | |
| 26177 5.0235 0.8928 -0.8754 C 0 0 0 0 0 0 | |
| 26178 5.7215 0.6166 -1.8487 O 0 0 0 0 0 0 | |
| 26179 5.4323 1.7582 0.1093 N 0 0 0 0 0 0 | |
| 26180 6.7676 2.3750 0.1377 C 0 0 0 0 0 0 | |
| 26181 7.0760 2.8929 1.5539 C 0 0 0 0 0 0 | |
| 26182 8.1061 3.4531 1.9067 O 0 0 0 0 0 0 | |
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| 26272 33 57 1 0 0 0 | |
| 26273 M END | |
| 26274 > <Name> | |
| 26275 1-184692 | |
| 26276 | |
| 26277 > <Family> | |
| 26278 G.1 | |
| 26279 | |
| 26280 > <PC_uM> | |
| 26281 0.009700 | |
| 26282 | |
| 26283 > <TG_uM> | |
| 26284 0.001350 | |
| 26285 | |
| 26286 > <RL_uM> | |
| 26287 0.003600 | |
| 26288 | |
| 26289 > <set> | |
| 26290 0 | |
| 26291 | |
| 26292 $$$$ | |
| 26293 1-351521 | |
| 26294 Cerius2 12180216033D 1 1.00000 | |
| 26295 Structure written by MMmdl. | |
| 26296 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 26297 -3.7626 -0.7922 2.9651 N 0 0 0 0 0 0 | |
| 26298 -3.8417 -2.0462 2.5393 C 0 0 0 0 0 0 | |
| 26299 -2.8198 -2.7210 2.0305 N 0 0 0 0 0 0 | |
| 26300 -1.6354 -2.1061 1.9490 C 0 0 0 0 0 0 | |
| 26301 -1.3926 -0.7916 2.3806 C 0 0 0 0 0 0 | |
| 26302 -2.5677 -0.1757 2.8852 C 0 0 0 0 0 0 | |
| 26303 -0.6094 -2.8444 1.3908 C 0 0 0 0 0 0 | |
| 26304 0.6713 -2.3256 1.2223 C 0 0 0 0 0 0 | |
| 26305 0.9744 -1.0257 1.6357 C 0 0 0 0 0 0 | |
| 26306 -0.0438 -0.2538 2.2520 C 0 0 0 0 0 0 | |
| 26307 2.3866 -0.5218 1.3745 C 0 0 0 0 0 0 | |
| 26308 2.5028 0.5535 0.3101 C 0 0 0 0 0 0 | |
| 26309 1.8403 0.4447 -0.9238 C 0 0 0 0 0 0 | |
| 26310 1.9827 1.4351 -1.8977 C 0 0 0 0 0 0 | |
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| 26336 3.6681 5.2095 -1.3245 H 0 0 0 0 0 0 | |
| 26337 5.0575 4.2425 -1.9617 H 0 0 0 0 0 0 | |
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| 26340 1.0106 -0.5964 -3.3994 H 0 0 0 0 0 0 | |
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| 26386 24 44 1 0 0 0 | |
| 26387 M END | |
| 26388 > <Name> | |
| 26389 1-351521 | |
| 26390 | |
| 26391 > <Family> | |
| 26392 G.1 | |
| 26393 | |
| 26394 > <PC_uM> | |
| 26395 0.031000 | |
| 26396 | |
| 26397 > <TG_uM> | |
| 26398 N/A | |
| 26399 | |
| 26400 > <RL_uM> | |
| 26401 0.001500 | |
| 26402 | |
| 26403 > <set> | |
| 26404 2 | |
| 26405 | |
| 26406 $$$$ | |
| 26407 13-8 | |
| 26408 Cerius2 12180216033D 1 1.00000 | |
| 26409 Structure written by MMmdl. | |
| 26410 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 26411 -4.9461 0.1884 -2.2927 N 0 0 0 0 0 0 | |
| 26412 -4.7779 -1.0037 -2.8502 C 0 0 0 0 0 0 | |
| 26413 -3.5913 -1.5537 -3.0839 N 0 0 0 0 0 0 | |
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| 26416 -3.8429 0.8774 -1.9456 C 0 0 0 0 0 0 | |
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| 26420 -1.2670 1.0301 -1.8176 C 0 0 0 0 0 0 | |
| 26421 1.2998 1.0568 -1.7541 C 0 0 0 0 0 0 | |
| 26422 2.6092 -0.6318 -0.3744 C 0 0 0 0 0 0 | |
| 26423 1.7550 -0.5818 0.7403 C 0 0 0 0 0 0 | |
| 26424 2.0088 -1.3432 1.8847 C 0 0 0 0 0 0 | |
| 26425 3.1383 -2.1584 1.9256 C 0 0 0 0 0 0 | |
| 26426 4.0037 -2.2302 0.8325 C 0 0 0 0 0 0 | |
| 26427 3.7443 -1.4776 -0.3159 C 0 0 0 0 0 0 | |
| 26428 -4.1178 2.1098 -1.3596 N 0 0 0 0 0 0 | |
| 26429 -5.8861 -1.7075 -3.2052 N 0 0 0 0 0 0 | |
| 26430 -1.2415 2.6306 -1.1240 Cl 0 0 0 0 0 0 | |
| 26431 1.2392 -1.3738 3.0159 O 0 0 0 0 0 0 | |
| 26432 0.0180 -0.6361 2.9847 C 0 0 0 0 0 0 | |
| 26433 4.5322 -1.4824 -1.4453 O 0 0 0 0 0 0 | |
| 26434 5.6709 -2.3405 -1.4401 C 0 0 0 0 0 0 | |
| 26435 2.3793 0.1081 -1.5251 N 0 0 0 0 0 0 | |
| 26436 -1.2599 -2.4487 -3.4753 H 0 0 0 0 0 0 | |
| 26437 0.8580 -1.3839 -2.9317 H 0 0 0 0 0 0 | |
| 26438 1.2405 1.7239 -0.8893 H 0 0 0 0 0 0 | |
| 26439 1.5654 1.6789 -2.6174 H 0 0 0 0 0 0 | |
| 26440 0.8826 0.0613 0.7045 H 0 0 0 0 0 0 | |
| 26441 3.3518 -2.7509 2.8141 H 0 0 0 0 0 0 | |
| 26442 4.8673 -2.8837 0.9131 H 0 0 0 0 0 0 | |
| 26443 -3.7915 2.1790 -0.3965 H 0 0 0 0 0 0 | |
| 26444 -3.7287 2.8969 -1.8777 H 0 0 0 0 0 0 | |
| 26445 -5.7871 -2.6160 -3.6335 H 0 0 0 0 0 0 | |
| 26446 -6.8014 -1.3159 -3.0386 H 0 0 0 0 0 0 | |
| 26447 -0.4981 -0.8087 3.9339 H 0 0 0 0 0 0 | |
| 26448 -0.6366 -0.9882 2.1804 H 0 0 0 0 0 0 | |
| 26449 0.2117 0.4380 2.8999 H 0 0 0 0 0 0 | |
| 26450 6.1703 -2.2357 -2.4079 H 0 0 0 0 0 0 | |
| 26451 5.3737 -3.3884 -1.3304 H 0 0 0 0 0 0 | |
| 26452 6.3830 -2.0435 -0.6637 H 0 0 0 0 0 0 | |
| 26453 3.0621 0.0023 -2.2762 H 0 0 0 0 0 0 | |
| 26454 1 2 2 0 0 0 | |
| 26455 1 6 1 0 0 0 | |
| 26456 2 3 1 0 0 0 | |
| 26457 2 19 1 0 0 0 | |
| 26458 3 4 2 0 0 0 | |
| 26459 4 5 1 0 0 0 | |
| 26460 4 7 1 0 0 0 | |
| 26461 5 6 2 0 0 0 | |
| 26462 5 10 1 0 0 0 | |
| 26463 6 18 1 0 0 0 | |
| 26464 7 8 2 0 0 0 | |
| 26465 7 26 1 0 0 0 | |
| 26466 8 9 1 0 0 0 | |
| 26467 8 27 1 0 0 0 | |
| 26468 9 10 2 0 0 0 | |
| 26469 9 11 1 0 0 0 | |
| 26470 10 20 1 0 0 0 | |
| 26471 11 25 1 0 0 0 | |
| 26472 11 28 1 0 0 0 | |
| 26473 11 29 1 0 0 0 | |
| 26474 12 13 2 0 0 0 | |
| 26475 12 17 1 0 0 0 | |
| 26476 12 25 1 0 0 0 | |
| 26477 13 14 1 0 0 0 | |
| 26478 13 30 1 0 0 0 | |
| 26479 14 15 2 0 0 0 | |
| 26480 14 21 1 0 0 0 | |
| 26481 15 16 1 0 0 0 | |
| 26482 15 31 1 0 0 0 | |
| 26483 16 17 2 0 0 0 | |
| 26484 16 32 1 0 0 0 | |
| 26485 17 23 1 0 0 0 | |
| 26486 18 33 1 0 0 0 | |
| 26487 18 34 1 0 0 0 | |
| 26488 19 35 1 0 0 0 | |
| 26489 19 36 1 0 0 0 | |
| 26490 21 22 1 0 0 0 | |
| 26491 22 37 1 0 0 0 | |
| 26492 22 38 1 0 0 0 | |
| 26493 22 39 1 0 0 0 | |
| 26494 23 24 1 0 0 0 | |
| 26495 24 40 1 0 0 0 | |
| 26496 24 41 1 0 0 0 | |
| 26497 24 42 1 0 0 0 | |
| 26498 25 43 1 0 0 0 | |
| 26499 M END | |
| 26500 > <Name> | |
| 26501 13-8 | |
| 26502 | |
| 26503 > <Family> | |
| 26504 G.1 | |
| 26505 | |
| 26506 > <PC_uM> | |
| 26507 0.051000 | |
| 26508 | |
| 26509 > <TG_uM> | |
| 26510 0.030000 | |
| 26511 | |
| 26512 > <RL_uM> | |
| 26513 0.044000 | |
| 26514 | |
| 26515 > <set> | |
| 26516 1 | |
| 26517 | |
| 26518 $$$$ | |
| 26519 13-9 | |
| 26520 Cerius2 12180216033D 1 1.00000 | |
| 26521 Structure written by MMmdl. | |
| 26522 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 26523 -4.8136 1.0477 -2.4276 N 0 0 0 0 0 0 | |
| 26524 -4.6547 -0.1130 -3.0500 C 0 0 0 0 0 0 | |
| 26525 -3.4725 -0.6549 -3.3209 N 0 0 0 0 0 0 | |
| 26526 -2.3728 0.0077 -2.9440 C 0 0 0 0 0 0 | |
| 26527 -2.3903 1.2397 -2.2787 C 0 0 0 0 0 0 | |
| 26528 -3.7050 1.7114 -2.0499 C 0 0 0 0 0 0 | |
| 26529 -1.1597 -0.5827 -3.2518 C 0 0 0 0 0 0 | |
| 26530 0.0596 0.0037 -2.9143 C 0 0 0 0 0 0 | |
| 26531 0.1039 1.2188 -2.2241 C 0 0 0 0 0 0 | |
| 26532 -1.1269 1.8454 -1.9305 C 0 0 0 0 0 0 | |
| 26533 1.4450 1.8511 -1.8937 C 0 0 0 0 0 0 | |
| 26534 2.6386 0.1206 -0.4784 C 0 0 0 0 0 0 | |
| 26535 1.7643 0.2119 0.6146 C 0 0 0 0 0 0 | |
| 26536 1.9395 -0.5755 1.7576 C 0 0 0 0 0 0 | |
| 26537 3.0144 -1.4758 1.8019 C 0 0 0 0 0 0 | |
| 26538 3.9242 -1.5702 0.7392 C 0 0 0 0 0 0 | |
| 26539 3.7168 -0.7774 -0.3938 C 0 0 0 0 0 0 | |
| 26540 -3.9697 2.9130 -1.3985 N 0 0 0 0 0 0 | |
| 26541 -5.7681 -0.7921 -3.4363 N 0 0 0 0 0 0 | |
| 26542 -1.0904 3.4010 -1.1423 Cl 0 0 0 0 0 0 | |
| 26543 1.1349 -0.5395 2.8684 O 0 0 0 0 0 0 | |
| 26544 -0.0091 0.3106 2.8197 C 0 0 0 0 0 0 | |
| 26545 2.4921 0.8685 -1.6312 N 0 0 0 0 0 0 | |
| 26546 3.2214 -2.2292 2.9377 O 0 0 0 0 0 0 | |
| 26547 2.5197 -3.4729 2.8287 C 0 0 0 0 0 0 | |
| 26548 4.9594 -2.4545 0.9054 O 0 0 0 0 0 0 | |
| 26549 5.9233 -2.5345 -0.1426 C 0 0 0 0 0 0 | |
| 26550 -1.1494 -1.5369 -3.7785 H 0 0 0 0 0 0 | |
| 26551 0.9783 -0.5094 -3.1967 H 0 0 0 0 0 0 | |
| 26552 1.3941 2.5334 -1.0406 H 0 0 0 0 0 0 | |
| 26553 1.7459 2.4529 -2.7599 H 0 0 0 0 0 0 | |
| 26554 0.9385 0.9131 0.5655 H 0 0 0 0 0 0 | |
| 26555 4.3937 -0.8374 -1.2424 H 0 0 0 0 0 0 | |
| 26556 -3.6308 2.9316 -0.4373 H 0 0 0 0 0 0 | |
| 26557 -3.5855 3.7252 -1.8803 H 0 0 0 0 0 0 | |
| 26558 -5.6755 -1.6763 -3.9138 H 0 0 0 0 0 0 | |
| 26559 -6.6807 -0.4063 -3.2441 H 0 0 0 0 0 0 | |
| 26560 -0.5555 0.1851 3.7593 H 0 0 0 0 0 0 | |
| 26561 -0.6804 0.0242 2.0033 H 0 0 0 0 0 0 | |
| 26562 0.2861 1.3621 2.7435 H 0 0 0 0 0 0 | |
| 26563 3.1723 0.7475 -2.3805 H 0 0 0 0 0 0 | |
| 26564 2.7272 -4.0519 3.7332 H 0 0 0 0 0 0 | |
| 26565 2.8682 -4.0526 1.9671 H 0 0 0 0 0 0 | |
| 26566 1.4378 -3.3139 2.7684 H 0 0 0 0 0 0 | |
| 26567 6.6874 -3.2559 0.1630 H 0 0 0 0 0 0 | |
| 26568 6.4187 -1.5705 -0.2979 H 0 0 0 0 0 0 | |
| 26569 5.4674 -2.9032 -1.0671 H 0 0 0 0 0 0 | |
| 26570 1 2 2 0 0 0 | |
| 26571 1 6 1 0 0 0 | |
| 26572 2 3 1 0 0 0 | |
| 26573 2 19 1 0 0 0 | |
| 26574 3 4 2 0 0 0 | |
| 26575 4 5 1 0 0 0 | |
| 26576 4 7 1 0 0 0 | |
| 26577 5 6 2 0 0 0 | |
| 26578 5 10 1 0 0 0 | |
| 26579 6 18 1 0 0 0 | |
| 26580 7 8 2 0 0 0 | |
| 26581 7 28 1 0 0 0 | |
| 26582 8 9 1 0 0 0 | |
| 26583 8 29 1 0 0 0 | |
| 26584 9 10 2 0 0 0 | |
| 26585 9 11 1 0 0 0 | |
| 26586 10 20 1 0 0 0 | |
| 26587 11 23 1 0 0 0 | |
| 26588 11 30 1 0 0 0 | |
| 26589 11 31 1 0 0 0 | |
| 26590 12 13 2 0 0 0 | |
| 26591 12 17 1 0 0 0 | |
| 26592 12 23 1 0 0 0 | |
| 26593 13 14 1 0 0 0 | |
| 26594 13 32 1 0 0 0 | |
| 26595 14 15 2 0 0 0 | |
| 26596 14 21 1 0 0 0 | |
| 26597 15 16 1 0 0 0 | |
| 26598 15 24 1 0 0 0 | |
| 26599 16 17 2 0 0 0 | |
| 26600 16 26 1 0 0 0 | |
| 26601 17 33 1 0 0 0 | |
| 26602 18 34 1 0 0 0 | |
| 26603 18 35 1 0 0 0 | |
| 26604 19 36 1 0 0 0 | |
| 26605 19 37 1 0 0 0 | |
| 26606 21 22 1 0 0 0 | |
| 26607 22 38 1 0 0 0 | |
| 26608 22 39 1 0 0 0 | |
| 26609 22 40 1 0 0 0 | |
| 26610 23 41 1 0 0 0 | |
| 26611 24 25 1 0 0 0 | |
| 26612 25 42 1 0 0 0 | |
| 26613 25 43 1 0 0 0 | |
| 26614 25 44 1 0 0 0 | |
| 26615 26 27 1 0 0 0 | |
| 26616 27 45 1 0 0 0 | |
| 26617 27 46 1 0 0 0 | |
| 26618 27 47 1 0 0 0 | |
| 26619 M END | |
| 26620 > <Name> | |
| 26621 13-9 | |
| 26622 | |
| 26623 > <Family> | |
| 26624 G.1 | |
| 26625 | |
| 26626 > <PC_uM> | |
| 26627 0.033000 | |
| 26628 | |
| 26629 > <TG_uM> | |
| 26630 0.005200 | |
| 26631 | |
| 26632 > <RL_uM> | |
| 26633 0.005900 | |
| 26634 | |
| 26635 > <set> | |
| 26636 0 | |
| 26637 | |
| 26638 $$$$ | |
| 26639 13-10 | |
| 26640 Cerius2 12180216033D 1 1.00000 | |
| 26641 Structure written by MMmdl. | |
| 26642 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 26643 -5.0719 1.5779 -1.6069 N 0 0 0 0 0 0 | |
| 26644 -5.0537 0.3938 -2.2053 C 0 0 0 0 0 0 | |
| 26645 -3.9423 -0.2621 -2.5210 N 0 0 0 0 0 0 | |
| 26646 -2.7682 0.3034 -2.2181 C 0 0 0 0 0 0 | |
| 26647 -2.6374 1.5463 -1.5881 C 0 0 0 0 0 0 | |
| 26648 -3.8883 2.1439 -1.3047 C 0 0 0 0 0 0 | |
| 26649 -1.6322 -0.4062 -2.5660 C 0 0 0 0 0 0 | |
| 26650 -0.3470 0.0697 -2.3056 C 0 0 0 0 0 0 | |
| 26651 -0.1538 1.2945 -1.6622 C 0 0 0 0 0 0 | |
| 26652 -1.3070 2.0385 -1.3232 C 0 0 0 0 0 0 | |
| 26653 1.2457 1.8317 -1.3931 C 0 0 0 0 0 0 | |
| 26654 2.6418 -0.0061 -0.3852 C 0 0 0 0 0 0 | |
| 26655 1.8240 -0.0983 0.7636 C 0 0 0 0 0 0 | |
| 26656 2.1341 -0.9299 1.8529 C 0 0 0 0 0 0 | |
| 26657 3.2968 -1.7034 1.8019 C 0 0 0 0 0 0 | |
| 26658 4.1461 -1.6056 0.7021 C 0 0 0 0 0 0 | |
| 26659 3.8083 -0.7913 -0.3838 C 0 0 0 0 0 0 | |
| 26660 -4.0065 3.3761 -0.6683 N 0 0 0 0 0 0 | |
| 26661 -6.2437 -0.1872 -2.5150 N 0 0 0 0 0 0 | |
| 26662 -1.0812 3.6018 -0.5813 Cl 0 0 0 0 0 0 | |
| 26663 1.3771 -1.0547 2.9902 O 0 0 0 0 0 0 | |
| 26664 0.1605 -0.3134 3.0540 C 0 0 0 0 0 0 | |
| 26665 2.3115 0.8102 -1.4643 N 0 0 0 0 0 0 | |
| 26666 3.6458 -2.5013 2.8646 O 0 0 0 0 0 0 | |
| 26667 3.1184 -3.8190 2.6759 C 0 0 0 0 0 0 | |
| 26668 5.2878 -2.3645 0.6469 O 0 0 0 0 0 0 | |
| 26669 6.4251 -1.5641 0.9887 C 0 0 0 0 0 0 | |
| 26670 3.1065 0.7909 -2.6965 C 0 0 0 0 0 0 | |
| 26671 -1.7380 -1.3709 -3.0619 H 0 0 0 0 0 0 | |
| 26672 0.4985 -0.5430 -2.6136 H 0 0 0 0 0 0 | |
| 26673 1.3007 2.3216 -0.4142 H 0 0 0 0 0 0 | |
| 26674 1.4410 2.6203 -2.1318 H 0 0 0 0 0 0 | |
| 26675 0.9116 0.4864 0.8029 H 0 0 0 0 0 0 | |
| 26676 4.4915 -0.7791 -1.2295 H 0 0 0 0 0 0 | |
| 26677 -3.6299 3.3778 0.2787 H 0 0 0 0 0 0 | |
| 26678 -3.5641 4.1382 -1.1808 H 0 0 0 0 0 0 | |
| 26679 -6.2579 -1.0872 -2.9715 H 0 0 0 0 0 0 | |
| 26680 -7.1055 0.2875 -2.2906 H 0 0 0 0 0 0 | |
| 26681 -0.3193 -0.5436 4.0103 H 0 0 0 0 0 0 | |
| 26682 -0.5265 -0.6136 2.2559 H 0 0 0 0 0 0 | |
| 26683 0.3551 0.7638 3.0295 H 0 0 0 0 0 0 | |
| 26684 3.4077 -4.4202 3.5429 H 0 0 0 0 0 0 | |
| 26685 3.5384 -4.2900 1.7807 H 0 0 0 0 0 0 | |
| 26686 2.0243 -3.8049 2.6218 H 0 0 0 0 0 0 | |
| 26687 7.2954 -2.2250 1.0393 H 0 0 0 0 0 0 | |
| 26688 6.2989 -1.0916 1.9693 H 0 0 0 0 0 0 | |
| 26689 6.6172 -0.8075 0.2207 H 0 0 0 0 0 0 | |
| 26690 4.1006 1.2153 -2.5203 H 0 0 0 0 0 0 | |
| 26691 2.6324 1.3788 -3.4906 H 0 0 0 0 0 0 | |
| 26692 3.2059 -0.2291 -3.0844 H 0 0 0 0 0 0 | |
| 26693 1 2 2 0 0 0 | |
| 26694 1 6 1 0 0 0 | |
| 26695 2 3 1 0 0 0 | |
| 26696 2 19 1 0 0 0 | |
| 26697 3 4 2 0 0 0 | |
| 26698 4 5 1 0 0 0 | |
| 26699 4 7 1 0 0 0 | |
| 26700 5 6 2 0 0 0 | |
| 26701 5 10 1 0 0 0 | |
| 26702 6 18 1 0 0 0 | |
| 26703 7 8 2 0 0 0 | |
| 26704 7 29 1 0 0 0 | |
| 26705 8 9 1 0 0 0 | |
| 26706 8 30 1 0 0 0 | |
| 26707 9 10 2 0 0 0 | |
| 26708 9 11 1 0 0 0 | |
| 26709 10 20 1 0 0 0 | |
| 26710 11 23 1 0 0 0 | |
| 26711 11 31 1 0 0 0 | |
| 26712 11 32 1 0 0 0 | |
| 26713 12 13 2 0 0 0 | |
| 26714 12 17 1 0 0 0 | |
| 26715 12 23 1 0 0 0 | |
| 26716 13 14 1 0 0 0 | |
| 26717 13 33 1 0 0 0 | |
| 26718 14 15 2 0 0 0 | |
| 26719 14 21 1 0 0 0 | |
| 26720 15 16 1 0 0 0 | |
| 26721 15 24 1 0 0 0 | |
| 26722 16 17 2 0 0 0 | |
| 26723 16 26 1 0 0 0 | |
| 26724 17 34 1 0 0 0 | |
| 26725 18 35 1 0 0 0 | |
| 26726 18 36 1 0 0 0 | |
| 26727 19 37 1 0 0 0 | |
| 26728 19 38 1 0 0 0 | |
| 26729 21 22 1 0 0 0 | |
| 26730 22 39 1 0 0 0 | |
| 26731 22 40 1 0 0 0 | |
| 26732 22 41 1 0 0 0 | |
| 26733 23 28 1 0 0 0 | |
| 26734 24 25 1 0 0 0 | |
| 26735 25 42 1 0 0 0 | |
| 26736 25 43 1 0 0 0 | |
| 26737 25 44 1 0 0 0 | |
| 26738 26 27 1 0 0 0 | |
| 26739 27 45 1 0 0 0 | |
| 26740 27 46 1 0 0 0 | |
| 26741 27 47 1 0 0 0 | |
| 26742 28 48 1 0 0 0 | |
| 26743 28 49 1 0 0 0 | |
| 26744 28 50 1 0 0 0 | |
| 26745 M END | |
| 26746 > <Name> | |
| 26747 13-10 | |
| 26748 | |
| 26749 > <Family> | |
| 26750 G.1 | |
| 26751 | |
| 26752 > <PC_uM> | |
| 26753 0.012000 | |
| 26754 | |
| 26755 > <TG_uM> | |
| 26756 0.006400 | |
| 26757 | |
| 26758 > <RL_uM> | |
| 26759 0.012000 | |
| 26760 | |
| 26761 > <set> | |
| 26762 1 | |
| 26763 | |
| 26764 $$$$ | |
| 26765 13-11 | |
| 26766 Cerius2 12180216033D 1 1.00000 | |
| 26767 Structure written by MMmdl. | |
| 26768 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 26769 -4.8185 0.2521 -2.9509 N 0 0 0 0 0 0 | |
| 26770 -4.5257 -0.9067 -3.5281 C 0 0 0 0 0 0 | |
| 26771 -3.2963 -1.4044 -3.6159 N 0 0 0 0 0 0 | |
| 26772 -2.2900 -0.6938 -3.0939 C 0 0 0 0 0 0 | |
| 26773 -2.4543 0.5422 -2.4615 C 0 0 0 0 0 0 | |
| 26774 -3.8028 0.9638 -2.4271 C 0 0 0 0 0 0 | |
| 26775 -1.0211 -1.2378 -3.2017 C 0 0 0 0 0 0 | |
| 26776 0.1134 -0.5967 -2.6982 C 0 0 0 0 0 0 | |
| 26777 0.0135 0.6337 -2.0568 C 0 0 0 0 0 0 | |
| 26778 -1.2817 1.1981 -1.9477 C 0 0 0 0 0 0 | |
| 26779 1.1189 1.2885 -1.5402 N 0 0 0 0 0 0 | |
| 26780 2.5759 -0.2642 -0.3026 C 0 0 0 0 0 0 | |
| 26781 2.0748 0.0586 0.9755 C 0 0 0 0 0 0 | |
| 26782 2.1634 -0.8371 2.0428 C 0 0 0 0 0 0 | |
| 26783 2.7739 -2.0703 1.8397 C 0 0 0 0 0 0 | |
| 26784 3.2899 -2.4042 0.5811 C 0 0 0 0 0 0 | |
| 26785 3.2003 -1.5110 -0.4923 C 0 0 0 0 0 0 | |
| 26786 -4.2002 2.1637 -1.8448 N 0 0 0 0 0 0 | |
| 26787 -5.5443 -1.6310 -4.0635 N 0 0 0 0 0 0 | |
| 26788 -1.3990 2.7461 -1.1411 Cl 0 0 0 0 0 0 | |
| 26789 1.6287 -0.3878 3.2184 O 0 0 0 0 0 0 | |
| 26790 1.6456 -1.2964 4.3188 C 0 0 0 0 0 0 | |
| 26791 3.6952 -1.7586 -1.7455 O 0 0 0 0 0 0 | |
| 26792 4.2377 -3.0546 -1.9942 C 0 0 0 0 0 0 | |
| 26793 2.4685 0.7548 -1.4201 C 0 0 0 0 0 0 | |
| 26794 -0.8955 -2.2010 -3.6960 H 0 0 0 0 0 0 | |
| 26795 1.0724 -1.0914 -2.8293 H 0 0 0 0 0 0 | |
| 26796 0.9589 2.1997 -1.1105 H 0 0 0 0 0 0 | |
| 26797 1.6020 1.0273 1.1365 H 0 0 0 0 0 0 | |
| 26798 2.8760 -2.8003 2.6382 H 0 0 0 0 0 0 | |
| 26799 3.7647 -3.3768 0.4801 H 0 0 0 0 0 0 | |
| 26800 -3.9894 2.2162 -0.8491 H 0 0 0 0 0 0 | |
| 26801 -3.7899 2.9821 -2.2925 H 0 0 0 0 0 0 | |
| 26802 -5.3475 -2.5129 -4.5131 H 0 0 0 0 0 0 | |
| 26803 -6.4889 -1.2783 -4.0173 H 0 0 0 0 0 0 | |
| 26804 1.1616 -0.8015 5.1665 H 0 0 0 0 0 0 | |
| 26805 2.6720 -1.5366 4.6146 H 0 0 0 0 0 0 | |
| 26806 1.0748 -2.2023 4.0898 H 0 0 0 0 0 0 | |
| 26807 4.5426 -3.0902 -3.0443 H 0 0 0 0 0 0 | |
| 26808 3.4847 -3.8345 -1.8385 H 0 0 0 0 0 0 | |
| 26809 5.1290 -3.2313 -1.3834 H 0 0 0 0 0 0 | |
| 26810 3.1499 1.5804 -1.1793 H 0 0 0 0 0 0 | |
| 26811 2.8023 0.3675 -2.3877 H 0 0 0 0 0 0 | |
| 26812 1 2 2 0 0 0 | |
| 26813 1 6 1 0 0 0 | |
| 26814 2 3 1 0 0 0 | |
| 26815 2 19 1 0 0 0 | |
| 26816 3 4 2 0 0 0 | |
| 26817 4 5 1 0 0 0 | |
| 26818 4 7 1 0 0 0 | |
| 26819 5 6 2 0 0 0 | |
| 26820 5 10 1 0 0 0 | |
| 26821 6 18 1 0 0 0 | |
| 26822 7 8 2 0 0 0 | |
| 26823 7 26 1 0 0 0 | |
| 26824 8 9 1 0 0 0 | |
| 26825 8 27 1 0 0 0 | |
| 26826 9 10 2 0 0 0 | |
| 26827 9 11 1 0 0 0 | |
| 26828 10 20 1 0 0 0 | |
| 26829 11 25 1 0 0 0 | |
| 26830 11 28 1 0 0 0 | |
| 26831 12 13 2 0 0 0 | |
| 26832 12 17 1 0 0 0 | |
| 26833 12 25 1 0 0 0 | |
| 26834 13 14 1 0 0 0 | |
| 26835 13 29 1 0 0 0 | |
| 26836 14 15 2 0 0 0 | |
| 26837 14 21 1 0 0 0 | |
| 26838 15 16 1 0 0 0 | |
| 26839 15 30 1 0 0 0 | |
| 26840 16 17 2 0 0 0 | |
| 26841 16 31 1 0 0 0 | |
| 26842 17 23 1 0 0 0 | |
| 26843 18 32 1 0 0 0 | |
| 26844 18 33 1 0 0 0 | |
| 26845 19 34 1 0 0 0 | |
| 26846 19 35 1 0 0 0 | |
| 26847 21 22 1 0 0 0 | |
| 26848 22 36 1 0 0 0 | |
| 26849 22 37 1 0 0 0 | |
| 26850 22 38 1 0 0 0 | |
| 26851 23 24 1 0 0 0 | |
| 26852 24 39 1 0 0 0 | |
| 26853 24 40 1 0 0 0 | |
| 26854 24 41 1 0 0 0 | |
| 26855 25 42 1 0 0 0 | |
| 26856 25 43 1 0 0 0 | |
| 26857 M END | |
| 26858 > <Name> | |
| 26859 13-11 | |
| 26860 | |
| 26861 > <Family> | |
| 26862 G.1 | |
| 26863 | |
| 26864 > <PC_uM> | |
| 26865 0.053000 | |
| 26866 | |
| 26867 > <TG_uM> | |
| 26868 0.017000 | |
| 26869 | |
| 26870 > <RL_uM> | |
| 26871 0.028000 | |
| 26872 | |
| 26873 > <set> | |
| 26874 2 | |
| 26875 | |
| 26876 $$$$ | |
| 26877 13-12 | |
| 26878 Cerius2 12180216033D 1 1.00000 | |
| 26879 Structure written by MMmdl. | |
| 26880 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 26881 -5.8516 2.2039 -0.6504 N 0 0 0 0 0 0 | |
| 26882 -6.0177 0.8876 -0.6123 C 0 0 0 0 0 0 | |
| 26883 -5.0189 0.0134 -0.5475 N 0 0 0 0 0 0 | |
| 26884 -3.7678 0.4864 -0.5179 C 0 0 0 0 0 0 | |
| 26885 -3.4488 1.8477 -0.5513 C 0 0 0 0 0 0 | |
| 26886 -4.5914 2.6761 -0.6204 C 0 0 0 0 0 0 | |
| 26887 -2.7482 -0.4484 -0.4505 C 0 0 0 0 0 0 | |
| 26888 -1.3995 -0.0844 -0.4130 C 0 0 0 0 0 0 | |
| 26889 -1.0199 1.2537 -0.4424 C 0 0 0 0 0 0 | |
| 26890 -2.0583 2.2157 -0.5121 C 0 0 0 0 0 0 | |
| 26891 0.3104 1.6406 -0.4026 N 0 0 0 0 0 0 | |
| 26892 4.0600 0.7341 -0.1787 C 0 0 0 0 0 0 | |
| 26893 4.0867 -0.6723 -0.1851 C 0 0 0 0 0 0 | |
| 26894 5.2895 -1.3815 -0.0945 C 0 0 0 0 0 0 | |
| 26895 6.4864 -0.6804 0.0046 C 0 0 0 0 0 0 | |
| 26896 6.4832 0.7187 0.0105 C 0 0 0 0 0 0 | |
| 26897 5.2834 1.4307 -0.0815 C 0 0 0 0 0 0 | |
| 26898 -4.5120 4.0649 -0.6659 N 0 0 0 0 0 0 | |
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| 26900 -1.5716 3.8955 -0.5478 Cl 0 0 0 0 0 0 | |
| 26901 5.1553 -2.7427 -0.1134 O 0 0 0 0 0 0 | |
| 26902 6.3574 -3.5078 -0.0376 C 0 0 0 0 0 0 | |
| 26903 5.1937 2.7994 -0.0865 O 0 0 0 0 0 0 | |
| 26904 6.4100 3.5373 0.0181 C 0 0 0 0 0 0 | |
| 26905 1.4483 0.7319 -0.3268 C 0 0 0 0 0 0 | |
| 26906 2.7641 1.5233 -0.2801 C 0 0 0 0 0 0 | |
| 26907 -2.9995 -1.5087 -0.4252 H 0 0 0 0 0 0 | |
| 26908 -0.6611 -0.8811 -0.3601 H 0 0 0 0 0 0 | |
| 26909 0.5024 2.6431 -0.4346 H 0 0 0 0 0 0 | |
| 26910 3.1662 -1.2477 -0.2623 H 0 0 0 0 0 0 | |
| 26911 7.4461 -1.1849 0.0788 H 0 0 0 0 0 0 | |
| 26912 7.4447 1.2198 0.0882 H 0 0 0 0 0 0 | |
| 26913 -4.0698 4.4695 0.1588 H 0 0 0 0 0 0 | |
| 26914 -4.0165 4.4124 -1.4863 H 0 0 0 0 0 0 | |
| 26915 -7.4425 -0.5961 -0.6143 H 0 0 0 0 0 0 | |
| 26916 -8.0668 1.0401 -0.6908 H 0 0 0 0 0 0 | |
| 26917 6.0808 -4.5659 -0.0709 H 0 0 0 0 0 0 | |
| 26918 6.8787 -3.3282 0.9083 H 0 0 0 0 0 0 | |
| 26919 7.0073 -3.3052 -0.8952 H 0 0 0 0 0 0 | |
| 26920 6.1554 4.6013 0.0008 H 0 0 0 0 0 0 | |
| 26921 7.0659 3.3376 -0.8355 H 0 0 0 0 0 0 | |
| 26922 6.9148 3.3309 0.9674 H 0 0 0 0 0 0 | |
| 26923 1.4459 0.0733 -1.2034 H 0 0 0 0 0 0 | |
| 26924 1.3618 0.1135 0.5747 H 0 0 0 0 0 0 | |
| 26925 2.8205 2.1470 -1.1825 H 0 0 0 0 0 0 | |
| 26926 2.7168 2.2048 0.5802 H 0 0 0 0 0 0 | |
| 26927 1 2 2 0 0 0 | |
| 26928 1 6 1 0 0 0 | |
| 26929 2 3 1 0 0 0 | |
| 26930 2 19 1 0 0 0 | |
| 26931 3 4 2 0 0 0 | |
| 26932 4 5 1 0 0 0 | |
| 26933 4 7 1 0 0 0 | |
| 26934 5 6 2 0 0 0 | |
| 26935 5 10 1 0 0 0 | |
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| 26937 7 8 2 0 0 0 | |
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| 26939 8 9 1 0 0 0 | |
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| 26941 9 10 2 0 0 0 | |
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| 26958 18 33 1 0 0 0 | |
| 26959 18 34 1 0 0 0 | |
| 26960 19 35 1 0 0 0 | |
| 26961 19 36 1 0 0 0 | |
| 26962 21 22 1 0 0 0 | |
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| 26971 25 43 1 0 0 0 | |
| 26972 25 44 1 0 0 0 | |
| 26973 26 45 1 0 0 0 | |
| 26974 26 46 1 0 0 0 | |
| 26975 M END | |
| 26976 > <Name> | |
| 26977 13-12 | |
| 26978 | |
| 26979 > <Family> | |
| 26980 G.1 | |
| 26981 | |
| 26982 > <PC_uM> | |
| 26983 12.000000 | |
| 26984 | |
| 26985 > <TG_uM> | |
| 26986 0.990000 | |
| 26987 | |
| 26988 > <RL_uM> | |
| 26989 2.100000 | |
| 26990 | |
| 26991 > <set> | |
| 26992 1 | |
| 26993 | |
| 26994 $$$$ | |
| 26995 13-13 | |
| 26996 Cerius2 12180216033D 1 1.00000 | |
| 26997 Structure written by MMmdl. | |
| 26998 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 26999 -6.6911 0.1935 0.0353 N 0 0 0 0 0 0 | |
| 27000 -6.7426 -1.0821 0.3993 C 0 0 0 0 0 0 | |
| 27001 -5.6719 -1.8295 0.6445 N 0 0 0 0 0 0 | |
| 27002 -4.4669 -1.2629 0.5179 C 0 0 0 0 0 0 | |
| 27003 -4.2681 0.0715 0.1490 C 0 0 0 0 0 0 | |
| 27004 -5.4774 0.7633 -0.0773 C 0 0 0 0 0 0 | |
| 27005 -3.3697 -2.0687 0.7711 C 0 0 0 0 0 0 | |
| 27006 -2.0576 -1.5983 0.6743 C 0 0 0 0 0 0 | |
| 27007 -1.7961 -0.2794 0.3168 C 0 0 0 0 0 0 | |
| 27008 -2.9149 0.5507 0.0559 C 0 0 0 0 0 0 | |
| 27009 -0.5037 0.2117 0.2178 N 0 0 0 0 0 0 | |
| 27010 4.4532 0.4105 0.3362 C 0 0 0 0 0 0 | |
| 27011 5.1101 0.3606 -0.9070 C 0 0 0 0 0 0 | |
| 27012 6.2406 1.1402 -1.1612 C 0 0 0 0 0 0 | |
| 27013 6.7188 1.9828 -0.1620 C 0 0 0 0 0 0 | |
| 27014 6.0708 2.0486 1.0788 C 0 0 0 0 0 0 | |
| 27015 4.9381 1.2715 1.3366 C 0 0 0 0 0 0 | |
| 27016 -5.5289 2.0695 -0.5150 N 0 0 0 0 0 0 | |
| 27017 -7.9658 -1.6628 0.5254 N 0 0 0 0 0 0 | |
| 27018 -2.5762 2.2138 -0.3691 Cl 0 0 0 0 0 0 | |
| 27019 6.7765 0.9873 -2.4098 O 0 0 0 0 0 0 | |
| 27020 7.9283 1.7728 -2.7144 C 0 0 0 0 0 0 | |
| 27021 4.2409 1.2763 2.5156 O 0 0 0 0 0 0 | |
| 27022 4.6856 2.1677 3.5360 C 0 0 0 0 0 0 | |
| 27023 0.7050 -0.5506 0.4860 C 0 0 0 0 0 0 | |
| 27024 3.2225 -0.4456 0.5484 C 0 0 0 0 0 0 | |
| 27025 1.9345 0.3294 0.2650 C 0 0 0 0 0 0 | |
| 27026 -3.5275 -3.1088 1.0562 H 0 0 0 0 0 0 | |
| 27027 -1.2521 -2.2967 0.8893 H 0 0 0 0 0 0 | |
| 27028 -0.4002 1.1926 -0.0465 H 0 0 0 0 0 0 | |
| 27029 4.7329 -0.2959 -1.6910 H 0 0 0 0 0 0 | |
| 27030 7.5950 2.6092 -0.3081 H 0 0 0 0 0 0 | |
| 27031 6.4846 2.7246 1.8230 H 0 0 0 0 0 0 | |
| 27032 -4.7938 2.7114 -0.2367 H 0 0 0 0 0 0 | |
| 27033 -6.4535 2.4706 -0.6288 H 0 0 0 0 0 0 | |
| 27034 -8.0348 -2.6322 0.7969 H 0 0 0 0 0 0 | |
| 27035 -8.7973 -1.1206 0.3435 H 0 0 0 0 0 0 | |
| 27036 8.2279 1.5395 -3.7406 H 0 0 0 0 0 0 | |
| 27037 8.7644 1.5165 -2.0556 H 0 0 0 0 0 0 | |
| 27038 7.6983 2.8424 -2.6684 H 0 0 0 0 0 0 | |
| 27039 4.0128 2.0548 4.3915 H 0 0 0 0 0 0 | |
| 27040 4.6285 3.2089 3.2021 H 0 0 0 0 0 0 | |
| 27041 5.6957 1.9099 3.8702 H 0 0 0 0 0 0 | |
| 27042 0.7543 -1.4186 -0.1819 H 0 0 0 0 0 0 | |
| 27043 0.6951 -0.9104 1.5216 H 0 0 0 0 0 0 | |
| 27044 3.2180 -0.8386 1.5727 H 0 0 0 0 0 0 | |
| 27045 3.2764 -1.3284 -0.1019 H 0 0 0 0 0 0 | |
| 27046 1.8737 1.2146 0.9111 H 0 0 0 0 0 0 | |
| 27047 1.9407 0.7028 -0.7675 H 0 0 0 0 0 0 | |
| 27048 1 2 2 0 0 0 | |
| 27049 1 6 1 0 0 0 | |
| 27050 2 3 1 0 0 0 | |
| 27051 2 19 1 0 0 0 | |
| 27052 3 4 2 0 0 0 | |
| 27053 4 5 1 0 0 0 | |
| 27054 4 7 1 0 0 0 | |
| 27055 5 6 2 0 0 0 | |
| 27056 5 10 1 0 0 0 | |
| 27057 6 18 1 0 0 0 | |
| 27058 7 8 2 0 0 0 | |
| 27059 7 28 1 0 0 0 | |
| 27060 8 9 1 0 0 0 | |
| 27061 8 29 1 0 0 0 | |
| 27062 9 10 2 0 0 0 | |
| 27063 9 11 1 0 0 0 | |
| 27064 10 20 1 0 0 0 | |
| 27065 11 25 1 0 0 0 | |
| 27066 11 30 1 0 0 0 | |
| 27067 12 13 2 0 0 0 | |
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| 27070 13 14 1 0 0 0 | |
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| 27072 14 15 2 0 0 0 | |
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| 27074 15 16 1 0 0 0 | |
| 27075 15 32 1 0 0 0 | |
| 27076 16 17 2 0 0 0 | |
| 27077 16 33 1 0 0 0 | |
| 27078 17 23 1 0 0 0 | |
| 27079 18 34 1 0 0 0 | |
| 27080 18 35 1 0 0 0 | |
| 27081 19 36 1 0 0 0 | |
| 27082 19 37 1 0 0 0 | |
| 27083 21 22 1 0 0 0 | |
| 27084 22 38 1 0 0 0 | |
| 27085 22 39 1 0 0 0 | |
| 27086 22 40 1 0 0 0 | |
| 27087 23 24 1 0 0 0 | |
| 27088 24 41 1 0 0 0 | |
| 27089 24 42 1 0 0 0 | |
| 27090 24 43 1 0 0 0 | |
| 27091 25 27 1 0 0 0 | |
| 27092 25 44 1 0 0 0 | |
| 27093 25 45 1 0 0 0 | |
| 27094 26 27 1 0 0 0 | |
| 27095 26 46 1 0 0 0 | |
| 27096 26 47 1 0 0 0 | |
| 27097 27 48 1 0 0 0 | |
| 27098 27 49 1 0 0 0 | |
| 27099 M END | |
| 27100 > <Name> | |
| 27101 13-13 | |
| 27102 | |
| 27103 > <Family> | |
| 27104 G.1 | |
| 27105 | |
| 27106 > <PC_uM> | |
| 27107 26.000000 | |
| 27108 | |
| 27109 > <TG_uM> | |
| 27110 1.000000 | |
| 27111 | |
| 27112 > <RL_uM> | |
| 27113 1.900000 | |
| 27114 | |
| 27115 > <set> | |
| 27116 1 | |
| 27117 | |
| 27118 $$$$ | |
| 27119 13-14 | |
| 27120 Cerius2 12180216033D 1 1.00000 | |
| 27121 Structure written by MMmdl. | |
| 27122 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 27123 -4.8968 1.0587 -2.6571 N 0 0 0 0 0 0 | |
| 27124 -4.6953 -0.1248 -3.2229 C 0 0 0 0 0 0 | |
| 27125 -3.4987 -0.6823 -3.3754 N 0 0 0 0 0 0 | |
| 27126 -2.4290 -0.0119 -2.9327 C 0 0 0 0 0 0 | |
| 27127 -2.4952 1.2424 -2.3188 C 0 0 0 0 0 0 | |
| 27128 -3.8178 1.7304 -2.2130 C 0 0 0 0 0 0 | |
| 27129 -1.1962 -0.6183 -3.1072 C 0 0 0 0 0 0 | |
| 27130 -0.0028 -0.0222 -2.6917 C 0 0 0 0 0 0 | |
| 27131 -0.0033 1.2236 -2.0729 C 0 0 0 0 0 0 | |
| 27132 -1.2623 1.8496 -1.8920 C 0 0 0 0 0 0 | |
| 27133 1.1626 1.8348 -1.6443 N 0 0 0 0 0 0 | |
| 27134 2.6787 0.2280 -0.5592 C 0 0 0 0 0 0 | |
| 27135 2.1920 0.4471 0.7459 C 0 0 0 0 0 0 | |
| 27136 2.3601 -0.5108 1.7516 C 0 0 0 0 0 0 | |
| 27137 3.0408 -1.6990 1.4464 C 0 0 0 0 0 0 | |
| 27138 3.5838 -1.8964 0.1721 C 0 0 0 0 0 0 | |
| 27139 3.3851 -0.9515 -0.8326 C 0 0 0 0 0 0 | |
| 27140 -4.1217 2.9591 -1.6335 N 0 0 0 0 0 0 | |
| 27141 -5.7773 -0.8128 -3.6764 N 0 0 0 0 0 0 | |
| 27142 -1.2561 3.4139 -1.1086 Cl 0 0 0 0 0 0 | |
| 27143 1.9085 -0.3862 3.0405 O 0 0 0 0 0 0 | |
| 27144 1.1255 0.7657 3.3450 C 0 0 0 0 0 0 | |
| 27145 2.5005 1.2675 -1.6472 C 0 0 0 0 0 0 | |
| 27146 3.2295 -2.6499 2.4219 O 0 0 0 0 0 0 | |
| 27147 2.1597 -3.6000 2.3809 C 0 0 0 0 0 0 | |
| 27148 4.2592 -3.0474 -0.1431 O 0 0 0 0 0 0 | |
| 27149 5.6377 -2.9226 0.2236 C 0 0 0 0 0 0 | |
| 27150 -1.1475 -1.5959 -3.5865 H 0 0 0 0 0 0 | |
| 27151 0.9215 -0.5651 -2.8720 H 0 0 0 0 0 0 | |
| 27152 1.0723 2.7595 -1.2238 H 0 0 0 0 0 0 | |
| 27153 1.6733 1.3819 0.9435 H 0 0 0 0 0 0 | |
| 27154 3.7858 -1.1349 -1.8276 H 0 0 0 0 0 0 | |
| 27155 -3.8581 3.0160 -0.6504 H 0 0 0 0 0 0 | |
| 27156 -3.6938 3.7479 -2.1168 H 0 0 0 0 0 0 | |
| 27157 -5.6493 -1.7126 -4.1152 H 0 0 0 0 0 0 | |
| 27158 -6.7004 -0.4159 -3.5796 H 0 0 0 0 0 0 | |
| 27159 0.8142 0.6889 4.3912 H 0 0 0 0 0 0 | |
| 27160 0.2200 0.8010 2.7298 H 0 0 0 0 0 0 | |
| 27161 1.7158 1.6817 3.2396 H 0 0 0 0 0 0 | |
| 27162 3.2245 2.0704 -1.4639 H 0 0 0 0 0 0 | |
| 27163 2.7369 0.8592 -2.6365 H 0 0 0 0 0 0 | |
| 27164 2.3338 -4.3321 3.1751 H 0 0 0 0 0 0 | |
| 27165 2.1398 -4.1348 1.4251 H 0 0 0 0 0 0 | |
| 27166 1.1934 -3.1187 2.5683 H 0 0 0 0 0 0 | |
| 27167 6.1481 -3.8409 -0.0824 H 0 0 0 0 0 0 | |
| 27168 5.7532 -2.8156 1.3073 H 0 0 0 0 0 0 | |
| 27169 6.1104 -2.0816 -0.2958 H 0 0 0 0 0 0 | |
| 27170 1 2 2 0 0 0 | |
| 27171 1 6 1 0 0 0 | |
| 27172 2 3 1 0 0 0 | |
| 27173 2 19 1 0 0 0 | |
| 27174 3 4 2 0 0 0 | |
| 27175 4 5 1 0 0 0 | |
| 27176 4 7 1 0 0 0 | |
| 27177 5 6 2 0 0 0 | |
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| 27179 6 18 1 0 0 0 | |
| 27180 7 8 2 0 0 0 | |
| 27181 7 28 1 0 0 0 | |
| 27182 8 9 1 0 0 0 | |
| 27183 8 29 1 0 0 0 | |
| 27184 9 10 2 0 0 0 | |
| 27185 9 11 1 0 0 0 | |
| 27186 10 20 1 0 0 0 | |
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| 27188 11 30 1 0 0 0 | |
| 27189 12 13 2 0 0 0 | |
| 27190 12 17 1 0 0 0 | |
| 27191 12 23 1 0 0 0 | |
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| 27194 14 15 2 0 0 0 | |
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| 27198 16 17 2 0 0 0 | |
| 27199 16 26 1 0 0 0 | |
| 27200 17 32 1 0 0 0 | |
| 27201 18 33 1 0 0 0 | |
| 27202 18 34 1 0 0 0 | |
| 27203 19 35 1 0 0 0 | |
| 27204 19 36 1 0 0 0 | |
| 27205 21 22 1 0 0 0 | |
| 27206 22 37 1 0 0 0 | |
| 27207 22 38 1 0 0 0 | |
| 27208 22 39 1 0 0 0 | |
| 27209 23 40 1 0 0 0 | |
| 27210 23 41 1 0 0 0 | |
| 27211 24 25 1 0 0 0 | |
| 27212 25 42 1 0 0 0 | |
| 27213 25 43 1 0 0 0 | |
| 27214 25 44 1 0 0 0 | |
| 27215 26 27 1 0 0 0 | |
| 27216 27 45 1 0 0 0 | |
| 27217 27 46 1 0 0 0 | |
| 27218 27 47 1 0 0 0 | |
| 27219 M END | |
| 27220 > <Name> | |
| 27221 13-14 | |
| 27222 | |
| 27223 > <Family> | |
| 27224 G.1 | |
| 27225 | |
| 27226 > <PC_uM> | |
| 27227 0.033000 | |
| 27228 | |
| 27229 > <TG_uM> | |
| 27230 0.007000 | |
| 27231 | |
| 27232 > <RL_uM> | |
| 27233 0.006000 | |
| 27234 | |
| 27235 > <set> | |
| 27236 1 | |
| 27237 | |
| 27238 $$$$ | |
| 27239 13-15 | |
| 27240 Cerius2 12180216033D 1 1.00000 | |
| 27241 Structure written by MMmdl. | |
| 27242 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 27243 -4.4683 -2.6785 3.4405 N 0 0 0 0 0 0 | |
| 27244 -4.0750 -3.9236 3.6760 C 0 0 0 0 0 0 | |
| 27245 -2.8025 -4.2953 3.7720 N 0 0 0 0 0 0 | |
| 27246 -1.8581 -3.3571 3.6352 C 0 0 0 0 0 0 | |
| 27247 -2.1303 -2.0057 3.3910 C 0 0 0 0 0 0 | |
| 27248 -3.5160 -1.7375 3.3003 C 0 0 0 0 0 0 | |
| 27249 -0.5432 -3.7759 3.7544 C 0 0 0 0 0 0 | |
| 27250 0.5319 -2.8940 3.6410 C 0 0 0 0 0 0 | |
| 27251 0.3205 -1.5385 3.4018 C 0 0 0 0 0 0 | |
| 27252 -1.0179 -1.0978 3.2716 C 0 0 0 0 0 0 | |
| 27253 1.4415 -0.7219 3.2448 N 0 0 0 0 0 0 | |
| 27254 2.7395 1.8883 0.7736 C 0 0 0 0 0 0 | |
| 27255 1.8461 2.0427 -0.3011 C 0 0 0 0 0 0 | |
| 27256 2.2680 2.6103 -1.5051 C 0 0 0 0 0 0 | |
| 27257 3.6030 3.0306 -1.6228 C 0 0 0 0 0 0 | |
| 27258 4.5018 2.9285 -0.5475 C 0 0 0 0 0 0 | |
| 27259 4.0619 2.3462 0.6430 C 0 0 0 0 0 0 | |
| 27260 -4.0216 -0.4690 3.0327 N 0 0 0 0 0 0 | |
| 27261 -5.0320 -4.8775 3.8321 N 0 0 0 0 0 0 | |
| 27262 -1.2926 0.6137 3.0541 Cl 0 0 0 0 0 0 | |
| 27263 1.4758 2.7997 -2.6078 O 0 0 0 0 0 0 | |
| 27264 0.1204 2.3674 -2.5245 C 0 0 0 0 0 0 | |
| 27265 4.0229 3.6224 -2.7960 O 0 0 0 0 0 0 | |
| 27266 4.5287 2.6195 -3.6845 C 0 0 0 0 0 0 | |
| 27267 5.7630 3.4210 -0.7661 O 0 0 0 0 0 0 | |
| 27268 6.6919 3.3369 0.3125 C 0 0 0 0 0 0 | |
| 27269 1.7373 -0.1557 1.9265 C 0 0 0 0 0 0 | |
| 27270 2.2778 1.2728 2.0789 C 0 0 0 0 0 0 | |
| 27271 -0.3337 -4.8291 3.9418 H 0 0 0 0 0 0 | |
| 27272 1.5437 -3.2860 3.7346 H 0 0 0 0 0 0 | |
| 27273 2.2738 -1.0084 3.7642 H 0 0 0 0 0 0 | |
| 27274 0.8169 1.7171 -0.1693 H 0 0 0 0 0 0 | |
| 27275 4.7300 2.2416 1.4939 H 0 0 0 0 0 0 | |
| 27276 -3.7443 0.2295 3.7219 H 0 0 0 0 0 0 | |
| 27277 -3.7598 -0.1185 2.1126 H 0 0 0 0 0 0 | |
| 27278 -4.7634 -5.8295 4.0317 H 0 0 0 0 0 0 | |
| 27279 -6.0067 -4.6188 3.7870 H 0 0 0 0 0 0 | |
| 27280 -0.3572 2.5833 -3.4848 H 0 0 0 0 0 0 | |
| 27281 -0.4207 2.9215 -1.7509 H 0 0 0 0 0 0 | |
| 27282 0.0610 1.2869 -2.3585 H 0 0 0 0 0 0 | |
| 27283 4.8946 3.1261 -4.5824 H 0 0 0 0 0 0 | |
| 27284 3.7387 1.9227 -3.9852 H 0 0 0 0 0 0 | |
| 27285 5.3661 2.0732 -3.2377 H 0 0 0 0 0 0 | |
| 27286 7.6342 3.7779 -0.0263 H 0 0 0 0 0 0 | |
| 27287 6.8883 2.2940 0.5820 H 0 0 0 0 0 0 | |
| 27288 6.3461 3.9141 1.1761 H 0 0 0 0 0 0 | |
| 27289 0.8577 -0.1659 1.2727 H 0 0 0 0 0 0 | |
| 27290 2.4892 -0.7892 1.4394 H 0 0 0 0 0 0 | |
| 27291 1.5119 1.9252 2.5155 H 0 0 0 0 0 0 | |
| 27292 3.1075 1.2643 2.7977 H 0 0 0 0 0 0 | |
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| 27310 11 27 1 0 0 0 | |
| 27311 11 31 1 0 0 0 | |
| 27312 12 13 2 0 0 0 | |
| 27313 12 17 1 0 0 0 | |
| 27314 12 28 1 0 0 0 | |
| 27315 13 14 1 0 0 0 | |
| 27316 13 32 1 0 0 0 | |
| 27317 14 15 2 0 0 0 | |
| 27318 14 21 1 0 0 0 | |
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| 27322 16 25 1 0 0 0 | |
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| 27327 19 37 1 0 0 0 | |
| 27328 21 22 1 0 0 0 | |
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| 27341 27 47 1 0 0 0 | |
| 27342 27 48 1 0 0 0 | |
| 27343 28 49 1 0 0 0 | |
| 27344 28 50 1 0 0 0 | |
| 27345 M END | |
| 27346 > <Name> | |
| 27347 13-15 | |
| 27348 | |
| 27349 > <Family> | |
| 27350 G.1 | |
| 27351 | |
| 27352 > <PC_uM> | |
| 27353 43.000000 | |
| 27354 | |
| 27355 > <TG_uM> | |
| 27356 2.600000 | |
| 27357 | |
| 27358 > <RL_uM> | |
| 27359 5.400000 | |
| 27360 | |
| 27361 > <set> | |
| 27362 0 | |
| 27363 | |
| 27364 $$$$ | |
| 27365 13-16 | |
| 27366 Cerius2 12180216033D 1 1.00000 | |
| 27367 Structure written by MMmdl. | |
| 27368 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 27369 -6.7448 -0.2467 0.0952 N 0 0 0 0 0 0 | |
| 27370 -6.7975 -1.5484 0.3508 C 0 0 0 0 0 0 | |
| 27371 -5.7277 -2.3149 0.5325 N 0 0 0 0 0 0 | |
| 27372 -4.5220 -1.7408 0.4548 C 0 0 0 0 0 0 | |
| 27373 -4.3217 -0.3803 0.2001 C 0 0 0 0 0 0 | |
| 27374 -5.5303 0.3293 0.0320 C 0 0 0 0 0 0 | |
| 27375 -3.4259 -2.5664 0.6400 C 0 0 0 0 0 0 | |
| 27376 -2.1132 -2.0911 0.5845 C 0 0 0 0 0 0 | |
| 27377 -1.8500 -0.7470 0.3397 C 0 0 0 0 0 0 | |
| 27378 -2.9677 0.1036 0.1491 C 0 0 0 0 0 0 | |
| 27379 -0.5568 -0.2505 0.2880 N 0 0 0 0 0 0 | |
| 27380 4.3915 -0.0523 0.5210 C 0 0 0 0 0 0 | |
| 27381 5.0904 0.0458 -0.6933 C 0 0 0 0 0 0 | |
| 27382 6.2162 0.8645 -0.8006 C 0 0 0 0 0 0 | |
| 27383 6.6221 1.6081 0.3214 C 0 0 0 0 0 0 | |
| 27384 5.9463 1.5107 1.5502 C 0 0 0 0 0 0 | |
| 27385 4.8254 0.6834 1.6364 C 0 0 0 0 0 0 | |
| 27386 -5.5801 1.6677 -0.2945 N 0 0 0 0 0 0 | |
| 27387 -8.0212 -2.1367 0.4284 N 0 0 0 0 0 0 | |
| 27388 -2.6269 1.7964 -0.1332 Cl 0 0 0 0 0 0 | |
| 27389 6.9767 1.0132 -1.9319 O 0 0 0 0 0 0 | |
| 27390 6.6096 0.2371 -3.0706 C 0 0 0 0 0 0 | |
| 27391 7.7501 2.3977 0.2339 O 0 0 0 0 0 0 | |
| 27392 7.3836 3.7217 -0.1710 C 0 0 0 0 0 0 | |
| 27393 6.4575 2.2543 2.5827 O 0 0 0 0 0 0 | |
| 27394 5.7818 2.1797 3.8363 C 0 0 0 0 0 0 | |
| 27395 0.6496 -1.0348 0.4952 C 0 0 0 0 0 0 | |
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| 27397 1.8798 -0.1351 0.3847 C 0 0 0 0 0 0 | |
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| 27402 4.2647 0.5864 2.5632 H 0 0 0 0 0 0 | |
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| 27410 8.2991 4.3184 -0.2245 H 0 0 0 0 0 0 | |
| 27411 6.7152 4.1905 0.5593 H 0 0 0 0 0 0 | |
| 27412 6.9210 3.7199 -1.1640 H 0 0 0 0 0 0 | |
| 27413 6.3138 2.8278 4.5394 H 0 0 0 0 0 0 | |
| 27414 5.8070 1.1611 4.2370 H 0 0 0 0 0 0 | |
| 27415 4.7550 2.5504 3.7525 H 0 0 0 0 0 0 | |
| 27416 0.7105 -1.8308 -0.2562 H 0 0 0 0 0 0 | |
| 27417 0.6257 -1.4975 1.4888 H 0 0 0 0 0 0 | |
| 27418 3.1412 -1.4005 1.6147 H 0 0 0 0 0 0 | |
| 27419 3.2398 -1.7522 -0.0984 H 0 0 0 0 0 0 | |
| 27420 1.8028 0.6844 1.1113 H 0 0 0 0 0 0 | |
| 27421 1.9068 0.3346 -0.6073 H 0 0 0 0 0 0 | |
| 27422 1 2 2 0 0 0 | |
| 27423 1 6 1 0 0 0 | |
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| 27474 28 51 1 0 0 0 | |
| 27475 29 52 1 0 0 0 | |
| 27476 29 53 1 0 0 0 | |
| 27477 M END | |
| 27478 > <Name> | |
| 27479 13-16 | |
| 27480 | |
| 27481 > <Family> | |
| 27482 G.1 | |
| 27483 | |
| 27484 > <PC_uM> | |
| 27485 95.000000 | |
| 27486 | |
| 27487 > <TG_uM> | |
| 27488 14.000000 | |
| 27489 | |
| 27490 > <RL_uM> | |
| 27491 19.000000 | |
| 27492 | |
| 27493 > <set> | |
| 27494 2 | |
| 27495 | |
| 27496 $$$$ | |
| 27497 13-17 | |
| 27498 Cerius2 12180216033D 1 1.00000 | |
| 27499 Structure written by MMmdl. | |
| 27500 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 27501 -4.4914 -0.0951 -1.7336 N 0 0 0 0 0 0 | |
| 27502 -4.2056 -0.9118 -2.7394 C 0 0 0 0 0 0 | |
| 27503 -3.0252 -0.9582 -3.3477 N 0 0 0 0 0 0 | |
| 27504 -2.0623 -0.1337 -2.9205 C 0 0 0 0 0 0 | |
| 27505 -2.2248 0.7741 -1.8677 C 0 0 0 0 0 0 | |
| 27506 -3.5197 0.7307 -1.3035 C 0 0 0 0 0 0 | |
| 27507 -0.8463 -0.2043 -3.5788 C 0 0 0 0 0 0 | |
| 27508 0.2381 0.6028 -3.2312 C 0 0 0 0 0 0 | |
| 27509 0.1386 1.5204 -2.1866 C 0 0 0 0 0 0 | |
| 27510 -1.1032 1.6006 -1.5066 C 0 0 0 0 0 0 | |
| 27511 1.2261 2.3354 -1.8451 N 0 0 0 0 0 0 | |
| 27512 2.5708 0.6376 -0.6347 C 0 0 0 0 0 0 | |
| 27513 2.1096 0.8883 0.6734 C 0 0 0 0 0 0 | |
| 27514 2.0885 -0.1238 1.6383 C 0 0 0 0 0 0 | |
| 27515 2.5618 -1.3980 1.2915 C 0 0 0 0 0 0 | |
| 27516 3.0818 -1.6377 0.0140 C 0 0 0 0 0 0 | |
| 27517 3.0604 -0.6363 -0.9549 C 0 0 0 0 0 0 | |
| 27518 -3.9143 1.5615 -0.2592 N 0 0 0 0 0 0 | |
| 27519 -5.1798 -1.7538 -3.1771 N 0 0 0 0 0 0 | |
| 27520 -1.2180 2.7149 -0.1633 Cl 0 0 0 0 0 0 | |
| 27521 1.6407 0.0264 2.9256 O 0 0 0 0 0 0 | |
| 27522 0.9782 1.2494 3.2407 C 0 0 0 0 0 0 | |
| 27523 2.5632 1.7399 -1.6769 C 0 0 0 0 0 0 | |
| 27524 2.5714 -2.4031 2.2310 O 0 0 0 0 0 0 | |
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| 27542 1.4049 -3.9501 2.8975 H 0 0 0 0 0 0 | |
| 27543 1.2978 -3.6687 1.1522 H 0 0 0 0 0 0 | |
| 27544 0.4833 -2.5566 2.3068 H 0 0 0 0 0 0 | |
| 27545 5.2787 -3.9885 -0.2577 H 0 0 0 0 0 0 | |
| 27546 5.0244 -2.9547 1.1570 H 0 0 0 0 0 0 | |
| 27547 5.5551 -2.2441 -0.4077 H 0 0 0 0 0 0 | |
| 27548 1.4597 3.6087 -3.5172 H 0 0 0 0 0 0 | |
| 27549 1.9120 4.3288 -1.9586 H 0 0 0 0 0 0 | |
| 27550 0.2091 4.1367 -2.3704 H 0 0 0 0 0 0 | |
| 27551 1 2 2 0 0 0 | |
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| 27601 28 49 1 0 0 0 | |
| 27602 28 50 1 0 0 0 | |
| 27603 M END | |
| 27604 > <Name> | |
| 27605 13-17 | |
| 27606 | |
| 27607 > <Family> | |
| 27608 G.1 | |
| 27609 | |
| 27610 > <PC_uM> | |
| 27611 0.170000 | |
| 27612 | |
| 27613 > <TG_uM> | |
| 27614 0.016000 | |
| 27615 | |
| 27616 > <RL_uM> | |
| 27617 0.038000 | |
| 27618 | |
| 27619 > <set> | |
| 27620 0 | |
| 27621 | |
| 27622 $$$$ | |
| 27623 14-28 | |
| 27624 Cerius2 12180216033D 1 1.00000 | |
| 27625 Structure written by MMmdl. | |
| 27626 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 27627 -5.6990 -0.4724 -1.1305 N 0 0 0 0 0 0 | |
| 27628 -5.6272 -1.7482 -0.7737 C 0 0 0 0 0 0 | |
| 27629 -4.5637 -2.3009 -0.2000 N 0 0 0 0 0 0 | |
| 27630 -3.4971 -1.5267 0.0309 C 0 0 0 0 0 0 | |
| 27631 -3.4316 -0.1662 -0.2973 C 0 0 0 0 0 0 | |
| 27632 -4.6238 0.3039 -0.8967 C 0 0 0 0 0 0 | |
| 27633 -2.4084 -2.1386 0.6288 C 0 0 0 0 0 0 | |
| 27634 -1.2354 -1.4450 0.9212 C 0 0 0 0 0 0 | |
| 27635 -1.1193 -0.0852 0.6187 C 0 0 0 0 0 0 | |
| 27636 -2.2158 0.5512 0.0010 C 0 0 0 0 0 0 | |
| 27637 0.1919 0.6054 0.9401 C 0 0 0 0 0 0 | |
| 27638 1.1468 0.3710 -0.1299 N 0 0 0 0 0 0 | |
| 27639 2.4627 0.8107 -0.1662 C 0 0 0 0 0 0 | |
| 27640 3.2379 0.3900 -1.2673 C 0 0 0 0 0 0 | |
| 27641 4.5796 0.7529 -1.4276 C 0 0 0 0 0 0 | |
| 27642 5.1757 1.5603 -0.4694 C 0 0 0 0 0 0 | |
| 27643 4.4359 1.9964 0.6344 C 0 0 0 0 0 0 | |
| 27644 3.0898 1.6323 0.7983 C 0 0 0 0 0 0 | |
| 27645 -4.7930 1.6249 -1.3016 N 0 0 0 0 0 0 | |
| 27646 -6.7066 -2.5412 -1.0096 N 0 0 0 0 0 0 | |
| 27647 -2.0658 2.2385 -0.4096 Cl 0 0 0 0 0 0 | |
| 27648 2.3333 2.0410 1.8682 O 0 0 0 0 0 0 | |
| 27649 2.9396 2.8954 2.8352 C 0 0 0 0 0 0 | |
| 27650 5.1834 0.2562 -2.5498 O 0 0 0 0 0 0 | |
| 27651 6.5564 0.5938 -2.7433 C 0 0 0 0 0 0 | |
| 27652 -2.4624 -3.1978 0.8784 H 0 0 0 0 0 0 | |
| 27653 -0.4065 -1.9805 1.3836 H 0 0 0 0 0 0 | |
| 27654 0.5749 0.1929 1.8827 H 0 0 0 0 0 0 | |
| 27655 0.0349 1.6747 1.1068 H 0 0 0 0 0 0 | |
| 27656 0.8183 -0.2012 -0.9058 H 0 0 0 0 0 0 | |
| 27657 2.7824 -0.2451 -2.0271 H 0 0 0 0 0 0 | |
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| 27663 -7.5264 -2.1502 -1.4503 H 0 0 0 0 0 0 | |
| 27664 2.1855 3.1223 3.5949 H 0 0 0 0 0 0 | |
| 27665 3.2527 3.8426 2.3843 H 0 0 0 0 0 0 | |
| 27666 3.7741 2.3931 3.3349 H 0 0 0 0 0 0 | |
| 27667 6.8880 0.1216 -3.6730 H 0 0 0 0 0 0 | |
| 27668 7.1759 0.2015 -1.9300 H 0 0 0 0 0 0 | |
| 27669 6.6836 1.6756 -2.8540 H 0 0 0 0 0 0 | |
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| 27712 25 41 1 0 0 0 | |
| 27713 25 42 1 0 0 0 | |
| 27714 25 43 1 0 0 0 | |
| 27715 M END | |
| 27716 > <Name> | |
| 27717 14-28 | |
| 27718 | |
| 27719 > <Family> | |
| 27720 G.1 | |
| 27721 | |
| 27722 > <PC_uM> | |
| 27723 0.051000 | |
| 27724 | |
| 27725 > <TG_uM> | |
| 27726 0.030000 | |
| 27727 | |
| 27728 > <RL_uM> | |
| 27729 0.044000 | |
| 27730 | |
| 27731 > <set> | |
| 27732 0 | |
| 27733 | |
| 27734 $$$$ | |
| 27735 14-29 | |
| 27736 Cerius2 12180216033D 1 1.00000 | |
| 27737 Structure written by MMmdl. | |
| 27738 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 27739 -5.4812 -2.2102 1.8582 N 0 0 0 0 0 0 | |
| 27740 -5.5892 -3.0236 0.8154 C 0 0 0 0 0 0 | |
| 27741 -4.5631 -3.4098 0.0651 N 0 0 0 0 0 0 | |
| 27742 -3.3454 -2.9502 0.3752 C 0 0 0 0 0 0 | |
| 27743 -3.0849 -2.0856 1.4465 C 0 0 0 0 0 0 | |
| 27744 -4.2543 -1.7500 2.1682 C 0 0 0 0 0 0 | |
| 27745 -2.3021 -3.3704 -0.4328 C 0 0 0 0 0 0 | |
| 27746 -0.9863 -2.9644 -0.2180 C 0 0 0 0 0 0 | |
| 27747 -0.6713 -2.1128 0.8434 C 0 0 0 0 0 0 | |
| 27748 -1.7231 -1.6646 1.6680 C 0 0 0 0 0 0 | |
| 27749 0.7733 -1.6937 1.0185 C 0 0 0 0 0 0 | |
| 27750 1.0291 -0.4698 0.2781 N 0 0 0 0 0 0 | |
| 27751 2.2470 0.1794 0.2242 C 0 0 0 0 0 0 | |
| 27752 2.3418 1.3670 -0.5132 C 0 0 0 0 0 0 | |
| 27753 3.5437 2.0714 -0.5879 C 0 0 0 0 0 0 | |
| 27754 4.6909 1.5732 0.0315 C 0 0 0 0 0 0 | |
| 27755 4.6228 0.4004 0.7946 C 0 0 0 0 0 0 | |
| 27756 3.4005 -0.2841 0.8808 C 0 0 0 0 0 0 | |
| 27757 -4.2383 -0.9114 3.2793 N 0 0 0 0 0 0 | |
| 27758 -6.8246 -3.4914 0.4922 N 0 0 0 0 0 0 | |
| 27759 -1.3368 -0.5698 2.9681 Cl 0 0 0 0 0 0 | |
| 27760 3.5899 3.2186 -1.3378 O 0 0 0 0 0 0 | |
| 27761 3.2932 4.3509 -0.5126 C 0 0 0 0 0 0 | |
| 27762 5.7886 0.0130 1.4050 O 0 0 0 0 0 0 | |
| 27763 5.7555 -1.1856 2.1764 C 0 0 0 0 0 0 | |
| 27764 5.8686 2.2773 -0.0502 O 0 0 0 0 0 0 | |
| 27765 6.6187 1.8414 -1.1892 C 0 0 0 0 0 0 | |
| 27766 -2.5106 -4.0384 -1.2686 H 0 0 0 0 0 0 | |
| 27767 -0.2076 -3.3203 -0.8922 H 0 0 0 0 0 0 | |
| 27768 1.4241 -2.4963 0.6476 H 0 0 0 0 0 0 | |
| 27769 1.0173 -1.5752 2.0798 H 0 0 0 0 0 0 | |
| 27770 0.2483 -0.0777 -0.2448 H 0 0 0 0 0 0 | |
| 27771 1.4686 1.7563 -1.0332 H 0 0 0 0 0 0 | |
| 27772 3.3342 -1.1971 1.4642 H 0 0 0 0 0 0 | |
| 27773 -3.6849 -1.2792 4.0524 H 0 0 0 0 0 0 | |
| 27774 -3.8955 0.0258 3.0702 H 0 0 0 0 0 0 | |
| 27775 -6.9355 -4.1114 -0.2963 H 0 0 0 0 0 0 | |
| 27776 -7.6241 -3.2142 1.0422 H 0 0 0 0 0 0 | |
| 27777 3.3252 5.2423 -1.1461 H 0 0 0 0 0 0 | |
| 27778 4.0398 4.4697 0.2803 H 0 0 0 0 0 0 | |
| 27779 2.2883 4.2746 -0.0830 H 0 0 0 0 0 0 | |
| 27780 6.7607 -1.3519 2.5748 H 0 0 0 0 0 0 | |
| 27781 5.4974 -2.0480 1.5533 H 0 0 0 0 0 0 | |
| 27782 5.0716 -1.0869 3.0256 H 0 0 0 0 0 0 | |
| 27783 7.5436 2.4251 -1.2215 H 0 0 0 0 0 0 | |
| 27784 6.0707 2.0237 -2.1200 H 0 0 0 0 0 0 | |
| 27785 6.8875 0.7827 -1.1059 H 0 0 0 0 0 0 | |
| 27786 1 2 2 0 0 0 | |
| 27787 1 6 1 0 0 0 | |
| 27788 2 3 1 0 0 0 | |
| 27789 2 20 1 0 0 0 | |
| 27790 3 4 2 0 0 0 | |
| 27791 4 5 1 0 0 0 | |
| 27792 4 7 1 0 0 0 | |
| 27793 5 6 2 0 0 0 | |
| 27794 5 10 1 0 0 0 | |
| 27795 6 19 1 0 0 0 | |
| 27796 7 8 2 0 0 0 | |
| 27797 7 28 1 0 0 0 | |
| 27798 8 9 1 0 0 0 | |
| 27799 8 29 1 0 0 0 | |
| 27800 9 10 2 0 0 0 | |
| 27801 9 11 1 0 0 0 | |
| 27802 10 21 1 0 0 0 | |
| 27803 11 12 1 0 0 0 | |
| 27804 11 30 1 0 0 0 | |
| 27805 11 31 1 0 0 0 | |
| 27806 12 13 1 0 0 0 | |
| 27807 12 32 1 0 0 0 | |
| 27808 13 14 2 0 0 0 | |
| 27809 13 18 1 0 0 0 | |
| 27810 14 15 1 0 0 0 | |
| 27811 14 33 1 0 0 0 | |
| 27812 15 16 2 0 0 0 | |
| 27813 15 22 1 0 0 0 | |
| 27814 16 17 1 0 0 0 | |
| 27815 16 26 1 0 0 0 | |
| 27816 17 18 2 0 0 0 | |
| 27817 17 24 1 0 0 0 | |
| 27818 18 34 1 0 0 0 | |
| 27819 19 35 1 0 0 0 | |
| 27820 19 36 1 0 0 0 | |
| 27821 20 37 1 0 0 0 | |
| 27822 20 38 1 0 0 0 | |
| 27823 22 23 1 0 0 0 | |
| 27824 23 39 1 0 0 0 | |
| 27825 23 40 1 0 0 0 | |
| 27826 23 41 1 0 0 0 | |
| 27827 24 25 1 0 0 0 | |
| 27828 25 42 1 0 0 0 | |
| 27829 25 43 1 0 0 0 | |
| 27830 25 44 1 0 0 0 | |
| 27831 26 27 1 0 0 0 | |
| 27832 27 45 1 0 0 0 | |
| 27833 27 46 1 0 0 0 | |
| 27834 27 47 1 0 0 0 | |
| 27835 M END | |
| 27836 > <Name> | |
| 27837 14-29 | |
| 27838 | |
| 27839 > <Family> | |
| 27840 G.1 | |
| 27841 | |
| 27842 > <PC_uM> | |
| 27843 0.033000 | |
| 27844 | |
| 27845 > <TG_uM> | |
| 27846 0.005200 | |
| 27847 | |
| 27848 > <RL_uM> | |
| 27849 0.005900 | |
| 27850 | |
| 27851 > <set> | |
| 27852 0 | |
| 27853 | |
| 27854 $$$$ | |
| 27855 14-30 | |
| 27856 Cerius2 12180216033D 1 1.00000 | |
| 27857 Structure written by MMmdl. | |
| 27858 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 27859 -4.9722 -1.6382 2.5461 N 0 0 0 0 0 0 | |
| 27860 -5.2818 -2.7880 1.9611 C 0 0 0 0 0 0 | |
| 27861 -4.4144 -3.5372 1.2892 N 0 0 0 0 0 0 | |
| 27862 -3.1506 -3.1090 1.1947 C 0 0 0 0 0 0 | |
| 27863 -2.6842 -1.9159 1.7621 C 0 0 0 0 0 0 | |
| 27864 -3.6995 -1.2097 2.4491 C 0 0 0 0 0 0 | |
| 27865 -2.2754 -3.9183 0.4895 C 0 0 0 0 0 0 | |
| 27866 -0.9331 -3.5870 0.3155 C 0 0 0 0 0 0 | |
| 27867 -0.4192 -2.4050 0.8546 C 0 0 0 0 0 0 | |
| 27868 -1.2944 -1.5738 1.5848 C 0 0 0 0 0 0 | |
| 27869 1.0478 -2.0858 0.6301 C 0 0 0 0 0 0 | |
| 27870 1.2361 -0.9881 -0.3329 N 0 0 0 0 0 0 | |
| 27871 2.2937 -0.0896 -0.1643 C 0 0 0 0 0 0 | |
| 27872 2.1800 1.2260 -0.6405 C 0 0 0 0 0 0 | |
| 27873 3.2150 2.1464 -0.4711 C 0 0 0 0 0 0 | |
| 27874 4.4119 1.7578 0.1312 C 0 0 0 0 0 0 | |
| 27875 4.5528 0.4601 0.6378 C 0 0 0 0 0 0 | |
| 27876 3.4948 -0.4486 0.4804 C 0 0 0 0 0 0 | |
| 27877 -3.4694 0.0048 3.0895 N 0 0 0 0 0 0 | |
| 27878 -6.5645 -3.2301 2.0535 N 0 0 0 0 0 0 | |
| 27879 -0.6458 -0.1193 2.2948 Cl 0 0 0 0 0 0 | |
| 27880 3.0602 3.4175 -0.9622 O 0 0 0 0 0 0 | |
| 27881 2.4414 4.2475 0.0276 C 0 0 0 0 0 0 | |
| 27882 5.7476 0.1816 1.2517 O 0 0 0 0 0 0 | |
| 27883 5.9109 -1.1225 1.8045 C 0 0 0 0 0 0 | |
| 27884 5.4235 2.6745 0.2925 O 0 0 0 0 0 0 | |
| 27885 6.2828 2.6547 -0.8528 C 0 0 0 0 0 0 | |
| 27886 0.7926 -1.1988 -1.7152 C 0 0 0 0 0 0 | |
| 27887 -2.6431 -4.8465 0.0523 H 0 0 0 0 0 0 | |
| 27888 -0.2948 -4.2629 -0.2530 H 0 0 0 0 0 0 | |
| 27889 1.5854 -2.9739 0.2726 H 0 0 0 0 0 0 | |
| 27890 1.4807 -1.8509 1.6112 H 0 0 0 0 0 0 | |
| 27891 1.2624 1.5561 -1.1224 H 0 0 0 0 0 0 | |
| 27892 3.6069 -1.4682 0.8362 H 0 0 0 0 0 0 | |
| 27893 -2.7823 -0.0612 3.8397 H 0 0 0 0 0 0 | |
| 27894 -3.1654 0.7418 2.4542 H 0 0 0 0 0 0 | |
| 27895 -6.8259 -4.1032 1.6200 H 0 0 0 0 0 0 | |
| 27896 -7.2466 -2.6842 2.5587 H 0 0 0 0 0 0 | |
| 27897 2.3676 5.2585 -0.3839 H 0 0 0 0 0 0 | |
| 27898 3.0457 4.2947 0.9402 H 0 0 0 0 0 0 | |
| 27899 1.4287 3.8984 0.2568 H 0 0 0 0 0 0 | |
| 27900 6.8987 -1.1634 2.2734 H 0 0 0 0 0 0 | |
| 27901 5.8818 -1.8866 1.0209 H 0 0 0 0 0 0 | |
| 27902 5.1645 -1.3181 2.5813 H 0 0 0 0 0 0 | |
| 27903 7.0857 3.3773 -0.6789 H 0 0 0 0 0 0 | |
| 27904 5.7443 2.9567 -1.7575 H 0 0 0 0 0 0 | |
| 27905 6.7381 1.6679 -0.9916 H 0 0 0 0 0 0 | |
| 27906 0.5083 -0.2610 -2.2029 H 0 0 0 0 0 0 | |
| 27907 -0.0855 -1.8484 -1.7673 H 0 0 0 0 0 0 | |
| 27908 1.5895 -1.6710 -2.3006 H 0 0 0 0 0 0 | |
| 27909 1 2 2 0 0 0 | |
| 27910 1 6 1 0 0 0 | |
| 27911 2 3 1 0 0 0 | |
| 27912 2 20 1 0 0 0 | |
| 27913 3 4 2 0 0 0 | |
| 27914 4 5 1 0 0 0 | |
| 27915 4 7 1 0 0 0 | |
| 27916 5 6 2 0 0 0 | |
| 27917 5 10 1 0 0 0 | |
| 27918 6 19 1 0 0 0 | |
| 27919 7 8 2 0 0 0 | |
| 27920 7 29 1 0 0 0 | |
| 27921 8 9 1 0 0 0 | |
| 27922 8 30 1 0 0 0 | |
| 27923 9 10 2 0 0 0 | |
| 27924 9 11 1 0 0 0 | |
| 27925 10 21 1 0 0 0 | |
| 27926 11 12 1 0 0 0 | |
| 27927 11 31 1 0 0 0 | |
| 27928 11 32 1 0 0 0 | |
| 27929 12 13 1 0 0 0 | |
| 27930 12 28 1 0 0 0 | |
| 27931 13 14 2 0 0 0 | |
| 27932 13 18 1 0 0 0 | |
| 27933 14 15 1 0 0 0 | |
| 27934 14 33 1 0 0 0 | |
| 27935 15 16 2 0 0 0 | |
| 27936 15 22 1 0 0 0 | |
| 27937 16 17 1 0 0 0 | |
| 27938 16 26 1 0 0 0 | |
| 27939 17 18 2 0 0 0 | |
| 27940 17 24 1 0 0 0 | |
| 27941 18 34 1 0 0 0 | |
| 27942 19 35 1 0 0 0 | |
| 27943 19 36 1 0 0 0 | |
| 27944 20 37 1 0 0 0 | |
| 27945 20 38 1 0 0 0 | |
| 27946 22 23 1 0 0 0 | |
| 27947 23 39 1 0 0 0 | |
| 27948 23 40 1 0 0 0 | |
| 27949 23 41 1 0 0 0 | |
| 27950 24 25 1 0 0 0 | |
| 27951 25 42 1 0 0 0 | |
| 27952 25 43 1 0 0 0 | |
| 27953 25 44 1 0 0 0 | |
| 27954 26 27 1 0 0 0 | |
| 27955 27 45 1 0 0 0 | |
| 27956 27 46 1 0 0 0 | |
| 27957 27 47 1 0 0 0 | |
| 27958 28 48 1 0 0 0 | |
| 27959 28 49 1 0 0 0 | |
| 27960 28 50 1 0 0 0 | |
| 27961 M END | |
| 27962 > <Name> | |
| 27963 14-30 | |
| 27964 | |
| 27965 > <Family> | |
| 27966 G.1 | |
| 27967 | |
| 27968 > <PC_uM> | |
| 27969 0.012000 | |
| 27970 | |
| 27971 > <TG_uM> | |
| 27972 0.006400 | |
| 27973 | |
| 27974 > <RL_uM> | |
| 27975 0.012000 | |
| 27976 | |
| 27977 > <set> | |
| 27978 0 | |
| 27979 | |
| 27980 $$$$ | |
| 27981 9-16a | |
| 27982 Cerius2 12180216033D 1 1.00000 | |
| 27983 Structure written by MMmdl. | |
| 27984 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 27985 -5.0342 0.0722 0.5071 N 0 0 0 0 0 0 | |
| 27986 -5.0367 -1.2403 0.7372 C 0 0 0 0 0 0 | |
| 27987 -3.9892 -1.9327 1.1850 N 0 0 0 0 0 0 | |
| 27988 -2.8512 -1.2646 1.4126 C 0 0 0 0 0 0 | |
| 27989 -2.7316 0.1130 1.2090 C 0 0 0 0 0 0 | |
| 27990 -3.8987 0.7424 0.7599 C 0 0 0 0 0 0 | |
| 27991 -1.7397 -1.9648 1.8653 C 0 0 0 0 0 0 | |
| 27992 -0.5174 -1.3328 2.1200 C 0 0 0 0 0 0 | |
| 27993 -0.3812 0.0429 1.9252 C 0 0 0 0 0 0 | |
| 27994 -1.4905 0.7583 1.4574 C 0 0 0 0 0 0 | |
| 27995 0.9381 0.7342 2.1858 C 0 0 0 0 0 0 | |
| 27996 1.8246 0.5518 1.0486 N 0 0 0 0 0 0 | |
| 27997 3.1311 1.0223 0.9816 C 0 0 0 0 0 0 | |
| 27998 3.6851 1.7557 2.0460 C 0 0 0 0 0 0 | |
| 27999 4.9959 2.2277 2.0086 C 0 0 0 0 0 0 | |
| 28000 5.7939 1.9691 0.9024 C 0 0 0 0 0 0 | |
| 28001 5.2963 1.2317 -0.1773 C 0 0 0 0 0 0 | |
| 28002 3.9601 0.7426 -0.1534 C 0 0 0 0 0 0 | |
| 28003 -3.9442 2.0980 0.4834 N 0 0 0 0 0 0 | |
| 28004 -6.1893 -1.9237 0.5005 N 0 0 0 0 0 0 | |
| 28005 6.1297 0.9770 -1.2798 C 0 0 0 0 0 0 | |
| 28006 5.6745 0.2401 -2.3701 C 0 0 0 0 0 0 | |
| 28007 4.3784 -0.2533 -2.3701 C 0 0 0 0 0 0 | |
| 28008 3.5366 -0.0067 -1.2805 C 0 0 0 0 0 0 | |
| 28009 -1.8171 -3.0394 2.0249 H 0 0 0 0 0 0 | |
| 28010 0.3278 -1.9256 2.4677 H 0 0 0 0 0 0 | |
| 28011 -1.3930 1.8285 1.2796 H 0 0 0 0 0 0 | |
| 28012 1.3816 0.3121 3.0962 H 0 0 0 0 0 0 | |
| 28013 0.7623 1.8012 2.3684 H 0 0 0 0 0 0 | |
| 28014 1.4042 0.1314 0.2261 H 0 0 0 0 0 0 | |
| 28015 3.1006 1.9849 2.9345 H 0 0 0 0 0 0 | |
| 28016 5.3929 2.7980 2.8464 H 0 0 0 0 0 0 | |
| 28017 6.8158 2.3475 0.8942 H 0 0 0 0 0 0 | |
| 28018 -3.4505 2.7323 1.1030 H 0 0 0 0 0 0 | |
| 28019 -4.8449 2.4402 0.1613 H 0 0 0 0 0 0 | |
| 28020 -6.2249 -2.9182 0.6686 H 0 0 0 0 0 0 | |
| 28021 -7.0028 -1.4303 0.1640 H 0 0 0 0 0 0 | |
| 28022 7.1528 1.3534 -1.2973 H 0 0 0 0 0 0 | |
| 28023 6.3334 0.0511 -3.2155 H 0 0 0 0 0 0 | |
| 28024 4.0145 -0.8332 -3.2166 H 0 0 0 0 0 0 | |
| 28025 2.5323 -0.4212 -1.3308 H 0 0 0 0 0 0 | |
| 28026 1 2 2 0 0 0 | |
| 28027 1 6 1 0 0 0 | |
| 28028 2 3 1 0 0 0 | |
| 28029 2 20 1 0 0 0 | |
| 28030 3 4 2 0 0 0 | |
| 28031 4 5 1 0 0 0 | |
| 28032 4 7 1 0 0 0 | |
| 28033 5 6 2 0 0 0 | |
| 28034 5 10 1 0 0 0 | |
| 28035 6 19 1 0 0 0 | |
| 28036 7 8 2 0 0 0 | |
| 28037 7 25 1 0 0 0 | |
| 28038 8 9 1 0 0 0 | |
| 28039 8 26 1 0 0 0 | |
| 28040 9 10 2 0 0 0 | |
| 28041 9 11 1 0 0 0 | |
| 28042 10 27 1 0 0 0 | |
| 28043 11 12 1 0 0 0 | |
| 28044 11 28 1 0 0 0 | |
| 28045 11 29 1 0 0 0 | |
| 28046 12 13 1 0 0 0 | |
| 28047 12 30 1 0 0 0 | |
| 28048 13 14 2 0 0 0 | |
| 28049 13 18 1 0 0 0 | |
| 28050 14 15 1 0 0 0 | |
| 28051 14 31 1 0 0 0 | |
| 28052 15 16 2 0 0 0 | |
| 28053 15 32 1 0 0 0 | |
| 28054 16 17 1 0 0 0 | |
| 28055 16 33 1 0 0 0 | |
| 28056 17 18 2 0 0 0 | |
| 28057 17 21 1 0 0 0 | |
| 28058 18 24 1 0 0 0 | |
| 28059 19 34 1 0 0 0 | |
| 28060 19 35 1 0 0 0 | |
| 28061 20 36 1 0 0 0 | |
| 28062 20 37 1 0 0 0 | |
| 28063 21 22 2 0 0 0 | |
| 28064 21 38 1 0 0 0 | |
| 28065 22 23 1 0 0 0 | |
| 28066 22 39 1 0 0 0 | |
| 28067 23 24 2 0 0 0 | |
| 28068 23 40 1 0 0 0 | |
| 28069 24 41 1 0 0 0 | |
| 28070 M END | |
| 28071 > <Name> | |
| 28072 9-16a | |
| 28073 | |
| 28074 > <Family> | |
| 28075 G.1 | |
| 28076 | |
| 28077 > <PC_uM> | |
| 28078 0.210000 | |
| 28079 | |
| 28080 > <TG_uM> | |
| 28081 0.027000 | |
| 28082 | |
| 28083 > <RL_uM> | |
| 28084 0.055000 | |
| 28085 | |
| 28086 > <set> | |
| 28087 1 | |
| 28088 | |
| 28089 $$$$ | |
| 28090 9-16b | |
| 28091 Cerius2 12180216033D 1 1.00000 | |
| 28092 Structure written by MMmdl. | |
| 28093 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 28094 -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 | |
| 28095 -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 | |
| 28096 -3.9974 -1.9346 0.0633 N 0 0 0 0 0 0 | |
| 28097 -2.8398 -1.3126 0.3203 C 0 0 0 0 0 0 | |
| 28098 -2.6816 0.0699 0.1907 C 0 0 0 0 0 0 | |
| 28099 -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 | |
| 28100 -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 | |
| 28101 -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 | |
| 28102 -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 | |
| 28103 -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 | |
| 28104 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 | |
| 28105 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 | |
| 28106 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 | |
| 28107 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 | |
| 28108 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 | |
| 28109 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 | |
| 28110 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 | |
| 28111 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 | |
| 28112 -3.8378 2.1248 -0.4237 N 0 0 0 0 0 0 | |
| 28113 -6.1980 -1.8263 -0.6104 N 0 0 0 0 0 0 | |
| 28114 7.2886 2.7013 -0.6366 Cl 0 0 0 0 0 0 | |
| 28115 -1.8544 -3.1470 0.8283 H 0 0 0 0 0 0 | |
| 28116 0.3252 -2.1226 1.3114 H 0 0 0 0 0 0 | |
| 28117 -1.2919 1.7396 0.3447 H 0 0 0 0 0 0 | |
| 28118 1.5243 -0.0316 1.9501 H 0 0 0 0 0 0 | |
| 28119 0.8578 1.5516 1.5342 H 0 0 0 0 0 0 | |
| 28120 1.3812 0.1356 -0.8847 H 0 0 0 0 0 0 | |
| 28121 3.2500 0.5689 -2.2497 H 0 0 0 0 0 0 | |
| 28122 5.5239 1.4558 -2.5134 H 0 0 0 0 0 0 | |
| 28123 5.5648 2.5813 1.6417 H 0 0 0 0 0 0 | |
| 28124 3.3029 1.7020 1.9133 H 0 0 0 0 0 0 | |
| 28125 -3.3226 2.7113 0.2247 H 0 0 0 0 0 0 | |
| 28126 -4.7290 2.5094 -0.7234 H 0 0 0 0 0 0 | |
| 28127 -6.2598 -2.8277 -0.5000 H 0 0 0 0 0 0 | |
| 28128 -6.9978 -1.2934 -0.9186 H 0 0 0 0 0 0 | |
| 28129 1 2 2 0 0 0 | |
| 28130 1 6 1 0 0 0 | |
| 28131 2 3 1 0 0 0 | |
| 28132 2 20 1 0 0 0 | |
| 28133 3 4 2 0 0 0 | |
| 28134 4 5 1 0 0 0 | |
| 28135 4 7 1 0 0 0 | |
| 28136 5 6 2 0 0 0 | |
| 28137 5 10 1 0 0 0 | |
| 28138 6 19 1 0 0 0 | |
| 28139 7 8 2 0 0 0 | |
| 28140 7 22 1 0 0 0 | |
| 28141 8 9 1 0 0 0 | |
| 28142 8 23 1 0 0 0 | |
| 28143 9 10 2 0 0 0 | |
| 28144 9 11 1 0 0 0 | |
| 28145 10 24 1 0 0 0 | |
| 28146 11 12 1 0 0 0 | |
| 28147 11 25 1 0 0 0 | |
| 28148 11 26 1 0 0 0 | |
| 28149 12 13 1 0 0 0 | |
| 28150 12 27 1 0 0 0 | |
| 28151 13 14 2 0 0 0 | |
| 28152 13 18 1 0 0 0 | |
| 28153 14 15 1 0 0 0 | |
| 28154 14 28 1 0 0 0 | |
| 28155 15 16 2 0 0 0 | |
| 28156 15 29 1 0 0 0 | |
| 28157 16 17 1 0 0 0 | |
| 28158 16 21 1 0 0 0 | |
| 28159 17 18 2 0 0 0 | |
| 28160 17 30 1 0 0 0 | |
| 28161 18 31 1 0 0 0 | |
| 28162 19 32 1 0 0 0 | |
| 28163 19 33 1 0 0 0 | |
| 28164 20 34 1 0 0 0 | |
| 28165 20 35 1 0 0 0 | |
| 28166 M END | |
| 28167 > <Name> | |
| 28168 9-16b | |
| 28169 | |
| 28170 > <Family> | |
| 28171 G.1 | |
| 28172 | |
| 28173 > <PC_uM> | |
| 28174 0.600000 | |
| 28175 | |
| 28176 > <TG_uM> | |
| 28177 0.075000 | |
| 28178 | |
| 28179 > <RL_uM> | |
| 28180 0.073000 | |
| 28181 | |
| 28182 > <set> | |
| 28183 0 | |
| 28184 | |
| 28185 $$$$ | |
| 28186 9-16c | |
| 28187 Cerius2 12180216033D 1 1.00000 | |
| 28188 Structure written by MMmdl. | |
| 28189 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 28190 -5.1544 -0.1166 -1.3140 N 0 0 0 0 0 0 | |
| 28191 -5.1250 -1.2916 -0.6869 C 0 0 0 0 0 0 | |
| 28192 -4.0600 -1.7862 -0.0556 N 0 0 0 0 0 0 | |
| 28193 -2.9369 -1.0572 -0.0633 C 0 0 0 0 0 0 | |
| 28194 -2.8494 0.1876 -0.6920 C 0 0 0 0 0 0 | |
| 28195 -4.0339 0.6223 -1.2979 C 0 0 0 0 0 0 | |
| 28196 -1.8076 -1.5543 0.5746 C 0 0 0 0 0 0 | |
| 28197 -0.5971 -0.8512 0.5952 C 0 0 0 0 0 0 | |
| 28198 -0.4887 0.3890 -0.0375 C 0 0 0 0 0 0 | |
| 28199 -1.6217 0.9030 -0.6792 C 0 0 0 0 0 0 | |
| 28200 0.8088 1.1658 -0.0076 C 0 0 0 0 0 0 | |
| 28201 1.8552 0.4074 -0.6862 N 0 0 0 0 0 0 | |
| 28202 3.1495 0.9235 -0.6961 C 0 0 0 0 0 0 | |
| 28203 3.6701 1.3818 -1.9183 C 0 0 0 0 0 0 | |
| 28204 4.9257 1.9905 -1.9947 C 0 0 0 0 0 0 | |
| 28205 5.6767 2.1589 -0.8393 C 0 0 0 0 0 0 | |
| 28206 5.1862 1.7091 0.3842 C 0 0 0 0 0 0 | |
| 28207 3.9299 1.0751 0.4673 C 0 0 0 0 0 0 | |
| 28208 -4.1121 1.8229 -1.9832 N 0 0 0 0 0 0 | |
| 28209 -6.2601 -2.0414 -0.6915 N 0 0 0 0 0 0 | |
| 28210 7.2160 2.9244 -0.9181 Cl 0 0 0 0 0 0 | |
| 28211 3.4836 0.5802 1.8175 C 0 0 0 0 0 0 | |
| 28212 -1.8610 -2.5208 1.0737 H 0 0 0 0 0 0 | |
| 28213 0.2635 -1.2836 1.1045 H 0 0 0 0 0 0 | |
| 28214 -1.5559 1.8682 -1.1804 H 0 0 0 0 0 0 | |
| 28215 1.0527 1.3716 1.0389 H 0 0 0 0 0 0 | |
| 28216 0.6811 2.1348 -0.5055 H 0 0 0 0 0 0 | |
| 28217 1.5428 -0.0153 -1.5613 H 0 0 0 0 0 0 | |
| 28218 3.0844 1.2813 -2.8316 H 0 0 0 0 0 0 | |
| 28219 5.2960 2.3385 -2.9559 H 0 0 0 0 0 0 | |
| 28220 5.7853 1.8430 1.2836 H 0 0 0 0 0 0 | |
| 28221 -3.6300 2.6286 -1.5978 H 0 0 0 0 0 0 | |
| 28222 -5.0223 2.0288 -2.3833 H 0 0 0 0 0 0 | |
| 28223 -6.2719 -2.9346 -0.2207 H 0 0 0 0 0 0 | |
| 28224 -7.0860 -1.6959 -1.1576 H 0 0 0 0 0 0 | |
| 28225 2.9635 1.3775 2.3569 H 0 0 0 0 0 0 | |
| 28226 4.3433 0.2598 2.4162 H 0 0 0 0 0 0 | |
| 28227 2.8247 -0.2895 1.7295 H 0 0 0 0 0 0 | |
| 28228 1 2 2 0 0 0 | |
| 28229 1 6 1 0 0 0 | |
| 28230 2 3 1 0 0 0 | |
| 28231 2 20 1 0 0 0 | |
| 28232 3 4 2 0 0 0 | |
| 28233 4 5 1 0 0 0 | |
| 28234 4 7 1 0 0 0 | |
| 28235 5 6 2 0 0 0 | |
| 28236 5 10 1 0 0 0 | |
| 28237 6 19 1 0 0 0 | |
| 28238 7 8 2 0 0 0 | |
| 28239 7 23 1 0 0 0 | |
| 28240 8 9 1 0 0 0 | |
| 28241 8 24 1 0 0 0 | |
| 28242 9 10 2 0 0 0 | |
| 28243 9 11 1 0 0 0 | |
| 28244 10 25 1 0 0 0 | |
| 28245 11 12 1 0 0 0 | |
| 28246 11 26 1 0 0 0 | |
| 28247 11 27 1 0 0 0 | |
| 28248 12 13 1 0 0 0 | |
| 28249 12 28 1 0 0 0 | |
| 28250 13 14 2 0 0 0 | |
| 28251 13 18 1 0 0 0 | |
| 28252 14 15 1 0 0 0 | |
| 28253 14 29 1 0 0 0 | |
| 28254 15 16 2 0 0 0 | |
| 28255 15 30 1 0 0 0 | |
| 28256 16 17 1 0 0 0 | |
| 28257 16 21 1 0 0 0 | |
| 28258 17 18 2 0 0 0 | |
| 28259 17 31 1 0 0 0 | |
| 28260 18 22 1 0 0 0 | |
| 28261 19 32 1 0 0 0 | |
| 28262 19 33 1 0 0 0 | |
| 28263 20 34 1 0 0 0 | |
| 28264 20 35 1 0 0 0 | |
| 28265 22 36 1 0 0 0 | |
| 28266 22 37 1 0 0 0 | |
| 28267 22 38 1 0 0 0 | |
| 28268 M END | |
| 28269 > <Name> | |
| 28270 9-16c | |
| 28271 | |
| 28272 > <Family> | |
| 28273 G.1 | |
| 28274 | |
| 28275 > <PC_uM> | |
| 28276 0.330000 | |
| 28277 | |
| 28278 > <TG_uM> | |
| 28279 0.033000 | |
| 28280 | |
| 28281 > <RL_uM> | |
| 28282 0.023000 | |
| 28283 | |
| 28284 > <set> | |
| 28285 2 | |
| 28286 | |
| 28287 $$$$ | |
| 28288 15-3 | |
| 28289 Cerius2 12180216033D 1 1.00000 | |
| 28290 Structure written by MMmdl. | |
| 28291 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 28292 -4.8193 0.4149 -3.2731 N 0 0 0 0 0 0 | |
| 28293 -4.6940 -0.8854 -3.5358 C 0 0 0 0 0 0 | |
| 28294 -3.5420 -1.5551 -3.5083 N 0 0 0 0 0 0 | |
| 28295 -2.4314 -0.8710 -3.2030 C 0 0 0 0 0 0 | |
| 28296 -2.4418 0.4919 -2.9065 C 0 0 0 0 0 0 | |
| 28297 -3.7066 1.0895 -2.9422 C 0 0 0 0 0 0 | |
| 28298 -1.2130 -1.5336 -3.1833 C 0 0 0 0 0 0 | |
| 28299 -0.0119 -0.8749 -2.8803 C 0 0 0 0 0 0 | |
| 28300 0.0071 0.4859 -2.5846 C 0 0 0 0 0 0 | |
| 28301 -1.2208 1.1564 -2.6048 C 0 0 0 0 0 0 | |
| 28302 1.1504 1.1904 -2.2811 N 0 0 0 0 0 0 | |
| 28303 2.7442 -0.1487 -0.9336 C 0 0 0 0 0 0 | |
| 28304 2.2065 0.2965 0.2915 C 0 0 0 0 0 0 | |
| 28305 2.4302 -0.3958 1.4833 C 0 0 0 0 0 0 | |
| 28306 3.2215 -1.5392 1.4612 C 0 0 0 0 0 0 | |
| 28307 3.7867 -1.9835 0.2592 C 0 0 0 0 0 0 | |
| 28308 3.5619 -1.2948 -0.9375 C 0 0 0 0 0 0 | |
| 28309 -3.8906 2.4406 -2.7036 N 0 0 0 0 0 0 | |
| 28310 -5.8202 -1.5786 -3.8562 N 0 0 0 0 0 0 | |
| 28311 1.8298 0.1463 2.5858 O 0 0 0 0 0 0 | |
| 28312 1.9842 -0.5628 3.8142 C 0 0 0 0 0 0 | |
| 28313 2.4999 0.6427 -2.2055 C 0 0 0 0 0 0 | |
| 28314 4.0954 -1.6538 -2.1476 O 0 0 0 0 0 0 | |
| 28315 4.9145 -2.8209 -2.1857 C 0 0 0 0 0 0 | |
| 28316 -1.1825 -2.5977 -3.4118 H 0 0 0 0 0 0 | |
| 28317 0.9026 -1.4637 -2.8847 H 0 0 0 0 0 0 | |
| 28318 -1.2398 2.2231 -2.3870 H 0 0 0 0 0 0 | |
| 28319 1.0715 2.1854 -2.0767 H 0 0 0 0 0 0 | |
| 28320 1.5949 1.1981 0.3141 H 0 0 0 0 0 0 | |
| 28321 3.4309 -2.1119 2.3608 H 0 0 0 0 0 0 | |
| 28322 4.4051 -2.8763 0.3004 H 0 0 0 0 0 0 | |
| 28323 -3.3488 2.8770 -1.9644 H 0 0 0 0 0 0 | |
| 28324 -4.8531 2.7605 -2.7647 H 0 0 0 0 0 0 | |
| 28325 -5.7612 -2.5640 -4.0653 H 0 0 0 0 0 0 | |
| 28326 -6.7073 -1.0988 -3.8906 H 0 0 0 0 0 0 | |
| 28327 1.4191 -0.0250 4.5815 H 0 0 0 0 0 0 | |
| 28328 3.0336 -0.5840 4.1254 H 0 0 0 0 0 0 | |
| 28329 1.5699 -1.5738 3.7417 H 0 0 0 0 0 0 | |
| 28330 3.2132 1.4757 -2.2146 H 0 0 0 0 0 0 | |
| 28331 2.7018 0.0559 -3.1082 H 0 0 0 0 0 0 | |
| 28332 5.2439 -2.9619 -3.2198 H 0 0 0 0 0 0 | |
| 28333 4.3461 -3.7097 -1.8939 H 0 0 0 0 0 0 | |
| 28334 5.8079 -2.6958 -1.5653 H 0 0 0 0 0 0 | |
| 28335 1 2 2 0 0 0 | |
| 28336 1 6 1 0 0 0 | |
| 28337 2 3 1 0 0 0 | |
| 28338 2 19 1 0 0 0 | |
| 28339 3 4 2 0 0 0 | |
| 28340 4 5 1 0 0 0 | |
| 28341 4 7 1 0 0 0 | |
| 28342 5 6 2 0 0 0 | |
| 28343 5 10 1 0 0 0 | |
| 28344 6 18 1 0 0 0 | |
| 28345 7 8 2 0 0 0 | |
| 28346 7 25 1 0 0 0 | |
| 28347 8 9 1 0 0 0 | |
| 28348 8 26 1 0 0 0 | |
| 28349 9 10 2 0 0 0 | |
| 28350 9 11 1 0 0 0 | |
| 28351 10 27 1 0 0 0 | |
| 28352 11 22 1 0 0 0 | |
| 28353 11 28 1 0 0 0 | |
| 28354 12 13 2 0 0 0 | |
| 28355 12 17 1 0 0 0 | |
| 28356 12 22 1 0 0 0 | |
| 28357 13 14 1 0 0 0 | |
| 28358 13 29 1 0 0 0 | |
| 28359 14 15 2 0 0 0 | |
| 28360 14 20 1 0 0 0 | |
| 28361 15 16 1 0 0 0 | |
| 28362 15 30 1 0 0 0 | |
| 28363 16 17 2 0 0 0 | |
| 28364 16 31 1 0 0 0 | |
| 28365 17 23 1 0 0 0 | |
| 28366 18 32 1 0 0 0 | |
| 28367 18 33 1 0 0 0 | |
| 28368 19 34 1 0 0 0 | |
| 28369 19 35 1 0 0 0 | |
| 28370 20 21 1 0 0 0 | |
| 28371 21 36 1 0 0 0 | |
| 28372 21 37 1 0 0 0 | |
| 28373 21 38 1 0 0 0 | |
| 28374 22 39 1 0 0 0 | |
| 28375 22 40 1 0 0 0 | |
| 28376 23 24 1 0 0 0 | |
| 28377 24 41 1 0 0 0 | |
| 28378 24 42 1 0 0 0 | |
| 28379 24 43 1 0 0 0 | |
| 28380 M END | |
| 28381 > <Name> | |
| 28382 15-3 | |
| 28383 | |
| 28384 > <Family> | |
| 28385 G.1 | |
| 28386 | |
| 28387 > <PC_uM> | |
| 28388 4.600000 | |
| 28389 | |
| 28390 > <TG_uM> | |
| 28391 0.160000 | |
| 28392 | |
| 28393 > <RL_uM> | |
| 28394 1.100000 | |
| 28395 | |
| 28396 > <set> | |
| 28397 0 | |
| 28398 | |
| 28399 $$$$ | |
| 28400 15-4 | |
| 28401 Cerius2 12180216033D 1 1.00000 | |
| 28402 Structure written by MMmdl. | |
| 28403 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 28404 -3.0289 1.2469 2.5428 N 0 0 0 0 0 0 | |
| 28405 -3.2804 0.3402 3.4866 C 0 0 0 0 0 0 | |
| 28406 -2.3476 -0.2634 4.2235 N 0 0 0 0 0 0 | |
| 28407 -1.0681 0.0563 3.9905 C 0 0 0 0 0 0 | |
| 28408 -0.6849 0.9910 3.0283 C 0 0 0 0 0 0 | |
| 28409 -1.7457 1.5808 2.3317 C 0 0 0 0 0 0 | |
| 28410 -0.0734 -0.5652 4.7288 C 0 0 0 0 0 0 | |
| 28411 1.2843 -0.2831 4.5235 C 0 0 0 0 0 0 | |
| 28412 1.6975 0.6378 3.5596 C 0 0 0 0 0 0 | |
| 28413 0.6961 1.2710 2.8219 C 0 0 0 0 0 0 | |
| 28414 3.0434 0.8706 3.3912 N 0 0 0 0 0 0 | |
| 28415 3.6481 1.1308 1.0182 C 0 0 0 0 0 0 | |
| 28416 4.1350 -0.1684 0.8053 C 0 0 0 0 0 0 | |
| 28417 4.1540 -0.7321 -0.4728 C 0 0 0 0 0 0 | |
| 28418 3.6882 0.0155 -1.5540 C 0 0 0 0 0 0 | |
| 28419 3.2073 1.3170 -1.3668 C 0 0 0 0 0 0 | |
| 28420 3.1948 1.8720 -0.0853 C 0 0 0 0 0 0 | |
| 28421 -1.5418 2.5066 1.3229 N 0 0 0 0 0 0 | |
| 28422 -4.5793 0.0048 3.7142 N 0 0 0 0 0 0 | |
| 28423 4.6462 -2.0074 -0.5289 O 0 0 0 0 0 0 | |
| 28424 4.6997 -2.6191 -1.8167 C 0 0 0 0 0 0 | |
| 28425 3.6528 1.7459 2.4013 C 0 0 0 0 0 0 | |
| 28426 2.7862 1.9382 -2.5123 O 0 0 0 0 0 0 | |
| 28427 2.2221 3.2411 -2.3692 C 0 0 0 0 0 0 | |
| 28428 -0.3484 -1.2967 5.4872 H 0 0 0 0 0 0 | |
| 28429 2.0205 -0.8061 5.1327 H 0 0 0 0 0 0 | |
| 28430 0.9650 1.9973 2.0602 H 0 0 0 0 0 0 | |
| 28431 3.6996 0.3568 3.9775 H 0 0 0 0 0 0 | |
| 28432 4.5003 -0.7505 1.6507 H 0 0 0 0 0 0 | |
| 28433 3.6846 -0.3887 -2.5628 H 0 0 0 0 0 0 | |
| 28434 2.8343 2.8836 0.0840 H 0 0 0 0 0 0 | |
| 28435 -0.8148 3.2027 1.4476 H 0 0 0 0 0 0 | |
| 28436 -2.3895 2.8577 0.8872 H 0 0 0 0 0 0 | |
| 28437 -4.8040 -0.6762 4.4243 H 0 0 0 0 0 0 | |
| 28438 -5.3099 0.4442 3.1740 H 0 0 0 0 0 0 | |
| 28439 5.1155 -3.6234 -1.6908 H 0 0 0 0 0 0 | |
| 28440 5.3635 -2.0639 -2.4873 H 0 0 0 0 0 0 | |
| 28441 3.6974 -2.7239 -2.2446 H 0 0 0 0 0 0 | |
| 28442 4.6982 1.9224 2.6833 H 0 0 0 0 0 0 | |
| 28443 3.1664 2.7288 2.4089 H 0 0 0 0 0 0 | |
| 28444 1.9066 3.5780 -3.3614 H 0 0 0 0 0 0 | |
| 28445 2.9668 3.9518 -1.9964 H 0 0 0 0 0 0 | |
| 28446 1.3358 3.2185 -1.7264 H 0 0 0 0 0 0 | |
| 28447 1 2 2 0 0 0 | |
| 28448 1 6 1 0 0 0 | |
| 28449 2 3 1 0 0 0 | |
| 28450 2 19 1 0 0 0 | |
| 28451 3 4 2 0 0 0 | |
| 28452 4 5 1 0 0 0 | |
| 28453 4 7 1 0 0 0 | |
| 28454 5 6 2 0 0 0 | |
| 28455 5 10 1 0 0 0 | |
| 28456 6 18 1 0 0 0 | |
| 28457 7 8 2 0 0 0 | |
| 28458 7 25 1 0 0 0 | |
| 28459 8 9 1 0 0 0 | |
| 28460 8 26 1 0 0 0 | |
| 28461 9 10 2 0 0 0 | |
| 28462 9 11 1 0 0 0 | |
| 28463 10 27 1 0 0 0 | |
| 28464 11 22 1 0 0 0 | |
| 28465 11 28 1 0 0 0 | |
| 28466 12 13 2 0 0 0 | |
| 28467 12 17 1 0 0 0 | |
| 28468 12 22 1 0 0 0 | |
| 28469 13 14 1 0 0 0 | |
| 28470 13 29 1 0 0 0 | |
| 28471 14 15 2 0 0 0 | |
| 28472 14 20 1 0 0 0 | |
| 28473 15 16 1 0 0 0 | |
| 28474 15 30 1 0 0 0 | |
| 28475 16 17 2 0 0 0 | |
| 28476 16 23 1 0 0 0 | |
| 28477 17 31 1 0 0 0 | |
| 28478 18 32 1 0 0 0 | |
| 28479 18 33 1 0 0 0 | |
| 28480 19 34 1 0 0 0 | |
| 28481 19 35 1 0 0 0 | |
| 28482 20 21 1 0 0 0 | |
| 28483 21 36 1 0 0 0 | |
| 28484 21 37 1 0 0 0 | |
| 28485 21 38 1 0 0 0 | |
| 28486 22 39 1 0 0 0 | |
| 28487 22 40 1 0 0 0 | |
| 28488 23 24 1 0 0 0 | |
| 28489 24 41 1 0 0 0 | |
| 28490 24 42 1 0 0 0 | |
| 28491 24 43 1 0 0 0 | |
| 28492 M END | |
| 28493 > <Name> | |
| 28494 15-4 | |
| 28495 | |
| 28496 > <Family> | |
| 28497 G.1 | |
| 28498 | |
| 28499 > <PC_uM> | |
| 28500 2.200000 | |
| 28501 | |
| 28502 > <TG_uM> | |
| 28503 0.120000 | |
| 28504 | |
| 28505 > <RL_uM> | |
| 28506 0.840000 | |
| 28507 | |
| 28508 > <set> | |
| 28509 0 | |
| 28510 | |
| 28511 $$$$ | |
| 28512 15-5 | |
| 28513 Cerius2 12180216033D 1 1.00000 | |
| 28514 Structure written by MMmdl. | |
| 28515 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 28516 -4.2576 1.6566 -2.6182 N 0 0 0 0 0 0 | |
| 28517 -4.2525 0.3970 -3.0528 C 0 0 0 0 0 0 | |
| 28518 -3.1613 -0.3604 -3.1637 N 0 0 0 0 0 0 | |
| 28519 -1.9870 0.1861 -2.8231 C 0 0 0 0 0 0 | |
| 28520 -1.8705 1.4945 -2.3549 C 0 0 0 0 0 0 | |
| 28521 -3.0805 2.1906 -2.2548 C 0 0 0 0 0 0 | |
| 28522 -0.8304 -0.5696 -2.9416 C 0 0 0 0 0 0 | |
| 28523 0.4321 -0.0549 -2.6108 C 0 0 0 0 0 0 | |
| 28524 0.5784 1.2491 -2.1452 C 0 0 0 0 0 0 | |
| 28525 -0.5874 2.0137 -2.0270 C 0 0 0 0 0 0 | |
| 28526 1.7878 1.8146 -1.8095 N 0 0 0 0 0 0 | |
| 28527 3.2672 0.2438 -0.6114 C 0 0 0 0 0 0 | |
| 28528 3.0166 0.7557 0.6738 C 0 0 0 0 0 0 | |
| 28529 3.2002 -0.0358 1.8071 C 0 0 0 0 0 0 | |
| 28530 3.6471 -1.3499 1.6847 C 0 0 0 0 0 0 | |
| 28531 3.9160 -1.8676 0.4145 C 0 0 0 0 0 0 | |
| 28532 3.7343 -1.0797 -0.7339 C 0 0 0 0 0 0 | |
| 28533 -3.1397 3.5083 -1.8354 N 0 0 0 0 0 0 | |
| 28534 -5.4433 -0.1565 -3.4094 N 0 0 0 0 0 0 | |
| 28535 3.0816 1.1419 -1.8202 C 0 0 0 0 0 0 | |
| 28536 3.9909 -1.5092 -2.0113 O 0 0 0 0 0 0 | |
| 28537 4.4123 -2.8604 -2.1863 C 0 0 0 0 0 0 | |
| 28538 3.7850 -2.0167 2.8719 O 0 0 0 0 0 0 | |
| 28539 4.2328 -3.3697 2.8071 C 0 0 0 0 0 0 | |
| 28540 -0.8985 -1.5940 -3.3048 H 0 0 0 0 0 0 | |
| 28541 1.2916 -0.7092 -2.7341 H 0 0 0 0 0 0 | |
| 28542 -0.5077 3.0410 -1.6745 H 0 0 0 0 0 0 | |
| 28543 1.7996 2.7760 -1.4721 H 0 0 0 0 0 0 | |
| 28544 2.6704 1.7813 0.7968 H 0 0 0 0 0 0 | |
| 28545 2.9923 0.3826 2.7905 H 0 0 0 0 0 0 | |
| 28546 4.2731 -2.8865 0.3187 H 0 0 0 0 0 0 | |
| 28547 -2.5337 3.7995 -1.0751 H 0 0 0 0 0 0 | |
| 28548 -4.0729 3.9087 -1.8072 H 0 0 0 0 0 0 | |
| 28549 -5.4729 -1.1087 -3.7423 H 0 0 0 0 0 0 | |
| 28550 -6.2895 0.3888 -3.3379 H 0 0 0 0 0 0 | |
| 28551 3.8698 1.9045 -1.7853 H 0 0 0 0 0 0 | |
| 28552 3.2201 0.6164 -2.7706 H 0 0 0 0 0 0 | |
| 28553 4.5403 -3.0316 -3.2594 H 0 0 0 0 0 0 | |
| 28554 3.6514 -3.5603 -1.8257 H 0 0 0 0 0 0 | |
| 28555 5.3789 -3.0357 -1.7032 H 0 0 0 0 0 0 | |
| 28556 4.2811 -3.7532 3.8307 H 0 0 0 0 0 0 | |
| 28557 5.2390 -3.4304 2.3797 H 0 0 0 0 0 0 | |
| 28558 3.5247 -3.9922 2.2503 H 0 0 0 0 0 0 | |
| 28559 1 2 2 0 0 0 | |
| 28560 1 6 1 0 0 0 | |
| 28561 2 3 1 0 0 0 | |
| 28562 2 19 1 0 0 0 | |
| 28563 3 4 2 0 0 0 | |
| 28564 4 5 1 0 0 0 | |
| 28565 4 7 1 0 0 0 | |
| 28566 5 6 2 0 0 0 | |
| 28567 5 10 1 0 0 0 | |
| 28568 6 18 1 0 0 0 | |
| 28569 7 8 2 0 0 0 | |
| 28570 7 25 1 0 0 0 | |
| 28571 8 9 1 0 0 0 | |
| 28572 8 26 1 0 0 0 | |
| 28573 9 10 2 0 0 0 | |
| 28574 9 11 1 0 0 0 | |
| 28575 10 27 1 0 0 0 | |
| 28576 11 20 1 0 0 0 | |
| 28577 11 28 1 0 0 0 | |
| 28578 12 13 2 0 0 0 | |
| 28579 12 17 1 0 0 0 | |
| 28580 12 20 1 0 0 0 | |
| 28581 13 14 1 0 0 0 | |
| 28582 13 29 1 0 0 0 | |
| 28583 14 15 2 0 0 0 | |
| 28584 14 30 1 0 0 0 | |
| 28585 15 16 1 0 0 0 | |
| 28586 15 23 1 0 0 0 | |
| 28587 16 17 2 0 0 0 | |
| 28588 16 31 1 0 0 0 | |
| 28589 17 21 1 0 0 0 | |
| 28590 18 32 1 0 0 0 | |
| 28591 18 33 1 0 0 0 | |
| 28592 19 34 1 0 0 0 | |
| 28593 19 35 1 0 0 0 | |
| 28594 20 36 1 0 0 0 | |
| 28595 20 37 1 0 0 0 | |
| 28596 21 22 1 0 0 0 | |
| 28597 22 38 1 0 0 0 | |
| 28598 22 39 1 0 0 0 | |
| 28599 22 40 1 0 0 0 | |
| 28600 23 24 1 0 0 0 | |
| 28601 24 41 1 0 0 0 | |
| 28602 24 42 1 0 0 0 | |
| 28603 24 43 1 0 0 0 | |
| 28604 M END | |
| 28605 > <Name> | |
| 28606 15-5 | |
| 28607 | |
| 28608 > <Family> | |
| 28609 G.1 | |
| 28610 | |
| 28611 > <PC_uM> | |
| 28612 4.400000 | |
| 28613 | |
| 28614 > <TG_uM> | |
| 28615 0.170000 | |
| 28616 | |
| 28617 > <RL_uM> | |
| 28618 1.200000 | |
| 28619 | |
| 28620 > <set> | |
| 28621 1 | |
| 28622 | |
| 28623 $$$$ | |
| 28624 15-2 | |
| 28625 Cerius2 12180216033D 1 1.00000 | |
| 28626 Structure written by MMmdl. | |
| 28627 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 28628 -3.7354 0.6372 -2.0152 N 0 0 0 0 0 0 | |
| 28629 -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 | |
| 28630 -2.6806 -1.4420 -2.3789 N 0 0 0 0 0 0 | |
| 28631 -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 | |
| 28632 -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 | |
| 28633 -2.5375 1.1964 -1.7803 C 0 0 0 0 0 0 | |
| 28634 -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 | |
| 28635 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 | |
| 28636 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 | |
| 28637 -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 | |
| 28638 2.3461 0.8224 -1.5623 N 0 0 0 0 0 0 | |
| 28639 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 | |
| 28640 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 | |
| 28641 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 | |
| 28642 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 | |
| 28643 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 | |
| 28644 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 | |
| 28645 -2.5670 2.5547 -1.5154 N 0 0 0 0 0 0 | |
| 28646 -4.9715 -1.2419 -2.5250 N 0 0 0 0 0 0 | |
| 28647 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 | |
| 28648 -0.4345 -2.7087 -2.4968 H 0 0 0 0 0 0 | |
| 28649 1.7874 -1.7883 -2.1527 H 0 0 0 0 0 0 | |
| 28650 0.0672 2.0797 -1.4437 H 0 0 0 0 0 0 | |
| 28651 2.3758 1.8108 -1.3159 H 0 0 0 0 0 0 | |
| 28652 3.5889 1.1876 0.9839 H 0 0 0 0 0 0 | |
| 28653 4.0664 0.0214 3.1105 H 0 0 0 0 0 0 | |
| 28654 4.6614 -2.3891 3.1069 H 0 0 0 0 0 0 | |
| 28655 4.7824 -3.6326 0.9619 H 0 0 0 0 0 0 | |
| 28656 4.3102 -2.4844 -1.1713 H 0 0 0 0 0 0 | |
| 28657 -1.9188 2.9254 -0.8280 H 0 0 0 0 0 0 | |
| 28658 -3.4951 2.9664 -1.4842 H 0 0 0 0 0 0 | |
| 28659 -5.0240 -2.2260 -2.7428 H 0 0 0 0 0 0 | |
| 28660 -5.8098 -0.6824 -2.4734 H 0 0 0 0 0 0 | |
| 28661 4.4241 0.8980 -1.7001 H 0 0 0 0 0 0 | |
| 28662 3.7188 -0.5328 -2.4185 H 0 0 0 0 0 0 | |
| 28663 1 2 2 0 0 0 | |
| 28664 1 6 1 0 0 0 | |
| 28665 2 3 1 0 0 0 | |
| 28666 2 19 1 0 0 0 | |
| 28667 3 4 2 0 0 0 | |
| 28668 4 5 1 0 0 0 | |
| 28669 4 7 1 0 0 0 | |
| 28670 5 6 2 0 0 0 | |
| 28671 5 10 1 0 0 0 | |
| 28672 6 18 1 0 0 0 | |
| 28673 7 8 2 0 0 0 | |
| 28674 7 21 1 0 0 0 | |
| 28675 8 9 1 0 0 0 | |
| 28676 8 22 1 0 0 0 | |
| 28677 9 10 2 0 0 0 | |
| 28678 9 11 1 0 0 0 | |
| 28679 10 23 1 0 0 0 | |
| 28680 11 20 1 0 0 0 | |
| 28681 11 24 1 0 0 0 | |
| 28682 12 13 2 0 0 0 | |
| 28683 12 17 1 0 0 0 | |
| 28684 12 20 1 0 0 0 | |
| 28685 13 14 1 0 0 0 | |
| 28686 13 25 1 0 0 0 | |
| 28687 14 15 2 0 0 0 | |
| 28688 14 26 1 0 0 0 | |
| 28689 15 16 1 0 0 0 | |
| 28690 15 27 1 0 0 0 | |
| 28691 16 17 2 0 0 0 | |
| 28692 16 28 1 0 0 0 | |
| 28693 17 29 1 0 0 0 | |
| 28694 18 30 1 0 0 0 | |
| 28695 18 31 1 0 0 0 | |
| 28696 19 32 1 0 0 0 | |
| 28697 19 33 1 0 0 0 | |
| 28698 20 34 1 0 0 0 | |
| 28699 20 35 1 0 0 0 | |
| 28700 M END | |
| 28701 > <Name> | |
| 28702 15-2 | |
| 28703 | |
| 28704 > <Family> | |
| 28705 G.1 | |
| 28706 | |
| 28707 > <PC_uM> | |
| 28708 8.700000 | |
| 28709 | |
| 28710 > <TG_uM> | |
| 28711 0.320000 | |
| 28712 | |
| 28713 > <RL_uM> | |
| 28714 0.660000 | |
| 28715 | |
| 28716 > <set> | |
| 28717 0 | |
| 28718 | |
| 28719 $$$$ | |
| 28720 15-6 | |
| 28721 Cerius2 12180216033D 1 1.00000 | |
| 28722 Structure written by MMmdl. | |
| 28723 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 28724 -4.1152 1.2526 -3.1562 N 0 0 0 0 0 0 | |
| 28725 -3.9562 0.1182 -3.8367 C 0 0 0 0 0 0 | |
| 28726 -2.7857 -0.4886 -4.0324 N 0 0 0 0 0 0 | |
| 28727 -1.6922 0.0867 -3.5159 C 0 0 0 0 0 0 | |
| 28728 -1.7369 1.2729 -2.7845 C 0 0 0 0 0 0 | |
| 28729 -3.0184 1.8111 -2.6195 C 0 0 0 0 0 0 | |
| 28730 -0.4567 -0.5106 -3.7142 C 0 0 0 0 0 0 | |
| 28731 0.7283 0.0442 -3.2079 C 0 0 0 0 0 0 | |
| 28732 0.7145 1.2288 -2.4768 C 0 0 0 0 0 0 | |
| 28733 -0.5316 1.8346 -2.2790 C 0 0 0 0 0 0 | |
| 28734 1.8403 1.8296 -1.9609 N 0 0 0 0 0 0 | |
| 28735 3.4088 0.2903 -0.8810 C 0 0 0 0 0 0 | |
| 28736 3.3276 0.6919 0.4657 C 0 0 0 0 0 0 | |
| 28737 3.5291 -0.2252 1.4987 C 0 0 0 0 0 0 | |
| 28738 3.7952 -1.5653 1.1699 C 0 0 0 0 0 0 | |
| 28739 3.9036 -1.9850 -0.1673 C 0 0 0 0 0 0 | |
| 28740 3.7083 -1.0491 -1.1849 C 0 0 0 0 0 0 | |
| 28741 -3.2370 2.9989 -1.9433 N 0 0 0 0 0 0 | |
| 28742 -5.0649 -0.4634 -4.3694 N 0 0 0 0 0 0 | |
| 28743 3.4867 0.0734 2.8362 O 0 0 0 0 0 0 | |
| 28744 3.2674 1.4368 3.1917 C 0 0 0 0 0 0 | |
| 28745 3.1937 1.2982 -1.9910 C 0 0 0 0 0 0 | |
| 28746 4.2043 -3.3086 -0.3634 O 0 0 0 0 0 0 | |
| 28747 4.2353 -3.7765 -1.7104 C 0 0 0 0 0 0 | |
| 28748 4.0261 -2.4752 2.1810 O 0 0 0 0 0 0 | |
| 28749 2.7925 -3.0913 2.5679 C 0 0 0 0 0 0 | |
| 28750 -0.3985 -1.4372 -4.2836 H 0 0 0 0 0 0 | |
| 28751 1.6566 -0.4817 -3.4144 H 0 0 0 0 0 0 | |
| 28752 -0.5784 2.7690 -1.7214 H 0 0 0 0 0 0 | |
| 28753 1.7274 2.6951 -1.4352 H 0 0 0 0 0 0 | |
| 28754 3.1045 1.7359 0.6716 H 0 0 0 0 0 0 | |
| 28755 3.7862 -1.3328 -2.2314 H 0 0 0 0 0 0 | |
| 28756 -2.6973 3.1808 -1.1030 H 0 0 0 0 0 0 | |
| 28757 -4.2085 3.2910 -1.8912 H 0 0 0 0 0 0 | |
| 28758 -4.9783 -1.3263 -4.8858 H 0 0 0 0 0 0 | |
| 28759 -5.9680 -0.0328 -4.2369 H 0 0 0 0 0 0 | |
| 28760 3.2838 1.5020 4.2838 H 0 0 0 0 0 0 | |
| 28761 2.2844 1.7785 2.8520 H 0 0 0 0 0 0 | |
| 28762 4.0677 2.0775 2.8073 H 0 0 0 0 0 0 | |
| 28763 3.8998 2.1239 -1.8368 H 0 0 0 0 0 0 | |
| 28764 3.4388 0.8824 -2.9751 H 0 0 0 0 0 0 | |
| 28765 4.4388 -4.8513 -1.6839 H 0 0 0 0 0 0 | |
| 28766 5.0430 -3.2973 -2.2729 H 0 0 0 0 0 0 | |
| 28767 3.2672 -3.6327 -2.2014 H 0 0 0 0 0 0 | |
| 28768 3.0166 -3.8205 3.3521 H 0 0 0 0 0 0 | |
| 28769 2.3335 -3.6255 1.7291 H 0 0 0 0 0 0 | |
| 28770 2.0936 -2.3549 2.9789 H 0 0 0 0 0 0 | |
| 28771 1 2 2 0 0 0 | |
| 28772 1 6 1 0 0 0 | |
| 28773 2 3 1 0 0 0 | |
| 28774 2 19 1 0 0 0 | |
| 28775 3 4 2 0 0 0 | |
| 28776 4 5 1 0 0 0 | |
| 28777 4 7 1 0 0 0 | |
| 28778 5 6 2 0 0 0 | |
| 28779 5 10 1 0 0 0 | |
| 28780 6 18 1 0 0 0 | |
| 28781 7 8 2 0 0 0 | |
| 28782 7 27 1 0 0 0 | |
| 28783 8 9 1 0 0 0 | |
| 28784 8 28 1 0 0 0 | |
| 28785 9 10 2 0 0 0 | |
| 28786 9 11 1 0 0 0 | |
| 28787 10 29 1 0 0 0 | |
| 28788 11 22 1 0 0 0 | |
| 28789 11 30 1 0 0 0 | |
| 28790 12 13 2 0 0 0 | |
| 28791 12 17 1 0 0 0 | |
| 28792 12 22 1 0 0 0 | |
| 28793 13 14 1 0 0 0 | |
| 28794 13 31 1 0 0 0 | |
| 28795 14 15 2 0 0 0 | |
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| 28797 15 16 1 0 0 0 | |
| 28798 15 25 1 0 0 0 | |
| 28799 16 17 2 0 0 0 | |
| 28800 16 23 1 0 0 0 | |
| 28801 17 32 1 0 0 0 | |
| 28802 18 33 1 0 0 0 | |
| 28803 18 34 1 0 0 0 | |
| 28804 19 35 1 0 0 0 | |
| 28805 19 36 1 0 0 0 | |
| 28806 20 21 1 0 0 0 | |
| 28807 21 37 1 0 0 0 | |
| 28808 21 38 1 0 0 0 | |
| 28809 21 39 1 0 0 0 | |
| 28810 22 40 1 0 0 0 | |
| 28811 22 41 1 0 0 0 | |
| 28812 23 24 1 0 0 0 | |
| 28813 24 42 1 0 0 0 | |
| 28814 24 43 1 0 0 0 | |
| 28815 24 44 1 0 0 0 | |
| 28816 25 26 1 0 0 0 | |
| 28817 26 45 1 0 0 0 | |
| 28818 26 46 1 0 0 0 | |
| 28819 26 47 1 0 0 0 | |
| 28820 M END | |
| 28821 > <Name> | |
| 28822 15-6 | |
| 28823 | |
| 28824 > <Family> | |
| 28825 G.1 | |
| 28826 | |
| 28827 > <PC_uM> | |
| 28828 6.800000 | |
| 28829 | |
| 28830 > <TG_uM> | |
| 28831 0.084000 | |
| 28832 | |
| 28833 > <RL_uM> | |
| 28834 0.900000 | |
| 28835 | |
| 28836 > <set> | |
| 28837 0 | |
| 28838 | |
| 28839 $$$$ | |
| 28840 15-7 | |
| 28841 Cerius2 12180216033D 1 1.00000 | |
| 28842 Structure written by MMmdl. | |
| 28843 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 28844 -3.1274 -0.2214 2.8458 N 0 0 0 0 0 0 | |
| 28845 -3.2933 -1.2281 3.7025 C 0 0 0 0 0 0 | |
| 28846 -2.2986 -1.8975 4.2844 N 0 0 0 0 0 0 | |
| 28847 -1.0451 -1.5395 3.9778 C 0 0 0 0 0 0 | |
| 28848 -0.7491 -0.5012 3.0942 C 0 0 0 0 0 0 | |
| 28849 -1.8684 0.1491 2.5619 C 0 0 0 0 0 0 | |
| 28850 0.0113 -2.2265 4.5549 C 0 0 0 0 0 0 | |
| 28851 1.3451 -1.9076 4.2668 C 0 0 0 0 0 0 | |
| 28852 1.6707 -0.8817 3.3790 C 0 0 0 0 0 0 | |
| 28853 0.6078 -0.1852 2.8008 C 0 0 0 0 0 0 | |
| 28854 2.9970 -0.6133 3.1255 N 0 0 0 0 0 0 | |
| 28855 3.3954 -0.0441 0.7566 C 0 0 0 0 0 0 | |
| 28856 3.7694 -1.3457 0.3772 C 0 0 0 0 0 0 | |
| 28857 3.6541 -1.7696 -0.9479 C 0 0 0 0 0 0 | |
| 28858 3.1610 -0.8972 -1.9173 C 0 0 0 0 0 0 | |
| 28859 2.8523 0.4274 -1.5869 C 0 0 0 0 0 0 | |
| 28860 2.9724 0.8448 -0.2491 C 0 0 0 0 0 0 | |
| 28861 -1.7553 1.1826 1.6484 N 0 0 0 0 0 0 | |
| 28862 -4.5664 -1.6009 4.0050 N 0 0 0 0 0 0 | |
| 28863 3.5099 0.3909 2.2029 C 0 0 0 0 0 0 | |
| 28864 2.3590 1.3350 -2.4919 O 0 0 0 0 0 0 | |
| 28865 3.1886 1.4908 -3.6469 C 0 0 0 0 0 0 | |
| 28866 3.0265 -1.3743 -3.1950 O 0 0 0 0 0 0 | |
| 28867 1.7053 -1.8960 -3.3822 C 0 0 0 0 0 0 | |
| 28868 2.6095 2.1260 0.0982 O 0 0 0 0 0 0 | |
| 28869 3.6998 3.0290 -0.1218 C 0 0 0 0 0 0 | |
| 28870 -0.1952 -3.0391 5.2496 H 0 0 0 0 0 0 | |
| 28871 2.1321 -2.4849 4.7507 H 0 0 0 0 0 0 | |
| 28872 0.8084 0.6205 2.0993 H 0 0 0 0 0 0 | |
| 28873 3.7046 -1.1775 3.5944 H 0 0 0 0 0 0 | |
| 28874 4.1372 -2.0486 1.1244 H 0 0 0 0 0 0 | |
| 28875 3.9287 -2.7884 -1.2134 H 0 0 0 0 0 0 | |
| 28876 -1.0180 1.8665 1.7814 H 0 0 0 0 0 0 | |
| 28877 -2.6376 1.5711 1.3289 H 0 0 0 0 0 0 | |
| 28878 -4.7259 -2.3617 4.6486 H 0 0 0 0 0 0 | |
| 28879 -5.3431 -1.1169 3.5796 H 0 0 0 0 0 0 | |
| 28880 4.5743 0.5491 2.4159 H 0 0 0 0 0 0 | |
| 28881 3.0169 1.3503 2.3927 H 0 0 0 0 0 0 | |
| 28882 2.8515 0.8251 -4.4462 H 0 0 0 0 0 0 | |
| 28883 4.2505 1.3299 -3.4281 H 0 0 0 0 0 0 | |
| 28884 3.0723 2.5199 -4.0004 H 0 0 0 0 0 0 | |
| 28885 1.6324 -2.2555 -4.4130 H 0 0 0 0 0 0 | |
| 28886 0.9473 -1.1182 -3.2390 H 0 0 0 0 0 0 | |
| 28887 1.5171 -2.7420 -2.7122 H 0 0 0 0 0 0 | |
| 28888 3.4040 4.0076 0.2679 H 0 0 0 0 0 0 | |
| 28889 3.9140 3.1402 -1.1892 H 0 0 0 0 0 0 | |
| 28890 4.5989 2.7072 0.4153 H 0 0 0 0 0 0 | |
| 28891 1 2 2 0 0 0 | |
| 28892 1 6 1 0 0 0 | |
| 28893 2 3 1 0 0 0 | |
| 28894 2 19 1 0 0 0 | |
| 28895 3 4 2 0 0 0 | |
| 28896 4 5 1 0 0 0 | |
| 28897 4 7 1 0 0 0 | |
| 28898 5 6 2 0 0 0 | |
| 28899 5 10 1 0 0 0 | |
| 28900 6 18 1 0 0 0 | |
| 28901 7 8 2 0 0 0 | |
| 28902 7 27 1 0 0 0 | |
| 28903 8 9 1 0 0 0 | |
| 28904 8 28 1 0 0 0 | |
| 28905 9 10 2 0 0 0 | |
| 28906 9 11 1 0 0 0 | |
| 28907 10 29 1 0 0 0 | |
| 28908 11 20 1 0 0 0 | |
| 28909 11 30 1 0 0 0 | |
| 28910 12 13 2 0 0 0 | |
| 28911 12 17 1 0 0 0 | |
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| 28921 17 25 1 0 0 0 | |
| 28922 18 33 1 0 0 0 | |
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| 28924 19 35 1 0 0 0 | |
| 28925 19 36 1 0 0 0 | |
| 28926 20 37 1 0 0 0 | |
| 28927 20 38 1 0 0 0 | |
| 28928 21 22 1 0 0 0 | |
| 28929 22 39 1 0 0 0 | |
| 28930 22 40 1 0 0 0 | |
| 28931 22 41 1 0 0 0 | |
| 28932 23 24 1 0 0 0 | |
| 28933 24 42 1 0 0 0 | |
| 28934 24 43 1 0 0 0 | |
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| 28936 25 26 1 0 0 0 | |
| 28937 26 45 1 0 0 0 | |
| 28938 26 46 1 0 0 0 | |
| 28939 26 47 1 0 0 0 | |
| 28940 M END | |
| 28941 > <Name> | |
| 28942 15-7 | |
| 28943 | |
| 28944 > <Family> | |
| 28945 G.1 | |
| 28946 | |
| 28947 > <PC_uM> | |
| 28948 4.900000 | |
| 28949 | |
| 28950 > <TG_uM> | |
| 28951 0.190000 | |
| 28952 | |
| 28953 > <RL_uM> | |
| 28954 1.300000 | |
| 28955 | |
| 28956 > <set> | |
| 28957 0 | |
| 28958 | |
| 28959 $$$$ | |
| 28960 15-8 | |
| 28961 Cerius2 12180216033D 1 1.00000 | |
| 28962 Structure written by MMmdl. | |
| 28963 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 28964 -4.9155 1.5457 -2.8941 N 0 0 0 0 0 0 | |
| 28965 -4.8268 0.3204 -3.4099 C 0 0 0 0 0 0 | |
| 28966 -3.7059 -0.3993 -3.4612 N 0 0 0 0 0 0 | |
| 28967 -2.5889 0.1517 -2.9685 C 0 0 0 0 0 0 | |
| 28968 -2.5619 1.4269 -2.4053 C 0 0 0 0 0 0 | |
| 28969 -3.7977 2.0828 -2.3794 C 0 0 0 0 0 0 | |
| 28970 -1.4018 -0.5642 -3.0183 C 0 0 0 0 0 0 | |
| 28971 -0.1952 -0.0406 -2.5306 C 0 0 0 0 0 0 | |
| 28972 -0.1383 1.2346 -1.9738 C 0 0 0 0 0 0 | |
| 28973 -1.3356 1.9565 -1.9183 C 0 0 0 0 0 0 | |
| 28974 1.0112 1.8050 -1.4747 N 0 0 0 0 0 0 | |
| 28975 2.4958 0.1475 -0.3553 C 0 0 0 0 0 0 | |
| 28976 1.7432 0.2237 0.8337 C 0 0 0 0 0 0 | |
| 28977 1.8997 -0.7184 1.8537 C 0 0 0 0 0 0 | |
| 28978 2.8513 -1.7431 1.7078 C 0 0 0 0 0 0 | |
| 28979 3.6253 -1.8107 0.5423 C 0 0 0 0 0 0 | |
| 28980 3.4580 -0.8721 -0.4851 C 0 0 0 0 0 0 | |
| 28981 -3.9404 3.3650 -1.8781 N 0 0 0 0 0 0 | |
| 28982 -5.9589 -0.2366 -3.9198 N 0 0 0 0 0 0 | |
| 28983 2.3336 1.1906 -1.4491 C 0 0 0 0 0 0 | |
| 28984 2.9485 -2.6218 2.7607 O 0 0 0 0 0 0 | |
| 28985 3.9040 -3.6753 2.6558 C 0 0 0 0 0 0 | |
| 28986 4.1864 -0.8597 -1.6479 O 0 0 0 0 0 0 | |
| 28987 5.1928 -1.8569 -1.8131 C 0 0 0 0 0 0 | |
| 28988 1.1877 -0.7173 3.0282 O 0 0 0 0 0 0 | |
| 28989 0.0971 0.1962 3.1281 C 0 0 0 0 0 0 | |
| 28990 -1.4007 -1.5638 -3.4503 H 0 0 0 0 0 0 | |
| 28991 0.6930 -0.6643 -2.6037 H 0 0 0 0 0 0 | |
| 28992 -1.3243 2.9592 -1.4933 H 0 0 0 0 0 0 | |
| 28993 0.9646 2.7543 -1.1068 H 0 0 0 0 0 0 | |
| 28994 1.0330 1.0393 0.9382 H 0 0 0 0 0 0 | |
| 28995 4.3636 -2.5967 0.4348 H 0 0 0 0 0 0 | |
| 28996 -3.4238 3.6144 -1.0410 H 0 0 0 0 0 0 | |
| 28997 -4.8839 3.7388 -1.9179 H 0 0 0 0 0 0 | |
| 28998 -5.9264 -1.1661 -4.3119 H 0 0 0 0 0 0 | |
| 28999 -6.8264 0.2784 -3.8890 H 0 0 0 0 0 0 | |
| 29000 3.0738 1.9781 -1.2618 H 0 0 0 0 0 0 | |
| 29001 2.5561 0.7770 -2.4394 H 0 0 0 0 0 0 | |
| 29002 3.8445 -4.2703 3.5724 H 0 0 0 0 0 0 | |
| 29003 4.9213 -3.2775 2.5824 H 0 0 0 0 0 0 | |
| 29004 3.6703 -4.3354 1.8143 H 0 0 0 0 0 0 | |
| 29005 5.6708 -1.6882 -2.7829 H 0 0 0 0 0 0 | |
| 29006 4.7542 -2.8600 -1.8279 H 0 0 0 0 0 0 | |
| 29007 5.9643 -1.7689 -1.0412 H 0 0 0 0 0 0 | |
| 29008 -0.4141 0.0000 4.0756 H 0 0 0 0 0 0 | |
| 29009 -0.6262 0.0408 2.3206 H 0 0 0 0 0 0 | |
| 29010 0.4548 1.2305 3.1504 H 0 0 0 0 0 0 | |
| 29011 1 2 2 0 0 0 | |
| 29012 1 6 1 0 0 0 | |
| 29013 2 3 1 0 0 0 | |
| 29014 2 19 1 0 0 0 | |
| 29015 3 4 2 0 0 0 | |
| 29016 4 5 1 0 0 0 | |
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| 29030 12 13 2 0 0 0 | |
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| 29041 17 23 1 0 0 0 | |
| 29042 18 33 1 0 0 0 | |
| 29043 18 34 1 0 0 0 | |
| 29044 19 35 1 0 0 0 | |
| 29045 19 36 1 0 0 0 | |
| 29046 20 37 1 0 0 0 | |
| 29047 20 38 1 0 0 0 | |
| 29048 21 22 1 0 0 0 | |
| 29049 22 39 1 0 0 0 | |
| 29050 22 40 1 0 0 0 | |
| 29051 22 41 1 0 0 0 | |
| 29052 23 24 1 0 0 0 | |
| 29053 24 42 1 0 0 0 | |
| 29054 24 43 1 0 0 0 | |
| 29055 24 44 1 0 0 0 | |
| 29056 25 26 1 0 0 0 | |
| 29057 26 45 1 0 0 0 | |
| 29058 26 46 1 0 0 0 | |
| 29059 26 47 1 0 0 0 | |
| 29060 M END | |
| 29061 > <Name> | |
| 29062 15-8 | |
| 29063 | |
| 29064 > <Family> | |
| 29065 G.1 | |
| 29066 | |
| 29067 > <PC_uM> | |
| 29068 5.400000 | |
| 29069 | |
| 29070 > <TG_uM> | |
| 29071 0.124000 | |
| 29072 | |
| 29073 > <RL_uM> | |
| 29074 1.600000 | |
| 29075 | |
| 29076 > <set> | |
| 29077 0 | |
| 29078 | |
| 29079 $$$$ | |
| 29080 15-9 | |
| 29081 Cerius2 12180216033D 1 1.00000 | |
| 29082 Structure written by MMmdl. | |
| 29083 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 29084 -5.5323 -1.0371 2.0990 N 0 0 0 0 0 0 | |
| 29085 -5.4366 -2.3503 1.8951 C 0 0 0 0 0 0 | |
| 29086 -4.3102 -2.9849 1.5710 N 0 0 0 0 0 0 | |
| 29087 -3.1999 -2.2496 1.4302 C 0 0 0 0 0 0 | |
| 29088 -3.1790 -0.8673 1.6193 C 0 0 0 0 0 0 | |
| 29089 -4.4102 -0.3091 1.9820 C 0 0 0 0 0 0 | |
| 29090 -2.0159 -2.8777 1.0761 C 0 0 0 0 0 0 | |
| 29091 -0.8231 -2.1625 0.9024 C 0 0 0 0 0 0 | |
| 29092 -0.7747 -0.7797 1.0790 C 0 0 0 0 0 0 | |
| 29093 -1.9661 -0.1447 1.4357 C 0 0 0 0 0 0 | |
| 29094 0.4181 -0.1197 0.8858 N 0 0 0 0 0 0 | |
| 29095 2.0488 1.6978 0.7628 C 0 0 0 0 0 0 | |
| 29096 3.0331 1.6203 1.7741 C 0 0 0 0 0 0 | |
| 29097 4.3609 1.9660 1.4907 C 0 0 0 0 0 0 | |
| 29098 4.7232 2.3795 0.2093 C 0 0 0 0 0 0 | |
| 29099 3.7541 2.4491 -0.7946 C 0 0 0 0 0 0 | |
| 29100 2.4234 2.1093 -0.5339 C 0 0 0 0 0 0 | |
| 29101 -4.5721 1.0512 2.1817 N 0 0 0 0 0 0 | |
| 29102 -6.5664 -3.0969 2.0254 N 0 0 0 0 0 0 | |
| 29103 0.6102 1.3129 1.0629 C 0 0 0 0 0 0 | |
| 29104 5.9816 2.7421 -0.1920 O 0 0 0 0 0 0 | |
| 29105 7.0216 2.6644 0.7818 C 0 0 0 0 0 0 | |
| 29106 1.4218 2.1508 -1.4702 O 0 0 0 0 0 0 | |
| 29107 1.7753 2.5205 -2.8018 C 0 0 0 0 0 0 | |
| 29108 2.5938 1.2042 3.0065 O 0 0 0 0 0 0 | |
| 29109 3.5684 1.0074 4.0288 C 0 0 0 0 0 0 | |
| 29110 -2.0076 -3.9558 0.9241 H 0 0 0 0 0 0 | |
| 29111 0.0748 -2.7118 0.6215 H 0 0 0 0 0 0 | |
| 29112 -1.9817 0.9337 1.5739 H 0 0 0 0 0 0 | |
| 29113 1.2456 -0.6640 0.6497 H 0 0 0 0 0 0 | |
| 29114 5.1119 1.9156 2.2705 H 0 0 0 0 0 0 | |
| 29115 4.0731 2.7757 -1.7809 H 0 0 0 0 0 0 | |
| 29116 -3.8368 1.5585 2.6629 H 0 0 0 0 0 0 | |
| 29117 -5.5136 1.3375 2.4342 H 0 0 0 0 0 0 | |
| 29118 -6.5271 -4.0945 1.8777 H 0 0 0 0 0 0 | |
| 29119 -7.4372 -2.6482 2.2687 H 0 0 0 0 0 0 | |
| 29120 0.3532 1.6100 2.0872 H 0 0 0 0 0 0 | |
| 29121 -0.0717 1.8728 0.4117 H 0 0 0 0 0 0 | |
| 29122 7.9536 2.9726 0.2985 H 0 0 0 0 0 0 | |
| 29123 7.1529 1.6367 1.1359 H 0 0 0 0 0 0 | |
| 29124 6.8333 3.3516 1.6130 H 0 0 0 0 0 0 | |
| 29125 0.8671 2.4766 -3.4103 H 0 0 0 0 0 0 | |
| 29126 2.4969 1.8159 -3.2284 H 0 0 0 0 0 0 | |
| 29127 2.1508 3.5484 -2.8372 H 0 0 0 0 0 0 | |
| 29128 3.0493 0.6253 4.9131 H 0 0 0 0 0 0 | |
| 29129 4.0430 1.9545 4.3045 H 0 0 0 0 0 0 | |
| 29130 4.3103 0.2602 3.7286 H 0 0 0 0 0 0 | |
| 29131 1 2 2 0 0 0 | |
| 29132 1 6 1 0 0 0 | |
| 29133 2 3 1 0 0 0 | |
| 29134 2 19 1 0 0 0 | |
| 29135 3 4 2 0 0 0 | |
| 29136 4 5 1 0 0 0 | |
| 29137 4 7 1 0 0 0 | |
| 29138 5 6 2 0 0 0 | |
| 29139 5 10 1 0 0 0 | |
| 29140 6 18 1 0 0 0 | |
| 29141 7 8 2 0 0 0 | |
| 29142 7 27 1 0 0 0 | |
| 29143 8 9 1 0 0 0 | |
| 29144 8 28 1 0 0 0 | |
| 29145 9 10 2 0 0 0 | |
| 29146 9 11 1 0 0 0 | |
| 29147 10 29 1 0 0 0 | |
| 29148 11 20 1 0 0 0 | |
| 29149 11 30 1 0 0 0 | |
| 29150 12 13 2 0 0 0 | |
| 29151 12 17 1 0 0 0 | |
| 29152 12 20 1 0 0 0 | |
| 29153 13 14 1 0 0 0 | |
| 29154 13 25 1 0 0 0 | |
| 29155 14 15 2 0 0 0 | |
| 29156 14 31 1 0 0 0 | |
| 29157 15 16 1 0 0 0 | |
| 29158 15 21 1 0 0 0 | |
| 29159 16 17 2 0 0 0 | |
| 29160 16 32 1 0 0 0 | |
| 29161 17 23 1 0 0 0 | |
| 29162 18 33 1 0 0 0 | |
| 29163 18 34 1 0 0 0 | |
| 29164 19 35 1 0 0 0 | |
| 29165 19 36 1 0 0 0 | |
| 29166 20 37 1 0 0 0 | |
| 29167 20 38 1 0 0 0 | |
| 29168 21 22 1 0 0 0 | |
| 29169 22 39 1 0 0 0 | |
| 29170 22 40 1 0 0 0 | |
| 29171 22 41 1 0 0 0 | |
| 29172 23 24 1 0 0 0 | |
| 29173 24 42 1 0 0 0 | |
| 29174 24 43 1 0 0 0 | |
| 29175 24 44 1 0 0 0 | |
| 29176 25 26 1 0 0 0 | |
| 29177 26 45 1 0 0 0 | |
| 29178 26 46 1 0 0 0 | |
| 29179 26 47 1 0 0 0 | |
| 29180 M END | |
| 29181 > <Name> | |
| 29182 15-9 | |
| 29183 | |
| 29184 > <Family> | |
| 29185 G.1 | |
| 29186 | |
| 29187 > <PC_uM> | |
| 29188 116.000000 | |
| 29189 | |
| 29190 > <TG_uM> | |
| 29191 0.950000 | |
| 29192 | |
| 29193 > <RL_uM> | |
| 29194 22.700000 | |
| 29195 | |
| 29196 > <set> | |
| 29197 0 | |
| 29198 | |
| 29199 $$$$ | |
| 29200 15-10 | |
| 29201 Cerius2 12180216033D 1 1.00000 | |
| 29202 Structure written by MMmdl. | |
| 29203 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 29204 -4.9162 -0.8123 0.5610 N 0 0 0 0 0 0 | |
| 29205 -4.8110 -2.1364 0.4565 C 0 0 0 0 0 0 | |
| 29206 -3.6727 -2.7879 0.2194 N 0 0 0 0 0 0 | |
| 29207 -2.5593 -2.0600 0.0653 C 0 0 0 0 0 0 | |
| 29208 -2.5476 -0.6675 0.1535 C 0 0 0 0 0 0 | |
| 29209 -3.7919 -0.0898 0.4309 C 0 0 0 0 0 0 | |
| 29210 -1.3621 -2.7074 -0.1979 C 0 0 0 0 0 0 | |
| 29211 -0.1649 -2.0020 -0.3796 C 0 0 0 0 0 0 | |
| 29212 -0.1259 -0.6098 -0.3059 C 0 0 0 0 0 0 | |
| 29213 -1.3299 0.0449 -0.0386 C 0 0 0 0 0 0 | |
| 29214 1.0733 0.0387 -0.4963 N 0 0 0 0 0 0 | |
| 29215 2.7112 1.8343 -0.6748 C 0 0 0 0 0 0 | |
| 29216 3.6986 1.7368 0.3482 C 0 0 0 0 0 0 | |
| 29217 5.0371 2.0971 0.0413 C 0 0 0 0 0 0 | |
| 29218 5.3685 2.5273 -1.2517 C 0 0 0 0 0 0 | |
| 29219 4.4015 2.6032 -2.2496 C 0 0 0 0 0 0 | |
| 29220 3.0852 2.2570 -1.9649 C 0 0 0 0 0 0 | |
| 29221 -3.9630 1.2807 0.5255 N 0 0 0 0 0 0 | |
| 29222 -5.9433 -2.8767 0.6014 N 0 0 0 0 0 0 | |
| 29223 1.2536 1.4796 -0.4402 C 0 0 0 0 0 0 | |
| 29224 6.0320 2.0206 1.0303 C 0 0 0 0 0 0 | |
| 29225 5.7307 1.5886 2.3206 C 0 0 0 0 0 0 | |
| 29226 4.4294 1.2243 2.6375 C 0 0 0 0 0 0 | |
| 29227 3.4283 1.2962 1.6651 C 0 0 0 0 0 0 | |
| 29228 -1.3464 -3.7938 -0.2689 H 0 0 0 0 0 0 | |
| 29229 0.7440 -2.5664 -0.5846 H 0 0 0 0 0 0 | |
| 29230 -1.3516 1.1305 0.0211 H 0 0 0 0 0 0 | |
| 29231 1.9054 -0.5161 -0.6900 H 0 0 0 0 0 0 | |
| 29232 6.3938 2.8046 -1.4962 H 0 0 0 0 0 0 | |
| 29233 4.6753 2.9325 -3.2503 H 0 0 0 0 0 0 | |
| 29234 2.3413 2.3192 -2.7592 H 0 0 0 0 0 0 | |
| 29235 -3.2460 1.8240 0.9951 H 0 0 0 0 0 0 | |
| 29236 -4.9133 1.5805 0.7238 H 0 0 0 0 0 0 | |
| 29237 -5.8969 -3.8822 0.5279 H 0 0 0 0 0 0 | |
| 29238 -6.8227 -2.4154 0.7819 H 0 0 0 0 0 0 | |
| 29239 0.9254 1.8864 0.5235 H 0 0 0 0 0 0 | |
| 29240 0.6324 1.9622 -1.2055 H 0 0 0 0 0 0 | |
| 29241 7.0608 2.2979 0.8006 H 0 0 0 0 0 0 | |
| 29242 6.5137 1.5340 3.0745 H 0 0 0 0 0 0 | |
| 29243 4.1875 0.8805 3.6417 H 0 0 0 0 0 0 | |
| 29244 2.4240 0.9906 1.9555 H 0 0 0 0 0 0 | |
| 29245 1 2 2 0 0 0 | |
| 29246 1 6 1 0 0 0 | |
| 29247 2 3 1 0 0 0 | |
| 29248 2 19 1 0 0 0 | |
| 29249 3 4 2 0 0 0 | |
| 29250 4 5 1 0 0 0 | |
| 29251 4 7 1 0 0 0 | |
| 29252 5 6 2 0 0 0 | |
| 29253 5 10 1 0 0 0 | |
| 29254 6 18 1 0 0 0 | |
| 29255 7 8 2 0 0 0 | |
| 29256 7 25 1 0 0 0 | |
| 29257 8 9 1 0 0 0 | |
| 29258 8 26 1 0 0 0 | |
| 29259 9 10 2 0 0 0 | |
| 29260 9 11 1 0 0 0 | |
| 29261 10 27 1 0 0 0 | |
| 29262 11 20 1 0 0 0 | |
| 29263 11 28 1 0 0 0 | |
| 29264 12 13 2 0 0 0 | |
| 29265 12 17 1 0 0 0 | |
| 29266 12 20 1 0 0 0 | |
| 29267 13 14 1 0 0 0 | |
| 29268 13 24 1 0 0 0 | |
| 29269 14 15 2 0 0 0 | |
| 29270 14 21 1 0 0 0 | |
| 29271 15 16 1 0 0 0 | |
| 29272 15 29 1 0 0 0 | |
| 29273 16 17 2 0 0 0 | |
| 29274 16 30 1 0 0 0 | |
| 29275 17 31 1 0 0 0 | |
| 29276 18 32 1 0 0 0 | |
| 29277 18 33 1 0 0 0 | |
| 29278 19 34 1 0 0 0 | |
| 29279 19 35 1 0 0 0 | |
| 29280 20 36 1 0 0 0 | |
| 29281 20 37 1 0 0 0 | |
| 29282 21 22 2 0 0 0 | |
| 29283 21 38 1 0 0 0 | |
| 29284 22 23 1 0 0 0 | |
| 29285 22 39 1 0 0 0 | |
| 29286 23 24 2 0 0 0 | |
| 29287 23 40 1 0 0 0 | |
| 29288 24 41 1 0 0 0 | |
| 29289 M END | |
| 29290 > <Name> | |
| 29291 15-10 | |
| 29292 | |
| 29293 > <Family> | |
| 29294 G.1 | |
| 29295 | |
| 29296 > <PC_uM> | |
| 29297 0.720000 | |
| 29298 | |
| 29299 > <TG_uM> | |
| 29300 0.099000 | |
| 29301 | |
| 29302 > <RL_uM> | |
| 29303 0.190000 | |
| 29304 | |
| 29305 > <set> | |
| 29306 0 | |
| 29307 | |
| 29308 $$$$ | |
| 29309 10-1a | |
| 29310 Cerius2 12180216033D 1 1.00000 | |
| 29311 Structure written by MMmdl. | |
| 29312 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 29313 -3.9443 -1.0128 -1.2435 N 0 0 0 0 0 0 | |
| 29314 -3.8520 -2.3274 -1.0468 C 0 0 0 0 0 0 | |
| 29315 -2.7045 -2.9987 -0.9487 N 0 0 0 0 0 0 | |
| 29316 -1.5653 -2.3065 -1.0669 C 0 0 0 0 0 0 | |
| 29317 -1.5391 -0.9242 -1.2747 C 0 0 0 0 0 0 | |
| 29318 -2.7993 -0.3184 -1.3358 C 0 0 0 0 0 0 | |
| 29319 -0.3555 -2.9847 -0.9862 C 0 0 0 0 0 0 | |
| 29320 0.8746 -2.3272 -1.1132 C 0 0 0 0 0 0 | |
| 29321 0.9143 -0.9495 -1.3299 C 0 0 0 0 0 0 | |
| 29322 -0.2948 -0.2498 -1.4103 C 0 0 0 0 0 0 | |
| 29323 2.2428 -0.2871 -1.4682 C 0 0 0 0 0 0 | |
| 29324 3.6287 2.4352 -0.4611 C 0 0 0 0 0 0 | |
| 29325 2.8508 3.4843 0.0498 C 0 0 0 0 0 0 | |
| 29326 3.1514 4.0493 1.2904 C 0 0 0 0 0 0 | |
| 29327 4.2282 3.5690 2.0336 C 0 0 0 0 0 0 | |
| 29328 5.0038 2.5221 1.5384 C 0 0 0 0 0 0 | |
| 29329 4.7048 1.9555 0.2980 C 0 0 0 0 0 0 | |
| 29330 -2.9528 1.0379 -1.5652 N 0 0 0 0 0 0 | |
| 29331 -5.0084 -3.0362 -0.9401 N 0 0 0 0 0 0 | |
| 29332 2.0882 1.0430 -1.6670 O 0 0 0 0 0 0 | |
| 29333 3.3061 -0.8876 -1.4068 O 0 0 0 0 0 0 | |
| 29334 3.2920 1.8161 -1.7938 C 0 0 0 0 0 0 | |
| 29335 -0.3594 -4.0617 -0.8226 H 0 0 0 0 0 0 | |
| 29336 1.7930 -2.9076 -1.0436 H 0 0 0 0 0 0 | |
| 29337 -0.2905 0.8237 -1.5851 H 0 0 0 0 0 0 | |
| 29338 2.0029 3.8660 -0.5184 H 0 0 0 0 0 0 | |
| 29339 2.5430 4.8646 1.6783 H 0 0 0 0 0 0 | |
| 29340 4.4620 4.0096 3.0012 H 0 0 0 0 0 0 | |
| 29341 5.8428 2.1442 2.1205 H 0 0 0 0 0 0 | |
| 29342 5.3173 1.1336 -0.0719 H 0 0 0 0 0 0 | |
| 29343 -2.3125 1.6801 -1.1099 H 0 0 0 0 0 0 | |
| 29344 -3.9161 1.3596 -1.5968 H 0 0 0 0 0 0 | |
| 29345 -4.9721 -4.0341 -0.7936 H 0 0 0 0 0 0 | |
| 29346 -5.8952 -2.5599 -1.0128 H 0 0 0 0 0 0 | |
| 29347 4.1245 1.2245 -2.1933 H 0 0 0 0 0 0 | |
| 29348 3.0999 2.6085 -2.5264 H 0 0 0 0 0 0 | |
| 29349 1 2 2 0 0 0 | |
| 29350 1 6 1 0 0 0 | |
| 29351 2 3 1 0 0 0 | |
| 29352 2 19 1 0 0 0 | |
| 29353 3 4 2 0 0 0 | |
| 29354 4 5 1 0 0 0 | |
| 29355 4 7 1 0 0 0 | |
| 29356 5 6 2 0 0 0 | |
| 29357 5 10 1 0 0 0 | |
| 29358 6 18 1 0 0 0 | |
| 29359 7 8 2 0 0 0 | |
| 29360 7 23 1 0 0 0 | |
| 29361 8 9 1 0 0 0 | |
| 29362 8 24 1 0 0 0 | |
| 29363 9 10 2 0 0 0 | |
| 29364 9 11 1 0 0 0 | |
| 29365 10 25 1 0 0 0 | |
| 29366 11 20 1 0 0 0 | |
| 29367 11 21 2 0 0 0 | |
| 29368 12 13 2 0 0 0 | |
| 29369 12 17 1 0 0 0 | |
| 29370 12 22 1 0 0 0 | |
| 29371 13 14 1 0 0 0 | |
| 29372 13 26 1 0 0 0 | |
| 29373 14 15 2 0 0 0 | |
| 29374 14 27 1 0 0 0 | |
| 29375 15 16 1 0 0 0 | |
| 29376 15 28 1 0 0 0 | |
| 29377 16 17 2 0 0 0 | |
| 29378 16 29 1 0 0 0 | |
| 29379 17 30 1 0 0 0 | |
| 29380 18 31 1 0 0 0 | |
| 29381 18 32 1 0 0 0 | |
| 29382 19 33 1 0 0 0 | |
| 29383 19 34 1 0 0 0 | |
| 29384 20 22 1 0 0 0 | |
| 29385 22 35 1 0 0 0 | |
| 29386 22 36 1 0 0 0 | |
| 29387 M END | |
| 29388 > <Name> | |
| 29389 10-1a | |
| 29390 | |
| 29391 > <Family> | |
| 29392 G.1 | |
| 29393 | |
| 29394 > <PC_uM> | |
| 29395 2.500000 | |
| 29396 | |
| 29397 > <TG_uM> | |
| 29398 0.360000 | |
| 29399 | |
| 29400 > <RL_uM> | |
| 29401 0.420000 | |
| 29402 | |
| 29403 > <set> | |
| 29404 1 | |
| 29405 | |
| 29406 $$$$ | |
| 29407 10-2a | |
| 29408 Cerius2 12180216033D 1 1.00000 | |
| 29409 Structure written by MMmdl. | |
| 29410 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 29411 -4.5176 -0.1611 1.4137 N 0 0 0 0 0 0 | |
| 29412 -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 | |
| 29413 -3.4679 -2.2689 1.2504 N 0 0 0 0 0 0 | |
| 29414 -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 | |
| 29415 -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 | |
| 29416 -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 | |
| 29417 -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 | |
| 29418 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 | |
| 29419 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 | |
| 29420 -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 | |
| 29421 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 | |
| 29422 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 | |
| 29423 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 | |
| 29424 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 | |
| 29425 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 | |
| 29426 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 | |
| 29427 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 | |
| 29428 -3.3787 1.7559 1.9811 N 0 0 0 0 0 0 | |
| 29429 -5.7213 -2.0391 0.8282 N 0 0 0 0 0 0 | |
| 29430 2.1454 0.4627 1.3602 O 0 0 0 0 0 0 | |
| 29431 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 | |
| 29432 4.0070 1.1014 2.5348 O 0 0 0 0 0 0 | |
| 29433 -1.2549 -3.5805 1.4334 H 0 0 0 0 0 0 | |
| 29434 0.9524 -2.6738 2.0037 H 0 0 0 0 0 0 | |
| 29435 -0.7718 1.2469 2.3731 H 0 0 0 0 0 0 | |
| 29436 2.2625 -0.8437 2.9768 H 0 0 0 0 0 0 | |
| 29437 1.4995 0.7301 3.3233 H 0 0 0 0 0 0 | |
| 29438 2.1093 0.9836 -0.9884 H 0 0 0 0 0 0 | |
| 29439 2.9922 1.8849 -3.1019 H 0 0 0 0 0 0 | |
| 29440 5.2238 2.9685 -3.1700 H 0 0 0 0 0 0 | |
| 29441 6.5815 3.1486 -1.0995 H 0 0 0 0 0 0 | |
| 29442 5.7197 2.2523 1.0343 H 0 0 0 0 0 0 | |
| 29443 -2.8112 2.1405 2.7294 H 0 0 0 0 0 0 | |
| 29444 -4.2960 2.1822 1.8873 H 0 0 0 0 0 0 | |
| 29445 -5.7668 -3.0296 0.6397 H 0 0 0 0 0 0 | |
| 29446 -6.5486 -1.4650 0.7595 H 0 0 0 0 0 0 | |
| 29447 1 2 2 0 0 0 | |
| 29448 1 6 1 0 0 0 | |
| 29449 2 3 1 0 0 0 | |
| 29450 2 19 1 0 0 0 | |
| 29451 3 4 2 0 0 0 | |
| 29452 4 5 1 0 0 0 | |
| 29453 4 7 1 0 0 0 | |
| 29454 5 6 2 0 0 0 | |
| 29455 5 10 1 0 0 0 | |
| 29456 6 18 1 0 0 0 | |
| 29457 7 8 2 0 0 0 | |
| 29458 7 23 1 0 0 0 | |
| 29459 8 9 1 0 0 0 | |
| 29460 8 24 1 0 0 0 | |
| 29461 9 10 2 0 0 0 | |
| 29462 9 11 1 0 0 0 | |
| 29463 10 25 1 0 0 0 | |
| 29464 11 20 1 0 0 0 | |
| 29465 11 26 1 0 0 0 | |
| 29466 11 27 1 0 0 0 | |
| 29467 12 13 2 0 0 0 | |
| 29468 12 17 1 0 0 0 | |
| 29469 12 21 1 0 0 0 | |
| 29470 13 14 1 0 0 0 | |
| 29471 13 28 1 0 0 0 | |
| 29472 14 15 2 0 0 0 | |
| 29473 14 29 1 0 0 0 | |
| 29474 15 16 1 0 0 0 | |
| 29475 15 30 1 0 0 0 | |
| 29476 16 17 2 0 0 0 | |
| 29477 16 31 1 0 0 0 | |
| 29478 17 32 1 0 0 0 | |
| 29479 18 33 1 0 0 0 | |
| 29480 18 34 1 0 0 0 | |
| 29481 19 35 1 0 0 0 | |
| 29482 19 36 1 0 0 0 | |
| 29483 20 21 1 0 0 0 | |
| 29484 21 22 2 0 0 0 | |
| 29485 M END | |
| 29486 > <Name> | |
| 29487 10-2a | |
| 29488 | |
| 29489 > <Family> | |
| 29490 G.1 | |
| 29491 | |
| 29492 > <PC_uM> | |
| 29493 0.600000 | |
| 29494 | |
| 29495 > <TG_uM> | |
| 29496 0.099000 | |
| 29497 | |
| 29498 > <RL_uM> | |
| 29499 0.390000 | |
| 29500 | |
| 29501 > <set> | |
| 29502 0 | |
| 29503 | |
| 29504 $$$$ | |
| 29505 10-3a | |
| 29506 Cerius2 12180216033D 1 1.00000 | |
| 29507 Structure written by MMmdl. | |
| 29508 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 29509 -5.1348 -1.1688 1.8431 N 0 0 0 0 0 0 | |
| 29510 -5.1254 -2.4616 1.5196 C 0 0 0 0 0 0 | |
| 29511 -4.0485 -3.2455 1.5662 N 0 0 0 0 0 0 | |
| 29512 -2.8935 -2.6951 1.9602 C 0 0 0 0 0 0 | |
| 29513 -2.7843 -1.3519 2.3296 C 0 0 0 0 0 0 | |
| 29514 -3.9800 -0.6272 2.2623 C 0 0 0 0 0 0 | |
| 29515 -1.7513 -3.4854 1.9999 C 0 0 0 0 0 0 | |
| 29516 -0.5092 -2.9782 2.3983 C 0 0 0 0 0 0 | |
| 29517 -0.3852 -1.6422 2.7775 C 0 0 0 0 0 0 | |
| 29518 -1.5249 -0.8302 2.7295 C 0 0 0 0 0 0 | |
| 29519 0.9467 -1.0754 3.1964 C 0 0 0 0 0 0 | |
| 29520 3.1842 0.9060 1.0817 C 0 0 0 0 0 0 | |
| 29521 2.3603 1.1030 -0.0395 C 0 0 0 0 0 0 | |
| 29522 2.8411 1.7914 -1.1548 C 0 0 0 0 0 0 | |
| 29523 4.1515 2.3000 -1.1264 C 0 0 0 0 0 0 | |
| 29524 4.9974 2.0886 -0.0238 C 0 0 0 0 0 0 | |
| 29525 4.5008 1.3974 1.0823 C 0 0 0 0 0 0 | |
| 29526 -4.0402 0.7228 2.5629 N 0 0 0 0 0 0 | |
| 29527 -6.2961 -3.0231 1.1116 N 0 0 0 0 0 0 | |
| 29528 1.4851 -0.3610 2.0777 O 0 0 0 0 0 0 | |
| 29529 2.7062 0.1823 2.2959 C 0 0 0 0 0 0 | |
| 29530 3.3472 0.0963 3.3335 O 0 0 0 0 0 0 | |
| 29531 2.1297 2.0241 -2.3040 O 0 0 0 0 0 0 | |
| 29532 0.8103 1.4880 -2.3785 C 0 0 0 0 0 0 | |
| 29533 4.6434 2.9612 -2.2324 O 0 0 0 0 0 0 | |
| 29534 4.3584 4.3609 -2.1254 C 0 0 0 0 0 0 | |
| 29535 6.2666 2.5965 -0.1320 O 0 0 0 0 0 0 | |
| 29536 7.1688 2.3360 0.9414 C 0 0 0 0 0 0 | |
| 29537 -1.8209 -4.5328 1.7091 H 0 0 0 0 0 0 | |
| 29538 0.3554 -3.6410 2.4070 H 0 0 0 0 0 0 | |
| 29539 -1.4371 0.2208 3.0026 H 0 0 0 0 0 0 | |
| 29540 1.6290 -1.8812 3.4936 H 0 0 0 0 0 0 | |
| 29541 0.8104 -0.3970 4.0475 H 0 0 0 0 0 0 | |
| 29542 1.3465 0.7155 -0.0242 H 0 0 0 0 0 0 | |
| 29543 5.1183 1.2245 1.9597 H 0 0 0 0 0 0 | |
| 29544 -3.4982 1.0661 3.3491 H 0 0 0 0 0 0 | |
| 29545 -4.9615 1.1410 2.4728 H 0 0 0 0 0 0 | |
| 29546 -6.3217 -4.0010 0.8624 H 0 0 0 0 0 0 | |
| 29547 -7.1308 -2.4586 1.0600 H 0 0 0 0 0 0 | |
| 29548 0.4024 1.7451 -3.3607 H 0 0 0 0 0 0 | |
| 29549 0.1614 1.9369 -1.6197 H 0 0 0 0 0 0 | |
| 29550 0.8234 0.3962 -2.2976 H 0 0 0 0 0 0 | |
| 29551 4.7792 4.8549 -3.0063 H 0 0 0 0 0 0 | |
| 29552 4.8270 4.7959 -1.2358 H 0 0 0 0 0 0 | |
| 29553 3.2792 4.5465 -2.1155 H 0 0 0 0 0 0 | |
| 29554 8.1348 2.7770 0.6780 H 0 0 0 0 0 0 | |
| 29555 7.3188 1.2600 1.0777 H 0 0 0 0 0 0 | |
| 29556 6.8256 2.8112 1.8659 H 0 0 0 0 0 0 | |
| 29557 1 2 2 0 0 0 | |
| 29558 1 6 1 0 0 0 | |
| 29559 2 3 1 0 0 0 | |
| 29560 2 19 1 0 0 0 | |
| 29561 3 4 2 0 0 0 | |
| 29562 4 5 1 0 0 0 | |
| 29563 4 7 1 0 0 0 | |
| 29564 5 6 2 0 0 0 | |
| 29565 5 10 1 0 0 0 | |
| 29566 6 18 1 0 0 0 | |
| 29567 7 8 2 0 0 0 | |
| 29568 7 29 1 0 0 0 | |
| 29569 8 9 1 0 0 0 | |
| 29570 8 30 1 0 0 0 | |
| 29571 9 10 2 0 0 0 | |
| 29572 9 11 1 0 0 0 | |
| 29573 10 31 1 0 0 0 | |
| 29574 11 20 1 0 0 0 | |
| 29575 11 32 1 0 0 0 | |
| 29576 11 33 1 0 0 0 | |
| 29577 12 13 2 0 0 0 | |
| 29578 12 17 1 0 0 0 | |
| 29579 12 21 1 0 0 0 | |
| 29580 13 14 1 0 0 0 | |
| 29581 13 34 1 0 0 0 | |
| 29582 14 15 2 0 0 0 | |
| 29583 14 23 1 0 0 0 | |
| 29584 15 16 1 0 0 0 | |
| 29585 15 25 1 0 0 0 | |
| 29586 16 17 2 0 0 0 | |
| 29587 16 27 1 0 0 0 | |
| 29588 17 35 1 0 0 0 | |
| 29589 18 36 1 0 0 0 | |
| 29590 18 37 1 0 0 0 | |
| 29591 19 38 1 0 0 0 | |
| 29592 19 39 1 0 0 0 | |
| 29593 20 21 1 0 0 0 | |
| 29594 21 22 2 0 0 0 | |
| 29595 23 24 1 0 0 0 | |
| 29596 24 40 1 0 0 0 | |
| 29597 24 41 1 0 0 0 | |
| 29598 24 42 1 0 0 0 | |
| 29599 25 26 1 0 0 0 | |
| 29600 26 43 1 0 0 0 | |
| 29601 26 44 1 0 0 0 | |
| 29602 26 45 1 0 0 0 | |
| 29603 27 28 1 0 0 0 | |
| 29604 28 46 1 0 0 0 | |
| 29605 28 47 1 0 0 0 | |
| 29606 28 48 1 0 0 0 | |
| 29607 M END | |
| 29608 > <Name> | |
| 29609 10-3a | |
| 29610 | |
| 29611 > <Family> | |
| 29612 G.1 | |
| 29613 | |
| 29614 > <PC_uM> | |
| 29615 0.560000 | |
| 29616 | |
| 29617 > <TG_uM> | |
| 29618 0.050000 | |
| 29619 | |
| 29620 > <RL_uM> | |
| 29621 0.026000 | |
| 29622 | |
| 29623 > <set> | |
| 29624 2 | |
| 29625 | |
| 29626 $$$$ | |
| 29627 10-4a | |
| 29628 Cerius2 12180216033D 1 1.00000 | |
| 29629 Structure written by MMmdl. | |
| 29630 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 29631 -5.0088 -0.3901 1.6857 N 0 0 0 0 0 0 | |
| 29632 -5.2090 -1.6768 1.4015 C 0 0 0 0 0 0 | |
| 29633 -4.2607 -2.6138 1.4218 N 0 0 0 0 0 0 | |
| 29634 -3.0154 -2.2337 1.7357 C 0 0 0 0 0 0 | |
| 29635 -2.6885 -0.9122 2.0496 C 0 0 0 0 0 0 | |
| 29636 -3.7650 -0.0183 2.0262 C 0 0 0 0 0 0 | |
| 29637 -2.0010 -3.1839 1.7433 C 0 0 0 0 0 0 | |
| 29638 -0.6732 -2.8525 2.0383 C 0 0 0 0 0 0 | |
| 29639 -0.3290 -1.5355 2.3402 C 0 0 0 0 0 0 | |
| 29640 -1.3439 -0.5705 2.3495 C 0 0 0 0 0 0 | |
| 29641 1.1020 -1.1479 2.6132 C 0 0 0 0 0 0 | |
| 29642 3.0990 0.7892 0.2569 C 0 0 0 0 0 0 | |
| 29643 2.4420 0.6603 -0.9807 C 0 0 0 0 0 0 | |
| 29644 2.7345 1.5833 -1.9870 C 0 0 0 0 0 0 | |
| 29645 3.6701 2.6010 -1.7648 C 0 0 0 0 0 0 | |
| 29646 4.3355 2.7149 -0.5428 C 0 0 0 0 0 0 | |
| 29647 4.0500 1.8031 0.4700 C 0 0 0 0 0 0 | |
| 29648 -3.6055 1.3317 2.2883 N 0 0 0 0 0 0 | |
| 29649 -6.4694 -2.0618 1.0634 N 0 0 0 0 0 0 | |
| 29650 1.5050 -0.2664 1.5575 O 0 0 0 0 0 0 | |
| 29651 2.8390 -0.1321 1.3874 C 0 0 0 0 0 0 | |
| 29652 3.7145 -0.6193 2.0864 O 0 0 0 0 0 0 | |
| 29653 5.2279 3.7479 -0.4701 O 0 0 0 0 0 0 | |
| 29654 5.9453 3.8966 0.7547 C 0 0 0 0 0 0 | |
| 29655 1.5837 -0.3962 -1.1326 O 0 0 0 0 0 0 | |
| 29656 0.7809 -0.4305 -2.3107 C 0 0 0 0 0 0 | |
| 29657 -2.2413 -4.2189 1.5033 H 0 0 0 0 0 0 | |
| 29658 0.0844 -3.6351 2.0166 H 0 0 0 0 0 0 | |
| 29659 -1.0857 0.4645 2.5720 H 0 0 0 0 0 0 | |
| 29660 1.7414 -2.0379 2.6478 H 0 0 0 0 0 0 | |
| 29661 1.1692 -0.6221 3.5724 H 0 0 0 0 0 0 | |
| 29662 2.2650 1.5382 -2.9662 H 0 0 0 0 0 0 | |
| 29663 3.8832 3.3079 -2.5665 H 0 0 0 0 0 0 | |
| 29664 4.5412 1.8589 1.4376 H 0 0 0 0 0 0 | |
| 29665 -2.9745 1.6046 3.0346 H 0 0 0 0 0 0 | |
| 29666 -4.4572 1.8825 2.2341 H 0 0 0 0 0 0 | |
| 29667 -6.6531 -3.0269 0.8323 H 0 0 0 0 0 0 | |
| 29668 -7.2089 -1.3756 1.0297 H 0 0 0 0 0 0 | |
| 29669 6.6208 4.7503 0.6429 H 0 0 0 0 0 0 | |
| 29670 6.5558 3.0118 0.9628 H 0 0 0 0 0 0 | |
| 29671 5.2641 4.1143 1.5839 H 0 0 0 0 0 0 | |
| 29672 0.0954 -1.2789 -2.2203 H 0 0 0 0 0 0 | |
| 29673 1.3984 -0.5944 -3.1996 H 0 0 0 0 0 0 | |
| 29674 0.1773 0.4781 -2.4061 H 0 0 0 0 0 0 | |
| 29675 1 2 2 0 0 0 | |
| 29676 1 6 1 0 0 0 | |
| 29677 2 3 1 0 0 0 | |
| 29678 2 19 1 0 0 0 | |
| 29679 3 4 2 0 0 0 | |
| 29680 4 5 1 0 0 0 | |
| 29681 4 7 1 0 0 0 | |
| 29682 5 6 2 0 0 0 | |
| 29683 5 10 1 0 0 0 | |
| 29684 6 18 1 0 0 0 | |
| 29685 7 8 2 0 0 0 | |
| 29686 7 27 1 0 0 0 | |
| 29687 8 9 1 0 0 0 | |
| 29688 8 28 1 0 0 0 | |
| 29689 9 10 2 0 0 0 | |
| 29690 9 11 1 0 0 0 | |
| 29691 10 29 1 0 0 0 | |
| 29692 11 20 1 0 0 0 | |
| 29693 11 30 1 0 0 0 | |
| 29694 11 31 1 0 0 0 | |
| 29695 12 13 2 0 0 0 | |
| 29696 12 17 1 0 0 0 | |
| 29697 12 21 1 0 0 0 | |
| 29698 13 14 1 0 0 0 | |
| 29699 13 25 1 0 0 0 | |
| 29700 14 15 2 0 0 0 | |
| 29701 14 32 1 0 0 0 | |
| 29702 15 16 1 0 0 0 | |
| 29703 15 33 1 0 0 0 | |
| 29704 16 17 2 0 0 0 | |
| 29705 16 23 1 0 0 0 | |
| 29706 17 34 1 0 0 0 | |
| 29707 18 35 1 0 0 0 | |
| 29708 18 36 1 0 0 0 | |
| 29709 19 37 1 0 0 0 | |
| 29710 19 38 1 0 0 0 | |
| 29711 20 21 1 0 0 0 | |
| 29712 21 22 2 0 0 0 | |
| 29713 23 24 1 0 0 0 | |
| 29714 24 39 1 0 0 0 | |
| 29715 24 40 1 0 0 0 | |
| 29716 24 41 1 0 0 0 | |
| 29717 25 26 1 0 0 0 | |
| 29718 26 42 1 0 0 0 | |
| 29719 26 43 1 0 0 0 | |
| 29720 26 44 1 0 0 0 | |
| 29721 M END | |
| 29722 > <Name> | |
| 29723 10-4a | |
| 29724 | |
| 29725 > <Family> | |
| 29726 G.1 | |
| 29727 | |
| 29728 > <PC_uM> | |
| 29729 2.400000 | |
| 29730 | |
| 29731 > <TG_uM> | |
| 29732 0.220000 | |
| 29733 | |
| 29734 > <RL_uM> | |
| 29735 0.420000 | |
| 29736 | |
| 29737 > <set> | |
| 29738 1 | |
| 29739 | |
| 29740 $$$$ | |
| 29741 10-5a | |
| 29742 Cerius2 12180216033D 1 1.00000 | |
| 29743 Structure written by MMmdl. | |
| 29744 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 29745 -4.6147 0.0111 2.7438 N 0 0 0 0 0 0 | |
| 29746 -4.8212 -1.2816 2.4951 C 0 0 0 0 0 0 | |
| 29747 -3.8719 -2.2173 2.5168 N 0 0 0 0 0 0 | |
| 29748 -2.6207 -1.8301 2.7954 C 0 0 0 0 0 0 | |
| 29749 -2.2856 -0.5026 3.0730 C 0 0 0 0 0 0 | |
| 29750 -3.3634 0.3908 3.0488 C 0 0 0 0 0 0 | |
| 29751 -1.6078 -2.7812 2.8014 C 0 0 0 0 0 0 | |
| 29752 -0.2748 -2.4467 3.0663 C 0 0 0 0 0 0 | |
| 29753 0.0776 -1.1256 3.3393 C 0 0 0 0 0 0 | |
| 29754 -0.9340 -0.1568 3.3415 C 0 0 0 0 0 0 | |
| 29755 1.5139 -0.7413 3.5910 C 0 0 0 0 0 0 | |
| 29756 3.5955 1.0687 1.1945 C 0 0 0 0 0 0 | |
| 29757 2.9291 0.9649 -0.0345 C 0 0 0 0 0 0 | |
| 29758 3.3445 1.7664 -1.1134 C 0 0 0 0 0 0 | |
| 29759 4.3642 2.7240 -0.9594 C 0 0 0 0 0 0 | |
| 29760 5.0077 2.8288 0.2743 C 0 0 0 0 0 0 | |
| 29761 4.6362 1.9979 1.3380 C 0 0 0 0 0 0 | |
| 29762 -3.1988 1.7472 3.2702 N 0 0 0 0 0 0 | |
| 29763 -6.0879 -1.6761 2.1941 N 0 0 0 0 0 0 | |
| 29764 1.9408 0.0627 2.4844 O 0 0 0 0 0 0 | |
| 29765 3.2776 0.2241 2.3717 C 0 0 0 0 0 0 | |
| 29766 4.1211 -0.1964 3.1501 O 0 0 0 0 0 0 | |
| 29767 1.9574 0.0099 -0.2138 O 0 0 0 0 0 0 | |
| 29768 0.6569 0.6057 -0.3096 C 0 0 0 0 0 0 | |
| 29769 2.7204 1.6438 -2.3355 O 0 0 0 0 0 0 | |
| 29770 3.3936 0.6599 -3.1297 C 0 0 0 0 0 0 | |
| 29771 4.6545 3.4823 -2.0640 O 0 0 0 0 0 0 | |
| 29772 5.6989 4.4456 -1.9371 C 0 0 0 0 0 0 | |
| 29773 -1.8538 -3.8199 2.5855 H 0 0 0 0 0 0 | |
| 29774 0.4800 -3.2320 3.0483 H 0 0 0 0 0 0 | |
| 29775 -0.6700 0.8811 3.5392 H 0 0 0 0 0 0 | |
| 29776 2.1384 -1.6384 3.6832 H 0 0 0 0 0 0 | |
| 29777 1.5871 -0.1604 4.5178 H 0 0 0 0 0 0 | |
| 29778 5.8103 3.5410 0.4479 H 0 0 0 0 0 0 | |
| 29779 5.1640 2.0901 2.2870 H 0 0 0 0 0 0 | |
| 29780 -2.5495 2.0415 3.9926 H 0 0 0 0 0 0 | |
| 29781 -4.0525 2.2956 3.2229 H 0 0 0 0 0 0 | |
| 29782 -6.2737 -2.6457 1.9849 H 0 0 0 0 0 0 | |
| 29783 -6.8290 -0.9922 2.1552 H 0 0 0 0 0 0 | |
| 29784 -0.0808 -0.1669 -0.0719 H 0 0 0 0 0 0 | |
| 29785 0.4657 0.9499 -1.3300 H 0 0 0 0 0 0 | |
| 29786 0.5264 1.4296 0.4015 H 0 0 0 0 0 0 | |
| 29787 2.8753 0.5975 -4.0911 H 0 0 0 0 0 0 | |
| 29788 3.3514 -0.3268 -2.6565 H 0 0 0 0 0 0 | |
| 29789 4.4332 0.9467 -3.3215 H 0 0 0 0 0 0 | |
| 29790 5.8038 4.9516 -2.9017 H 0 0 0 0 0 0 | |
| 29791 6.6544 3.9619 -1.7094 H 0 0 0 0 0 0 | |
| 29792 5.4464 5.2030 -1.1879 H 0 0 0 0 0 0 | |
| 29793 1 2 2 0 0 0 | |
| 29794 1 6 1 0 0 0 | |
| 29795 2 3 1 0 0 0 | |
| 29796 2 19 1 0 0 0 | |
| 29797 3 4 2 0 0 0 | |
| 29798 4 5 1 0 0 0 | |
| 29799 4 7 1 0 0 0 | |
| 29800 5 6 2 0 0 0 | |
| 29801 5 10 1 0 0 0 | |
| 29802 6 18 1 0 0 0 | |
| 29803 7 8 2 0 0 0 | |
| 29804 7 29 1 0 0 0 | |
| 29805 8 9 1 0 0 0 | |
| 29806 8 30 1 0 0 0 | |
| 29807 9 10 2 0 0 0 | |
| 29808 9 11 1 0 0 0 | |
| 29809 10 31 1 0 0 0 | |
| 29810 11 20 1 0 0 0 | |
| 29811 11 32 1 0 0 0 | |
| 29812 11 33 1 0 0 0 | |
| 29813 12 13 2 0 0 0 | |
| 29814 12 17 1 0 0 0 | |
| 29815 12 21 1 0 0 0 | |
| 29816 13 14 1 0 0 0 | |
| 29817 13 23 1 0 0 0 | |
| 29818 14 15 2 0 0 0 | |
| 29819 14 25 1 0 0 0 | |
| 29820 15 16 1 0 0 0 | |
| 29821 15 27 1 0 0 0 | |
| 29822 16 17 2 0 0 0 | |
| 29823 16 34 1 0 0 0 | |
| 29824 17 35 1 0 0 0 | |
| 29825 18 36 1 0 0 0 | |
| 29826 18 37 1 0 0 0 | |
| 29827 19 38 1 0 0 0 | |
| 29828 19 39 1 0 0 0 | |
| 29829 20 21 1 0 0 0 | |
| 29830 21 22 2 0 0 0 | |
| 29831 23 24 1 0 0 0 | |
| 29832 24 40 1 0 0 0 | |
| 29833 24 41 1 0 0 0 | |
| 29834 24 42 1 0 0 0 | |
| 29835 25 26 1 0 0 0 | |
| 29836 26 43 1 0 0 0 | |
| 29837 26 44 1 0 0 0 | |
| 29838 26 45 1 0 0 0 | |
| 29839 27 28 1 0 0 0 | |
| 29840 28 46 1 0 0 0 | |
| 29841 28 47 1 0 0 0 | |
| 29842 28 48 1 0 0 0 | |
| 29843 M END | |
| 29844 > <Name> | |
| 29845 10-5a | |
| 29846 | |
| 29847 > <Family> | |
| 29848 G.1 | |
| 29849 | |
| 29850 > <PC_uM> | |
| 29851 1.400000 | |
| 29852 | |
| 29853 > <TG_uM> | |
| 29854 0.140000 | |
| 29855 | |
| 29856 > <RL_uM> | |
| 29857 0.500000 | |
| 29858 | |
| 29859 > <set> | |
| 29860 0 | |
| 29861 | |
| 29862 $$$$ | |
| 29863 10-6a | |
| 29864 Cerius2 12180216033D 1 1.00000 | |
| 29865 Structure written by MMmdl. | |
| 29866 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 29867 -5.2992 -1.1708 -1.2901 N 0 0 0 0 0 0 | |
| 29868 -5.2555 -2.4886 -1.0959 C 0 0 0 0 0 0 | |
| 29869 -4.1607 -3.2375 -1.2294 N 0 0 0 0 0 0 | |
| 29870 -3.0277 -2.6256 -1.5967 C 0 0 0 0 0 0 | |
| 29871 -2.9548 -1.2499 -1.8295 C 0 0 0 0 0 0 | |
| 29872 -4.1554 -0.5575 -1.6330 C 0 0 0 0 0 0 | |
| 29873 -1.8751 -3.3847 -1.7605 C 0 0 0 0 0 0 | |
| 29874 -0.6584 -2.8149 -2.1545 C 0 0 0 0 0 0 | |
| 29875 -0.5712 -1.4453 -2.4001 C 0 0 0 0 0 0 | |
| 29876 -1.7246 -0.6677 -2.2360 C 0 0 0 0 0 0 | |
| 29877 0.7273 -0.8135 -2.8333 C 0 0 0 0 0 0 | |
| 29878 2.6492 1.6650 -0.9463 C 0 0 0 0 0 0 | |
| 29879 1.7516 1.9446 0.0928 C 0 0 0 0 0 0 | |
| 29880 2.1028 2.8307 1.1137 C 0 0 0 0 0 0 | |
| 29881 3.3606 3.4347 1.0928 C 0 0 0 0 0 0 | |
| 29882 4.2672 3.1646 0.0599 C 0 0 0 0 0 0 | |
| 29883 3.9093 2.2817 -0.9593 C 0 0 0 0 0 0 | |
| 29884 -4.2615 0.8062 -1.8462 N 0 0 0 0 0 0 | |
| 29885 -6.4087 -3.1155 -0.7375 N 0 0 0 0 0 0 | |
| 29886 1.1348 0.1042 -1.8106 O 0 0 0 0 0 0 | |
| 29887 2.3085 0.7326 -2.0575 C 0 0 0 0 0 0 | |
| 29888 3.0106 0.5648 -3.0448 O 0 0 0 0 0 0 | |
| 29889 1.1369 3.0201 2.0642 O 0 0 0 0 0 0 | |
| 29890 1.4381 3.9375 3.1150 C 0 0 0 0 0 0 | |
| 29891 5.4619 3.8253 0.1649 O 0 0 0 0 0 0 | |
| 29892 6.4242 3.5897 -0.8623 C 0 0 0 0 0 0 | |
| 29893 -1.9165 -4.4581 -1.5802 H 0 0 0 0 0 0 | |
| 29894 0.2135 -3.4581 -2.2686 H 0 0 0 0 0 0 | |
| 29895 -1.6711 0.4031 -2.4292 H 0 0 0 0 0 0 | |
| 29896 0.5751 -0.2818 -3.7805 H 0 0 0 0 0 0 | |
| 29897 1.5010 -1.5781 -2.9717 H 0 0 0 0 0 0 | |
| 29898 0.7676 1.4803 0.1172 H 0 0 0 0 0 0 | |
| 29899 3.6685 4.1271 1.8721 H 0 0 0 0 0 0 | |
| 29900 4.5930 2.0547 -1.7728 H 0 0 0 0 0 0 | |
| 29901 -3.4932 1.4002 -1.5518 H 0 0 0 0 0 0 | |
| 29902 -5.1839 1.1964 -1.6762 H 0 0 0 0 0 0 | |
| 29903 -6.4104 -4.1135 -0.5869 H 0 0 0 0 0 0 | |
| 29904 -7.2571 -2.5791 -0.6321 H 0 0 0 0 0 0 | |
| 29905 0.5677 3.9825 3.7766 H 0 0 0 0 0 0 | |
| 29906 1.6105 4.9445 2.7210 H 0 0 0 0 0 0 | |
| 29907 2.2909 3.5899 3.7073 H 0 0 0 0 0 0 | |
| 29908 7.3111 4.1870 -0.6301 H 0 0 0 0 0 0 | |
| 29909 6.0465 3.9162 -1.8367 H 0 0 0 0 0 0 | |
| 29910 6.7262 2.5375 -0.8840 H 0 0 0 0 0 0 | |
| 29911 1 2 2 0 0 0 | |
| 29912 1 6 1 0 0 0 | |
| 29913 2 3 1 0 0 0 | |
| 29914 2 19 1 0 0 0 | |
| 29915 3 4 2 0 0 0 | |
| 29916 4 5 1 0 0 0 | |
| 29917 4 7 1 0 0 0 | |
| 29918 5 6 2 0 0 0 | |
| 29919 5 10 1 0 0 0 | |
| 29920 6 18 1 0 0 0 | |
| 29921 7 8 2 0 0 0 | |
| 29922 7 27 1 0 0 0 | |
| 29923 8 9 1 0 0 0 | |
| 29924 8 28 1 0 0 0 | |
| 29925 9 10 2 0 0 0 | |
| 29926 9 11 1 0 0 0 | |
| 29927 10 29 1 0 0 0 | |
| 29928 11 20 1 0 0 0 | |
| 29929 11 30 1 0 0 0 | |
| 29930 11 31 1 0 0 0 | |
| 29931 12 13 2 0 0 0 | |
| 29932 12 17 1 0 0 0 | |
| 29933 12 21 1 0 0 0 | |
| 29934 13 14 1 0 0 0 | |
| 29935 13 32 1 0 0 0 | |
| 29936 14 15 2 0 0 0 | |
| 29937 14 23 1 0 0 0 | |
| 29938 15 16 1 0 0 0 | |
| 29939 15 33 1 0 0 0 | |
| 29940 16 17 2 0 0 0 | |
| 29941 16 25 1 0 0 0 | |
| 29942 17 34 1 0 0 0 | |
| 29943 18 35 1 0 0 0 | |
| 29944 18 36 1 0 0 0 | |
| 29945 19 37 1 0 0 0 | |
| 29946 19 38 1 0 0 0 | |
| 29947 20 21 1 0 0 0 | |
| 29948 21 22 2 0 0 0 | |
| 29949 23 24 1 0 0 0 | |
| 29950 24 39 1 0 0 0 | |
| 29951 24 40 1 0 0 0 | |
| 29952 24 41 1 0 0 0 | |
| 29953 25 26 1 0 0 0 | |
| 29954 26 42 1 0 0 0 | |
| 29955 26 43 1 0 0 0 | |
| 29956 26 44 1 0 0 0 | |
| 29957 M END | |
| 29958 > <Name> | |
| 29959 10-6a | |
| 29960 | |
| 29961 > <Family> | |
| 29962 G.1 | |
| 29963 | |
| 29964 > <PC_uM> | |
| 29965 0.460000 | |
| 29966 | |
| 29967 > <TG_uM> | |
| 29968 0.150000 | |
| 29969 | |
| 29970 > <RL_uM> | |
| 29971 0.350000 | |
| 29972 | |
| 29973 > <set> | |
| 29974 1 | |
| 29975 | |
| 29976 $$$$ | |
| 29977 16-9a | |
| 29978 Cerius2 12180216033D 1 1.00000 | |
| 29979 Structure written by MMmdl. | |
| 29980 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 29981 -5.7401 -2.1080 1.0164 N 0 0 0 0 0 0 | |
| 29982 -5.5477 -3.4139 0.8813 C 0 0 0 0 0 0 | |
| 29983 -4.3513 -3.9916 0.8662 N 0 0 0 0 0 0 | |
| 29984 -3.2719 -3.2115 0.9944 C 0 0 0 0 0 0 | |
| 29985 -3.3267 -1.8195 1.1438 C 0 0 0 0 0 0 | |
| 29986 -4.6521 -1.3254 1.1445 C 0 0 0 0 0 0 | |
| 29987 -2.0422 -3.8484 0.9711 C 0 0 0 0 0 0 | |
| 29988 -0.8421 -3.1510 1.0963 C 0 0 0 0 0 0 | |
| 29989 -0.8426 -1.7641 1.2590 C 0 0 0 0 0 0 | |
| 29990 -2.0850 -1.0984 1.2707 C 0 0 0 0 0 0 | |
| 29991 0.4888 -1.0544 1.3758 C 0 0 0 0 0 0 | |
| 29992 0.9046 -0.5795 0.0584 N 0 0 0 0 0 0 | |
| 29993 2.1888 -0.0299 -0.0422 C 0 0 0 0 0 0 | |
| 29994 2.3057 1.3703 -0.0418 C 0 0 0 0 0 0 | |
| 29995 3.5577 1.9855 -0.0700 C 0 0 0 0 0 0 | |
| 29996 4.7202 1.2163 -0.1319 C 0 0 0 0 0 0 | |
| 29997 4.6314 -0.1798 -0.0812 C 0 0 0 0 0 0 | |
| 29998 3.3704 -0.8039 -0.0605 C 0 0 0 0 0 0 | |
| 29999 -4.9509 0.0267 1.2875 N 0 0 0 0 0 0 | |
| 30000 -6.6405 -4.2128 0.7504 N 0 0 0 0 0 0 | |
| 30001 -2.0798 0.6377 1.4290 Cl 0 0 0 0 0 0 | |
| 30002 5.7786 -0.9374 -0.1378 O 0 0 0 0 0 0 | |
| 30003 6.3759 -1.0295 1.1609 C 0 0 0 0 0 0 | |
| 30004 5.9452 1.8338 -0.1855 O 0 0 0 0 0 0 | |
| 30005 6.3330 2.0276 -1.5501 C 0 0 0 0 0 0 | |
| 30006 3.6145 3.3548 -0.1103 O 0 0 0 0 0 0 | |
| 30007 3.7460 3.8764 1.2170 C 0 0 0 0 0 0 | |
| 30008 3.2783 -2.7114 -0.1567 Br 0 0 0 0 0 0 | |
| 30009 -2.0046 -4.9307 0.8487 H 0 0 0 0 0 0 | |
| 30010 0.0956 -3.7046 1.0622 H 0 0 0 0 0 0 | |
| 30011 1.2253 -1.7449 1.8037 H 0 0 0 0 0 0 | |
| 30012 0.4274 -0.2226 2.0874 H 0 0 0 0 0 0 | |
| 30013 0.1767 -0.0491 -0.4215 H 0 0 0 0 0 0 | |
| 30014 1.4111 1.9897 -0.0124 H 0 0 0 0 0 0 | |
| 30015 -4.6434 0.4140 2.1789 H 0 0 0 0 0 0 | |
| 30016 -4.5589 0.6052 0.5453 H 0 0 0 0 0 0 | |
| 30017 -6.5227 -5.2097 0.6463 H 0 0 0 0 0 0 | |
| 30018 -7.5631 -3.8036 0.7584 H 0 0 0 0 0 0 | |
| 30019 7.1882 -1.7599 1.1017 H 0 0 0 0 0 0 | |
| 30020 5.6575 -1.3803 1.9102 H 0 0 0 0 0 0 | |
| 30021 6.8052 -0.0700 1.4662 H 0 0 0 0 0 0 | |
| 30022 7.3095 2.5207 -1.5517 H 0 0 0 0 0 0 | |
| 30023 5.6238 2.6763 -2.0755 H 0 0 0 0 0 0 | |
| 30024 6.4348 1.0706 -2.0733 H 0 0 0 0 0 0 | |
| 30025 3.7737 4.9677 1.1449 H 0 0 0 0 0 0 | |
| 30026 4.6786 3.5427 1.6844 H 0 0 0 0 0 0 | |
| 30027 2.8866 3.5977 1.8368 H 0 0 0 0 0 0 | |
| 30028 1 2 2 0 0 0 | |
| 30029 1 6 1 0 0 0 | |
| 30030 2 3 1 0 0 0 | |
| 30031 2 20 1 0 0 0 | |
| 30032 3 4 2 0 0 0 | |
| 30033 4 5 1 0 0 0 | |
| 30034 4 7 1 0 0 0 | |
| 30035 5 6 2 0 0 0 | |
| 30036 5 10 1 0 0 0 | |
| 30037 6 19 1 0 0 0 | |
| 30038 7 8 2 0 0 0 | |
| 30039 7 29 1 0 0 0 | |
| 30040 8 9 1 0 0 0 | |
| 30041 8 30 1 0 0 0 | |
| 30042 9 10 2 0 0 0 | |
| 30043 9 11 1 0 0 0 | |
| 30044 10 21 1 0 0 0 | |
| 30045 11 12 1 0 0 0 | |
| 30046 11 31 1 0 0 0 | |
| 30047 11 32 1 0 0 0 | |
| 30048 12 13 1 0 0 0 | |
| 30049 12 33 1 0 0 0 | |
| 30050 13 14 2 0 0 0 | |
| 30051 13 18 1 0 0 0 | |
| 30052 14 15 1 0 0 0 | |
| 30053 14 34 1 0 0 0 | |
| 30054 15 16 2 0 0 0 | |
| 30055 15 26 1 0 0 0 | |
| 30056 16 17 1 0 0 0 | |
| 30057 16 24 1 0 0 0 | |
| 30058 17 18 2 0 0 0 | |
| 30059 17 22 1 0 0 0 | |
| 30060 18 28 1 0 0 0 | |
| 30061 19 35 1 0 0 0 | |
| 30062 19 36 1 0 0 0 | |
| 30063 20 37 1 0 0 0 | |
| 30064 20 38 1 0 0 0 | |
| 30065 22 23 1 0 0 0 | |
| 30066 23 39 1 0 0 0 | |
| 30067 23 40 1 0 0 0 | |
| 30068 23 41 1 0 0 0 | |
| 30069 24 25 1 0 0 0 | |
| 30070 25 42 1 0 0 0 | |
| 30071 25 43 1 0 0 0 | |
| 30072 25 44 1 0 0 0 | |
| 30073 26 27 1 0 0 0 | |
| 30074 27 45 1 0 0 0 | |
| 30075 27 46 1 0 0 0 | |
| 30076 27 47 1 0 0 0 | |
| 30077 M END | |
| 30078 > <Name> | |
| 30079 16-9a | |
| 30080 | |
| 30081 > <Family> | |
| 30082 G.1 | |
| 30083 | |
| 30084 > <PC_uM> | |
| 30085 0.028000 | |
| 30086 | |
| 30087 > <TG_uM> | |
| 30088 0.007800 | |
| 30089 | |
| 30090 > <RL_uM> | |
| 30091 0.009800 | |
| 30092 | |
| 30093 > <set> | |
| 30094 2 | |
| 30095 | |
| 30096 $$$$ | |
| 30097 16-11 | |
| 30098 Cerius2 12180216033D 1 1.00000 | |
| 30099 Structure written by MMmdl. | |
| 30100 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 30101 -5.6574 -1.9752 1.1075 N 0 0 0 0 0 0 | |
| 30102 -5.5550 -3.2725 0.8206 C 0 0 0 0 0 0 | |
| 30103 -4.4033 -3.9332 0.7018 N 0 0 0 0 0 0 | |
| 30104 -3.2681 -3.2436 0.8726 C 0 0 0 0 0 0 | |
| 30105 -3.2528 -1.8797 1.1774 C 0 0 0 0 0 0 | |
| 30106 -4.5177 -1.2931 1.3029 C 0 0 0 0 0 0 | |
| 30107 -2.0531 -3.9037 0.7357 C 0 0 0 0 0 0 | |
| 30108 -0.8284 -3.2443 0.8899 C 0 0 0 0 0 0 | |
| 30109 -0.7950 -1.8832 1.1963 C 0 0 0 0 0 0 | |
| 30110 -2.0125 -1.2040 1.3296 C 0 0 0 0 0 0 | |
| 30111 0.5206 -1.1545 1.3395 C 0 0 0 0 0 0 | |
| 30112 0.9700 -0.7144 0.0222 N 0 0 0 0 0 0 | |
| 30113 2.2361 -0.1235 -0.0583 C 0 0 0 0 0 0 | |
| 30114 2.3026 1.2779 -0.1357 C 0 0 0 0 0 0 | |
| 30115 3.5314 1.9390 -0.1501 C 0 0 0 0 0 0 | |
| 30116 4.7227 1.2134 -0.1212 C 0 0 0 0 0 0 | |
| 30117 4.6826 -0.1799 0.0076 C 0 0 0 0 0 0 | |
| 30118 3.4453 -0.8505 0.0152 C 0 0 0 0 0 0 | |
| 30119 -4.6804 0.0546 1.5742 N 0 0 0 0 0 0 | |
| 30120 -6.7062 -3.9739 0.6348 N 0 0 0 0 0 0 | |
| 30121 5.8583 -0.8943 0.0387 O 0 0 0 0 0 0 | |
| 30122 6.4056 -0.8897 1.3624 C 0 0 0 0 0 0 | |
| 30123 5.9263 1.8720 -0.1650 O 0 0 0 0 0 0 | |
| 30124 6.3534 2.0152 -1.5242 C 0 0 0 0 0 0 | |
| 30125 3.5369 3.3050 -0.2677 O 0 0 0 0 0 0 | |
| 30126 3.6244 3.9064 1.0292 C 0 0 0 0 0 0 | |
| 30127 3.4293 -2.7628 0.0227 Br 0 0 0 0 0 0 | |
| 30128 -2.0494 -4.9659 0.4949 H 0 0 0 0 0 0 | |
| 30129 0.0978 -3.8029 0.7615 H 0 0 0 0 0 0 | |
| 30130 -2.0018 -0.1368 1.5473 H 0 0 0 0 0 0 | |
| 30131 1.2456 -1.8160 1.8266 H 0 0 0 0 0 0 | |
| 30132 0.3940 -0.2888 2.0020 H 0 0 0 0 0 0 | |
| 30133 0.2383 -0.2439 -0.5118 H 0 0 0 0 0 0 | |
| 30134 1.3857 1.8631 -0.1784 H 0 0 0 0 0 0 | |
| 30135 -4.0528 0.4903 2.2420 H 0 0 0 0 0 0 | |
| 30136 -5.6452 0.3662 1.6376 H 0 0 0 0 0 0 | |
| 30137 -6.6628 -4.9581 0.4161 H 0 0 0 0 0 0 | |
| 30138 -7.5961 -3.5050 0.7168 H 0 0 0 0 0 0 | |
| 30139 7.2464 -1.5894 1.3765 H 0 0 0 0 0 0 | |
| 30140 5.6710 -1.2263 2.1026 H 0 0 0 0 0 0 | |
| 30141 6.7859 0.1016 1.6283 H 0 0 0 0 0 0 | |
| 30142 7.3160 2.5351 -1.5176 H 0 0 0 0 0 0 | |
| 30143 5.6448 2.6197 -2.1006 H 0 0 0 0 0 0 | |
| 30144 6.4976 1.0391 -1.9998 H 0 0 0 0 0 0 | |
| 30145 3.6006 4.9919 0.8953 H 0 0 0 0 0 0 | |
| 30146 4.5652 3.6457 1.5256 H 0 0 0 0 0 0 | |
| 30147 2.7707 3.6215 1.6541 H 0 0 0 0 0 0 | |
| 30148 1 2 2 0 0 0 | |
| 30149 1 6 1 0 0 0 | |
| 30150 2 3 1 0 0 0 | |
| 30151 2 20 1 0 0 0 | |
| 30152 3 4 2 0 0 0 | |
| 30153 4 5 1 0 0 0 | |
| 30154 4 7 1 0 0 0 | |
| 30155 5 6 2 0 0 0 | |
| 30156 5 10 1 0 0 0 | |
| 30157 6 19 1 0 0 0 | |
| 30158 7 8 2 0 0 0 | |
| 30159 7 28 1 0 0 0 | |
| 30160 8 9 1 0 0 0 | |
| 30161 8 29 1 0 0 0 | |
| 30162 9 10 2 0 0 0 | |
| 30163 9 11 1 0 0 0 | |
| 30164 10 30 1 0 0 0 | |
| 30165 11 12 1 0 0 0 | |
| 30166 11 31 1 0 0 0 | |
| 30167 11 32 1 0 0 0 | |
| 30168 12 13 1 0 0 0 | |
| 30169 12 33 1 0 0 0 | |
| 30170 13 14 2 0 0 0 | |
| 30171 13 18 1 0 0 0 | |
| 30172 14 15 1 0 0 0 | |
| 30173 14 34 1 0 0 0 | |
| 30174 15 16 2 0 0 0 | |
| 30175 15 25 1 0 0 0 | |
| 30176 16 17 1 0 0 0 | |
| 30177 16 23 1 0 0 0 | |
| 30178 17 18 2 0 0 0 | |
| 30179 17 21 1 0 0 0 | |
| 30180 18 27 1 0 0 0 | |
| 30181 19 35 1 0 0 0 | |
| 30182 19 36 1 0 0 0 | |
| 30183 20 37 1 0 0 0 | |
| 30184 20 38 1 0 0 0 | |
| 30185 21 22 1 0 0 0 | |
| 30186 22 39 1 0 0 0 | |
| 30187 22 40 1 0 0 0 | |
| 30188 22 41 1 0 0 0 | |
| 30189 23 24 1 0 0 0 | |
| 30190 24 42 1 0 0 0 | |
| 30191 24 43 1 0 0 0 | |
| 30192 24 44 1 0 0 0 | |
| 30193 25 26 1 0 0 0 | |
| 30194 26 45 1 0 0 0 | |
| 30195 26 46 1 0 0 0 | |
| 30196 26 47 1 0 0 0 | |
| 30197 M END | |
| 30198 > <Name> | |
| 30199 16-11 | |
| 30200 | |
| 30201 > <Family> | |
| 30202 G.1 | |
| 30203 | |
| 30204 > <PC_uM> | |
| 30205 0.550000 | |
| 30206 | |
| 30207 > <TG_uM> | |
| 30208 0.039000 | |
| 30209 | |
| 30210 > <RL_uM> | |
| 30211 0.330000 | |
| 30212 | |
| 30213 > <set> | |
| 30214 0 | |
| 30215 | |
| 30216 $$$$ | |
| 30217 15-11 | |
| 30218 Cerius2 12180216033D 1 1.00000 | |
| 30219 Structure written by MMmdl. | |
| 30220 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 30221 -5.0124 0.2993 -3.3773 N 0 0 0 0 0 0 | |
| 30222 -4.9178 -1.0280 -3.4427 C 0 0 0 0 0 0 | |
| 30223 -3.7875 -1.7135 -3.2758 N 0 0 0 0 0 0 | |
| 30224 -2.6686 -1.0181 -3.0325 C 0 0 0 0 0 0 | |
| 30225 -2.6450 0.3704 -2.9383 C 0 0 0 0 0 0 | |
| 30226 -3.8908 0.9869 -3.1085 C 0 0 0 0 0 0 | |
| 30227 -1.4736 -1.6970 -2.8693 C 0 0 0 0 0 0 | |
| 30228 -0.2638 -1.0273 -2.6217 C 0 0 0 0 0 0 | |
| 30229 -0.1914 0.3669 -2.5266 C 0 0 0 0 0 0 | |
| 30230 -1.4111 1.0426 -2.6910 C 0 0 0 0 0 0 | |
| 30231 0.9985 1.0369 -2.2791 N 0 0 0 0 0 0 | |
| 30232 2.7029 -0.3269 -1.0160 C 0 0 0 0 0 0 | |
| 30233 2.0465 -0.0574 0.2009 C 0 0 0 0 0 0 | |
| 30234 2.4250 -0.6821 1.3924 C 0 0 0 0 0 0 | |
| 30235 3.4848 -1.5825 1.3772 C 0 0 0 0 0 0 | |
| 30236 4.1638 -1.8519 0.1832 C 0 0 0 0 0 0 | |
| 30237 3.7867 -1.2282 -1.0105 C 0 0 0 0 0 0 | |
| 30238 -4.0427 2.3624 -3.0776 N 0 0 0 0 0 0 | |
| 30239 -6.0527 -1.7339 -3.6974 N 0 0 0 0 0 0 | |
| 30240 1.6870 -0.3271 2.4876 O 0 0 0 0 0 0 | |
| 30241 2.0288 -0.9529 3.7238 C 0 0 0 0 0 0 | |
| 30242 2.3127 0.3636 -2.3147 C 0 0 0 0 0 0 | |
| 30243 4.4074 -1.4243 -2.2173 O 0 0 0 0 0 0 | |
| 30244 5.5160 -2.3216 -2.2481 C 0 0 0 0 0 0 | |
| 30245 1.0207 2.4879 -2.0701 C 0 0 0 0 0 0 | |
| 30246 -1.4649 -2.7842 -2.9338 H 0 0 0 0 0 0 | |
| 30247 0.6192 -1.6504 -2.4966 H 0 0 0 0 0 0 | |
| 30248 -1.4373 2.1290 -2.6443 H 0 0 0 0 0 0 | |
| 30249 1.2177 0.6481 0.2278 H 0 0 0 0 0 0 | |
| 30250 3.8185 -2.0950 2.2759 H 0 0 0 0 0 0 | |
| 30251 4.9897 -2.5576 0.2267 H 0 0 0 0 0 0 | |
| 30252 -3.5187 2.8891 -2.3864 H 0 0 0 0 0 0 | |
| 30253 -4.9935 2.6901 -3.2221 H 0 0 0 0 0 0 | |
| 30254 -6.0148 -2.7410 -3.7500 H 0 0 0 0 0 0 | |
| 30255 -6.9277 -1.2465 -3.8220 H 0 0 0 0 0 0 | |
| 30256 1.3476 -0.5698 4.4897 H 0 0 0 0 0 0 | |
| 30257 3.0494 -0.6959 4.0258 H 0 0 0 0 0 0 | |
| 30258 1.8915 -2.0378 3.6670 H 0 0 0 0 0 0 | |
| 30259 3.0957 1.1000 -2.5398 H 0 0 0 0 0 0 | |
| 30260 2.3332 -0.3470 -3.1505 H 0 0 0 0 0 0 | |
| 30261 5.8902 -2.3510 -3.2759 H 0 0 0 0 0 0 | |
| 30262 5.2078 -3.3364 -1.9760 H 0 0 0 0 0 0 | |
| 30263 6.3291 -1.9650 -1.6074 H 0 0 0 0 0 0 | |
| 30264 2.0107 2.8352 -1.7539 H 0 0 0 0 0 0 | |
| 30265 0.3223 2.7807 -1.2785 H 0 0 0 0 0 0 | |
| 30266 0.7677 3.0146 -2.9964 H 0 0 0 0 0 0 | |
| 30267 1 2 2 0 0 0 | |
| 30268 1 6 1 0 0 0 | |
| 30269 2 3 1 0 0 0 | |
| 30270 2 19 1 0 0 0 | |
| 30271 3 4 2 0 0 0 | |
| 30272 4 5 1 0 0 0 | |
| 30273 4 7 1 0 0 0 | |
| 30274 5 6 2 0 0 0 | |
| 30275 5 10 1 0 0 0 | |
| 30276 6 18 1 0 0 0 | |
| 30277 7 8 2 0 0 0 | |
| 30278 7 26 1 0 0 0 | |
| 30279 8 9 1 0 0 0 | |
| 30280 8 27 1 0 0 0 | |
| 30281 9 10 2 0 0 0 | |
| 30282 9 11 1 0 0 0 | |
| 30283 10 28 1 0 0 0 | |
| 30284 11 22 1 0 0 0 | |
| 30285 11 25 1 0 0 0 | |
| 30286 12 13 2 0 0 0 | |
| 30287 12 17 1 0 0 0 | |
| 30288 12 22 1 0 0 0 | |
| 30289 13 14 1 0 0 0 | |
| 30290 13 29 1 0 0 0 | |
| 30291 14 15 2 0 0 0 | |
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| 30294 15 30 1 0 0 0 | |
| 30295 16 17 2 0 0 0 | |
| 30296 16 31 1 0 0 0 | |
| 30297 17 23 1 0 0 0 | |
| 30298 18 32 1 0 0 0 | |
| 30299 18 33 1 0 0 0 | |
| 30300 19 34 1 0 0 0 | |
| 30301 19 35 1 0 0 0 | |
| 30302 20 21 1 0 0 0 | |
| 30303 21 36 1 0 0 0 | |
| 30304 21 37 1 0 0 0 | |
| 30305 21 38 1 0 0 0 | |
| 30306 22 39 1 0 0 0 | |
| 30307 22 40 1 0 0 0 | |
| 30308 23 24 1 0 0 0 | |
| 30309 24 41 1 0 0 0 | |
| 30310 24 42 1 0 0 0 | |
| 30311 24 43 1 0 0 0 | |
| 30312 25 44 1 0 0 0 | |
| 30313 25 45 1 0 0 0 | |
| 30314 25 46 1 0 0 0 | |
| 30315 M END | |
| 30316 > <Name> | |
| 30317 15-11 | |
| 30318 | |
| 30319 > <Family> | |
| 30320 G.1 | |
| 30321 | |
| 30322 > <PC_uM> | |
| 30323 0.087000 | |
| 30324 | |
| 30325 > <TG_uM> | |
| 30326 0.030000 | |
| 30327 | |
| 30328 > <RL_uM> | |
| 30329 0.026000 | |
| 30330 | |
| 30331 > <set> | |
| 30332 0 | |
| 30333 | |
| 30334 $$$$ | |
| 30335 15-12 | |
| 30336 Cerius2 12180216033D 1 1.00000 | |
| 30337 Structure written by MMmdl. | |
| 30338 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 30339 -3.2337 1.0095 1.6684 N 0 0 0 0 0 0 | |
| 30340 -3.5013 0.1960 2.6889 C 0 0 0 0 0 0 | |
| 30341 -2.5849 -0.2953 3.5221 N 0 0 0 0 0 0 | |
| 30342 -1.3062 0.0399 3.3075 C 0 0 0 0 0 0 | |
| 30343 -0.9044 0.8782 2.2717 C 0 0 0 0 0 0 | |
| 30344 -1.9516 1.3616 1.4771 C 0 0 0 0 0 0 | |
| 30345 -0.3283 -0.4677 4.1438 C 0 0 0 0 0 0 | |
| 30346 1.0324 -0.1666 3.9661 C 0 0 0 0 0 0 | |
| 30347 1.4849 0.6646 2.9337 C 0 0 0 0 0 0 | |
| 30348 0.4811 1.1737 2.0949 C 0 0 0 0 0 0 | |
| 30349 2.8306 0.9576 2.7597 N 0 0 0 0 0 0 | |
| 30350 3.3890 1.2659 0.3412 C 0 0 0 0 0 0 | |
| 30351 3.7705 -0.0706 0.1427 C 0 0 0 0 0 0 | |
| 30352 3.8613 -0.6154 -1.1410 C 0 0 0 0 0 0 | |
| 30353 3.5865 0.1911 -2.2448 C 0 0 0 0 0 0 | |
| 30354 3.2249 1.5326 -2.0738 C 0 0 0 0 0 0 | |
| 30355 3.1315 2.0653 -0.7864 C 0 0 0 0 0 0 | |
| 30356 -1.7313 2.1928 0.3926 N 0 0 0 0 0 0 | |
| 30357 -4.7980 -0.1597 2.8968 N 0 0 0 0 0 0 | |
| 30358 4.2319 -1.9319 -1.1799 O 0 0 0 0 0 0 | |
| 30359 4.2875 -2.5477 -2.4659 C 0 0 0 0 0 0 | |
| 30360 3.3225 1.8870 1.7255 C 0 0 0 0 0 0 | |
| 30361 2.9947 2.2125 -3.2403 O 0 0 0 0 0 0 | |
| 30362 2.6252 3.5853 -3.1245 C 0 0 0 0 0 0 | |
| 30363 3.8409 0.4098 3.6716 C 0 0 0 0 0 0 | |
| 30364 -0.6157 -1.1230 4.9648 H 0 0 0 0 0 0 | |
| 30365 1.7246 -0.6139 4.6765 H 0 0 0 0 0 0 | |
| 30366 0.7457 1.8162 1.2594 H 0 0 0 0 0 0 | |
| 30367 3.9961 -0.7030 0.9996 H 0 0 0 0 0 0 | |
| 30368 3.6515 -0.1946 -3.2588 H 0 0 0 0 0 0 | |
| 30369 2.8601 3.1068 -0.6292 H 0 0 0 0 0 0 | |
| 30370 -1.0337 2.9241 0.4802 H 0 0 0 0 0 0 | |
| 30371 -2.5703 2.4713 -0.1077 H 0 0 0 0 0 0 | |
| 30372 -5.0293 -0.7828 3.6561 H 0 0 0 0 0 0 | |
| 30373 -5.5174 0.1906 2.2815 H 0 0 0 0 0 0 | |
| 30374 4.5652 -3.5962 -2.3202 H 0 0 0 0 0 0 | |
| 30375 5.0563 -2.0820 -3.0911 H 0 0 0 0 0 0 | |
| 30376 3.3083 -2.5266 -2.9554 H 0 0 0 0 0 0 | |
| 30377 4.3331 2.2382 1.9718 H 0 0 0 0 0 0 | |
| 30378 2.7022 2.7917 1.7186 H 0 0 0 0 0 0 | |
| 30379 2.4774 3.9765 -4.1354 H 0 0 0 0 0 0 | |
| 30380 3.4237 4.1686 -2.6541 H 0 0 0 0 0 0 | |
| 30381 1.6800 3.6935 -2.5825 H 0 0 0 0 0 0 | |
| 30382 4.8572 0.6778 3.3635 H 0 0 0 0 0 0 | |
| 30383 3.8017 -0.6849 3.6882 H 0 0 0 0 0 0 | |
| 30384 3.6954 0.7972 4.6860 H 0 0 0 0 0 0 | |
| 30385 1 2 2 0 0 0 | |
| 30386 1 6 1 0 0 0 | |
| 30387 2 3 1 0 0 0 | |
| 30388 2 19 1 0 0 0 | |
| 30389 3 4 2 0 0 0 | |
| 30390 4 5 1 0 0 0 | |
| 30391 4 7 1 0 0 0 | |
| 30392 5 6 2 0 0 0 | |
| 30393 5 10 1 0 0 0 | |
| 30394 6 18 1 0 0 0 | |
| 30395 7 8 2 0 0 0 | |
| 30396 7 26 1 0 0 0 | |
| 30397 8 9 1 0 0 0 | |
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| 30399 9 10 2 0 0 0 | |
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| 30402 11 22 1 0 0 0 | |
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| 30404 12 13 2 0 0 0 | |
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| 30409 14 15 2 0 0 0 | |
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| 30418 19 34 1 0 0 0 | |
| 30419 19 35 1 0 0 0 | |
| 30420 20 21 1 0 0 0 | |
| 30421 21 36 1 0 0 0 | |
| 30422 21 37 1 0 0 0 | |
| 30423 21 38 1 0 0 0 | |
| 30424 22 39 1 0 0 0 | |
| 30425 22 40 1 0 0 0 | |
| 30426 23 24 1 0 0 0 | |
| 30427 24 41 1 0 0 0 | |
| 30428 24 42 1 0 0 0 | |
| 30429 24 43 1 0 0 0 | |
| 30430 25 44 1 0 0 0 | |
| 30431 25 45 1 0 0 0 | |
| 30432 25 46 1 0 0 0 | |
| 30433 M END | |
| 30434 > <Name> | |
| 30435 15-12 | |
| 30436 | |
| 30437 > <Family> | |
| 30438 G.1 | |
| 30439 | |
| 30440 > <PC_uM> | |
| 30441 0.023800 | |
| 30442 | |
| 30443 > <TG_uM> | |
| 30444 0.009300 | |
| 30445 | |
| 30446 > <RL_uM> | |
| 30447 0.008200 | |
| 30448 | |
| 30449 > <set> | |
| 30450 2 | |
| 30451 | |
| 30452 $$$$ | |
| 30453 15-13 | |
| 30454 Cerius2 12180216033D 1 1.00000 | |
| 30455 Structure written by MMmdl. | |
| 30456 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 30457 -4.9774 1.4174 -2.7881 N 0 0 0 0 0 0 | |
| 30458 -4.8691 0.1136 -3.0397 C 0 0 0 0 0 0 | |
| 30459 -3.7294 -0.5746 -2.9806 N 0 0 0 0 0 0 | |
| 30460 -2.6152 0.0944 -2.6556 C 0 0 0 0 0 0 | |
| 30461 -2.6053 1.4570 -2.3717 C 0 0 0 0 0 0 | |
| 30462 -3.8601 2.0748 -2.4382 C 0 0 0 0 0 0 | |
| 30463 -1.4107 -0.5847 -2.5998 C 0 0 0 0 0 0 | |
| 30464 -0.2054 0.0605 -2.2754 C 0 0 0 0 0 0 | |
| 30465 -0.1460 1.4295 -1.9913 C 0 0 0 0 0 0 | |
| 30466 -1.3756 2.1053 -2.0502 C 0 0 0 0 0 0 | |
| 30467 1.0400 2.0758 -1.6695 N 0 0 0 0 0 0 | |
| 30468 2.6354 0.5294 -0.4911 C 0 0 0 0 0 0 | |
| 30469 2.0747 0.8273 0.7618 C 0 0 0 0 0 0 | |
| 30470 2.3639 0.0453 1.8806 C 0 0 0 0 0 0 | |
| 30471 3.2298 -1.0412 1.7796 C 0 0 0 0 0 0 | |
| 30472 3.8149 -1.3378 0.5463 C 0 0 0 0 0 0 | |
| 30473 3.5305 -0.5572 -0.5857 C 0 0 0 0 0 0 | |
| 30474 -4.0268 3.4300 -2.2097 N 0 0 0 0 0 0 | |
| 30475 -5.9990 -0.5632 -3.3811 N 0 0 0 0 0 0 | |
| 30476 2.3526 1.3967 -1.7101 C 0 0 0 0 0 0 | |
| 30477 4.0786 -0.7686 -1.8264 O 0 0 0 0 0 0 | |
| 30478 4.9743 -1.8683 -1.9778 C 0 0 0 0 0 0 | |
| 30479 3.4261 -1.7235 2.9494 O 0 0 0 0 0 0 | |
| 30480 4.2964 -2.8530 2.9022 C 0 0 0 0 0 0 | |
| 30481 1.0600 3.5088 -1.3592 C 0 0 0 0 0 0 | |
| 30482 -1.3902 -1.6524 -2.8136 H 0 0 0 0 0 0 | |
| 30483 0.6855 -0.5632 -2.2530 H 0 0 0 0 0 0 | |
| 30484 -1.4145 3.1744 -1.8542 H 0 0 0 0 0 0 | |
| 30485 1.3982 1.6717 0.8802 H 0 0 0 0 0 0 | |
| 30486 1.9069 0.2935 2.8372 H 0 0 0 0 0 0 | |
| 30487 4.4980 -2.1755 0.4670 H 0 0 0 0 0 0 | |
| 30488 -3.4989 3.8595 -1.4569 H 0 0 0 0 0 0 | |
| 30489 -4.9830 3.7628 -2.2935 H 0 0 0 0 0 0 | |
| 30490 -5.9505 -1.5520 -3.5766 H 0 0 0 0 0 0 | |
| 30491 -6.8791 -0.0721 -3.4343 H 0 0 0 0 0 0 | |
| 30492 3.1608 2.1369 -1.7725 H 0 0 0 0 0 0 | |
| 30493 2.4206 0.8169 -2.6383 H 0 0 0 0 0 0 | |
| 30494 5.3004 -1.8890 -3.0221 H 0 0 0 0 0 0 | |
| 30495 4.4712 -2.8176 -1.7668 H 0 0 0 0 0 0 | |
| 30496 5.8643 -1.7392 -1.3534 H 0 0 0 0 0 0 | |
| 30497 4.3345 -3.2854 3.9066 H 0 0 0 0 0 0 | |
| 30498 5.3134 -2.5538 2.6283 H 0 0 0 0 0 0 | |
| 30499 3.9097 -3.6196 2.2228 H 0 0 0 0 0 0 | |
| 30500 2.0546 3.8430 -1.0441 H 0 0 0 0 0 0 | |
| 30501 0.3791 3.7404 -0.5328 H 0 0 0 0 0 0 | |
| 30502 0.7813 4.0975 -2.2398 H 0 0 0 0 0 0 | |
| 30503 1 2 2 0 0 0 | |
| 30504 1 6 1 0 0 0 | |
| 30505 2 3 1 0 0 0 | |
| 30506 2 19 1 0 0 0 | |
| 30507 3 4 2 0 0 0 | |
| 30508 4 5 1 0 0 0 | |
| 30509 4 7 1 0 0 0 | |
| 30510 5 6 2 0 0 0 | |
| 30511 5 10 1 0 0 0 | |
| 30512 6 18 1 0 0 0 | |
| 30513 7 8 2 0 0 0 | |
| 30514 7 26 1 0 0 0 | |
| 30515 8 9 1 0 0 0 | |
| 30516 8 27 1 0 0 0 | |
| 30517 9 10 2 0 0 0 | |
| 30518 9 11 1 0 0 0 | |
| 30519 10 28 1 0 0 0 | |
| 30520 11 20 1 0 0 0 | |
| 30521 11 25 1 0 0 0 | |
| 30522 12 13 2 0 0 0 | |
| 30523 12 17 1 0 0 0 | |
| 30524 12 20 1 0 0 0 | |
| 30525 13 14 1 0 0 0 | |
| 30526 13 29 1 0 0 0 | |
| 30527 14 15 2 0 0 0 | |
| 30528 14 30 1 0 0 0 | |
| 30529 15 16 1 0 0 0 | |
| 30530 15 23 1 0 0 0 | |
| 30531 16 17 2 0 0 0 | |
| 30532 16 31 1 0 0 0 | |
| 30533 17 21 1 0 0 0 | |
| 30534 18 32 1 0 0 0 | |
| 30535 18 33 1 0 0 0 | |
| 30536 19 34 1 0 0 0 | |
| 30537 19 35 1 0 0 0 | |
| 30538 20 36 1 0 0 0 | |
| 30539 20 37 1 0 0 0 | |
| 30540 21 22 1 0 0 0 | |
| 30541 22 38 1 0 0 0 | |
| 30542 22 39 1 0 0 0 | |
| 30543 22 40 1 0 0 0 | |
| 30544 23 24 1 0 0 0 | |
| 30545 24 41 1 0 0 0 | |
| 30546 24 42 1 0 0 0 | |
| 30547 24 43 1 0 0 0 | |
| 30548 25 44 1 0 0 0 | |
| 30549 25 45 1 0 0 0 | |
| 30550 25 46 1 0 0 0 | |
| 30551 M END | |
| 30552 > <Name> | |
| 30553 15-13 | |
| 30554 | |
| 30555 > <Family> | |
| 30556 G.1 | |
| 30557 | |
| 30558 > <PC_uM> | |
| 30559 0.100000 | |
| 30560 | |
| 30561 > <TG_uM> | |
| 30562 0.039000 | |
| 30563 | |
| 30564 > <RL_uM> | |
| 30565 0.043000 | |
| 30566 | |
| 30567 > <set> | |
| 30568 0 | |
| 30569 | |
| 30570 $$$$ | |
| 30571 15-14 | |
| 30572 Cerius2 12180216033D 1 1.00000 | |
| 30573 Structure written by MMmdl. | |
| 30574 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 30575 -3.2838 -0.1767 2.2644 N 0 0 0 0 0 0 | |
| 30576 -3.4681 -1.1371 3.1690 C 0 0 0 0 0 0 | |
| 30577 -2.4863 -1.7592 3.8205 N 0 0 0 0 0 0 | |
| 30578 -1.2270 -1.4032 3.5344 C 0 0 0 0 0 0 | |
| 30579 -0.9114 -0.4145 2.6068 C 0 0 0 0 0 0 | |
| 30580 -2.0192 0.1930 2.0035 C 0 0 0 0 0 0 | |
| 30581 -0.1815 -2.0414 4.1784 C 0 0 0 0 0 0 | |
| 30582 1.1608 -1.7259 3.9115 C 0 0 0 0 0 0 | |
| 30583 1.5259 -0.7491 2.9768 C 0 0 0 0 0 0 | |
| 30584 0.4550 -0.1034 2.3395 C 0 0 0 0 0 0 | |
| 30585 2.8539 -0.4515 2.7014 N 0 0 0 0 0 0 | |
| 30586 3.1070 0.2243 0.3013 C 0 0 0 0 0 0 | |
| 30587 3.2972 -1.0992 -0.1302 C 0 0 0 0 0 0 | |
| 30588 3.1723 -1.4549 -1.4802 C 0 0 0 0 0 0 | |
| 30589 2.8526 -0.4932 -2.4377 C 0 0 0 0 0 0 | |
| 30590 2.6664 0.8336 -2.0212 C 0 0 0 0 0 0 | |
| 30591 2.8395 1.1972 -0.6748 C 0 0 0 0 0 0 | |
| 30592 -1.8855 1.1796 1.0414 N 0 0 0 0 0 0 | |
| 30593 -4.7467 -1.5112 3.4467 N 0 0 0 0 0 0 | |
| 30594 3.2566 0.6143 1.7611 C 0 0 0 0 0 0 | |
| 30595 2.3623 1.7970 -2.9565 O 0 0 0 0 0 0 | |
| 30596 0.9422 1.9633 -3.0338 C 0 0 0 0 0 0 | |
| 30597 2.7015 -0.7349 -3.7784 O 0 0 0 0 0 0 | |
| 30598 2.8393 -2.0865 -4.2128 C 0 0 0 0 0 0 | |
| 30599 2.6720 2.5043 -0.2843 O 0 0 0 0 0 0 | |
| 30600 3.8511 3.2668 -0.5690 C 0 0 0 0 0 0 | |
| 30601 3.9396 -1.1628 3.3841 C 0 0 0 0 0 0 | |
| 30602 -0.3999 -2.8162 4.9119 H 0 0 0 0 0 0 | |
| 30603 1.9106 -2.2836 4.4687 H 0 0 0 0 0 0 | |
| 30604 0.6486 0.6636 1.5942 H 0 0 0 0 0 0 | |
| 30605 3.5402 -1.8816 0.5876 H 0 0 0 0 0 0 | |
| 30606 3.3291 -2.4984 -1.7405 H 0 0 0 0 0 0 | |
| 30607 -1.1670 1.8836 1.1712 H 0 0 0 0 0 0 | |
| 30608 -2.7623 1.5381 0.6751 H 0 0 0 0 0 0 | |
| 30609 -4.9190 -2.2393 4.1236 H 0 0 0 0 0 0 | |
| 30610 -5.5136 -1.0664 2.9648 H 0 0 0 0 0 0 | |
| 30611 4.3089 0.8860 1.9163 H 0 0 0 0 0 0 | |
| 30612 2.6886 1.5234 1.9928 H 0 0 0 0 0 0 | |
| 30613 0.7358 2.6993 -3.8165 H 0 0 0 0 0 0 | |
| 30614 0.5368 2.3470 -2.0916 H 0 0 0 0 0 0 | |
| 30615 0.4454 1.0265 -3.3090 H 0 0 0 0 0 0 | |
| 30616 2.6768 -2.1062 -5.2945 H 0 0 0 0 0 0 | |
| 30617 2.0820 -2.7274 -3.7498 H 0 0 0 0 0 0 | |
| 30618 3.8502 -2.4601 -4.0207 H 0 0 0 0 0 0 | |
| 30619 3.7324 4.2491 -0.1015 H 0 0 0 0 0 0 | |
| 30620 3.9758 3.4182 -1.6459 H 0 0 0 0 0 0 | |
| 30621 4.7438 2.7949 -0.1432 H 0 0 0 0 0 0 | |
| 30622 4.9244 -0.8534 3.0173 H 0 0 0 0 0 0 | |
| 30623 3.8679 -2.2426 3.2123 H 0 0 0 0 0 0 | |
| 30624 3.9160 -0.9614 4.4604 H 0 0 0 0 0 0 | |
| 30625 1 2 2 0 0 0 | |
| 30626 1 6 1 0 0 0 | |
| 30627 2 3 1 0 0 0 | |
| 30628 2 19 1 0 0 0 | |
| 30629 3 4 2 0 0 0 | |
| 30630 4 5 1 0 0 0 | |
| 30631 4 7 1 0 0 0 | |
| 30632 5 6 2 0 0 0 | |
| 30633 5 10 1 0 0 0 | |
| 30634 6 18 1 0 0 0 | |
| 30635 7 8 2 0 0 0 | |
| 30636 7 28 1 0 0 0 | |
| 30637 8 9 1 0 0 0 | |
| 30638 8 29 1 0 0 0 | |
| 30639 9 10 2 0 0 0 | |
| 30640 9 11 1 0 0 0 | |
| 30641 10 30 1 0 0 0 | |
| 30642 11 20 1 0 0 0 | |
| 30643 11 27 1 0 0 0 | |
| 30644 12 13 2 0 0 0 | |
| 30645 12 17 1 0 0 0 | |
| 30646 12 20 1 0 0 0 | |
| 30647 13 14 1 0 0 0 | |
| 30648 13 31 1 0 0 0 | |
| 30649 14 15 2 0 0 0 | |
| 30650 14 32 1 0 0 0 | |
| 30651 15 16 1 0 0 0 | |
| 30652 15 23 1 0 0 0 | |
| 30653 16 17 2 0 0 0 | |
| 30654 16 21 1 0 0 0 | |
| 30655 17 25 1 0 0 0 | |
| 30656 18 33 1 0 0 0 | |
| 30657 18 34 1 0 0 0 | |
| 30658 19 35 1 0 0 0 | |
| 30659 19 36 1 0 0 0 | |
| 30660 20 37 1 0 0 0 | |
| 30661 20 38 1 0 0 0 | |
| 30662 21 22 1 0 0 0 | |
| 30663 22 39 1 0 0 0 | |
| 30664 22 40 1 0 0 0 | |
| 30665 22 41 1 0 0 0 | |
| 30666 23 24 1 0 0 0 | |
| 30667 24 42 1 0 0 0 | |
| 30668 24 43 1 0 0 0 | |
| 30669 24 44 1 0 0 0 | |
| 30670 25 26 1 0 0 0 | |
| 30671 26 45 1 0 0 0 | |
| 30672 26 46 1 0 0 0 | |
| 30673 26 47 1 0 0 0 | |
| 30674 27 48 1 0 0 0 | |
| 30675 27 49 1 0 0 0 | |
| 30676 27 50 1 0 0 0 | |
| 30677 M END | |
| 30678 > <Name> | |
| 30679 15-14 | |
| 30680 | |
| 30681 > <Family> | |
| 30682 G.1 | |
| 30683 | |
| 30684 > <PC_uM> | |
| 30685 0.052000 | |
| 30686 | |
| 30687 > <TG_uM> | |
| 30688 0.017000 | |
| 30689 | |
| 30690 > <RL_uM> | |
| 30691 0.019000 | |
| 30692 | |
| 30693 > <set> | |
| 30694 1 | |
| 30695 | |
| 30696 $$$$ | |
| 30697 15-15 | |
| 30698 Cerius2 12180216033D 1 1.00000 | |
| 30699 Structure written by MMmdl. | |
| 30700 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 30701 -4.6579 -0.5958 0.3803 N 0 0 0 0 0 0 | |
| 30702 -4.5403 -1.8863 0.6893 C 0 0 0 0 0 0 | |
| 30703 -3.4057 -2.5812 0.6107 N 0 0 0 0 0 0 | |
| 30704 -2.3113 -1.9398 0.1804 C 0 0 0 0 0 0 | |
| 30705 -2.3130 -0.5914 -0.1701 C 0 0 0 0 0 0 | |
| 30706 -3.5508 0.0466 -0.0256 C 0 0 0 0 0 0 | |
| 30707 -1.1207 -2.6377 0.0674 C 0 0 0 0 0 0 | |
| 30708 0.0565 -2.0275 -0.3923 C 0 0 0 0 0 0 | |
| 30709 0.0941 -0.6784 -0.7621 C 0 0 0 0 0 0 | |
| 30710 -1.1143 0.0211 -0.6399 C 0 0 0 0 0 0 | |
| 30711 1.2590 -0.0819 -1.2238 N 0 0 0 0 0 0 | |
| 30712 2.8876 1.7849 -0.8440 C 0 0 0 0 0 0 | |
| 30713 3.4590 1.6126 0.4509 C 0 0 0 0 0 0 | |
| 30714 4.7995 2.0277 0.6664 C 0 0 0 0 0 0 | |
| 30715 5.5357 2.5943 -0.3838 C 0 0 0 0 0 0 | |
| 30716 4.9704 2.7631 -1.6438 C 0 0 0 0 0 0 | |
| 30717 3.6579 2.3652 -1.8717 C 0 0 0 0 0 0 | |
| 30718 -3.7355 1.3783 -0.3558 N 0 0 0 0 0 0 | |
| 30719 -5.6544 -2.5427 1.1126 N 0 0 0 0 0 0 | |
| 30720 1.4549 1.3785 -1.1720 C 0 0 0 0 0 0 | |
| 30721 5.3914 1.8735 1.9313 C 0 0 0 0 0 0 | |
| 30722 4.6824 1.3152 2.9930 C 0 0 0 0 0 0 | |
| 30723 3.3709 0.9032 2.8023 C 0 0 0 0 0 0 | |
| 30724 2.7685 1.0508 1.5501 C 0 0 0 0 0 0 | |
| 30725 2.2618 -0.9004 -1.9093 C 0 0 0 0 0 0 | |
| 30726 -1.0915 -3.6912 0.3408 H 0 0 0 0 0 0 | |
| 30727 0.9532 -2.6437 -0.4361 H 0 0 0 0 0 0 | |
| 30728 -1.1666 1.0641 -0.9451 H 0 0 0 0 0 0 | |
| 30729 6.5657 2.9144 -0.2266 H 0 0 0 0 0 0 | |
| 30730 5.5547 3.2062 -2.4483 H 0 0 0 0 0 0 | |
| 30731 3.2334 2.5048 -2.8660 H 0 0 0 0 0 0 | |
| 30732 -3.0058 2.0398 -0.1116 H 0 0 0 0 0 0 | |
| 30733 -4.6798 1.7257 -0.2154 H 0 0 0 0 0 0 | |
| 30734 -5.5987 -3.5223 1.3482 H 0 0 0 0 0 0 | |
| 30735 -6.5320 -2.0487 1.1778 H 0 0 0 0 0 0 | |
| 30736 0.8178 1.8542 -0.4160 H 0 0 0 0 0 0 | |
| 30737 1.1477 1.8045 -2.1353 H 0 0 0 0 0 0 | |
| 30738 6.4201 2.1909 2.1017 H 0 0 0 0 0 0 | |
| 30739 5.1556 1.2027 3.9666 H 0 0 0 0 0 0 | |
| 30740 2.8108 0.4643 3.6262 H 0 0 0 0 0 0 | |
| 30741 1.7396 0.7110 1.4449 H 0 0 0 0 0 0 | |
| 30742 2.8752 -0.3032 -2.5913 H 0 0 0 0 0 0 | |
| 30743 1.7923 -1.6727 -2.5299 H 0 0 0 0 0 0 | |
| 30744 2.9244 -1.3810 -1.1821 H 0 0 0 0 0 0 | |
| 30745 1 2 2 0 0 0 | |
| 30746 1 6 1 0 0 0 | |
| 30747 2 3 1 0 0 0 | |
| 30748 2 19 1 0 0 0 | |
| 30749 3 4 2 0 0 0 | |
| 30750 4 5 1 0 0 0 | |
| 30751 4 7 1 0 0 0 | |
| 30752 5 6 2 0 0 0 | |
| 30753 5 10 1 0 0 0 | |
| 30754 6 18 1 0 0 0 | |
| 30755 7 8 2 0 0 0 | |
| 30756 7 26 1 0 0 0 | |
| 30757 8 9 1 0 0 0 | |
| 30758 8 27 1 0 0 0 | |
| 30759 9 10 2 0 0 0 | |
| 30760 9 11 1 0 0 0 | |
| 30761 10 28 1 0 0 0 | |
| 30762 11 20 1 0 0 0 | |
| 30763 11 25 1 0 0 0 | |
| 30764 12 13 2 0 0 0 | |
| 30765 12 17 1 0 0 0 | |
| 30766 12 20 1 0 0 0 | |
| 30767 13 14 1 0 0 0 | |
| 30768 13 24 1 0 0 0 | |
| 30769 14 15 2 0 0 0 | |
| 30770 14 21 1 0 0 0 | |
| 30771 15 16 1 0 0 0 | |
| 30772 15 29 1 0 0 0 | |
| 30773 16 17 2 0 0 0 | |
| 30774 16 30 1 0 0 0 | |
| 30775 17 31 1 0 0 0 | |
| 30776 18 32 1 0 0 0 | |
| 30777 18 33 1 0 0 0 | |
| 30778 19 34 1 0 0 0 | |
| 30779 19 35 1 0 0 0 | |
| 30780 20 36 1 0 0 0 | |
| 30781 20 37 1 0 0 0 | |
| 30782 21 22 2 0 0 0 | |
| 30783 21 38 1 0 0 0 | |
| 30784 22 23 1 0 0 0 | |
| 30785 22 39 1 0 0 0 | |
| 30786 23 24 2 0 0 0 | |
| 30787 23 40 1 0 0 0 | |
| 30788 24 41 1 0 0 0 | |
| 30789 25 42 1 0 0 0 | |
| 30790 25 43 1 0 0 0 | |
| 30791 25 44 1 0 0 0 | |
| 30792 M END | |
| 30793 > <Name> | |
| 30794 15-15 | |
| 30795 | |
| 30796 > <Family> | |
| 30797 G.1 | |
| 30798 | |
| 30799 > <PC_uM> | |
| 30800 0.017000 | |
| 30801 | |
| 30802 > <TG_uM> | |
| 30803 0.021000 | |
| 30804 | |
| 30805 > <RL_uM> | |
| 30806 0.017000 | |
| 30807 | |
| 30808 > <set> | |
| 30809 0 | |
| 30810 | |
| 30811 $$$$ | |
| 30812 10-7a | |
| 30813 Cerius2 12180216033D 1 1.00000 | |
| 30814 Structure written by MMmdl. | |
| 30815 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 30816 -4.3778 -1.2847 -1.2547 N 0 0 0 0 0 0 | |
| 30817 -4.3610 -2.5956 -1.0156 C 0 0 0 0 0 0 | |
| 30818 -3.2803 -3.3701 -1.1179 N 0 0 0 0 0 0 | |
| 30819 -2.1328 -2.7933 -1.4975 C 0 0 0 0 0 0 | |
| 30820 -2.0316 -1.4281 -1.7757 C 0 0 0 0 0 0 | |
| 30821 -3.2200 -0.7063 -1.6111 C 0 0 0 0 0 0 | |
| 30822 -0.9932 -3.5784 -1.6266 C 0 0 0 0 0 0 | |
| 30823 0.2377 -3.0444 -2.0274 C 0 0 0 0 0 0 | |
| 30824 0.3537 -1.6852 -2.3160 C 0 0 0 0 0 0 | |
| 30825 -0.7875 -0.8826 -2.1913 C 0 0 0 0 0 0 | |
| 30826 1.6680 -1.0923 -2.7586 C 0 0 0 0 0 0 | |
| 30827 3.5384 1.5237 -1.0127 C 0 0 0 0 0 0 | |
| 30828 2.6071 1.8943 -0.0369 C 0 0 0 0 0 0 | |
| 30829 2.9581 2.8397 0.9314 C 0 0 0 0 0 0 | |
| 30830 4.2184 3.4580 0.9293 C 0 0 0 0 0 0 | |
| 30831 5.1419 3.0868 -0.0495 C 0 0 0 0 0 0 | |
| 30832 4.8046 2.1252 -1.0127 C 0 0 0 0 0 0 | |
| 30833 -3.2970 0.6516 -1.8695 N 0 0 0 0 0 0 | |
| 30834 -5.5274 -3.1872 -0.6407 N 0 0 0 0 0 0 | |
| 30835 2.0535 -0.1021 -1.7964 O 0 0 0 0 0 0 | |
| 30836 3.2281 0.5161 -2.0655 C 0 0 0 0 0 0 | |
| 30837 3.9520 0.2844 -3.0237 O 0 0 0 0 0 0 | |
| 30838 2.0121 3.2148 1.8556 O 0 0 0 0 0 0 | |
| 30839 2.0042 2.2891 2.9484 C 0 0 0 0 0 0 | |
| 30840 4.4350 4.3894 1.9101 O 0 0 0 0 0 0 | |
| 30841 5.7184 5.0106 1.9433 C 0 0 0 0 0 0 | |
| 30842 -1.0564 -4.6442 -1.4114 H 0 0 0 0 0 0 | |
| 30843 1.0983 -3.7072 -2.1117 H 0 0 0 0 0 0 | |
| 30844 -0.7133 0.1794 -2.4219 H 0 0 0 0 0 0 | |
| 30845 1.5439 -0.6326 -3.7466 H 0 0 0 0 0 0 | |
| 30846 2.4413 -1.8674 -2.8160 H 0 0 0 0 0 0 | |
| 30847 1.6094 1.4635 -0.0208 H 0 0 0 0 0 0 | |
| 30848 6.1355 3.5248 -0.1004 H 0 0 0 0 0 0 | |
| 30849 5.5438 1.8531 -1.7655 H 0 0 0 0 0 0 | |
| 30850 -2.5194 1.2388 -1.5860 H 0 0 0 0 0 0 | |
| 30851 -4.2126 1.0651 -1.7199 H 0 0 0 0 0 0 | |
| 30852 -5.5472 -4.1786 -0.4521 H 0 0 0 0 0 0 | |
| 30853 -6.3658 -2.6320 -0.5547 H 0 0 0 0 0 0 | |
| 30854 1.3037 2.6659 3.6996 H 0 0 0 0 0 0 | |
| 30855 2.9934 2.2124 3.4132 H 0 0 0 0 0 0 | |
| 30856 1.6558 1.3027 2.6238 H 0 0 0 0 0 0 | |
| 30857 5.7252 5.7146 2.7810 H 0 0 0 0 0 0 | |
| 30858 5.9036 5.5810 1.0273 H 0 0 0 0 0 0 | |
| 30859 6.5078 4.2731 2.1212 H 0 0 0 0 0 0 | |
| 30860 1 2 2 0 0 0 | |
| 30861 1 6 1 0 0 0 | |
| 30862 2 3 1 0 0 0 | |
| 30863 2 19 1 0 0 0 | |
| 30864 3 4 2 0 0 0 | |
| 30865 4 5 1 0 0 0 | |
| 30866 4 7 1 0 0 0 | |
| 30867 5 6 2 0 0 0 | |
| 30868 5 10 1 0 0 0 | |
| 30869 6 18 1 0 0 0 | |
| 30870 7 8 2 0 0 0 | |
| 30871 7 27 1 0 0 0 | |
| 30872 8 9 1 0 0 0 | |
| 30873 8 28 1 0 0 0 | |
| 30874 9 10 2 0 0 0 | |
| 30875 9 11 1 0 0 0 | |
| 30876 10 29 1 0 0 0 | |
| 30877 11 20 1 0 0 0 | |
| 30878 11 30 1 0 0 0 | |
| 30879 11 31 1 0 0 0 | |
| 30880 12 13 2 0 0 0 | |
| 30881 12 17 1 0 0 0 | |
| 30882 12 21 1 0 0 0 | |
| 30883 13 14 1 0 0 0 | |
| 30884 13 32 1 0 0 0 | |
| 30885 14 15 2 0 0 0 | |
| 30886 14 23 1 0 0 0 | |
| 30887 15 16 1 0 0 0 | |
| 30888 15 25 1 0 0 0 | |
| 30889 16 17 2 0 0 0 | |
| 30890 16 33 1 0 0 0 | |
| 30891 17 34 1 0 0 0 | |
| 30892 18 35 1 0 0 0 | |
| 30893 18 36 1 0 0 0 | |
| 30894 19 37 1 0 0 0 | |
| 30895 19 38 1 0 0 0 | |
| 30896 20 21 1 0 0 0 | |
| 30897 21 22 2 0 0 0 | |
| 30898 23 24 1 0 0 0 | |
| 30899 24 39 1 0 0 0 | |
| 30900 24 40 1 0 0 0 | |
| 30901 24 41 1 0 0 0 | |
| 30902 25 26 1 0 0 0 | |
| 30903 26 42 1 0 0 0 | |
| 30904 26 43 1 0 0 0 | |
| 30905 26 44 1 0 0 0 | |
| 30906 M END | |
| 30907 > <Name> | |
| 30908 10-7a | |
| 30909 | |
| 30910 > <Family> | |
| 30911 G.1 | |
| 30912 | |
| 30913 > <PC_uM> | |
| 30914 0.510000 | |
| 30915 | |
| 30916 > <TG_uM> | |
| 30917 0.066000 | |
| 30918 | |
| 30919 > <RL_uM> | |
| 30920 0.110000 | |
| 30921 | |
| 30922 > <set> | |
| 30923 0 | |
| 30924 | |
| 30925 $$$$ | |
| 30926 10-8a | |
| 30927 Cerius2 12180216033D 1 1.00000 | |
| 30928 Structure written by MMmdl. | |
| 30929 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 30930 -4.5023 -0.6467 2.2104 N 0 0 0 0 0 0 | |
| 30931 -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 | |
| 30932 -3.4898 -2.7650 1.9671 N 0 0 0 0 0 0 | |
| 30933 -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 | |
| 30934 -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 | |
| 30935 -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 | |
| 30936 -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 | |
| 30937 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 | |
| 30938 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 | |
| 30939 -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 | |
| 30940 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 | |
| 30941 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 | |
| 30942 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 | |
| 30943 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 | |
| 30944 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 | |
| 30945 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 | |
| 30946 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 | |
| 30947 -3.3268 1.2309 2.8325 N 0 0 0 0 0 0 | |
| 30948 -5.7423 -2.4832 1.5720 N 0 0 0 0 0 0 | |
| 30949 2.1354 -0.0598 2.1380 O 0 0 0 0 0 0 | |
| 30950 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 | |
| 30951 4.0279 0.4905 3.3087 O 0 0 0 0 0 0 | |
| 30952 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 | |
| 30953 4.5221 3.0346 -3.6612 O 0 0 0 0 0 0 | |
| 30954 6.3874 3.5494 -2.5224 O 0 0 0 0 0 0 | |
| 30955 -1.2980 -4.1185 2.0869 H 0 0 0 0 0 0 | |
| 30956 0.9289 -3.2686 2.6668 H 0 0 0 0 0 0 | |
| 30957 -0.7258 0.6655 3.1844 H 0 0 0 0 0 0 | |
| 30958 2.2979 -1.4992 3.6318 H 0 0 0 0 0 0 | |
| 30959 1.5481 0.0384 4.1359 H 0 0 0 0 0 0 | |
| 30960 2.0230 0.6667 -0.1520 H 0 0 0 0 0 0 | |
| 30961 2.8277 1.7361 -2.2028 H 0 0 0 0 0 0 | |
| 30962 6.5000 2.8293 -0.2022 H 0 0 0 0 0 0 | |
| 30963 5.6983 1.7600 1.8535 H 0 0 0 0 0 0 | |
| 30964 -2.7469 1.5806 3.5883 H 0 0 0 0 0 0 | |
| 30965 -4.2375 1.6753 2.7607 H 0 0 0 0 0 0 | |
| 30966 -5.8064 -3.4657 1.3506 H 0 0 0 0 0 0 | |
| 30967 -6.5600 -1.8932 1.5296 H 0 0 0 0 0 0 | |
| 30968 6.5884 3.9410 -3.4067 H 0 0 0 0 0 0 | |
| 30969 1 2 2 0 0 0 | |
| 30970 1 6 1 0 0 0 | |
| 30971 2 3 1 0 0 0 | |
| 30972 2 19 1 0 0 0 | |
| 30973 3 4 2 0 0 0 | |
| 30974 4 5 1 0 0 0 | |
| 30975 4 7 1 0 0 0 | |
| 30976 5 6 2 0 0 0 | |
| 30977 5 10 1 0 0 0 | |
| 30978 6 18 1 0 0 0 | |
| 30979 7 8 2 0 0 0 | |
| 30980 7 26 1 0 0 0 | |
| 30981 8 9 1 0 0 0 | |
| 30982 8 27 1 0 0 0 | |
| 30983 9 10 2 0 0 0 | |
| 30984 9 11 1 0 0 0 | |
| 30985 10 28 1 0 0 0 | |
| 30986 11 20 1 0 0 0 | |
| 30987 11 29 1 0 0 0 | |
| 30988 11 30 1 0 0 0 | |
| 30989 12 13 2 0 0 0 | |
| 30990 12 17 1 0 0 0 | |
| 30991 12 21 1 0 0 0 | |
| 30992 13 14 1 0 0 0 | |
| 30993 13 31 1 0 0 0 | |
| 30994 14 15 2 0 0 0 | |
| 30995 14 32 1 0 0 0 | |
| 30996 15 16 1 0 0 0 | |
| 30997 15 23 1 0 0 0 | |
| 30998 16 17 2 0 0 0 | |
| 30999 16 33 1 0 0 0 | |
| 31000 17 34 1 0 0 0 | |
| 31001 18 35 1 0 0 0 | |
| 31002 18 36 1 0 0 0 | |
| 31003 19 37 1 0 0 0 | |
| 31004 19 38 1 0 0 0 | |
| 31005 20 21 1 0 0 0 | |
| 31006 21 22 2 0 0 0 | |
| 31007 23 24 2 0 0 0 | |
| 31008 23 25 1 0 0 0 | |
| 31009 25 39 1 0 0 0 | |
| 31010 M END | |
| 31011 > <Name> | |
| 31012 10-8a | |
| 31013 | |
| 31014 > <Family> | |
| 31015 G.1 | |
| 31016 | |
| 31017 > <PC_uM> | |
| 31018 1.000000 | |
| 31019 | |
| 31020 > <TG_uM> | |
| 31021 1.000000 | |
| 31022 | |
| 31023 > <RL_uM> | |
| 31024 1.100000 | |
| 31025 | |
| 31026 > <set> | |
| 31027 0 | |
| 31028 | |
| 31029 $$$$ | |
| 31030 10-11a | |
| 31031 Cerius2 12180216033D 1 1.00000 | |
| 31032 Structure written by MMmdl. | |
| 31033 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 31034 -4.7372 0.1671 -0.4874 N 0 0 0 0 0 0 | |
| 31035 -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 | |
| 31036 -3.7396 -1.8991 0.0672 N 0 0 0 0 0 0 | |
| 31037 -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 | |
| 31038 -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 | |
| 31039 -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 | |
| 31040 -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 | |
| 31041 -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 | |
| 31042 -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 | |
| 31043 -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 | |
| 31044 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 | |
| 31045 2.0689 0.5760 -0.0675 N 0 0 0 0 0 0 | |
| 31046 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 | |
| 31047 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 | |
| 31048 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 | |
| 31049 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 | |
| 31050 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 | |
| 31051 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 | |
| 31052 -3.5942 2.1623 -0.4097 N 0 0 0 0 0 0 | |
| 31053 -5.9430 -1.7957 -0.5986 N 0 0 0 0 0 0 | |
| 31054 -1.5901 -3.1068 0.8219 H 0 0 0 0 0 0 | |
| 31055 0.5890 -2.0775 1.2965 H 0 0 0 0 0 0 | |
| 31056 -1.0419 1.7815 0.3400 H 0 0 0 0 0 0 | |
| 31057 1.7775 0.0250 1.9440 H 0 0 0 0 0 0 | |
| 31058 1.1153 1.6032 1.5038 H 0 0 0 0 0 0 | |
| 31059 1.6465 0.1617 -0.8964 H 0 0 0 0 0 0 | |
| 31060 3.5353 0.5613 -2.2491 H 0 0 0 0 0 0 | |
| 31061 5.8213 1.4378 -2.5007 H 0 0 0 0 0 0 | |
| 31062 6.9858 2.4740 -0.5652 H 0 0 0 0 0 0 | |
| 31063 5.8287 2.6213 1.6277 H 0 0 0 0 0 0 | |
| 31064 3.5552 1.7544 1.8958 H 0 0 0 0 0 0 | |
| 31065 -3.0773 2.7483 0.2378 H 0 0 0 0 0 0 | |
| 31066 -4.4880 2.5456 -0.7032 H 0 0 0 0 0 0 | |
| 31067 -6.0023 -2.7971 -0.4888 H 0 0 0 0 0 0 | |
| 31068 -6.7455 -1.2641 -0.9020 H 0 0 0 0 0 0 | |
| 31069 1 2 2 0 0 0 | |
| 31070 1 6 1 0 0 0 | |
| 31071 2 3 1 0 0 0 | |
| 31072 2 20 1 0 0 0 | |
| 31073 3 4 2 0 0 0 | |
| 31074 4 5 1 0 0 0 | |
| 31075 4 7 1 0 0 0 | |
| 31076 5 6 2 0 0 0 | |
| 31077 5 10 1 0 0 0 | |
| 31078 6 19 1 0 0 0 | |
| 31079 7 8 2 0 0 0 | |
| 31080 7 21 1 0 0 0 | |
| 31081 8 9 1 0 0 0 | |
| 31082 8 22 1 0 0 0 | |
| 31083 9 10 2 0 0 0 | |
| 31084 9 11 1 0 0 0 | |
| 31085 10 23 1 0 0 0 | |
| 31086 11 12 1 0 0 0 | |
| 31087 11 24 1 0 0 0 | |
| 31088 11 25 1 0 0 0 | |
| 31089 12 13 1 0 0 0 | |
| 31090 12 26 1 0 0 0 | |
| 31091 13 14 2 0 0 0 | |
| 31092 13 18 1 0 0 0 | |
| 31093 14 15 1 0 0 0 | |
| 31094 14 27 1 0 0 0 | |
| 31095 15 16 2 0 0 0 | |
| 31096 15 28 1 0 0 0 | |
| 31097 16 17 1 0 0 0 | |
| 31098 16 29 1 0 0 0 | |
| 31099 17 18 2 0 0 0 | |
| 31100 17 30 1 0 0 0 | |
| 31101 18 31 1 0 0 0 | |
| 31102 19 32 1 0 0 0 | |
| 31103 19 33 1 0 0 0 | |
| 31104 20 34 1 0 0 0 | |
| 31105 20 35 1 0 0 0 | |
| 31106 M END | |
| 31107 > <Name> | |
| 31108 10-11a | |
| 31109 | |
| 31110 > <Family> | |
| 31111 G.1 | |
| 31112 | |
| 31113 > <PC_uM> | |
| 31114 0.980000 | |
| 31115 | |
| 31116 > <TG_uM> | |
| 31117 0.100000 | |
| 31118 | |
| 31119 > <RL_uM> | |
| 31120 0.440000 | |
| 31121 | |
| 31122 > <set> | |
| 31123 0 | |
| 31124 | |
| 31125 $$$$ | |
| 31126 10-12a | |
| 31127 Cerius2 12180216033D 1 1.00000 | |
| 31128 Structure written by MMmdl. | |
| 31129 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 31130 -3.9457 1.0873 -0.6631 N 0 0 0 0 0 0 | |
| 31131 -4.4076 -0.1613 -0.7152 C 0 0 0 0 0 0 | |
| 31132 -3.7394 -1.2340 -0.2910 N 0 0 0 0 0 0 | |
| 31133 -2.5134 -1.0454 0.2138 C 0 0 0 0 0 0 | |
| 31134 -1.9269 0.2182 0.3195 C 0 0 0 0 0 0 | |
| 31135 -2.7266 1.2746 -0.1326 C 0 0 0 0 0 0 | |
| 31136 -1.7885 -2.1477 0.6484 C 0 0 0 0 0 0 | |
| 31137 -0.4987 -2.0269 1.1786 C 0 0 0 0 0 0 | |
| 31138 0.1065 -0.7729 1.2874 C 0 0 0 0 0 0 | |
| 31139 -0.6159 0.3456 0.8522 C 0 0 0 0 0 0 | |
| 31140 1.5087 -0.6312 1.8455 C 0 0 0 0 0 0 | |
| 31141 2.5178 -0.6220 0.7707 N 0 0 0 0 0 0 | |
| 31142 2.9059 0.5409 0.1148 C 0 0 0 0 0 0 | |
| 31143 3.4501 0.5162 -1.1836 C 0 0 0 0 0 0 | |
| 31144 3.8508 1.6817 -1.8527 C 0 0 0 0 0 0 | |
| 31145 3.7258 2.9179 -1.2348 C 0 0 0 0 0 0 | |
| 31146 3.2045 2.9822 0.0499 C 0 0 0 0 0 0 | |
| 31147 2.8051 1.8105 0.7099 C 0 0 0 0 0 0 | |
| 31148 -2.2873 2.5871 -0.1241 N 0 0 0 0 0 0 | |
| 31149 -5.6483 -0.3575 -1.2384 N 0 0 0 0 0 0 | |
| 31150 2.8930 -1.9332 0.2321 C 0 0 0 0 0 0 | |
| 31151 -2.2330 -3.1391 0.5729 H 0 0 0 0 0 0 | |
| 31152 0.0258 -2.9252 1.5013 H 0 0 0 0 0 0 | |
| 31153 -0.1569 1.3302 0.9192 H 0 0 0 0 0 0 | |
| 31154 1.7083 -1.4711 2.5248 H 0 0 0 0 0 0 | |
| 31155 1.5625 0.2471 2.4964 H 0 0 0 0 0 0 | |
| 31156 3.5637 -0.4206 -1.7261 H 0 0 0 0 0 0 | |
| 31157 4.2589 1.6137 -2.8597 H 0 0 0 0 0 0 | |
| 31158 4.0356 3.8248 -1.7493 H 0 0 0 0 0 0 | |
| 31159 3.1089 3.9440 0.5510 H 0 0 0 0 0 0 | |
| 31160 2.4289 1.9323 1.7225 H 0 0 0 0 0 0 | |
| 31161 -1.7405 2.9075 0.6681 H 0 0 0 0 0 0 | |
| 31162 -2.9536 3.2661 -0.4799 H 0 0 0 0 0 0 | |
| 31163 -6.0281 -1.2912 -1.2906 H 0 0 0 0 0 0 | |
| 31164 -6.1819 0.4327 -1.5695 H 0 0 0 0 0 0 | |
| 31165 3.9671 -1.9787 0.0202 H 0 0 0 0 0 0 | |
| 31166 2.3307 -2.1545 -0.6814 H 0 0 0 0 0 0 | |
| 31167 2.6859 -2.7343 0.9505 H 0 0 0 0 0 0 | |
| 31168 1 2 2 0 0 0 | |
| 31169 1 6 1 0 0 0 | |
| 31170 2 3 1 0 0 0 | |
| 31171 2 20 1 0 0 0 | |
| 31172 3 4 2 0 0 0 | |
| 31173 4 5 1 0 0 0 | |
| 31174 4 7 1 0 0 0 | |
| 31175 5 6 2 0 0 0 | |
| 31176 5 10 1 0 0 0 | |
| 31177 6 19 1 0 0 0 | |
| 31178 7 8 2 0 0 0 | |
| 31179 7 22 1 0 0 0 | |
| 31180 8 9 1 0 0 0 | |
| 31181 8 23 1 0 0 0 | |
| 31182 9 10 2 0 0 0 | |
| 31183 9 11 1 0 0 0 | |
| 31184 10 24 1 0 0 0 | |
| 31185 11 12 1 0 0 0 | |
| 31186 11 25 1 0 0 0 | |
| 31187 11 26 1 0 0 0 | |
| 31188 12 13 1 0 0 0 | |
| 31189 12 21 1 0 0 0 | |
| 31190 13 14 2 0 0 0 | |
| 31191 13 18 1 0 0 0 | |
| 31192 14 15 1 0 0 0 | |
| 31193 14 27 1 0 0 0 | |
| 31194 15 16 2 0 0 0 | |
| 31195 15 28 1 0 0 0 | |
| 31196 16 17 1 0 0 0 | |
| 31197 16 29 1 0 0 0 | |
| 31198 17 18 2 0 0 0 | |
| 31199 17 30 1 0 0 0 | |
| 31200 18 31 1 0 0 0 | |
| 31201 19 32 1 0 0 0 | |
| 31202 19 33 1 0 0 0 | |
| 31203 20 34 1 0 0 0 | |
| 31204 20 35 1 0 0 0 | |
| 31205 21 36 1 0 0 0 | |
| 31206 21 37 1 0 0 0 | |
| 31207 21 38 1 0 0 0 | |
| 31208 M END | |
| 31209 > <Name> | |
| 31210 10-12a | |
| 31211 | |
| 31212 > <Family> | |
| 31213 G.1 | |
| 31214 | |
| 31215 > <PC_uM> | |
| 31216 0.096000 | |
| 31217 | |
| 31218 > <TG_uM> | |
| 31219 0.011000 | |
| 31220 | |
| 31221 > <RL_uM> | |
| 31222 0.069000 | |
| 31223 | |
| 31224 > <set> | |
| 31225 2 | |
| 31226 | |
| 31227 $$$$ | |
| 31228 6-1 | |
| 31229 Cerius2 12180216033D 1 1.00000 | |
| 31230 Structure written by MMmdl. | |
| 31231 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 31232 -2.0123 0.2462 0.1274 N 0 0 0 0 0 0 | |
| 31233 -1.9137 -1.0768 0.0904 C 0 0 0 0 0 0 | |
| 31234 -0.7632 -1.7376 0.0245 N 0 0 0 0 0 0 | |
| 31235 0.3694 -1.0274 -0.0065 C 0 0 0 0 0 0 | |
| 31236 0.4147 0.3770 0.0266 C 0 0 0 0 0 0 | |
| 31237 -0.8723 0.9610 0.0962 C 0 0 0 0 0 0 | |
| 31238 1.5515 -1.7505 -0.0753 C 0 0 0 0 0 0 | |
| 31239 2.7979 -1.1320 -0.1133 C 0 0 0 0 0 0 | |
| 31240 2.8741 0.2506 -0.0818 C 0 0 0 0 0 0 | |
| 31241 1.7044 1.0244 -0.0124 C 0 0 0 0 0 0 | |
| 31242 -1.0795 2.3338 0.1390 N 0 0 0 0 0 0 | |
| 31243 -3.0623 -1.8050 0.1217 N 0 0 0 0 0 0 | |
| 31244 1.8770 2.5207 0.0178 C 0 0 0 0 0 0 | |
| 31245 1.5092 -2.8390 -0.1007 H 0 0 0 0 0 0 | |
| 31246 3.7043 -1.7319 -0.1671 H 0 0 0 0 0 0 | |
| 31247 3.8554 0.7240 -0.1120 H 0 0 0 0 0 0 | |
| 31248 -0.7081 2.7895 0.9692 H 0 0 0 0 0 0 | |
| 31249 -0.7793 2.8306 -0.6965 H 0 0 0 0 0 0 | |
| 31250 -3.0173 -2.8129 0.0947 H 0 0 0 0 0 0 | |
| 31251 -3.9528 -1.3324 0.1716 H 0 0 0 0 0 0 | |
| 31252 1.4742 2.9358 0.9460 H 0 0 0 0 0 0 | |
| 31253 1.3976 2.9809 -0.8507 H 0 0 0 0 0 0 | |
| 31254 2.9349 2.8047 -0.0201 H 0 0 0 0 0 0 | |
| 31255 1 2 2 0 0 0 | |
| 31256 1 6 1 0 0 0 | |
| 31257 2 3 1 0 0 0 | |
| 31258 2 12 1 0 0 0 | |
| 31259 3 4 2 0 0 0 | |
| 31260 4 5 1 0 0 0 | |
| 31261 4 7 1 0 0 0 | |
| 31262 5 6 2 0 0 0 | |
| 31263 5 10 1 0 0 0 | |
| 31264 6 11 1 0 0 0 | |
| 31265 7 8 2 0 0 0 | |
| 31266 7 14 1 0 0 0 | |
| 31267 8 9 1 0 0 0 | |
| 31268 8 15 1 0 0 0 | |
| 31269 9 10 2 0 0 0 | |
| 31270 9 16 1 0 0 0 | |
| 31271 10 13 1 0 0 0 | |
| 31272 11 17 1 0 0 0 | |
| 31273 11 18 1 0 0 0 | |
| 31274 12 19 1 0 0 0 | |
| 31275 12 20 1 0 0 0 | |
| 31276 13 21 1 0 0 0 | |
| 31277 13 22 1 0 0 0 | |
| 31278 13 23 1 0 0 0 | |
| 31279 M END | |
| 31280 > <Name> | |
| 31281 6-1 | |
| 31282 | |
| 31283 > <Family> | |
| 31284 G.2 | |
| 31285 | |
| 31286 > <PC_uM> | |
| 31287 1.500000 | |
| 31288 | |
| 31289 > <TG_uM> | |
| 31290 4.980000 | |
| 31291 | |
| 31292 > <RL_uM> | |
| 31293 7.400000 | |
| 31294 | |
| 31295 > <set> | |
| 31296 0 | |
| 31297 | |
| 31298 $$$$ | |
| 31299 6-2 | |
| 31300 Cerius2 12180216033D 1 1.00000 | |
| 31301 Structure written by MMmdl. | |
| 31302 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 31303 -1.9435 0.2830 0.2293 N 0 0 0 0 0 0 | |
| 31304 -1.8759 -1.0425 0.1819 C 0 0 0 0 0 0 | |
| 31305 -0.7446 -1.7271 0.0508 N 0 0 0 0 0 0 | |
| 31306 0.4012 -1.0413 -0.0146 C 0 0 0 0 0 0 | |
| 31307 0.4740 0.3603 0.0347 C 0 0 0 0 0 0 | |
| 31308 -0.7936 0.9706 0.1289 C 0 0 0 0 0 0 | |
| 31309 1.5681 -1.7828 -0.1305 C 0 0 0 0 0 0 | |
| 31310 2.8232 -1.1838 -0.1867 C 0 0 0 0 0 0 | |
| 31311 2.9232 0.1969 -0.1162 C 0 0 0 0 0 0 | |
| 31312 1.7676 0.9906 -0.0012 C 0 0 0 0 0 0 | |
| 31313 -0.9710 2.3406 0.1615 N 0 0 0 0 0 0 | |
| 31314 -3.0372 -1.7452 0.2688 N 0 0 0 0 0 0 | |
| 31315 1.9426 2.4851 0.1168 C 0 0 0 0 0 0 | |
| 31316 3.2450 2.8976 -0.0047 F 0 0 0 0 0 0 | |
| 31317 1.5350 2.9880 1.3198 F 0 0 0 0 0 0 | |
| 31318 1.2722 3.1914 -0.8438 F 0 0 0 0 0 0 | |
| 31319 1.5063 -2.8697 -0.1747 H 0 0 0 0 0 0 | |
| 31320 3.7181 -1.7970 -0.2751 H 0 0 0 0 0 0 | |
| 31321 3.9129 0.6533 -0.1450 H 0 0 0 0 0 0 | |
| 31322 -1.9423 2.6213 0.2752 H 0 0 0 0 0 0 | |
| 31323 -0.4817 2.9016 -0.5310 H 0 0 0 0 0 0 | |
| 31324 -3.0163 -2.7536 0.2340 H 0 0 0 0 0 0 | |
| 31325 -3.9129 -1.2533 0.3674 H 0 0 0 0 0 0 | |
| 31326 1 2 2 0 0 0 | |
| 31327 1 6 1 0 0 0 | |
| 31328 2 3 1 0 0 0 | |
| 31329 2 12 1 0 0 0 | |
| 31330 3 4 2 0 0 0 | |
| 31331 4 5 1 0 0 0 | |
| 31332 4 7 1 0 0 0 | |
| 31333 5 6 2 0 0 0 | |
| 31334 5 10 1 0 0 0 | |
| 31335 6 11 1 0 0 0 | |
| 31336 7 8 2 0 0 0 | |
| 31337 7 17 1 0 0 0 | |
| 31338 8 9 1 0 0 0 | |
| 31339 8 18 1 0 0 0 | |
| 31340 9 10 2 0 0 0 | |
| 31341 9 19 1 0 0 0 | |
| 31342 10 13 1 0 0 0 | |
| 31343 11 20 1 0 0 0 | |
| 31344 11 21 1 0 0 0 | |
| 31345 12 22 1 0 0 0 | |
| 31346 12 23 1 0 0 0 | |
| 31347 13 14 1 0 0 0 | |
| 31348 13 15 1 0 0 0 | |
| 31349 13 16 1 0 0 0 | |
| 31350 M END | |
| 31351 > <Name> | |
| 31352 6-2 | |
| 31353 | |
| 31354 > <Family> | |
| 31355 G.2 | |
| 31356 | |
| 31357 > <PC_uM> | |
| 31358 82.000000 | |
| 31359 | |
| 31360 > <TG_uM> | |
| 31361 N/A | |
| 31362 | |
| 31363 > <RL_uM> | |
| 31364 215.000000 | |
| 31365 | |
| 31366 > <set> | |
| 31367 1 | |
| 31368 | |
| 31369 $$$$ | |
| 31370 6-3 | |
| 31371 Cerius2 12180216033D 1 1.00000 | |
| 31372 Structure written by MMmdl. | |
| 31373 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 31374 -1.9015 0.3309 -0.0342 N 0 0 0 0 0 0 | |
| 31375 -1.8621 -1.0010 -0.0384 C 0 0 0 0 0 0 | |
| 31376 -0.7415 -1.7229 -0.0300 N 0 0 0 0 0 0 | |
| 31377 0.4253 -1.0661 -0.0182 C 0 0 0 0 0 0 | |
| 31378 0.5033 0.3287 -0.0071 C 0 0 0 0 0 0 | |
| 31379 -0.7300 0.9880 -0.0050 C 0 0 0 0 0 0 | |
| 31380 1.6075 -1.8011 -0.0190 C 0 0 0 0 0 0 | |
| 31381 2.8639 -1.1876 -0.0091 C 0 0 0 0 0 0 | |
| 31382 2.9484 0.1964 0.0039 C 0 0 0 0 0 0 | |
| 31383 1.7768 0.9440 0.0056 C 0 0 0 0 0 0 | |
| 31384 -0.8352 2.3642 -0.0545 N 0 0 0 0 0 0 | |
| 31385 -3.0453 -1.6720 -0.0553 N 0 0 0 0 0 0 | |
| 31386 1.8866 2.2820 0.0310 F 0 0 0 0 0 0 | |
| 31387 1.5559 -2.8894 -0.0283 H 0 0 0 0 0 0 | |
| 31388 3.7675 -1.7940 -0.0100 H 0 0 0 0 0 0 | |
| 31389 3.9133 0.6952 0.0151 H 0 0 0 0 0 0 | |
| 31390 -0.1180 2.9276 0.3917 H 0 0 0 0 0 0 | |
| 31391 -1.7760 2.7445 -0.0336 H 0 0 0 0 0 0 | |
| 31392 -3.0486 -2.6812 -0.0603 H 0 0 0 0 0 0 | |
| 31393 -3.9128 -1.1562 -0.0637 H 0 0 0 0 0 0 | |
| 31394 1 2 2 0 0 0 | |
| 31395 1 6 1 0 0 0 | |
| 31396 2 3 1 0 0 0 | |
| 31397 2 12 1 0 0 0 | |
| 31398 3 4 2 0 0 0 | |
| 31399 4 5 1 0 0 0 | |
| 31400 4 7 1 0 0 0 | |
| 31401 5 6 2 0 0 0 | |
| 31402 5 10 1 0 0 0 | |
| 31403 6 11 1 0 0 0 | |
| 31404 7 8 2 0 0 0 | |
| 31405 7 14 1 0 0 0 | |
| 31406 8 9 1 0 0 0 | |
| 31407 8 15 1 0 0 0 | |
| 31408 9 10 2 0 0 0 | |
| 31409 9 16 1 0 0 0 | |
| 31410 10 13 1 0 0 0 | |
| 31411 11 17 1 0 0 0 | |
| 31412 11 18 1 0 0 0 | |
| 31413 12 19 1 0 0 0 | |
| 31414 12 20 1 0 0 0 | |
| 31415 M END | |
| 31416 > <Name> | |
| 31417 6-3 | |
| 31418 | |
| 31419 > <Family> | |
| 31420 G.2 | |
| 31421 | |
| 31422 > <PC_uM> | |
| 31423 0.410000 | |
| 31424 | |
| 31425 > <TG_uM> | |
| 31426 N/A | |
| 31427 | |
| 31428 > <RL_uM> | |
| 31429 5.000000 | |
| 31430 | |
| 31431 > <set> | |
| 31432 1 | |
| 31433 | |
| 31434 $$$$ | |
| 31435 6-4 | |
| 31436 Cerius2 12180216033D 1 1.00000 | |
| 31437 Structure written by MMmdl. | |
| 31438 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 31439 -1.9144 0.3265 -0.0322 N 0 0 0 0 0 0 | |
| 31440 -1.8591 -1.0009 -0.0365 C 0 0 0 0 0 0 | |
| 31441 -0.7292 -1.7016 -0.0304 N 0 0 0 0 0 0 | |
| 31442 0.4278 -1.0300 -0.0193 C 0 0 0 0 0 0 | |
| 31443 0.5101 0.3694 -0.0062 C 0 0 0 0 0 0 | |
| 31444 -0.7506 1.0006 -0.0055 C 0 0 0 0 0 0 | |
| 31445 1.5944 -1.7848 -0.0229 C 0 0 0 0 0 0 | |
| 31446 2.8590 -1.1991 -0.0132 C 0 0 0 0 0 0 | |
| 31447 2.9675 0.1816 0.0039 C 0 0 0 0 0 0 | |
| 31448 1.8108 0.9659 0.0091 C 0 0 0 0 0 0 | |
| 31449 -0.9064 2.3697 -0.0595 N 0 0 0 0 0 0 | |
| 31450 -3.0321 -1.6892 -0.0515 N 0 0 0 0 0 0 | |
| 31451 2.0650 2.6808 0.0543 Cl 0 0 0 0 0 0 | |
| 31452 1.5238 -2.8723 -0.0344 H 0 0 0 0 0 0 | |
| 31453 3.7510 -1.8221 -0.0166 H 0 0 0 0 0 0 | |
| 31454 3.9538 0.6410 0.0163 H 0 0 0 0 0 0 | |
| 31455 -0.2064 2.9617 0.3759 H 0 0 0 0 0 0 | |
| 31456 -1.8595 2.7161 -0.0388 H 0 0 0 0 0 0 | |
| 31457 -3.0208 -2.6983 -0.0569 H 0 0 0 0 0 0 | |
| 31458 -3.9071 -1.1861 -0.0583 H 0 0 0 0 0 0 | |
| 31459 1 2 2 0 0 0 | |
| 31460 1 6 1 0 0 0 | |
| 31461 2 3 1 0 0 0 | |
| 31462 2 12 1 0 0 0 | |
| 31463 3 4 2 0 0 0 | |
| 31464 4 5 1 0 0 0 | |
| 31465 4 7 1 0 0 0 | |
| 31466 5 6 2 0 0 0 | |
| 31467 5 10 1 0 0 0 | |
| 31468 6 11 1 0 0 0 | |
| 31469 7 8 2 0 0 0 | |
| 31470 7 14 1 0 0 0 | |
| 31471 8 9 1 0 0 0 | |
| 31472 8 15 1 0 0 0 | |
| 31473 9 10 2 0 0 0 | |
| 31474 9 16 1 0 0 0 | |
| 31475 10 13 1 0 0 0 | |
| 31476 11 17 1 0 0 0 | |
| 31477 11 18 1 0 0 0 | |
| 31478 12 19 1 0 0 0 | |
| 31479 12 20 1 0 0 0 | |
| 31480 M END | |
| 31481 > <Name> | |
| 31482 6-4 | |
| 31483 | |
| 31484 > <Family> | |
| 31485 G.2 | |
| 31486 | |
| 31487 > <PC_uM> | |
| 31488 0.420000 | |
| 31489 | |
| 31490 > <TG_uM> | |
| 31491 N/A | |
| 31492 | |
| 31493 > <RL_uM> | |
| 31494 3.900000 | |
| 31495 | |
| 31496 > <set> | |
| 31497 0 | |
| 31498 | |
| 31499 $$$$ | |
| 31500 6-5 | |
| 31501 Cerius2 12180216033D 1 1.00000 | |
| 31502 Structure written by MMmdl. | |
| 31503 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 31504 -1.9820 0.2785 0.0410 N 0 0 0 0 0 0 | |
| 31505 -1.8950 -1.0457 0.0091 C 0 0 0 0 0 0 | |
| 31506 -0.7484 -1.7169 -0.0240 N 0 0 0 0 0 0 | |
| 31507 0.3922 -1.0181 -0.0252 C 0 0 0 0 0 0 | |
| 31508 0.4464 0.3838 0.0066 C 0 0 0 0 0 0 | |
| 31509 -0.8341 0.9812 0.0399 C 0 0 0 0 0 0 | |
| 31510 1.5713 -1.7516 -0.0604 C 0 0 0 0 0 0 | |
| 31511 2.8249 -1.1444 -0.0653 C 0 0 0 0 0 0 | |
| 31512 2.9103 0.2373 -0.0342 C 0 0 0 0 0 0 | |
| 31513 1.7403 1.0028 0.0015 C 0 0 0 0 0 0 | |
| 31514 -1.0214 2.3593 0.0741 N 0 0 0 0 0 0 | |
| 31515 -3.0503 -1.7634 0.0101 N 0 0 0 0 0 0 | |
| 31516 2.0109 2.8894 0.0420 Br 0 0 0 0 0 0 | |
| 31517 1.5198 -2.8399 -0.0850 H 0 0 0 0 0 0 | |
| 31518 3.7272 -1.7518 -0.0932 H 0 0 0 0 0 0 | |
| 31519 3.8916 0.7083 -0.0380 H 0 0 0 0 0 0 | |
| 31520 -0.6247 2.7998 0.9031 H 0 0 0 0 0 0 | |
| 31521 -0.6505 2.8373 -0.7460 H 0 0 0 0 0 0 | |
| 31522 -3.0138 -2.7717 -0.0140 H 0 0 0 0 0 0 | |
| 31523 -3.9376 -1.2829 0.0342 H 0 0 0 0 0 0 | |
| 31524 1 2 2 0 0 0 | |
| 31525 1 6 1 0 0 0 | |
| 31526 2 3 1 0 0 0 | |
| 31527 2 12 1 0 0 0 | |
| 31528 3 4 2 0 0 0 | |
| 31529 4 5 1 0 0 0 | |
| 31530 4 7 1 0 0 0 | |
| 31531 5 6 2 0 0 0 | |
| 31532 5 10 1 0 0 0 | |
| 31533 6 11 1 0 0 0 | |
| 31534 7 8 2 0 0 0 | |
| 31535 7 14 1 0 0 0 | |
| 31536 8 9 1 0 0 0 | |
| 31537 8 15 1 0 0 0 | |
| 31538 9 10 2 0 0 0 | |
| 31539 9 16 1 0 0 0 | |
| 31540 10 13 1 0 0 0 | |
| 31541 11 17 1 0 0 0 | |
| 31542 11 18 1 0 0 0 | |
| 31543 12 19 1 0 0 0 | |
| 31544 12 20 1 0 0 0 | |
| 31545 M END | |
| 31546 > <Name> | |
| 31547 6-5 | |
| 31548 | |
| 31549 > <Family> | |
| 31550 G.2 | |
| 31551 | |
| 31552 > <PC_uM> | |
| 31553 0.280000 | |
| 31554 | |
| 31555 > <TG_uM> | |
| 31556 N/A | |
| 31557 | |
| 31558 > <RL_uM> | |
| 31559 2.300000 | |
| 31560 | |
| 31561 > <set> | |
| 31562 0 | |
| 31563 | |
| 31564 $$$$ | |
| 31565 6-6 | |
| 31566 Cerius2 12180216033D 1 1.00000 | |
| 31567 Structure written by MMmdl. | |
| 31568 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 31569 -1.9882 0.2069 0.0407 N 0 0 0 0 0 0 | |
| 31570 -1.8945 -1.1159 0.0093 C 0 0 0 0 0 0 | |
| 31571 -0.7443 -1.7791 -0.0234 N 0 0 0 0 0 0 | |
| 31572 0.3920 -1.0740 -0.0249 C 0 0 0 0 0 0 | |
| 31573 0.4444 0.3293 0.0061 C 0 0 0 0 0 0 | |
| 31574 -0.8438 0.9161 0.0391 C 0 0 0 0 0 0 | |
| 31575 1.5688 -1.8102 -0.0596 C 0 0 0 0 0 0 | |
| 31576 2.8236 -1.2077 -0.0652 C 0 0 0 0 0 0 | |
| 31577 2.9134 0.1733 -0.0353 C 0 0 0 0 0 0 | |
| 31578 1.7445 0.9447 0.0000 C 0 0 0 0 0 0 | |
| 31579 -1.0462 2.2910 0.0732 N 0 0 0 0 0 0 | |
| 31580 -3.0456 -1.8403 0.0107 N 0 0 0 0 0 0 | |
| 31581 2.0895 3.0302 0.0418 I 0 0 0 0 0 0 | |
| 31582 1.5147 -2.8986 -0.0835 H 0 0 0 0 0 0 | |
| 31583 3.7239 -1.8182 -0.0928 H 0 0 0 0 0 0 | |
| 31584 3.8998 0.6338 -0.0400 H 0 0 0 0 0 0 | |
| 31585 -0.6550 2.7359 0.9024 H 0 0 0 0 0 0 | |
| 31586 -0.6808 2.7730 -0.7470 H 0 0 0 0 0 0 | |
| 31587 -3.0032 -2.8484 -0.0127 H 0 0 0 0 0 0 | |
| 31588 -3.9356 -1.3649 0.0351 H 0 0 0 0 0 0 | |
| 31589 1 2 2 0 0 0 | |
| 31590 1 6 1 0 0 0 | |
| 31591 2 3 1 0 0 0 | |
| 31592 2 12 1 0 0 0 | |
| 31593 3 4 2 0 0 0 | |
| 31594 4 5 1 0 0 0 | |
| 31595 4 7 1 0 0 0 | |
| 31596 5 6 2 0 0 0 | |
| 31597 5 10 1 0 0 0 | |
| 31598 6 11 1 0 0 0 | |
| 31599 7 8 2 0 0 0 | |
| 31600 7 14 1 0 0 0 | |
| 31601 8 9 1 0 0 0 | |
| 31602 8 15 1 0 0 0 | |
| 31603 9 10 2 0 0 0 | |
| 31604 9 16 1 0 0 0 | |
| 31605 10 13 1 0 0 0 | |
| 31606 11 17 1 0 0 0 | |
| 31607 11 18 1 0 0 0 | |
| 31608 12 19 1 0 0 0 | |
| 31609 12 20 1 0 0 0 | |
| 31610 M END | |
| 31611 > <Name> | |
| 31612 6-6 | |
| 31613 | |
| 31614 > <Family> | |
| 31615 G.2 | |
| 31616 | |
| 31617 > <PC_uM> | |
| 31618 0.520000 | |
| 31619 | |
| 31620 > <TG_uM> | |
| 31621 N/A | |
| 31622 | |
| 31623 > <RL_uM> | |
| 31624 2.400000 | |
| 31625 | |
| 31626 > <set> | |
| 31627 0 | |
| 31628 | |
| 31629 $$$$ | |
| 31630 6-7 | |
| 31631 Cerius2 12180216033D 1 1.00000 | |
| 31632 Structure written by MMmdl. | |
| 31633 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 31634 -2.0446 -0.2578 -0.5980 N 0 0 0 0 0 0 | |
| 31635 -1.9430 -1.5717 -0.7738 C 0 0 0 0 0 0 | |
| 31636 -0.7941 -2.2426 -0.7676 N 0 0 0 0 0 0 | |
| 31637 0.3356 -1.5511 -0.5753 C 0 0 0 0 0 0 | |
| 31638 0.3689 -0.1629 -0.3869 C 0 0 0 0 0 0 | |
| 31639 -0.9064 0.4350 -0.4162 C 0 0 0 0 0 0 | |
| 31640 1.5265 -2.2624 -0.5638 C 0 0 0 0 0 0 | |
| 31641 2.7575 -1.6374 -0.3735 C 0 0 0 0 0 0 | |
| 31642 2.8134 -0.2615 -0.1929 C 0 0 0 0 0 0 | |
| 31643 1.6348 0.4886 -0.1989 C 0 0 0 0 0 0 | |
| 31644 -1.0984 1.7813 -0.1782 N 0 0 0 0 0 0 | |
| 31645 -3.0882 -2.2793 -0.9690 N 0 0 0 0 0 0 | |
| 31646 1.6104 1.8555 -0.0498 O 0 0 0 0 0 0 | |
| 31647 2.8490 2.5211 0.1906 C 0 0 0 0 0 0 | |
| 31648 1.5043 -3.3421 -0.7076 H 0 0 0 0 0 0 | |
| 31649 3.6723 -2.2274 -0.3710 H 0 0 0 0 0 0 | |
| 31650 3.7918 0.1905 -0.0559 H 0 0 0 0 0 0 | |
| 31651 -0.3402 2.4217 -0.3956 H 0 0 0 0 0 0 | |
| 31652 -2.0447 2.1374 -0.2504 H 0 0 0 0 0 0 | |
| 31653 -3.0427 -3.2785 -1.1035 H 0 0 0 0 0 0 | |
| 31654 -3.9767 -1.8007 -0.9773 H 0 0 0 0 0 0 | |
| 31655 2.6338 3.5869 0.3136 H 0 0 0 0 0 0 | |
| 31656 3.5242 2.4145 -0.6645 H 0 0 0 0 0 0 | |
| 31657 3.3146 2.1664 1.1159 H 0 0 0 0 0 0 | |
| 31658 1 2 2 0 0 0 | |
| 31659 1 6 1 0 0 0 | |
| 31660 2 3 1 0 0 0 | |
| 31661 2 12 1 0 0 0 | |
| 31662 3 4 2 0 0 0 | |
| 31663 4 5 1 0 0 0 | |
| 31664 4 7 1 0 0 0 | |
| 31665 5 6 2 0 0 0 | |
| 31666 5 10 1 0 0 0 | |
| 31667 6 11 1 0 0 0 | |
| 31668 7 8 2 0 0 0 | |
| 31669 7 15 1 0 0 0 | |
| 31670 8 9 1 0 0 0 | |
| 31671 8 16 1 0 0 0 | |
| 31672 9 10 2 0 0 0 | |
| 31673 9 17 1 0 0 0 | |
| 31674 10 13 1 0 0 0 | |
| 31675 11 18 1 0 0 0 | |
| 31676 11 19 1 0 0 0 | |
| 31677 12 20 1 0 0 0 | |
| 31678 12 21 1 0 0 0 | |
| 31679 13 14 1 0 0 0 | |
| 31680 14 22 1 0 0 0 | |
| 31681 14 23 1 0 0 0 | |
| 31682 14 24 1 0 0 0 | |
| 31683 M END | |
| 31684 > <Name> | |
| 31685 6-7 | |
| 31686 | |
| 31687 > <Family> | |
| 31688 G.2 | |
| 31689 | |
| 31690 > <PC_uM> | |
| 31691 4.500000 | |
| 31692 | |
| 31693 > <TG_uM> | |
| 31694 0.480000 | |
| 31695 | |
| 31696 > <RL_uM> | |
| 31697 1.200000 | |
| 31698 | |
| 31699 > <set> | |
| 31700 0 | |
| 31701 | |
| 31702 $$$$ | |
| 31703 6-8 | |
| 31704 Cerius2 12180216033D 1 1.00000 | |
| 31705 Structure written by MMmdl. | |
| 31706 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| 31707 -2.0477 -0.7003 -0.6974 N 0 0 0 0 0 0 | |
| 31708 -1.9443 -2.0184 -0.8372 C 0 0 0 0 0 0 | |
| 31709 -0.7971 -2.6905 -0.7860 N 0 0 0 0 0 0 | |
| 31710 0.3281 -1.9965 -0.5765 C 0 0 0 0 0 0 | |
| 31711 0.3570 -0.6062 -0.4038 C 0 0 0 0 0 0 | |
| 31712 -0.9163 -0.0078 -0.4765 C 0 0 0 0 0 0 | |
| 31713 1.5189 -2.7066 -0.5317 C 0 0 0 0 0 0 | |
| 31714 2.7445 -2.0791 -0.3167 C 0 0 0 0 0 0 | |
| 31715 2.7942 -0.7031 -0.1351 C 0 0 0 0 0 0 | |
| 31716 1.6154 0.0456 -0.1730 C 0 0 0 0 0 0 | |
| 31717 -1.0965 1.3590 -0.4060 N 0 0 0 0 0 0 | |
| 31718 -3.0848 -2.7283 -1.0507 N 0 0 0 0 0 0 | |
| 31719 1.5787 1.4061 0.0210 O 0 0 0 0 0 0 | |
| 31720 2.8197 2.0947 0.2000 C 0 0 0 0 0 0 | |
| 31721 2.5116 3.5738 0.3469 C 0 0 0 0 0 0 | |
| 31722 1.5009 -3.7874 -0.6678 H 0 0 0 0 0 0 | |
| 31723 3.6593 -2.6683 -0.2870 H 0 0 0 0 0 0 | |
| 31724 3.7669 -0.2514 0.0385 H 0 0 0 0 0 0 | |
| 31725 -0.4088 1.9100 0.0995 H 0 0 0 0 0 0 | |
| 31726 -2.0477 1.7076 -0.4331 H 0 0 0 0 0 0 | |
| 31727 -3.0375 -3.7303 -1.1624 H 0 0 0 0 0 0 | |
| 31728 -3.9713 -2.2484 -1.0974 H 0 0 0 0 0 0 | |
| 31729 3.4655 1.9486 -0.6734 H 0 0 0 0 0 0 | |
| 31730 3.3206 1.7418 1.1085 H 0 0 0 0 0 0 | |
| 31731 3.4294 4.1514 0.4884 H 0 0 0 0 0 0 | |
| 31732 1.8493 3.7465 1.2017 H 0 0 0 0 0 0 | |
| 31733 1.9905 3.9488 -0.5403 H 0 0 0 0 0 0 | |
| 31734 1 2 2 0 0 0 | |
| 31735 1 6 1 0 0 0 | |
| 31736 2 3 1 0 0 0 | |
| 31737 2 12 1 0 0 0 | |
| 31738 3 4 2 0 0 0 | |
| 31739 4 5 1 0 0 0 | |
| 31740 4 7 1 0 0 0 | |
| 31741 5 6 2 0 0 0 | |
| 31742 5 10 1 0 0 0 | |
| 31743 6 11 1 0 0 0 | |
| 31744 7 8 2 0 0 0 | |
| 31745 7 16 1 0 0 0 | |
| 31746 8 9 1 0 0 0 | |
| 31747 8 17 1 0 0 0 | |
| 31748 9 10 2 0 0 0 | |
| 31749 9 18 1 0 0 0 | |
| 31750 10 13 1 0 0 0 | |
| 31751 11 19 1 0 0 0 | |
| 31752 11 20 1 0 0 0 | |
| 31753 12 21 1 0 0 0 | |
| 31754 12 22 1 0 0 0 | |
| 31755 13 14 1 0 0 0 | |
| 31756 14 15 1 0 0 0 | |
| 31757 14 23 1 0 0 0 | |
| 31758 14 24 1 0 0 0 | |
| 31759 15 25 1 0 0 0 | |
| 31760 15 26 1 0 0 0 | |
| 31761 15 27 1 0 0 0 | |
| 31762 M END | |
| 31763 > <Name> | |
| 31764 6-8 | |
| 31765 | |
| 31766 > <Family> | |
| 31767 G.2 | |
| 31768 | |
| 31769 > <PC_uM> | |
| 31770 4.700000 | |
| 31771 | |
| 31772 > <TG_uM> | |
| 31773 8.700000 | |
| 31774 | |
| 31775 > <RL_uM> | |
| 31776 11.000000 | |
| 31777 | |
| 31778 > <set> | |
| 31779 1 | |
| 31780 | |
| 31781 $$$$ | |
| 31782 6-9 | |
| 31783 Cerius2 12180216033D 1 1.00000 | |
| 31784 Structure written by MMmdl. | |
| 31785 30 31 0 0 0 0 0 0 0 0999 V2000 | |
| 31786 -2.1843 -1.3906 -1.4041 N 0 0 0 0 0 0 | |
| 31787 -2.0524 -2.6998 -1.5946 C 0 0 0 0 0 0 | |
| 31788 -0.8994 -3.3581 -1.5084 N 0 0 0 0 0 0 | |
| 31789 0.2012 -2.6594 -1.2052 C 0 0 0 0 0 0 | |
| 31790 0.1983 -1.2782 -0.9692 C 0 0 0 0 0 0 | |
| 31791 -1.0780 -0.6938 -1.0894 C 0 0 0 0 0 0 | |
| 31792 1.3987 -3.3549 -1.1253 C 0 0 0 0 0 0 | |
| 31793 2.6004 -2.7214 -0.8139 C 0 0 0 0 0 0 | |
| 31794 2.6179 -1.3548 -0.5669 C 0 0 0 0 0 0 | |
| 31795 1.4309 -0.6215 -0.6358 C 0 0 0 0 0 0 | |
| 31796 -1.2822 0.6665 -0.9722 N 0 0 0 0 0 0 | |
| 31797 -3.1681 -3.4151 -1.9012 N 0 0 0 0 0 0 | |
| 31798 1.3607 0.7280 -0.3823 O 0 0 0 0 0 0 | |
| 31799 2.5697 1.4159 -0.0443 C 0 0 0 0 0 0 | |
| 31800 2.2175 2.8829 0.1832 C 0 0 0 0 0 0 | |
| 31801 3.4370 3.7069 0.5550 C 0 0 0 0 0 0 | |
| 31802 1.4052 -4.4284 -1.3112 H 0 0 0 0 0 0 | |
| 31803 3.5218 -3.2988 -0.7607 H 0 0 0 0 0 0 | |
| 31804 3.5724 -0.8981 -0.3207 H 0 0 0 0 0 0 | |
| 31805 -0.6314 1.2046 -0.4075 H 0 0 0 0 0 0 | |
| 31806 -2.2351 1.0046 -1.0396 H 0 0 0 0 0 0 | |
| 31807 -3.0989 -4.4107 -2.0524 H 0 0 0 0 0 0 | |
| 31808 -4.0586 -2.9457 -1.9744 H 0 0 0 0 0 0 | |
| 31809 3.2896 1.3363 -0.8675 H 0 0 0 0 0 0 | |
| 31810 2.9955 0.9962 0.8747 H 0 0 0 0 0 0 | |
| 31811 1.4605 2.9605 0.9729 H 0 0 0 0 0 0 | |
| 31812 1.7522 3.2933 -0.7211 H 0 0 0 0 0 0 | |
| 31813 3.1545 4.7525 0.7126 H 0 0 0 0 0 0 | |
| 31814 4.1897 3.6739 -0.2391 H 0 0 0 0 0 0 | |
| 31815 3.8942 3.3362 1.4779 H 0 0 0 0 0 0 | |
| 31816 1 2 2 0 0 0 | |
| 31817 1 6 1 0 0 0 | |
| 31818 2 3 1 0 0 0 | |
| 31819 2 12 1 0 0 0 | |
| 31820 3 4 2 0 0 0 | |
| 31821 4 5 1 0 0 0 | |
| 31822 4 7 1 0 0 0 | |
| 31823 5 6 2 0 0 0 | |
| 31824 5 10 1 0 0 0 | |
| 31825 6 11 1 0 0 0 | |
| 31826 7 8 2 0 0 0 | |
| 31827 7 17 1 0 0 0 | |
| 31828 8 9 1 0 0 0 | |
| 31829 8 18 1 0 0 0 | |
| 31830 9 10 2 0 0 0 | |
| 31831 9 19 1 0 0 0 | |
| 31832 10 13 1 0 0 0 | |
| 31833 11 20 1 0 0 0 | |
| 31834 11 21 1 0 0 0 | |
| 31835 12 22 1 0 0 0 | |
| 31836 12 23 1 0 0 0 | |
| 31837 13 14 1 0 0 0 | |
| 31838 14 15 1 0 0 0 | |
| 31839 14 24 1 0 0 0 | |
| 31840 14 25 1 0 0 0 | |
| 31841 15 16 1 0 0 0 | |
| 31842 15 26 1 0 0 0 | |
| 31843 15 27 1 0 0 0 | |
| 31844 16 28 1 0 0 0 | |
| 31845 16 29 1 0 0 0 | |
| 31846 16 30 1 0 0 0 | |
| 31847 M END | |
| 31848 > <Name> | |
| 31849 6-9 | |
| 31850 | |
| 31851 > <Family> | |
| 31852 G.2 | |
| 31853 | |
| 31854 > <PC_uM> | |
| 31855 0.960000 | |
| 31856 | |
| 31857 > <TG_uM> | |
| 31858 0.150000 | |
| 31859 | |
| 31860 > <RL_uM> | |
| 31861 0.120000 | |
| 31862 | |
| 31863 > <set> | |
| 31864 1 | |
| 31865 | |
| 31866 $$$$ | |
| 31867 6-10 | |
| 31868 Cerius2 12180216033D 1 1.00000 | |
| 31869 Structure written by MMmdl. | |
| 31870 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| 31871 -2.0549 -0.7249 -0.7448 N 0 0 0 0 0 0 | |
| 31872 -1.9467 -2.0404 -0.9019 C 0 0 0 0 0 0 | |
| 31873 -0.7996 -2.7111 -0.8373 N 0 0 0 0 0 0 | |
| 31874 0.3203 -2.0180 -0.5989 C 0 0 0 0 0 0 | |
| 31875 0.3449 -0.6297 -0.4084 C 0 0 0 0 0 0 | |
| 31876 -0.9294 -0.0342 -0.4910 C 0 0 0 0 0 0 | |
| 31877 1.5102 -2.7283 -0.5416 C 0 0 0 0 0 0 | |
| 31878 2.7314 -2.1031 -0.2977 C 0 0 0 0 0 0 | |
| 31879 2.7782 -0.7289 -0.1024 C 0 0 0 0 0 0 | |
| 31880 1.6006 0.0209 -0.1554 C 0 0 0 0 0 0 | |
| 31881 -1.1177 1.3309 -0.3935 N 0 0 0 0 0 0 | |
| 31882 -3.0816 -2.7489 -1.1476 N 0 0 0 0 0 0 | |
| 31883 1.5646 1.3813 0.0454 O 0 0 0 0 0 0 | |
| 31884 2.8180 2.0802 0.1690 C 0 0 0 0 0 0 | |
| 31885 2.5815 3.5791 0.2726 C 0 0 0 0 0 0 | |
| 31886 1.9629 4.0753 -0.8294 F 0 0 0 0 0 0 | |
| 31887 3.7490 4.2605 0.4094 F 0 0 0 0 0 0 | |
| 31888 1.8103 3.9001 1.3431 F 0 0 0 0 0 0 | |
| 31889 1.4950 -3.8074 -0.6901 H 0 0 0 0 0 0 | |
| 31890 3.6455 -2.6931 -0.2570 H 0 0 0 0 0 0 | |
| 31891 3.7486 -0.2821 0.0945 H 0 0 0 0 0 0 | |
| 31892 -0.4770 1.8600 0.1890 H 0 0 0 0 0 0 | |
| 31893 -2.0750 1.6628 -0.4379 H 0 0 0 0 0 0 | |
| 31894 -3.0305 -3.7491 -1.2721 H 0 0 0 0 0 0 | |
| 31895 -3.9680 -2.2696 -1.2042 H 0 0 0 0 0 0 | |
| 31896 3.4407 1.8870 -0.7119 H 0 0 0 0 0 0 | |
| 31897 3.3348 1.7457 1.0754 H 0 0 0 0 0 0 | |
| 31898 1 2 2 0 0 0 | |
| 31899 1 6 1 0 0 0 | |
| 31900 2 3 1 0 0 0 | |
| 31901 2 12 1 0 0 0 | |
| 31902 3 4 2 0 0 0 | |
| 31903 4 5 1 0 0 0 | |
| 31904 4 7 1 0 0 0 | |
| 31905 5 6 2 0 0 0 | |
| 31906 5 10 1 0 0 0 | |
| 31907 6 11 1 0 0 0 | |
| 31908 7 8 2 0 0 0 | |
| 31909 7 19 1 0 0 0 | |
| 31910 8 9 1 0 0 0 | |
| 31911 8 20 1 0 0 0 | |
| 31912 9 10 2 0 0 0 | |
| 31913 9 21 1 0 0 0 | |
| 31914 10 13 1 0 0 0 | |
| 31915 11 22 1 0 0 0 | |
| 31916 11 23 1 0 0 0 | |
| 31917 12 24 1 0 0 0 | |
| 31918 12 25 1 0 0 0 | |
| 31919 13 14 1 0 0 0 | |
| 31920 14 15 1 0 0 0 | |
| 31921 14 26 1 0 0 0 | |
| 31922 14 27 1 0 0 0 | |
| 31923 15 16 1 0 0 0 | |
| 31924 15 17 1 0 0 0 | |
| 31925 15 18 1 0 0 0 | |
| 31926 M END | |
| 31927 > <Name> | |
| 31928 6-10 | |
| 31929 | |
| 31930 > <Family> | |
| 31931 G.2 | |
| 31932 | |
| 31933 > <PC_uM> | |
| 31934 13.000000 | |
| 31935 | |
| 31936 > <TG_uM> | |
| 31937 N/A | |
| 31938 | |
| 31939 > <RL_uM> | |
| 31940 0.140000 | |
| 31941 | |
| 31942 > <set> | |
| 31943 1 | |
| 31944 | |
| 31945 $$$$ | |
| 31946 6-11 | |
| 31947 Cerius2 12180216033D 1 1.00000 | |
| 31948 Structure written by MMmdl. | |
| 31949 30 31 0 0 0 0 0 0 0 0999 V2000 | |
| 31950 -2.2713 -1.4786 -1.5067 N 0 0 0 0 0 0 | |
| 31951 -2.1315 -2.7866 -1.6975 C 0 0 0 0 0 0 | |
| 31952 -0.9800 -3.4422 -1.5797 N 0 0 0 0 0 0 | |
| 31953 0.1099 -2.7414 -1.2447 C 0 0 0 0 0 0 | |
| 31954 0.0986 -1.3602 -1.0067 C 0 0 0 0 0 0 | |
| 31955 -1.1764 -0.7802 -1.1573 C 0 0 0 0 0 0 | |
| 31956 1.3052 -3.4357 -1.1322 C 0 0 0 0 0 0 | |
| 31957 2.4971 -2.8015 -0.7875 C 0 0 0 0 0 0 | |
| 31958 2.5077 -1.4344 -0.5421 C 0 0 0 0 0 0 | |
| 31959 1.3230 -0.7012 -0.6445 C 0 0 0 0 0 0 | |
| 31960 -1.3916 0.5785 -1.0343 N 0 0 0 0 0 0 | |
| 31961 -3.2361 -3.5036 -2.0384 N 0 0 0 0 0 0 | |
| 31962 1.2489 0.6502 -0.3966 O 0 0 0 0 0 0 | |
| 31963 2.4693 1.3556 -0.0893 C 0 0 0 0 0 0 | |
| 31964 2.1645 2.8379 0.0948 C 0 0 0 0 0 0 | |
| 31965 3.4320 3.6120 0.4328 C 0 0 0 0 0 0 | |
| 31966 1.2241 2.9935 1.0798 F 0 0 0 0 0 0 | |
| 31967 1.5844 3.3323 -1.0440 F 0 0 0 0 0 0 | |
| 31968 4.3766 3.5139 -0.5422 F 0 0 0 0 0 0 | |
| 31969 4.0149 3.1779 1.5835 F 0 0 0 0 0 0 | |
| 31970 3.1873 4.9418 0.6014 F 0 0 0 0 0 0 | |
| 31971 1.3181 -4.5092 -1.3178 H 0 0 0 0 0 0 | |
| 31972 3.4166 -3.3788 -0.7076 H 0 0 0 0 0 0 | |
| 31973 3.4560 -0.9803 -0.2693 H 0 0 0 0 0 0 | |
| 31974 -0.7874 1.1053 -0.4116 H 0 0 0 0 0 0 | |
| 31975 -2.3471 0.9029 -1.1323 H 0 0 0 0 0 0 | |
| 31976 -3.1605 -4.4989 -2.1879 H 0 0 0 0 0 0 | |
| 31977 -4.1258 -3.0367 -2.1336 H 0 0 0 0 0 0 | |
| 31978 3.1733 1.2310 -0.9201 H 0 0 0 0 0 0 | |
| 31979 2.8865 0.9523 0.8405 H 0 0 0 0 0 0 | |
| 31980 1 2 2 0 0 0 | |
| 31981 1 6 1 0 0 0 | |
| 31982 2 3 1 0 0 0 | |
| 31983 2 12 1 0 0 0 | |
| 31984 3 4 2 0 0 0 | |
| 31985 4 5 1 0 0 0 | |
| 31986 4 7 1 0 0 0 | |
| 31987 5 6 2 0 0 0 | |
| 31988 5 10 1 0 0 0 | |
| 31989 6 11 1 0 0 0 | |
| 31990 7 8 2 0 0 0 | |
| 31991 7 22 1 0 0 0 | |
| 31992 8 9 1 0 0 0 | |
| 31993 8 23 1 0 0 0 | |
| 31994 9 10 2 0 0 0 | |
| 31995 9 24 1 0 0 0 | |
| 31996 10 13 1 0 0 0 | |
| 31997 11 25 1 0 0 0 | |
| 31998 11 26 1 0 0 0 | |
| 31999 12 27 1 0 0 0 | |
| 32000 12 28 1 0 0 0 | |
| 32001 13 14 1 0 0 0 | |
| 32002 14 15 1 0 0 0 | |
| 32003 14 29 1 0 0 0 | |
| 32004 14 30 1 0 0 0 | |
| 32005 15 16 1 0 0 0 | |
| 32006 15 17 1 0 0 0 | |
| 32007 15 18 1 0 0 0 | |
| 32008 16 19 1 0 0 0 | |
| 32009 16 20 1 0 0 0 | |
| 32010 16 21 1 0 0 0 | |
| 32011 M END | |
| 32012 > <Name> | |
| 32013 6-11 | |
| 32014 | |
| 32015 > <Family> | |
| 32016 G.2 | |
| 32017 | |
| 32018 > <PC_uM> | |
| 32019 54.000000 | |
| 32020 | |
| 32021 > <TG_uM> | |
| 32022 N/A | |
| 32023 | |
| 32024 > <RL_uM> | |
| 32025 0.410000 | |
| 32026 | |
| 32027 > <set> | |
| 32028 2 | |
| 32029 | |
| 32030 $$$$ | |
| 32031 6-12 | |
| 32032 Cerius2 12180216033D 1 1.00000 | |
| 32033 Structure written by MMmdl. | |
| 32034 33 34 0 0 0 0 0 0 0 0999 V2000 | |
| 32035 -2.3374 -1.6159 -2.3998 N 0 0 0 0 0 0 | |
| 32036 -2.1529 -2.9197 -2.5818 C 0 0 0 0 0 0 | |
| 32037 -1.0114 -3.5566 -2.3350 N 0 0 0 0 0 0 | |
| 32038 0.0198 -2.8402 -1.8713 C 0 0 0 0 0 0 | |
| 32039 -0.0435 -1.4613 -1.6281 C 0 0 0 0 0 0 | |
| 32040 -1.3030 -0.9020 -1.9214 C 0 0 0 0 0 0 | |
| 32041 1.2059 -3.5152 -1.6247 C 0 0 0 0 0 0 | |
| 32042 2.3380 -2.8641 -1.1388 C 0 0 0 0 0 0 | |
| 32043 2.2959 -1.4992 -0.8851 C 0 0 0 0 0 0 | |
| 32044 1.1190 -0.7846 -1.1224 C 0 0 0 0 0 0 | |
| 32045 -1.5560 0.4514 -1.8146 N 0 0 0 0 0 0 | |
| 32046 -3.1975 -3.6522 -3.0536 N 0 0 0 0 0 0 | |
| 32047 0.9944 0.5642 -0.8796 O 0 0 0 0 0 0 | |
| 32048 2.1575 1.2861 -0.4227 C 0 0 0 0 0 0 | |
| 32049 1.8072 2.7702 -0.2897 C 0 0 0 0 0 0 | |
| 32050 2.9781 3.6733 0.0586 C 0 0 0 0 0 0 | |
| 32051 0.7948 2.9176 0.6192 F 0 0 0 0 0 0 | |
| 32052 1.2689 3.1907 -1.4851 F 0 0 0 0 0 0 | |
| 32053 3.9448 3.5887 -0.9117 F 0 0 0 0 0 0 | |
| 32054 2.5585 4.9845 0.0272 F 0 0 0 0 0 0 | |
| 32055 3.5647 3.3596 1.4223 C 0 0 0 0 0 0 | |
| 32056 2.6519 3.4485 2.4250 F 0 0 0 0 0 0 | |
| 32057 4.5712 4.2229 1.7431 F 0 0 0 0 0 0 | |
| 32058 4.1040 2.1140 1.4917 F 0 0 0 0 0 0 | |
| 32059 1.2593 -4.5867 -1.8143 H 0 0 0 0 0 0 | |
| 32060 3.2518 -3.4267 -0.9557 H 0 0 0 0 0 0 | |
| 32061 3.1978 -1.0325 -0.4996 H 0 0 0 0 0 0 | |
| 32062 -1.0383 0.9837 -1.1229 H 0 0 0 0 0 0 | |
| 32063 -2.5001 0.7588 -2.0197 H 0 0 0 0 0 0 | |
| 32064 -3.0868 -4.6443 -3.2020 H 0 0 0 0 0 0 | |
| 32065 -4.0775 -3.1991 -3.2505 H 0 0 0 0 0 0 | |
| 32066 2.9644 1.1696 -1.1547 H 0 0 0 0 0 0 | |
| 32067 2.4436 0.8816 0.5524 H 0 0 0 0 0 0 | |
| 32068 1 2 2 0 0 0 | |
| 32069 1 6 1 0 0 0 | |
| 32070 2 3 1 0 0 0 | |
| 32071 2 12 1 0 0 0 | |
| 32072 3 4 2 0 0 0 | |
| 32073 4 5 1 0 0 0 | |
| 32074 4 7 1 0 0 0 | |
| 32075 5 6 2 0 0 0 | |
| 32076 5 10 1 0 0 0 | |
| 32077 6 11 1 0 0 0 | |
| 32078 7 8 2 0 0 0 | |
| 32079 7 25 1 0 0 0 | |
| 32080 8 9 1 0 0 0 | |
| 32081 8 26 1 0 0 0 | |
| 32082 9 10 2 0 0 0 | |
| 32083 9 27 1 0 0 0 | |
| 32084 10 13 1 0 0 0 | |
| 32085 11 28 1 0 0 0 | |
| 32086 11 29 1 0 0 0 | |
| 32087 12 30 1 0 0 0 | |
| 32088 12 31 1 0 0 0 | |
| 32089 13 14 1 0 0 0 | |
| 32090 14 15 1 0 0 0 | |
| 32091 14 32 1 0 0 0 | |
| 32092 14 33 1 0 0 0 | |
| 32093 15 16 1 0 0 0 | |
| 32094 15 17 1 0 0 0 | |
| 32095 15 18 1 0 0 0 | |
| 32096 16 19 1 0 0 0 | |
| 32097 16 20 1 0 0 0 | |
| 32098 16 21 1 0 0 0 | |
| 32099 21 22 1 0 0 0 | |
| 32100 21 23 1 0 0 0 | |
| 32101 21 24 1 0 0 0 | |
| 32102 M END | |
| 32103 > <Name> | |
| 32104 6-12 | |
| 32105 | |
| 32106 > <Family> | |
| 32107 G.2 | |
| 32108 | |
| 32109 > <PC_uM> | |
| 32110 71.000000 | |
| 32111 | |
| 32112 > <TG_uM> | |
| 32113 N/A | |
| 32114 | |
| 32115 > <RL_uM> | |
| 32116 6.100000 | |
| 32117 | |
| 32118 > <set> | |
| 32119 0 | |
| 32120 | |
| 32121 $$$$ | |
| 32122 6-13 | |
| 32123 Cerius2 12180216033D 1 1.00000 | |
| 32124 Structure written by MMmdl. | |
| 32125 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 32126 -1.9806 -0.2385 -0.7299 N 0 0 0 0 0 0 | |
| 32127 -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 | |
| 32128 -0.7535 -2.2379 -0.7857 N 0 0 0 0 0 0 | |
| 32129 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 | |
| 32130 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 | |
| 32131 -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 | |
| 32132 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 | |
| 32133 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 | |
| 32134 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 | |
| 32135 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 | |
| 32136 -1.0121 1.8402 -0.7119 N 0 0 0 0 0 0 | |
| 32137 -3.0550 -2.2773 -0.7271 N 0 0 0 0 0 0 | |
| 32138 2.0075 2.2671 -0.8363 S 0 0 0 0 0 0 | |
| 32139 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 | |
| 32140 1.5070 -3.3698 -0.8573 H 0 0 0 0 0 0 | |
| 32141 3.7173 -2.2912 -0.9158 H 0 0 0 0 0 0 | |
| 32142 3.8968 0.1617 -0.9058 H 0 0 0 0 0 0 | |
| 32143 -0.6384 2.2652 0.1357 H 0 0 0 0 0 0 | |
| 32144 -0.5885 2.3197 -1.5064 H 0 0 0 0 0 0 | |
| 32145 -3.0216 -3.2859 -0.7399 H 0 0 0 0 0 0 | |
| 32146 -3.9406 -1.7939 -0.6981 H 0 0 0 0 0 0 | |
| 32147 2.7883 3.5450 1.0473 H 0 0 0 0 0 0 | |
| 32148 3.5817 1.9590 0.9893 H 0 0 0 0 0 0 | |
| 32149 1.9031 2.1009 1.5804 H 0 0 0 0 0 0 | |
| 32150 1 2 2 0 0 0 | |
| 32151 1 6 1 0 0 0 | |
| 32152 2 3 1 0 0 0 | |
| 32153 2 12 1 0 0 0 | |
| 32154 3 4 2 0 0 0 | |
| 32155 4 5 1 0 0 0 | |
| 32156 4 7 1 0 0 0 | |
| 32157 5 6 2 0 0 0 | |
| 32158 5 10 1 0 0 0 | |
| 32159 6 11 1 0 0 0 | |
| 32160 7 8 2 0 0 0 | |
| 32161 7 15 1 0 0 0 | |
| 32162 8 9 1 0 0 0 | |
| 32163 8 16 1 0 0 0 | |
| 32164 9 10 2 0 0 0 | |
| 32165 9 17 1 0 0 0 | |
| 32166 10 13 1 0 0 0 | |
| 32167 11 18 1 0 0 0 | |
| 32168 11 19 1 0 0 0 | |
| 32169 12 20 1 0 0 0 | |
| 32170 12 21 1 0 0 0 | |
| 32171 13 14 1 0 0 0 | |
| 32172 14 22 1 0 0 0 | |
| 32173 14 23 1 0 0 0 | |
| 32174 14 24 1 0 0 0 | |
| 32175 M END | |
| 32176 > <Name> | |
| 32177 6-13 | |
| 32178 | |
| 32179 > <Family> | |
| 32180 G.2 | |
| 32181 | |
| 32182 > <PC_uM> | |
| 32183 1.100000 | |
| 32184 | |
| 32185 > <TG_uM> | |
| 32186 N/A | |
| 32187 | |
| 32188 > <RL_uM> | |
| 32189 0.540000 | |
| 32190 | |
| 32191 > <set> | |
| 32192 2 | |
| 32193 | |
| 32194 $$$$ | |
| 32195 6-14 | |
| 32196 Cerius2 12180216033D 1 1.00000 | |
| 32197 Structure written by MMmdl. | |
| 32198 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 32199 -2.5124 0.3298 -0.0425 N 0 0 0 0 0 0 | |
| 32200 -2.4640 -1.0020 -0.0388 C 0 0 0 0 0 0 | |
| 32201 -1.3402 -1.7189 -0.0152 N 0 0 0 0 0 0 | |
| 32202 -0.1772 -1.0551 -0.0044 C 0 0 0 0 0 0 | |
| 32203 -0.1056 0.3404 -0.0063 C 0 0 0 0 0 0 | |
| 32204 -1.3448 0.9914 -0.0062 C 0 0 0 0 0 0 | |
| 32205 1.0102 -1.7771 0.0047 C 0 0 0 0 0 0 | |
| 32206 2.2616 -1.1503 0.0065 C 0 0 0 0 0 0 | |
| 32207 2.3474 0.2396 -0.0033 C 0 0 0 0 0 0 | |
| 32208 1.1617 0.9811 -0.0107 C 0 0 0 0 0 0 | |
| 32209 -1.4513 2.3713 -0.0370 N 0 0 0 0 0 0 | |
| 32210 -3.6436 -1.6797 -0.0612 N 0 0 0 0 0 0 | |
| 32211 3.6747 0.9383 -0.0076 C 0 0 0 0 0 0 | |
| 32212 0.9697 -2.8656 0.0083 H 0 0 0 0 0 0 | |
| 32213 3.1616 -1.7640 0.0126 H 0 0 0 0 0 0 | |
| 32214 1.2185 2.0689 -0.0249 H 0 0 0 0 0 0 | |
| 32215 -0.7973 2.9167 0.5153 H 0 0 0 0 0 0 | |
| 32216 -2.4022 2.7289 -0.0381 H 0 0 0 0 0 0 | |
| 32217 -3.6412 -2.6890 -0.0597 H 0 0 0 0 0 0 | |
| 32218 -4.5137 -1.1687 -0.0802 H 0 0 0 0 0 0 | |
| 32219 3.7723 1.5566 -0.9057 H 0 0 0 0 0 0 | |
| 32220 4.5045 0.2238 0.0004 H 0 0 0 0 0 0 | |
| 32221 3.7694 1.5730 0.8793 H 0 0 0 0 0 0 | |
| 32222 1 2 2 0 0 0 | |
| 32223 1 6 1 0 0 0 | |
| 32224 2 3 1 0 0 0 | |
| 32225 2 12 1 0 0 0 | |
| 32226 3 4 2 0 0 0 | |
| 32227 4 5 1 0 0 0 | |
| 32228 4 7 1 0 0 0 | |
| 32229 5 6 2 0 0 0 | |
| 32230 5 10 1 0 0 0 | |
| 32231 6 11 1 0 0 0 | |
| 32232 7 8 2 0 0 0 | |
| 32233 7 14 1 0 0 0 | |
| 32234 8 9 1 0 0 0 | |
| 32235 8 15 1 0 0 0 | |
| 32236 9 10 2 0 0 0 | |
| 32237 9 13 1 0 0 0 | |
| 32238 10 16 1 0 0 0 | |
| 32239 11 17 1 0 0 0 | |
| 32240 11 18 1 0 0 0 | |
| 32241 12 19 1 0 0 0 | |
| 32242 12 20 1 0 0 0 | |
| 32243 13 21 1 0 0 0 | |
| 32244 13 22 1 0 0 0 | |
| 32245 13 23 1 0 0 0 | |
| 32246 M END | |
| 32247 > <Name> | |
| 32248 6-14 | |
| 32249 | |
| 32250 > <Family> | |
| 32251 G.2 | |
| 32252 | |
| 32253 > <PC_uM> | |
| 32254 20.000000 | |
| 32255 | |
| 32256 > <TG_uM> | |
| 32257 N/A | |
| 32258 | |
| 32259 > <RL_uM> | |
| 32260 55.000000 | |
| 32261 | |
| 32262 > <set> | |
| 32263 1 | |
| 32264 | |
| 32265 $$$$ | |
| 32266 6-15 | |
| 32267 Cerius2 12180216033D 1 1.00000 | |
| 32268 Structure written by MMmdl. | |
| 32269 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 32270 -2.6008 0.3246 -0.0643 N 0 0 0 0 0 0 | |
| 32271 -2.5535 -1.0072 -0.0615 C 0 0 0 0 0 0 | |
| 32272 -1.4301 -1.7246 -0.0346 N 0 0 0 0 0 0 | |
| 32273 -0.2670 -1.0617 -0.0195 C 0 0 0 0 0 0 | |
| 32274 -0.1938 0.3338 -0.0198 C 0 0 0 0 0 0 | |
| 32275 -1.4330 0.9852 -0.0231 C 0 0 0 0 0 0 | |
| 32276 0.9206 -1.7839 -0.0077 C 0 0 0 0 0 0 | |
| 32277 2.1738 -1.1572 -0.0026 C 0 0 0 0 0 0 | |
| 32278 2.2664 0.2355 -0.0115 C 0 0 0 0 0 0 | |
| 32279 1.0753 0.9748 -0.0206 C 0 0 0 0 0 0 | |
| 32280 -1.5374 2.3653 -0.0520 N 0 0 0 0 0 0 | |
| 32281 -3.7334 -1.6842 -0.0887 N 0 0 0 0 0 0 | |
| 32282 3.5996 0.9406 -0.0131 C 0 0 0 0 0 0 | |
| 32283 3.7695 1.7578 1.0704 F 0 0 0 0 0 0 | |
| 32284 3.7751 1.7427 -1.1069 F 0 0 0 0 0 0 | |
| 32285 4.6775 0.0989 -0.0046 F 0 0 0 0 0 0 | |
| 32286 0.8796 -2.8725 -0.0052 H 0 0 0 0 0 0 | |
| 32287 3.0728 -1.7731 0.0051 H 0 0 0 0 0 0 | |
| 32288 1.1317 2.0633 -0.0341 H 0 0 0 0 0 0 | |
| 32289 -0.8902 2.9091 0.5096 H 0 0 0 0 0 0 | |
| 32290 -2.4885 2.7225 -0.0589 H 0 0 0 0 0 0 | |
| 32291 -3.7315 -2.6935 -0.0881 H 0 0 0 0 0 0 | |
| 32292 -4.6031 -1.1726 -0.1104 H 0 0 0 0 0 0 | |
| 32293 1 2 2 0 0 0 | |
| 32294 1 6 1 0 0 0 | |
| 32295 2 3 1 0 0 0 | |
| 32296 2 12 1 0 0 0 | |
| 32297 3 4 2 0 0 0 | |
| 32298 4 5 1 0 0 0 | |
| 32299 4 7 1 0 0 0 | |
| 32300 5 6 2 0 0 0 | |
| 32301 5 10 1 0 0 0 | |
| 32302 6 11 1 0 0 0 | |
| 32303 7 8 2 0 0 0 | |
| 32304 7 17 1 0 0 0 | |
| 32305 8 9 1 0 0 0 | |
| 32306 8 18 1 0 0 0 | |
| 32307 9 10 2 0 0 0 | |
| 32308 9 13 1 0 0 0 | |
| 32309 10 19 1 0 0 0 | |
| 32310 11 20 1 0 0 0 | |
| 32311 11 21 1 0 0 0 | |
| 32312 12 22 1 0 0 0 | |
| 32313 12 23 1 0 0 0 | |
| 32314 13 14 1 0 0 0 | |
| 32315 13 15 1 0 0 0 | |
| 32316 13 16 1 0 0 0 | |
| 32317 M END | |
| 32318 > <Name> | |
| 32319 6-15 | |
| 32320 | |
| 32321 > <Family> | |
| 32322 G.2 | |
| 32323 | |
| 32324 > <PC_uM> | |
| 32325 2.700000 | |
| 32326 | |
| 32327 > <TG_uM> | |
| 32328 3.100000 | |
| 32329 | |
| 32330 > <RL_uM> | |
| 32331 4.100000 | |
| 32332 | |
| 32333 > <set> | |
| 32334 0 | |
| 32335 | |
| 32336 $$$$ | |
| 32337 6-16 | |
| 32338 Cerius2 12180216033D 1 1.00000 | |
| 32339 Structure written by MMmdl. | |
| 32340 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32341 -1.9914 0.3358 -0.0484 N 0 0 0 0 0 0 | |
| 32342 -1.9548 -0.9966 -0.0434 C 0 0 0 0 0 0 | |
| 32343 -0.8372 -1.7236 -0.0203 N 0 0 0 0 0 0 | |
| 32344 0.3310 -1.0711 -0.0110 C 0 0 0 0 0 0 | |
| 32345 0.4133 0.3267 -0.0138 C 0 0 0 0 0 0 | |
| 32346 -0.8189 0.9882 -0.0137 C 0 0 0 0 0 0 | |
| 32347 1.5133 -1.8057 -0.0027 C 0 0 0 0 0 0 | |
| 32348 2.7668 -1.1867 -0.0028 C 0 0 0 0 0 0 | |
| 32349 2.8387 0.1954 -0.0133 C 0 0 0 0 0 0 | |
| 32350 1.6813 0.9596 -0.0196 C 0 0 0 0 0 0 | |
| 32351 -0.9125 2.3685 -0.0470 N 0 0 0 0 0 0 | |
| 32352 -3.1403 -1.6639 -0.0641 N 0 0 0 0 0 0 | |
| 32353 4.0340 0.7992 -0.0184 F 0 0 0 0 0 0 | |
| 32354 1.4642 -2.8935 0.0014 H 0 0 0 0 0 0 | |
| 32355 3.6757 -1.7813 0.0025 H 0 0 0 0 0 0 | |
| 32356 1.7691 2.0420 -0.0337 H 0 0 0 0 0 0 | |
| 32357 -0.2548 2.9106 0.5042 H 0 0 0 0 0 0 | |
| 32358 -1.8603 2.7347 -0.0495 H 0 0 0 0 0 0 | |
| 32359 -3.1467 -2.6731 -0.0616 H 0 0 0 0 0 0 | |
| 32360 -4.0059 -1.1453 -0.0823 H 0 0 0 0 0 0 | |
| 32361 1 2 2 0 0 0 | |
| 32362 1 6 1 0 0 0 | |
| 32363 2 3 1 0 0 0 | |
| 32364 2 12 1 0 0 0 | |
| 32365 3 4 2 0 0 0 | |
| 32366 4 5 1 0 0 0 | |
| 32367 4 7 1 0 0 0 | |
| 32368 5 6 2 0 0 0 | |
| 32369 5 10 1 0 0 0 | |
| 32370 6 11 1 0 0 0 | |
| 32371 7 8 2 0 0 0 | |
| 32372 7 14 1 0 0 0 | |
| 32373 8 9 1 0 0 0 | |
| 32374 8 15 1 0 0 0 | |
| 32375 9 10 2 0 0 0 | |
| 32376 9 13 1 0 0 0 | |
| 32377 10 16 1 0 0 0 | |
| 32378 11 17 1 0 0 0 | |
| 32379 11 18 1 0 0 0 | |
| 32380 12 19 1 0 0 0 | |
| 32381 12 20 1 0 0 0 | |
| 32382 M END | |
| 32383 > <Name> | |
| 32384 6-16 | |
| 32385 | |
| 32386 > <Family> | |
| 32387 G.2 | |
| 32388 | |
| 32389 > <PC_uM> | |
| 32390 119.000000 | |
| 32391 | |
| 32392 > <TG_uM> | |
| 32393 104.000000 | |
| 32394 | |
| 32395 > <RL_uM> | |
| 32396 452.000000 | |
| 32397 | |
| 32398 > <set> | |
| 32399 1 | |
| 32400 | |
| 32401 $$$$ | |
| 32402 6-17 | |
| 32403 Cerius2 12180216033D 1 1.00000 | |
| 32404 Structure written by MMmdl. | |
| 32405 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32406 -2.1640 0.3351 -0.0489 N 0 0 0 0 0 0 | |
| 32407 -2.1261 -0.9971 -0.0437 C 0 0 0 0 0 0 | |
| 32408 -1.0076 -1.7225 -0.0200 N 0 0 0 0 0 0 | |
| 32409 0.1597 -1.0682 -0.0107 C 0 0 0 0 0 0 | |
| 32410 0.2415 0.3286 -0.0140 C 0 0 0 0 0 0 | |
| 32411 -0.9920 0.9885 -0.0138 C 0 0 0 0 0 0 | |
| 32412 1.3418 -1.8006 -0.0021 C 0 0 0 0 0 0 | |
| 32413 2.5965 -1.1813 -0.0025 C 0 0 0 0 0 0 | |
| 32414 2.6756 0.2039 -0.0138 C 0 0 0 0 0 0 | |
| 32415 1.5105 0.9632 -0.0204 C 0 0 0 0 0 0 | |
| 32416 -1.0879 2.3688 -0.0460 N 0 0 0 0 0 0 | |
| 32417 -3.3108 -1.6658 -0.0648 N 0 0 0 0 0 0 | |
| 32418 4.2107 0.9787 -0.0207 Cl 0 0 0 0 0 0 | |
| 32419 1.2937 -2.8886 0.0024 H 0 0 0 0 0 0 | |
| 32420 3.4965 -1.7916 0.0032 H 0 0 0 0 0 0 | |
| 32421 1.5797 2.0482 -0.0358 H 0 0 0 0 0 0 | |
| 32422 -0.4331 2.9111 0.5082 H 0 0 0 0 0 0 | |
| 32423 -2.0366 2.7325 -0.0494 H 0 0 0 0 0 0 | |
| 32424 -3.3160 -2.6751 -0.0620 H 0 0 0 0 0 0 | |
| 32425 -4.1769 -1.1482 -0.0836 H 0 0 0 0 0 0 | |
| 32426 1 2 2 0 0 0 | |
| 32427 1 6 1 0 0 0 | |
| 32428 2 3 1 0 0 0 | |
| 32429 2 12 1 0 0 0 | |
| 32430 3 4 2 0 0 0 | |
| 32431 4 5 1 0 0 0 | |
| 32432 4 7 1 0 0 0 | |
| 32433 5 6 2 0 0 0 | |
| 32434 5 10 1 0 0 0 | |
| 32435 6 11 1 0 0 0 | |
| 32436 7 8 2 0 0 0 | |
| 32437 7 14 1 0 0 0 | |
| 32438 8 9 1 0 0 0 | |
| 32439 8 15 1 0 0 0 | |
| 32440 9 10 2 0 0 0 | |
| 32441 9 13 1 0 0 0 | |
| 32442 10 16 1 0 0 0 | |
| 32443 11 17 1 0 0 0 | |
| 32444 11 18 1 0 0 0 | |
| 32445 12 19 1 0 0 0 | |
| 32446 12 20 1 0 0 0 | |
| 32447 M END | |
| 32448 > <Name> | |
| 32449 6-17 | |
| 32450 | |
| 32451 > <Family> | |
| 32452 G.2 | |
| 32453 | |
| 32454 > <PC_uM> | |
| 32455 3.600000 | |
| 32456 | |
| 32457 > <TG_uM> | |
| 32458 14.000000 | |
| 32459 | |
| 32460 > <RL_uM> | |
| 32461 29.000000 | |
| 32462 | |
| 32463 > <set> | |
| 32464 0 | |
| 32465 | |
| 32466 $$$$ | |
| 32467 6-18 | |
| 32468 Cerius2 12180216033D 1 1.00000 | |
| 32469 Structure written by MMmdl. | |
| 32470 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32471 -2.2348 0.3347 -0.0489 N 0 0 0 0 0 0 | |
| 32472 -2.1961 -0.9974 -0.0439 C 0 0 0 0 0 0 | |
| 32473 -1.0773 -1.7221 -0.0203 N 0 0 0 0 0 0 | |
| 32474 0.0898 -1.0671 -0.0110 C 0 0 0 0 0 0 | |
| 32475 0.1709 0.3296 -0.0142 C 0 0 0 0 0 0 | |
| 32476 -1.0631 0.9887 -0.0140 C 0 0 0 0 0 0 | |
| 32477 1.2722 -1.7991 -0.0022 C 0 0 0 0 0 0 | |
| 32478 2.5271 -1.1806 -0.0023 C 0 0 0 0 0 0 | |
| 32479 2.6052 0.2047 -0.0137 C 0 0 0 0 0 0 | |
| 32480 1.4400 0.9645 -0.0206 C 0 0 0 0 0 0 | |
| 32481 -1.1602 2.3690 -0.0459 N 0 0 0 0 0 0 | |
| 32482 -3.3804 -1.6669 -0.0648 N 0 0 0 0 0 0 | |
| 32483 4.2914 1.0562 -0.0210 Br 0 0 0 0 0 0 | |
| 32484 1.2238 -2.8872 0.0025 H 0 0 0 0 0 0 | |
| 32485 3.4252 -1.7940 0.0035 H 0 0 0 0 0 0 | |
| 32486 1.5056 2.0500 -0.0360 H 0 0 0 0 0 0 | |
| 32487 -0.5054 2.9114 0.5083 H 0 0 0 0 0 0 | |
| 32488 -2.1090 2.7321 -0.0489 H 0 0 0 0 0 0 | |
| 32489 -3.3850 -2.6761 -0.0623 H 0 0 0 0 0 0 | |
| 32490 -4.2469 -1.1497 -0.0833 H 0 0 0 0 0 0 | |
| 32491 1 2 2 0 0 0 | |
| 32492 1 6 1 0 0 0 | |
| 32493 2 3 1 0 0 0 | |
| 32494 2 12 1 0 0 0 | |
| 32495 3 4 2 0 0 0 | |
| 32496 4 5 1 0 0 0 | |
| 32497 4 7 1 0 0 0 | |
| 32498 5 6 2 0 0 0 | |
| 32499 5 10 1 0 0 0 | |
| 32500 6 11 1 0 0 0 | |
| 32501 7 8 2 0 0 0 | |
| 32502 7 14 1 0 0 0 | |
| 32503 8 9 1 0 0 0 | |
| 32504 8 15 1 0 0 0 | |
| 32505 9 10 2 0 0 0 | |
| 32506 9 13 1 0 0 0 | |
| 32507 10 16 1 0 0 0 | |
| 32508 11 17 1 0 0 0 | |
| 32509 11 18 1 0 0 0 | |
| 32510 12 19 1 0 0 0 | |
| 32511 12 20 1 0 0 0 | |
| 32512 M END | |
| 32513 > <Name> | |
| 32514 6-18 | |
| 32515 | |
| 32516 > <Family> | |
| 32517 G.2 | |
| 32518 | |
| 32519 > <PC_uM> | |
| 32520 1.600000 | |
| 32521 | |
| 32522 > <TG_uM> | |
| 32523 N/A | |
| 32524 | |
| 32525 > <RL_uM> | |
| 32526 14.000000 | |
| 32527 | |
| 32528 > <set> | |
| 32529 0 | |
| 32530 | |
| 32531 $$$$ | |
| 32532 6-19 | |
| 32533 Cerius2 12180216033D 1 1.00000 | |
| 32534 Structure written by MMmdl. | |
| 32535 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32536 -2.3481 0.3350 -0.0490 N 0 0 0 0 0 0 | |
| 32537 -2.3078 -0.9970 -0.0440 C 0 0 0 0 0 0 | |
| 32538 -1.1881 -1.7203 -0.0202 N 0 0 0 0 0 0 | |
| 32539 -0.0218 -1.0638 -0.0109 C 0 0 0 0 0 0 | |
| 32540 0.0581 0.3326 -0.0142 C 0 0 0 0 0 0 | |
| 32541 -1.1770 0.9903 -0.0139 C 0 0 0 0 0 0 | |
| 32542 1.1611 -1.7943 -0.0020 C 0 0 0 0 0 0 | |
| 32543 2.4160 -1.1750 -0.0022 C 0 0 0 0 0 0 | |
| 32544 2.4946 0.2110 -0.0138 C 0 0 0 0 0 0 | |
| 32545 1.3270 0.9690 -0.0207 C 0 0 0 0 0 0 | |
| 32546 -1.2759 2.3705 -0.0455 N 0 0 0 0 0 0 | |
| 32547 -3.4913 -1.6678 -0.0651 N 0 0 0 0 0 0 | |
| 32548 4.3468 1.1478 -0.0222 I 0 0 0 0 0 0 | |
| 32549 1.1137 -2.8824 0.0027 H 0 0 0 0 0 0 | |
| 32550 3.3114 -1.7930 0.0037 H 0 0 0 0 0 0 | |
| 32551 1.3859 2.0550 -0.0365 H 0 0 0 0 0 0 | |
| 32552 -0.6222 2.9135 0.5092 H 0 0 0 0 0 0 | |
| 32553 -2.2253 2.7321 -0.0486 H 0 0 0 0 0 0 | |
| 32554 -3.4948 -2.6770 -0.0624 H 0 0 0 0 0 0 | |
| 32555 -4.3584 -1.1516 -0.0840 H 0 0 0 0 0 0 | |
| 32556 1 2 2 0 0 0 | |
| 32557 1 6 1 0 0 0 | |
| 32558 2 3 1 0 0 0 | |
| 32559 2 12 1 0 0 0 | |
| 32560 3 4 2 0 0 0 | |
| 32561 4 5 1 0 0 0 | |
| 32562 4 7 1 0 0 0 | |
| 32563 5 6 2 0 0 0 | |
| 32564 5 10 1 0 0 0 | |
| 32565 6 11 1 0 0 0 | |
| 32566 7 8 2 0 0 0 | |
| 32567 7 14 1 0 0 0 | |
| 32568 8 9 1 0 0 0 | |
| 32569 8 15 1 0 0 0 | |
| 32570 9 10 2 0 0 0 | |
| 32571 9 13 1 0 0 0 | |
| 32572 10 16 1 0 0 0 | |
| 32573 11 17 1 0 0 0 | |
| 32574 11 18 1 0 0 0 | |
| 32575 12 19 1 0 0 0 | |
| 32576 12 20 1 0 0 0 | |
| 32577 M END | |
| 32578 > <Name> | |
| 32579 6-19 | |
| 32580 | |
| 32581 > <Family> | |
| 32582 G.2 | |
| 32583 | |
| 32584 > <PC_uM> | |
| 32585 1.600000 | |
| 32586 | |
| 32587 > <TG_uM> | |
| 32588 1.600000 | |
| 32589 | |
| 32590 > <RL_uM> | |
| 32591 5.900000 | |
| 32592 | |
| 32593 > <set> | |
| 32594 0 | |
| 32595 | |
| 32596 $$$$ | |
| 32597 6-20 | |
| 32598 Cerius2 12180216033D 1 1.00000 | |
| 32599 Structure written by MMmdl. | |
| 32600 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 32601 -2.5762 0.3031 0.5388 N 0 0 0 0 0 0 | |
| 32602 -2.5528 -1.0195 0.6983 C 0 0 0 0 0 0 | |
| 32603 -1.4439 -1.7586 0.7229 N 0 0 0 0 0 0 | |
| 32604 -0.2725 -1.1299 0.5662 C 0 0 0 0 0 0 | |
| 32605 -0.1735 0.2532 0.3915 C 0 0 0 0 0 0 | |
| 32606 -1.3974 0.9322 0.4078 C 0 0 0 0 0 0 | |
| 32607 0.8971 -1.8774 0.5716 C 0 0 0 0 0 0 | |
| 32608 2.1529 -1.2838 0.4022 C 0 0 0 0 0 0 | |
| 32609 2.2634 0.0905 0.2190 C 0 0 0 0 0 0 | |
| 32610 1.1018 0.8586 0.2124 C 0 0 0 0 0 0 | |
| 32611 -1.4821 2.3014 0.2226 N 0 0 0 0 0 0 | |
| 32612 -3.7427 -1.6624 0.8461 N 0 0 0 0 0 0 | |
| 32613 3.5392 0.5514 0.0592 O 0 0 0 0 0 0 | |
| 32614 3.6980 1.9572 -0.1271 C 0 0 0 0 0 0 | |
| 32615 0.8405 -2.9562 0.7084 H 0 0 0 0 0 0 | |
| 32616 3.0437 -1.9096 0.4122 H 0 0 0 0 0 0 | |
| 32617 1.1484 1.9336 0.0641 H 0 0 0 0 0 0 | |
| 32618 -0.7852 2.8918 0.6650 H 0 0 0 0 0 0 | |
| 32619 -2.4255 2.6782 0.2473 H 0 0 0 0 0 0 | |
| 32620 -3.7587 -2.6640 0.9685 H 0 0 0 0 0 0 | |
| 32621 -4.6021 -1.1333 0.8320 H 0 0 0 0 0 0 | |
| 32622 4.7679 2.1596 -0.2341 H 0 0 0 0 0 0 | |
| 32623 3.3379 2.5125 0.7452 H 0 0 0 0 0 0 | |
| 32624 3.2012 2.2905 -1.0442 H 0 0 0 0 0 0 | |
| 32625 1 2 2 0 0 0 | |
| 32626 1 6 1 0 0 0 | |
| 32627 2 3 1 0 0 0 | |
| 32628 2 12 1 0 0 0 | |
| 32629 3 4 2 0 0 0 | |
| 32630 4 5 1 0 0 0 | |
| 32631 4 7 1 0 0 0 | |
| 32632 5 6 2 0 0 0 | |
| 32633 5 10 1 0 0 0 | |
| 32634 6 11 1 0 0 0 | |
| 32635 7 8 2 0 0 0 | |
| 32636 7 15 1 0 0 0 | |
| 32637 8 9 1 0 0 0 | |
| 32638 8 16 1 0 0 0 | |
| 32639 9 10 2 0 0 0 | |
| 32640 9 13 1 0 0 0 | |
| 32641 10 17 1 0 0 0 | |
| 32642 11 18 1 0 0 0 | |
| 32643 11 19 1 0 0 0 | |
| 32644 12 20 1 0 0 0 | |
| 32645 12 21 1 0 0 0 | |
| 32646 13 14 1 0 0 0 | |
| 32647 14 22 1 0 0 0 | |
| 32648 14 23 1 0 0 0 | |
| 32649 14 24 1 0 0 0 | |
| 32650 M END | |
| 32651 > <Name> | |
| 32652 6-20 | |
| 32653 | |
| 32654 > <Family> | |
| 32655 G.2 | |
| 32656 | |
| 32657 > <PC_uM> | |
| 32658 58.000000 | |
| 32659 | |
| 32660 > <TG_uM> | |
| 32661 22.000000 | |
| 32662 | |
| 32663 > <RL_uM> | |
| 32664 46.000000 | |
| 32665 | |
| 32666 > <set> | |
| 32667 1 | |
| 32668 | |
| 32669 $$$$ | |
| 32670 6-21 | |
| 32671 Cerius2 12180216033D 1 1.00000 | |
| 32672 Structure written by MMmdl. | |
| 32673 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 32674 -2.3652 0.3484 -0.0251 N 0 0 0 0 0 0 | |
| 32675 -2.3148 -0.9831 -0.0502 C 0 0 0 0 0 0 | |
| 32676 -1.1901 -1.6991 -0.0342 N 0 0 0 0 0 0 | |
| 32677 -0.0277 -1.0350 0.0005 C 0 0 0 0 0 0 | |
| 32678 0.0407 0.3604 0.0284 C 0 0 0 0 0 0 | |
| 32679 -1.1989 1.0105 0.0332 C 0 0 0 0 0 0 | |
| 32680 1.1616 -1.7577 0.0032 C 0 0 0 0 0 0 | |
| 32681 2.4197 -1.1353 0.0383 C 0 0 0 0 0 0 | |
| 32682 2.4827 0.2563 0.0438 C 0 0 0 0 0 0 | |
| 32683 1.3049 1.0013 0.0434 C 0 0 0 0 0 0 | |
| 32684 -1.3062 2.3905 0.0295 N 0 0 0 0 0 0 | |
| 32685 -3.4932 -1.6618 -0.0960 N 0 0 0 0 0 0 | |
| 32686 3.6744 -1.9576 0.0052 C 0 0 0 0 0 0 | |
| 32687 1.1072 -2.8461 -0.0240 H 0 0 0 0 0 0 | |
| 32688 3.4428 0.7708 0.0484 H 0 0 0 0 0 0 | |
| 32689 1.3736 2.0877 0.0473 H 0 0 0 0 0 0 | |
| 32690 -0.6538 2.9253 0.5940 H 0 0 0 0 0 0 | |
| 32691 -2.2570 2.7483 0.0303 H 0 0 0 0 0 0 | |
| 32692 -3.4893 -2.6708 -0.1165 H 0 0 0 0 0 0 | |
| 32693 -4.3639 -1.1516 -0.1100 H 0 0 0 0 0 0 | |
| 32694 3.9618 -2.1598 -1.0311 H 0 0 0 0 0 0 | |
| 32695 3.5299 -2.9099 0.5261 H 0 0 0 0 0 0 | |
| 32696 4.4973 -1.4359 0.5051 H 0 0 0 0 0 0 | |
| 32697 1 2 2 0 0 0 | |
| 32698 1 6 1 0 0 0 | |
| 32699 2 3 1 0 0 0 | |
| 32700 2 12 1 0 0 0 | |
| 32701 3 4 2 0 0 0 | |
| 32702 4 5 1 0 0 0 | |
| 32703 4 7 1 0 0 0 | |
| 32704 5 6 2 0 0 0 | |
| 32705 5 10 1 0 0 0 | |
| 32706 6 11 1 0 0 0 | |
| 32707 7 8 2 0 0 0 | |
| 32708 7 14 1 0 0 0 | |
| 32709 8 9 1 0 0 0 | |
| 32710 8 13 1 0 0 0 | |
| 32711 9 10 2 0 0 0 | |
| 32712 9 15 1 0 0 0 | |
| 32713 10 16 1 0 0 0 | |
| 32714 11 17 1 0 0 0 | |
| 32715 11 18 1 0 0 0 | |
| 32716 12 19 1 0 0 0 | |
| 32717 12 20 1 0 0 0 | |
| 32718 13 21 1 0 0 0 | |
| 32719 13 22 1 0 0 0 | |
| 32720 13 23 1 0 0 0 | |
| 32721 M END | |
| 32722 > <Name> | |
| 32723 6-21 | |
| 32724 | |
| 32725 > <Family> | |
| 32726 G.2 | |
| 32727 | |
| 32728 > <PC_uM> | |
| 32729 65.000000 | |
| 32730 | |
| 32731 > <TG_uM> | |
| 32732 81.000000 | |
| 32733 | |
| 32734 > <RL_uM> | |
| 32735 42.000000 | |
| 32736 | |
| 32737 > <set> | |
| 32738 0 | |
| 32739 | |
| 32740 $$$$ | |
| 32741 6-22 | |
| 32742 Cerius2 12180216033D 1 1.00000 | |
| 32743 Structure written by MMmdl. | |
| 32744 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 32745 -2.4289 0.4541 -0.0500 N 0 0 0 0 0 0 | |
| 32746 -2.3731 -0.8769 -0.0885 C 0 0 0 0 0 0 | |
| 32747 -1.2454 -1.5885 -0.0722 N 0 0 0 0 0 0 | |
| 32748 -0.0869 -0.9204 -0.0229 C 0 0 0 0 0 0 | |
| 32749 -0.0238 0.4748 0.0203 C 0 0 0 0 0 0 | |
| 32750 -1.2659 1.1203 0.0234 C 0 0 0 0 0 0 | |
| 32751 1.1037 -1.6405 -0.0198 C 0 0 0 0 0 0 | |
| 32752 2.3640 -1.0172 0.0265 C 0 0 0 0 0 0 | |
| 32753 2.4188 0.3777 0.0523 C 0 0 0 0 0 0 | |
| 32754 1.2380 1.1197 0.0520 C 0 0 0 0 0 0 | |
| 32755 -1.3780 2.4998 0.0335 N 0 0 0 0 0 0 | |
| 32756 -3.5482 -1.5599 -0.1495 N 0 0 0 0 0 0 | |
| 32757 3.6230 -1.8450 0.0046 C 0 0 0 0 0 0 | |
| 32758 4.7068 -1.2144 0.5514 F 0 0 0 0 0 0 | |
| 32759 4.0036 -2.1937 -1.2614 F 0 0 0 0 0 0 | |
| 32760 3.5102 -3.0236 0.6900 F 0 0 0 0 0 0 | |
| 32761 1.0520 -2.7293 -0.0563 H 0 0 0 0 0 0 | |
| 32762 3.3771 0.8958 0.0725 H 0 0 0 0 0 0 | |
| 32763 1.3031 2.2063 0.0700 H 0 0 0 0 0 0 | |
| 32764 -0.7316 3.0311 0.6080 H 0 0 0 0 0 0 | |
| 32765 -2.3300 2.8543 0.0312 H 0 0 0 0 0 0 | |
| 32766 -3.5397 -2.5686 -0.1807 H 0 0 0 0 0 0 | |
| 32767 -4.4210 -1.0533 -0.1645 H 0 0 0 0 0 0 | |
| 32768 1 2 2 0 0 0 | |
| 32769 1 6 1 0 0 0 | |
| 32770 2 3 1 0 0 0 | |
| 32771 2 12 1 0 0 0 | |
| 32772 3 4 2 0 0 0 | |
| 32773 4 5 1 0 0 0 | |
| 32774 4 7 1 0 0 0 | |
| 32775 5 6 2 0 0 0 | |
| 32776 5 10 1 0 0 0 | |
| 32777 6 11 1 0 0 0 | |
| 32778 7 8 2 0 0 0 | |
| 32779 7 17 1 0 0 0 | |
| 32780 8 9 1 0 0 0 | |
| 32781 8 13 1 0 0 0 | |
| 32782 9 10 2 0 0 0 | |
| 32783 9 18 1 0 0 0 | |
| 32784 10 19 1 0 0 0 | |
| 32785 11 20 1 0 0 0 | |
| 32786 11 21 1 0 0 0 | |
| 32787 12 22 1 0 0 0 | |
| 32788 12 23 1 0 0 0 | |
| 32789 13 14 1 0 0 0 | |
| 32790 13 15 1 0 0 0 | |
| 32791 13 16 1 0 0 0 | |
| 32792 M END | |
| 32793 > <Name> | |
| 32794 6-22 | |
| 32795 | |
| 32796 > <Family> | |
| 32797 G.2 | |
| 32798 | |
| 32799 > <PC_uM> | |
| 32800 31.000000 | |
| 32801 | |
| 32802 > <TG_uM> | |
| 32803 N/A | |
| 32804 | |
| 32805 > <RL_uM> | |
| 32806 63.000000 | |
| 32807 | |
| 32808 > <set> | |
| 32809 0 | |
| 32810 | |
| 32811 $$$$ | |
| 32812 6-23 | |
| 32813 Cerius2 12180216033D 1 1.00000 | |
| 32814 Structure written by MMmdl. | |
| 32815 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32816 -1.9913 0.3358 -0.0479 N 0 0 0 0 0 0 | |
| 32817 -1.9535 -0.9964 -0.0434 C 0 0 0 0 0 0 | |
| 32818 -0.8351 -1.7224 -0.0209 N 0 0 0 0 0 0 | |
| 32819 0.3335 -1.0692 -0.0118 C 0 0 0 0 0 0 | |
| 32820 0.4148 0.3288 -0.0144 C 0 0 0 0 0 0 | |
| 32821 -0.8193 0.9892 -0.0137 C 0 0 0 0 0 0 | |
| 32822 1.5106 -1.8048 -0.0037 C 0 0 0 0 0 0 | |
| 32823 2.7521 -1.1765 -0.0038 C 0 0 0 0 0 0 | |
| 32824 2.8529 0.2041 -0.0137 C 0 0 0 0 0 0 | |
| 32825 1.6855 0.9617 -0.0200 C 0 0 0 0 0 0 | |
| 32826 -0.9146 2.3695 -0.0466 N 0 0 0 0 0 0 | |
| 32827 -3.1382 -1.6650 -0.0636 N 0 0 0 0 0 0 | |
| 32828 3.8669 -1.9198 0.0026 F 0 0 0 0 0 0 | |
| 32829 1.4711 -2.8906 0.0001 H 0 0 0 0 0 0 | |
| 32830 3.8276 0.6830 -0.0175 H 0 0 0 0 0 0 | |
| 32831 1.7642 2.0470 -0.0339 H 0 0 0 0 0 0 | |
| 32832 -0.2542 2.9114 0.5016 H 0 0 0 0 0 0 | |
| 32833 -1.8623 2.7355 -0.0468 H 0 0 0 0 0 0 | |
| 32834 -3.1436 -2.6742 -0.0614 H 0 0 0 0 0 0 | |
| 32835 -4.0044 -1.1473 -0.0813 H 0 0 0 0 0 0 | |
| 32836 1 2 2 0 0 0 | |
| 32837 1 6 1 0 0 0 | |
| 32838 2 3 1 0 0 0 | |
| 32839 2 12 1 0 0 0 | |
| 32840 3 4 2 0 0 0 | |
| 32841 4 5 1 0 0 0 | |
| 32842 4 7 1 0 0 0 | |
| 32843 5 6 2 0 0 0 | |
| 32844 5 10 1 0 0 0 | |
| 32845 6 11 1 0 0 0 | |
| 32846 7 8 2 0 0 0 | |
| 32847 7 14 1 0 0 0 | |
| 32848 8 9 1 0 0 0 | |
| 32849 8 13 1 0 0 0 | |
| 32850 9 10 2 0 0 0 | |
| 32851 9 15 1 0 0 0 | |
| 32852 10 16 1 0 0 0 | |
| 32853 11 17 1 0 0 0 | |
| 32854 11 18 1 0 0 0 | |
| 32855 12 19 1 0 0 0 | |
| 32856 12 20 1 0 0 0 | |
| 32857 M END | |
| 32858 > <Name> | |
| 32859 6-23 | |
| 32860 | |
| 32861 > <Family> | |
| 32862 G.2 | |
| 32863 | |
| 32864 > <PC_uM> | |
| 32865 41.000000 | |
| 32866 | |
| 32867 > <TG_uM> | |
| 32868 N/A | |
| 32869 | |
| 32870 > <RL_uM> | |
| 32871 189.000000 | |
| 32872 | |
| 32873 > <set> | |
| 32874 0 | |
| 32875 | |
| 32876 $$$$ | |
| 32877 6-24 | |
| 32878 Cerius2 12180216033D 1 1.00000 | |
| 32879 Structure written by MMmdl. | |
| 32880 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32881 -2.1630 0.3348 -0.0474 N 0 0 0 0 0 0 | |
| 32882 -2.1237 -0.9973 -0.0433 C 0 0 0 0 0 0 | |
| 32883 -1.0044 -1.7219 -0.0217 N 0 0 0 0 0 0 | |
| 32884 0.1638 -1.0679 -0.0128 C 0 0 0 0 0 0 | |
| 32885 0.2430 0.3291 -0.0149 C 0 0 0 0 0 0 | |
| 32886 -0.9915 0.9889 -0.0134 C 0 0 0 0 0 0 | |
| 32887 1.3422 -1.8037 -0.0055 C 0 0 0 0 0 0 | |
| 32888 2.5897 -1.1789 -0.0056 C 0 0 0 0 0 0 | |
| 32889 2.6819 0.2058 -0.0150 C 0 0 0 0 0 0 | |
| 32890 1.5122 0.9619 -0.0206 C 0 0 0 0 0 0 | |
| 32891 -1.0878 2.3692 -0.0458 N 0 0 0 0 0 0 | |
| 32892 -3.3077 -1.6673 -0.0632 N 0 0 0 0 0 0 | |
| 32893 4.0236 -2.1316 0.0023 Cl 0 0 0 0 0 0 | |
| 32894 1.2850 -2.8900 -0.0020 H 0 0 0 0 0 0 | |
| 32895 3.6489 0.7029 -0.0189 H 0 0 0 0 0 0 | |
| 32896 1.5902 2.0474 -0.0341 H 0 0 0 0 0 0 | |
| 32897 -0.4275 2.9113 0.5022 H 0 0 0 0 0 0 | |
| 32898 -2.0358 2.7344 -0.0454 H 0 0 0 0 0 0 | |
| 32899 -3.3119 -2.6765 -0.0612 H 0 0 0 0 0 0 | |
| 32900 -4.1745 -1.1505 -0.0800 H 0 0 0 0 0 0 | |
| 32901 1 2 2 0 0 0 | |
| 32902 1 6 1 0 0 0 | |
| 32903 2 3 1 0 0 0 | |
| 32904 2 12 1 0 0 0 | |
| 32905 3 4 2 0 0 0 | |
| 32906 4 5 1 0 0 0 | |
| 32907 4 7 1 0 0 0 | |
| 32908 5 6 2 0 0 0 | |
| 32909 5 10 1 0 0 0 | |
| 32910 6 11 1 0 0 0 | |
| 32911 7 8 2 0 0 0 | |
| 32912 7 14 1 0 0 0 | |
| 32913 8 9 1 0 0 0 | |
| 32914 8 13 1 0 0 0 | |
| 32915 9 10 2 0 0 0 | |
| 32916 9 15 1 0 0 0 | |
| 32917 10 16 1 0 0 0 | |
| 32918 11 17 1 0 0 0 | |
| 32919 11 18 1 0 0 0 | |
| 32920 12 19 1 0 0 0 | |
| 32921 12 20 1 0 0 0 | |
| 32922 M END | |
| 32923 > <Name> | |
| 32924 6-24 | |
| 32925 | |
| 32926 > <Family> | |
| 32927 G.2 | |
| 32928 | |
| 32929 > <PC_uM> | |
| 32930 45.000000 | |
| 32931 | |
| 32932 > <TG_uM> | |
| 32933 N/A | |
| 32934 | |
| 32935 > <RL_uM> | |
| 32936 53.000000 | |
| 32937 | |
| 32938 > <set> | |
| 32939 0 | |
| 32940 | |
| 32941 $$$$ | |
| 32942 6-25 | |
| 32943 Cerius2 12180216033D 1 1.00000 | |
| 32944 Structure written by MMmdl. | |
| 32945 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 32946 -2.2333 0.3343 -0.0471 N 0 0 0 0 0 0 | |
| 32947 -2.1936 -0.9977 -0.0432 C 0 0 0 0 0 0 | |
| 32948 -1.0741 -1.7220 -0.0219 N 0 0 0 0 0 0 | |
| 32949 0.0938 -1.0675 -0.0131 C 0 0 0 0 0 0 | |
| 32950 0.1728 0.3294 -0.0150 C 0 0 0 0 0 0 | |
| 32951 -1.0619 0.9888 -0.0132 C 0 0 0 0 0 0 | |
| 32952 1.2730 -1.8027 -0.0061 C 0 0 0 0 0 0 | |
| 32953 2.5207 -1.1767 -0.0063 C 0 0 0 0 0 0 | |
| 32954 2.6127 0.2080 -0.0155 C 0 0 0 0 0 0 | |
| 32955 1.4419 0.9625 -0.0210 C 0 0 0 0 0 0 | |
| 32956 -1.1588 2.3690 -0.0454 N 0 0 0 0 0 0 | |
| 32957 -3.3774 -1.6680 -0.0631 N 0 0 0 0 0 0 | |
| 32958 4.0959 -2.2227 0.0020 Br 0 0 0 0 0 0 | |
| 32959 1.2128 -2.8891 -0.0027 H 0 0 0 0 0 0 | |
| 32960 3.5778 0.7092 -0.0196 H 0 0 0 0 0 0 | |
| 32961 1.5189 2.0481 -0.0343 H 0 0 0 0 0 0 | |
| 32962 -0.4985 2.9112 0.5026 H 0 0 0 0 0 0 | |
| 32963 -2.1069 2.7339 -0.0446 H 0 0 0 0 0 0 | |
| 32964 -3.3813 -2.6772 -0.0612 H 0 0 0 0 0 0 | |
| 32965 -4.2443 -1.1515 -0.0797 H 0 0 0 0 0 0 | |
| 32966 1 2 2 0 0 0 | |
| 32967 1 6 1 0 0 0 | |
| 32968 2 3 1 0 0 0 | |
| 32969 2 12 1 0 0 0 | |
| 32970 3 4 2 0 0 0 | |
| 32971 4 5 1 0 0 0 | |
| 32972 4 7 1 0 0 0 | |
| 32973 5 6 2 0 0 0 | |
| 32974 5 10 1 0 0 0 | |
| 32975 6 11 1 0 0 0 | |
| 32976 7 8 2 0 0 0 | |
| 32977 7 14 1 0 0 0 | |
| 32978 8 9 1 0 0 0 | |
| 32979 8 13 1 0 0 0 | |
| 32980 9 10 2 0 0 0 | |
| 32981 9 15 1 0 0 0 | |
| 32982 10 16 1 0 0 0 | |
| 32983 11 17 1 0 0 0 | |
| 32984 11 18 1 0 0 0 | |
| 32985 12 19 1 0 0 0 | |
| 32986 12 20 1 0 0 0 | |
| 32987 M END | |
| 32988 > <Name> | |
| 32989 6-25 | |
| 32990 | |
| 32991 > <Family> | |
| 32992 G.2 | |
| 32993 | |
| 32994 > <PC_uM> | |
| 32995 12.000000 | |
| 32996 | |
| 32997 > <TG_uM> | |
| 32998 N/A | |
| 32999 | |
| 33000 > <RL_uM> | |
| 33001 19.000000 | |
| 33002 | |
| 33003 > <set> | |
| 33004 0 | |
| 33005 | |
| 33006 $$$$ | |
| 33007 6-26 | |
| 33008 Cerius2 12180216033D 1 1.00000 | |
| 33009 Structure written by MMmdl. | |
| 33010 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 33011 -2.1830 0.3239 -0.0317 N 0 0 0 0 0 0 | |
| 33012 -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 | |
| 33013 -0.9899 -1.6955 -0.0297 N 0 0 0 0 0 0 | |
| 33014 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 | |
| 33015 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 | |
| 33016 -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 | |
| 33017 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 | |
| 33018 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 | |
| 33019 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 | |
| 33020 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 | |
| 33021 -1.1920 2.3702 -0.0625 N 0 0 0 0 0 0 | |
| 33022 -3.2927 -1.6961 -0.0496 N 0 0 0 0 0 0 | |
| 33023 1.7380 2.7208 0.0623 Cl 0 0 0 0 0 0 | |
| 33024 4.3092 0.8497 0.0185 Cl 0 0 0 0 0 0 | |
| 33025 1.2535 -2.8618 -0.0369 H 0 0 0 0 0 0 | |
| 33026 3.4719 -1.8274 -0.0221 H 0 0 0 0 0 0 | |
| 33027 -0.5009 2.9719 0.3737 H 0 0 0 0 0 0 | |
| 33028 -2.1492 2.7054 -0.0440 H 0 0 0 0 0 0 | |
| 33029 -3.2765 -2.7052 -0.0545 H 0 0 0 0 0 0 | |
| 33030 -4.1701 -1.1973 -0.0563 H 0 0 0 0 0 0 | |
| 33031 1 2 2 0 0 0 | |
| 33032 1 6 1 0 0 0 | |
| 33033 2 3 1 0 0 0 | |
| 33034 2 12 1 0 0 0 | |
| 33035 3 4 2 0 0 0 | |
| 33036 4 5 1 0 0 0 | |
| 33037 4 7 1 0 0 0 | |
| 33038 5 6 2 0 0 0 | |
| 33039 5 10 1 0 0 0 | |
| 33040 6 11 1 0 0 0 | |
| 33041 7 8 2 0 0 0 | |
| 33042 7 15 1 0 0 0 | |
| 33043 8 9 1 0 0 0 | |
| 33044 8 16 1 0 0 0 | |
| 33045 9 10 2 0 0 0 | |
| 33046 9 14 1 0 0 0 | |
| 33047 10 13 1 0 0 0 | |
| 33048 11 17 1 0 0 0 | |
| 33049 11 18 1 0 0 0 | |
| 33050 12 19 1 0 0 0 | |
| 33051 12 20 1 0 0 0 | |
| 33052 M END | |
| 33053 > <Name> | |
| 33054 6-26 | |
| 33055 | |
| 33056 > <Family> | |
| 33057 G.2 | |
| 33058 | |
| 33059 > <PC_uM> | |
| 33060 9.700000 | |
| 33061 | |
| 33062 > <TG_uM> | |
| 33063 N/A | |
| 33064 | |
| 33065 > <RL_uM> | |
| 33066 3.500000 | |
| 33067 | |
| 33068 > <set> | |
| 33069 2 | |
| 33070 | |
| 33071 $$$$ | |
| 33072 6-27 | |
| 33073 Cerius2 12180216033D 1 1.00000 | |
| 33074 Structure written by MMmdl. | |
| 33075 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 33076 -2.2547 0.3228 -0.0315 N 0 0 0 0 0 0 | |
| 33077 -2.1929 -1.0030 -0.0352 C 0 0 0 0 0 0 | |
| 33078 -1.0586 -1.6945 -0.0298 N 0 0 0 0 0 0 | |
| 33079 0.0929 -1.0152 -0.0192 C 0 0 0 0 0 0 | |
| 33080 0.1750 0.3851 -0.0055 C 0 0 0 0 0 0 | |
| 33081 -1.0943 1.0040 -0.0056 C 0 0 0 0 0 0 | |
| 33082 1.2556 -1.7704 -0.0246 C 0 0 0 0 0 0 | |
| 33083 2.5205 -1.1864 -0.0164 C 0 0 0 0 0 0 | |
| 33084 2.6378 0.1969 0.0023 C 0 0 0 0 0 0 | |
| 33085 1.4804 0.9924 0.0106 C 0 0 0 0 0 0 | |
| 33086 -1.2676 2.3703 -0.0623 N 0 0 0 0 0 0 | |
| 33087 -3.3614 -1.6986 -0.0493 N 0 0 0 0 0 0 | |
| 33088 1.6579 2.7259 0.0618 Cl 0 0 0 0 0 0 | |
| 33089 4.4034 0.9071 0.0191 Br 0 0 0 0 0 0 | |
| 33090 1.1847 -2.8579 -0.0368 H 0 0 0 0 0 0 | |
| 33091 3.3998 -1.8271 -0.0223 H 0 0 0 0 0 0 | |
| 33092 -0.5770 2.9732 0.3730 H 0 0 0 0 0 0 | |
| 33093 -2.2254 2.7036 -0.0430 H 0 0 0 0 0 0 | |
| 33094 -3.3439 -2.7076 -0.0542 H 0 0 0 0 0 0 | |
| 33095 -4.2395 -1.2010 -0.0558 H 0 0 0 0 0 0 | |
| 33096 1 2 2 0 0 0 | |
| 33097 1 6 1 0 0 0 | |
| 33098 2 3 1 0 0 0 | |
| 33099 2 12 1 0 0 0 | |
| 33100 3 4 2 0 0 0 | |
| 33101 4 5 1 0 0 0 | |
| 33102 4 7 1 0 0 0 | |
| 33103 5 6 2 0 0 0 | |
| 33104 5 10 1 0 0 0 | |
| 33105 6 11 1 0 0 0 | |
| 33106 7 8 2 0 0 0 | |
| 33107 7 15 1 0 0 0 | |
| 33108 8 9 1 0 0 0 | |
| 33109 8 16 1 0 0 0 | |
| 33110 9 10 2 0 0 0 | |
| 33111 9 14 1 0 0 0 | |
| 33112 10 13 1 0 0 0 | |
| 33113 11 17 1 0 0 0 | |
| 33114 11 18 1 0 0 0 | |
| 33115 12 19 1 0 0 0 | |
| 33116 12 20 1 0 0 0 | |
| 33117 M END | |
| 33118 > <Name> | |
| 33119 6-27 | |
| 33120 | |
| 33121 > <Family> | |
| 33122 G.2 | |
| 33123 | |
| 33124 > <PC_uM> | |
| 33125 0.140000 | |
| 33126 | |
| 33127 > <TG_uM> | |
| 33128 N/A | |
| 33129 | |
| 33130 > <RL_uM> | |
| 33131 0.800000 | |
| 33132 | |
| 33133 > <set> | |
| 33134 0 | |
| 33135 | |
| 33136 $$$$ | |
| 33137 6-28 | |
| 33138 Cerius2 12180216033D 1 1.00000 | |
| 33139 Structure written by MMmdl. | |
| 33140 26 27 0 0 0 0 0 0 0 0999 V2000 | |
| 33141 -2.5047 0.3409 0.0078 N 0 0 0 0 0 0 | |
| 33142 -2.4472 -0.9897 -0.0314 C 0 0 0 0 0 0 | |
| 33143 -1.3180 -1.6984 -0.0402 N 0 0 0 0 0 0 | |
| 33144 -0.1592 -1.0272 -0.0179 C 0 0 0 0 0 0 | |
| 33145 -0.0974 0.3657 0.0240 C 0 0 0 0 0 0 | |
| 33146 -1.3410 1.0084 0.0552 C 0 0 0 0 0 0 | |
| 33147 1.0338 -1.7413 -0.0418 C 0 0 0 0 0 0 | |
| 33148 2.2948 -1.1168 -0.0307 C 0 0 0 0 0 0 | |
| 33149 2.3616 0.2833 0.0031 C 0 0 0 0 0 0 | |
| 33150 1.1652 1.0128 0.0291 C 0 0 0 0 0 0 | |
| 33151 -1.4566 2.3879 0.0697 N 0 0 0 0 0 0 | |
| 33152 -3.6221 -1.6751 -0.0656 N 0 0 0 0 0 0 | |
| 33153 3.6773 1.0126 0.0098 C 0 0 0 0 0 0 | |
| 33154 3.5379 -1.9646 -0.0600 C 0 0 0 0 0 0 | |
| 33155 0.9786 -2.8298 -0.0726 H 0 0 0 0 0 0 | |
| 33156 1.2075 2.1013 0.0486 H 0 0 0 0 0 0 | |
| 33157 -0.8021 2.9195 0.6345 H 0 0 0 0 0 0 | |
| 33158 -2.4098 2.7387 0.0876 H 0 0 0 0 0 0 | |
| 33159 -3.6124 -2.6838 -0.0961 H 0 0 0 0 0 0 | |
| 33160 -4.4959 -1.1701 -0.0608 H 0 0 0 0 0 0 | |
| 33161 4.2449 0.7806 -0.8969 H 0 0 0 0 0 0 | |
| 33162 4.2634 0.7314 0.8904 H 0 0 0 0 0 0 | |
| 33163 3.5355 2.0981 0.0415 H 0 0 0 0 0 0 | |
| 33164 4.1275 -1.7434 -0.9553 H 0 0 0 0 0 0 | |
| 33165 3.2963 -3.0326 -0.0797 H 0 0 0 0 0 0 | |
| 33166 4.1444 -1.7808 0.8324 H 0 0 0 0 0 0 | |
| 33167 1 2 2 0 0 0 | |
| 33168 1 6 1 0 0 0 | |
| 33169 2 3 1 0 0 0 | |
| 33170 2 12 1 0 0 0 | |
| 33171 3 4 2 0 0 0 | |
| 33172 4 5 1 0 0 0 | |
| 33173 4 7 1 0 0 0 | |
| 33174 5 6 2 0 0 0 | |
| 33175 5 10 1 0 0 0 | |
| 33176 6 11 1 0 0 0 | |
| 33177 7 8 2 0 0 0 | |
| 33178 7 15 1 0 0 0 | |
| 33179 8 9 1 0 0 0 | |
| 33180 8 14 1 0 0 0 | |
| 33181 9 10 2 0 0 0 | |
| 33182 9 13 1 0 0 0 | |
| 33183 10 16 1 0 0 0 | |
| 33184 11 17 1 0 0 0 | |
| 33185 11 18 1 0 0 0 | |
| 33186 12 19 1 0 0 0 | |
| 33187 12 20 1 0 0 0 | |
| 33188 13 21 1 0 0 0 | |
| 33189 13 22 1 0 0 0 | |
| 33190 13 23 1 0 0 0 | |
| 33191 14 24 1 0 0 0 | |
| 33192 14 25 1 0 0 0 | |
| 33193 14 26 1 0 0 0 | |
| 33194 M END | |
| 33195 > <Name> | |
| 33196 6-28 | |
| 33197 | |
| 33198 > <Family> | |
| 33199 G.2 | |
| 33200 | |
| 33201 > <PC_uM> | |
| 33202 5.300000 | |
| 33203 | |
| 33204 > <TG_uM> | |
| 33205 7.700000 | |
| 33206 | |
| 33207 > <RL_uM> | |
| 33208 7.900000 | |
| 33209 | |
| 33210 > <set> | |
| 33211 0 | |
| 33212 | |
| 33213 $$$$ | |
| 33214 17-16 | |
| 33215 Cerius2 12180216033D 1 1.00000 | |
| 33216 Structure written by MMmdl. | |
| 33217 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 33218 -2.1289 -2.9817 -0.0035 N 0 0 0 0 0 0 | |
| 33219 -1.9206 -4.2931 -0.0098 C 0 0 0 0 0 0 | |
| 33220 -0.7175 -4.8583 -0.0059 N 0 0 0 0 0 0 | |
| 33221 0.3545 -4.0582 0.0048 C 0 0 0 0 0 0 | |
| 33222 0.2786 -2.6568 0.0123 C 0 0 0 0 0 0 | |
| 33223 -1.0505 -2.1763 0.0073 C 0 0 0 0 0 0 | |
| 33224 1.5975 -4.6777 0.0084 C 0 0 0 0 0 0 | |
| 33225 2.7879 -3.9544 0.0193 C 0 0 0 0 0 0 | |
| 33226 2.7418 -2.5698 0.0269 C 0 0 0 0 0 0 | |
| 33227 1.5059 -1.9116 0.0236 C 0 0 0 0 0 0 | |
| 33228 -1.3634 -0.8210 0.0132 N 0 0 0 0 0 0 | |
| 33229 -3.0059 -5.1130 -0.0208 N 0 0 0 0 0 0 | |
| 33230 1.5532 -0.4768 0.0322 C 0 0 0 0 0 0 | |
| 33231 1.6291 0.7227 0.0398 C 0 0 0 0 0 0 | |
| 33232 1.7228 2.1500 0.0491 C 0 0 0 0 0 0 | |
| 33233 0.5629 2.9288 0.0431 C 0 0 0 0 0 0 | |
| 33234 0.6563 4.3223 0.0526 C 0 0 0 0 0 0 | |
| 33235 1.9075 4.9383 0.0680 C 0 0 0 0 0 0 | |
| 33236 3.0667 4.1627 0.0739 C 0 0 0 0 0 0 | |
| 33237 2.9752 2.7690 0.0644 C 0 0 0 0 0 0 | |
| 33238 1.6492 -5.7663 0.0026 H 0 0 0 0 0 0 | |
| 33239 3.7441 -4.4737 0.0219 H 0 0 0 0 0 0 | |
| 33240 3.6736 -2.0057 0.0354 H 0 0 0 0 0 0 | |
| 33241 -1.0462 -0.3303 0.8473 H 0 0 0 0 0 0 | |
| 33242 -1.0368 -0.3210 -0.8116 H 0 0 0 0 0 0 | |
| 33243 -2.8774 -6.1140 -0.0260 H 0 0 0 0 0 0 | |
| 33244 -3.9333 -4.7148 -0.0242 H 0 0 0 0 0 0 | |
| 33245 -0.4196 2.4600 0.0312 H 0 0 0 0 0 0 | |
| 33246 -0.2485 4.9277 0.0480 H 0 0 0 0 0 0 | |
| 33247 1.9794 6.0247 0.0756 H 0 0 0 0 0 0 | |
| 33248 4.0434 4.6433 0.0859 H 0 0 0 0 0 0 | |
| 33249 3.8870 2.1740 0.0692 H 0 0 0 0 0 0 | |
| 33250 1 2 1 0 0 0 | |
| 33251 1 6 2 0 0 0 | |
| 33252 2 3 2 0 0 0 | |
| 33253 2 12 1 0 0 0 | |
| 33254 3 4 1 0 0 0 | |
| 33255 4 5 1 0 0 0 | |
| 33256 4 7 2 0 0 0 | |
| 33257 5 6 1 0 0 0 | |
| 33258 5 10 2 0 0 0 | |
| 33259 6 11 1 0 0 0 | |
| 33260 7 8 1 0 0 0 | |
| 33261 7 21 1 0 0 0 | |
| 33262 8 9 2 0 0 0 | |
| 33263 8 22 1 0 0 0 | |
| 33264 9 10 1 0 0 0 | |
| 33265 9 23 1 0 0 0 | |
| 33266 10 13 1 0 0 0 | |
| 33267 11 24 1 0 0 0 | |
| 33268 11 25 1 0 0 0 | |
| 33269 12 26 1 0 0 0 | |
| 33270 12 27 1 0 0 0 | |
| 33271 13 14 3 0 0 0 | |
| 33272 14 15 1 0 0 0 | |
| 33273 15 16 2 0 0 0 | |
| 33274 15 20 1 0 0 0 | |
| 33275 16 17 1 0 0 0 | |
| 33276 16 28 1 0 0 0 | |
| 33277 17 18 2 0 0 0 | |
| 33278 17 29 1 0 0 0 | |
| 33279 18 19 1 0 0 0 | |
| 33280 18 30 1 0 0 0 | |
| 33281 19 20 2 0 0 0 | |
| 33282 19 31 1 0 0 0 | |
| 33283 20 32 1 0 0 0 | |
| 33284 M END | |
| 33285 > <Name> | |
| 33286 17-16 | |
| 33287 | |
| 33288 > <Family> | |
| 33289 G.2 | |
| 33290 | |
| 33291 > <PC_uM> | |
| 33292 >30 | |
| 33293 | |
| 33294 > <TG_uM> | |
| 33295 >30 | |
| 33296 | |
| 33297 > <RL_uM> | |
| 33298 >30 | |
| 33299 | |
| 33300 > <set> | |
| 33301 1 | |
| 33302 | |
| 33303 $$$$ | |
| 33304 17-17 | |
| 33305 Cerius2 12180216033D 1 1.00000 | |
| 33306 Structure written by MMmdl. | |
| 33307 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 33308 -3.2128 -0.4778 -0.9508 N 0 0 0 0 0 0 | |
| 33309 -3.2396 -1.7810 -0.6983 C 0 0 0 0 0 0 | |
| 33310 -2.3877 -2.4031 0.1102 N 0 0 0 0 0 0 | |
| 33311 -1.4405 -1.6729 0.7096 C 0 0 0 0 0 0 | |
| 33312 -1.2961 -0.2878 0.5322 C 0 0 0 0 0 0 | |
| 33313 -2.2573 0.2563 -0.3508 C 0 0 0 0 0 0 | |
| 33314 -0.5676 -2.3519 1.5491 C 0 0 0 0 0 0 | |
| 33315 0.4591 -1.7052 2.2323 C 0 0 0 0 0 0 | |
| 33316 0.6261 -0.3390 2.0744 C 0 0 0 0 0 0 | |
| 33317 -0.2310 0.3831 1.2303 C 0 0 0 0 0 0 | |
| 33318 -2.3157 1.6117 -0.6612 N 0 0 0 0 0 0 | |
| 33319 -4.2011 -2.5298 -1.3027 N 0 0 0 0 0 0 | |
| 33320 0.0219 1.8295 1.1253 C 0 0 0 0 0 0 | |
| 33321 1.0642 2.4099 0.5059 C 0 0 0 0 0 0 | |
| 33322 2.1476 1.7312 -0.2154 C 0 0 0 0 0 0 | |
| 33323 1.8947 0.8888 -1.3049 C 0 0 0 0 0 0 | |
| 33324 2.9497 0.2725 -1.9824 C 0 0 0 0 0 0 | |
| 33325 4.2652 0.5014 -1.5827 C 0 0 0 0 0 0 | |
| 33326 4.5276 1.3500 -0.5087 C 0 0 0 0 0 0 | |
| 33327 3.4732 1.9664 0.1695 C 0 0 0 0 0 0 | |
| 33328 -0.6860 -3.4268 1.6824 H 0 0 0 0 0 0 | |
| 33329 1.1238 -2.2691 2.8833 H 0 0 0 0 0 0 | |
| 33330 1.4306 0.1624 2.6112 H 0 0 0 0 0 0 | |
| 33331 -2.5605 2.2019 0.1315 H 0 0 0 0 0 0 | |
| 33332 -1.4639 1.9708 -1.0885 H 0 0 0 0 0 0 | |
| 33333 -4.2460 -3.5229 -1.1285 H 0 0 0 0 0 0 | |
| 33334 -4.8646 -2.0870 -1.9210 H 0 0 0 0 0 0 | |
| 33335 -0.7080 2.4598 1.6313 H 0 0 0 0 0 0 | |
| 33336 1.1510 3.4957 0.5424 H 0 0 0 0 0 0 | |
| 33337 0.8761 0.7086 -1.6421 H 0 0 0 0 0 0 | |
| 33338 2.7435 -0.3837 -2.8260 H 0 0 0 0 0 0 | |
| 33339 5.0868 0.0216 -2.1116 H 0 0 0 0 0 0 | |
| 33340 5.5546 1.5338 -0.1981 H 0 0 0 0 0 0 | |
| 33341 3.6960 2.6273 1.0061 H 0 0 0 0 0 0 | |
| 33342 1 2 2 0 0 0 | |
| 33343 1 6 1 0 0 0 | |
| 33344 2 3 1 0 0 0 | |
| 33345 2 12 1 0 0 0 | |
| 33346 3 4 2 0 0 0 | |
| 33347 4 5 1 0 0 0 | |
| 33348 4 7 1 0 0 0 | |
| 33349 5 6 2 0 0 0 | |
| 33350 5 10 1 0 0 0 | |
| 33351 6 11 1 0 0 0 | |
| 33352 7 8 2 0 0 0 | |
| 33353 7 21 1 0 0 0 | |
| 33354 8 9 1 0 0 0 | |
| 33355 8 22 1 0 0 0 | |
| 33356 9 10 2 0 0 0 | |
| 33357 9 23 1 0 0 0 | |
| 33358 10 13 1 0 0 0 | |
| 33359 11 24 1 0 0 0 | |
| 33360 11 25 1 0 0 0 | |
| 33361 12 26 1 0 0 0 | |
| 33362 12 27 1 0 0 0 | |
| 33363 13 14 2 0 0 0 | |
| 33364 13 28 1 0 0 0 | |
| 33365 14 15 1 0 0 0 | |
| 33366 14 29 1 0 0 0 | |
| 33367 15 16 2 0 0 0 | |
| 33368 15 20 1 0 0 0 | |
| 33369 16 17 1 0 0 0 | |
| 33370 16 30 1 0 0 0 | |
| 33371 17 18 2 0 0 0 | |
| 33372 17 31 1 0 0 0 | |
| 33373 18 19 1 0 0 0 | |
| 33374 18 32 1 0 0 0 | |
| 33375 19 20 2 0 0 0 | |
| 33376 19 33 1 0 0 0 | |
| 33377 20 34 1 0 0 0 | |
| 33378 M END | |
| 33379 > <Name> | |
| 33380 17-17 | |
| 33381 | |
| 33382 > <Family> | |
| 33383 G.2 | |
| 33384 | |
| 33385 > <PC_uM> | |
| 33386 10.000000 | |
| 33387 | |
| 33388 > <TG_uM> | |
| 33389 1.200000 | |
| 33390 | |
| 33391 > <RL_uM> | |
| 33392 1.500000 | |
| 33393 | |
| 33394 > <set> | |
| 33395 1 | |
| 33396 | |
| 33397 $$$$ | |
| 33398 17-18 | |
| 33399 Cerius2 12180216033D 1 1.00000 | |
| 33400 Structure written by MMmdl. | |
| 33401 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 33402 -2.0906 -0.8597 -4.0142 N 0 0 0 0 0 0 | |
| 33403 -1.8493 -2.1630 -4.0119 C 0 0 0 0 0 0 | |
| 33404 -0.7663 -2.7159 -3.4815 N 0 0 0 0 0 0 | |
| 33405 0.1325 -1.9125 -2.9037 C 0 0 0 0 0 0 | |
| 33406 0.0042 -0.5137 -2.8101 C 0 0 0 0 0 0 | |
| 33407 -1.1825 -0.0503 -3.4358 C 0 0 0 0 0 0 | |
| 33408 1.2521 -2.5394 -2.3836 C 0 0 0 0 0 0 | |
| 33409 2.2762 -1.8291 -1.7707 C 0 0 0 0 0 0 | |
| 33410 2.1791 -0.4514 -1.6528 C 0 0 0 0 0 0 | |
| 33411 1.0531 0.2366 -2.1343 C 0 0 0 0 0 0 | |
| 33412 -1.5352 1.2897 -3.5079 N 0 0 0 0 0 0 | |
| 33413 -2.7641 -2.9857 -4.5919 N 0 0 0 0 0 0 | |
| 33414 0.9709 1.7498 -1.9754 C 0 0 0 0 0 0 | |
| 33415 1.9814 2.4907 -1.0726 C 0 0 0 0 0 0 | |
| 33416 1.8520 2.2313 0.4145 C 0 0 0 0 0 0 | |
| 33417 0.6349 2.4236 1.0841 C 0 0 0 0 0 0 | |
| 33418 0.5357 2.2008 2.4595 C 0 0 0 0 0 0 | |
| 33419 1.6536 1.7943 3.1844 C 0 0 0 0 0 0 | |
| 33420 2.8733 1.6175 2.5360 C 0 0 0 0 0 0 | |
| 33421 2.9737 1.8408 1.1612 C 0 0 0 0 0 0 | |
| 33422 1.3445 -3.6219 -2.4641 H 0 0 0 0 0 0 | |
| 33423 3.1493 -2.3524 -1.3856 H 0 0 0 0 0 0 | |
| 33424 3.0071 0.0658 -1.1758 H 0 0 0 0 0 0 | |
| 33425 -1.7987 1.7076 -2.6193 H 0 0 0 0 0 0 | |
| 33426 -0.8692 1.8811 -3.9983 H 0 0 0 0 0 0 | |
| 33427 -2.6043 -3.9821 -4.6053 H 0 0 0 0 0 0 | |
| 33428 -3.5981 -2.5943 -5.0043 H 0 0 0 0 0 0 | |
| 33429 -0.0268 1.9997 -1.6062 H 0 0 0 0 0 0 | |
| 33430 1.0786 2.1770 -2.9804 H 0 0 0 0 0 0 | |
| 33431 1.8403 3.5707 -1.2168 H 0 0 0 0 0 0 | |
| 33432 3.0040 2.2845 -1.4117 H 0 0 0 0 0 0 | |
| 33433 -0.2500 2.7572 0.5444 H 0 0 0 0 0 0 | |
| 33434 -0.4163 2.3497 2.9662 H 0 0 0 0 0 0 | |
| 33435 1.5754 1.6216 4.2563 H 0 0 0 0 0 0 | |
| 33436 3.7505 1.3076 3.1014 H 0 0 0 0 0 0 | |
| 33437 3.9396 1.7038 0.6758 H 0 0 0 0 0 0 | |
| 33438 1 2 2 0 0 0 | |
| 33439 1 6 1 0 0 0 | |
| 33440 2 3 1 0 0 0 | |
| 33441 2 12 1 0 0 0 | |
| 33442 3 4 2 0 0 0 | |
| 33443 4 5 1 0 0 0 | |
| 33444 4 7 1 0 0 0 | |
| 33445 5 6 2 0 0 0 | |
| 33446 5 10 1 0 0 0 | |
| 33447 6 11 1 0 0 0 | |
| 33448 7 8 2 0 0 0 | |
| 33449 7 21 1 0 0 0 | |
| 33450 8 9 1 0 0 0 | |
| 33451 8 22 1 0 0 0 | |
| 33452 9 10 2 0 0 0 | |
| 33453 9 23 1 0 0 0 | |
| 33454 10 13 1 0 0 0 | |
| 33455 11 24 1 0 0 0 | |
| 33456 11 25 1 0 0 0 | |
| 33457 12 26 1 0 0 0 | |
| 33458 12 27 1 0 0 0 | |
| 33459 13 14 1 0 0 0 | |
| 33460 13 28 1 0 0 0 | |
| 33461 13 29 1 0 0 0 | |
| 33462 14 15 1 0 0 0 | |
| 33463 14 30 1 0 0 0 | |
| 33464 14 31 1 0 0 0 | |
| 33465 15 16 2 0 0 0 | |
| 33466 15 20 1 0 0 0 | |
| 33467 16 17 1 0 0 0 | |
| 33468 16 32 1 0 0 0 | |
| 33469 17 18 2 0 0 0 | |
| 33470 17 33 1 0 0 0 | |
| 33471 18 19 1 0 0 0 | |
| 33472 18 34 1 0 0 0 | |
| 33473 19 20 2 0 0 0 | |
| 33474 19 35 1 0 0 0 | |
| 33475 20 36 1 0 0 0 | |
| 33476 M END | |
| 33477 > <Name> | |
| 33478 17-18 | |
| 33479 | |
| 33480 > <Family> | |
| 33481 G.2 | |
| 33482 | |
| 33483 > <PC_uM> | |
| 33484 3.200000 | |
| 33485 | |
| 33486 > <TG_uM> | |
| 33487 0.370000 | |
| 33488 | |
| 33489 > <RL_uM> | |
| 33490 0.510000 | |
| 33491 | |
| 33492 > <set> | |
| 33493 2 | |
| 33494 | |
| 33495 $$$$ | |
| 33496 17-6 | |
| 33497 Cerius2 12180216033D 1 1.00000 | |
| 33498 Structure written by MMmdl. | |
| 33499 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 33500 -3.8179 -1.2465 1.9917 N 0 0 0 0 0 0 | |
| 33501 -3.9124 -2.5362 1.6976 C 0 0 0 0 0 0 | |
| 33502 -3.1047 -3.1661 0.8544 N 0 0 0 0 0 0 | |
| 33503 -2.1337 -2.4605 0.2664 C 0 0 0 0 0 0 | |
| 33504 -1.9051 -1.0902 0.4906 C 0 0 0 0 0 0 | |
| 33505 -2.8408 -0.5351 1.3984 C 0 0 0 0 0 0 | |
| 33506 -1.3290 -3.1599 -0.6182 C 0 0 0 0 0 0 | |
| 33507 -0.2916 -2.5500 -1.3126 C 0 0 0 0 0 0 | |
| 33508 -0.0369 -1.2027 -1.1124 C 0 0 0 0 0 0 | |
| 33509 -0.8064 -0.4471 -0.2068 C 0 0 0 0 0 0 | |
| 33510 -2.8419 0.7980 1.7756 N 0 0 0 0 0 0 | |
| 33511 -4.8995 -3.2586 2.2924 N 0 0 0 0 0 0 | |
| 33512 -0.4992 1.0295 -0.0056 C 0 0 0 0 0 0 | |
| 33513 0.7119 1.4953 -0.6645 N 0 0 0 0 0 0 | |
| 33514 2.0090 1.4213 -0.1801 C 0 0 0 0 0 0 | |
| 33515 2.3306 0.8065 1.0386 C 0 0 0 0 0 0 | |
| 33516 3.6486 0.7447 1.5086 C 0 0 0 0 0 0 | |
| 33517 4.6705 1.3059 0.7495 C 0 0 0 0 0 0 | |
| 33518 4.3801 1.9213 -0.4719 C 0 0 0 0 0 0 | |
| 33519 3.0636 1.9805 -0.9404 C 0 0 0 0 0 0 | |
| 33520 2.6859 2.5621 -2.1299 O 0 0 0 0 0 0 | |
| 33521 3.7191 3.1232 -2.9369 C 0 0 0 0 0 0 | |
| 33522 3.7988 0.1131 2.7132 O 0 0 0 0 0 0 | |
| 33523 5.1238 0.0330 3.2361 C 0 0 0 0 0 0 | |
| 33524 -1.5157 -4.2202 -0.7864 H 0 0 0 0 0 0 | |
| 33525 0.3150 -3.1265 -2.0081 H 0 0 0 0 0 0 | |
| 33526 0.7774 -0.7481 -1.6746 H 0 0 0 0 0 0 | |
| 33527 -2.0680 1.0869 2.3676 H 0 0 0 0 0 0 | |
| 33528 -3.0179 1.4687 1.0329 H 0 0 0 0 0 0 | |
| 33529 -4.9966 -4.2412 2.0838 H 0 0 0 0 0 0 | |
| 33530 -5.5332 -2.8052 2.9337 H 0 0 0 0 0 0 | |
| 33531 -0.4340 1.2707 1.0581 H 0 0 0 0 0 0 | |
| 33532 -1.3327 1.5990 -0.4320 H 0 0 0 0 0 0 | |
| 33533 0.5917 1.9517 -1.5693 H 0 0 0 0 0 0 | |
| 33534 1.5528 0.3525 1.6483 H 0 0 0 0 0 0 | |
| 33535 5.7083 1.2843 1.0722 H 0 0 0 0 0 0 | |
| 33536 5.2100 2.3448 -1.0312 H 0 0 0 0 0 0 | |
| 33537 3.2521 3.5271 -3.8402 H 0 0 0 0 0 0 | |
| 33538 4.4366 2.3569 -3.2474 H 0 0 0 0 0 0 | |
| 33539 4.2157 3.9505 -2.4199 H 0 0 0 0 0 0 | |
| 33540 5.0713 -0.4918 4.1950 H 0 0 0 0 0 0 | |
| 33541 5.5341 1.0308 3.4230 H 0 0 0 0 0 0 | |
| 33542 5.7738 -0.5472 2.5728 H 0 0 0 0 0 0 | |
| 33543 1 2 2 0 0 0 | |
| 33544 1 6 1 0 0 0 | |
| 33545 2 3 1 0 0 0 | |
| 33546 2 12 1 0 0 0 | |
| 33547 3 4 2 0 0 0 | |
| 33548 4 5 1 0 0 0 | |
| 33549 4 7 1 0 0 0 | |
| 33550 5 6 2 0 0 0 | |
| 33551 5 10 1 0 0 0 | |
| 33552 6 11 1 0 0 0 | |
| 33553 7 8 2 0 0 0 | |
| 33554 7 25 1 0 0 0 | |
| 33555 8 9 1 0 0 0 | |
| 33556 8 26 1 0 0 0 | |
| 33557 9 10 2 0 0 0 | |
| 33558 9 27 1 0 0 0 | |
| 33559 10 13 1 0 0 0 | |
| 33560 11 28 1 0 0 0 | |
| 33561 11 29 1 0 0 0 | |
| 33562 12 30 1 0 0 0 | |
| 33563 12 31 1 0 0 0 | |
| 33564 13 14 1 0 0 0 | |
| 33565 13 32 1 0 0 0 | |
| 33566 13 33 1 0 0 0 | |
| 33567 14 15 1 0 0 0 | |
| 33568 14 34 1 0 0 0 | |
| 33569 15 16 2 0 0 0 | |
| 33570 15 20 1 0 0 0 | |
| 33571 16 17 1 0 0 0 | |
| 33572 16 35 1 0 0 0 | |
| 33573 17 18 2 0 0 0 | |
| 33574 17 23 1 0 0 0 | |
| 33575 18 19 1 0 0 0 | |
| 33576 18 36 1 0 0 0 | |
| 33577 19 20 2 0 0 0 | |
| 33578 19 37 1 0 0 0 | |
| 33579 20 21 1 0 0 0 | |
| 33580 21 22 1 0 0 0 | |
| 33581 22 38 1 0 0 0 | |
| 33582 22 39 1 0 0 0 | |
| 33583 22 40 1 0 0 0 | |
| 33584 23 24 1 0 0 0 | |
| 33585 24 41 1 0 0 0 | |
| 33586 24 42 1 0 0 0 | |
| 33587 24 43 1 0 0 0 | |
| 33588 M END | |
| 33589 > <Name> | |
| 33590 17-6 | |
| 33591 | |
| 33592 > <Family> | |
| 33593 G.2 | |
| 33594 | |
| 33595 > <PC_uM> | |
| 33596 >5 | |
| 33597 | |
| 33598 > <TG_uM> | |
| 33599 >5 | |
| 33600 | |
| 33601 > <RL_uM> | |
| 33602 >5 | |
| 33603 | |
| 33604 > <set> | |
| 33605 2 | |
| 33606 | |
| 33607 $$$$ | |
| 33608 17-8 | |
| 33609 Cerius2 12180216033D 1 1.00000 | |
| 33610 Structure written by MMmdl. | |
| 33611 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 33612 -4.3699 -0.9634 1.7196 N 0 0 0 0 0 0 | |
| 33613 -4.7358 -1.9511 0.9156 C 0 0 0 0 0 0 | |
| 33614 -3.8985 -2.6168 0.1320 N 0 0 0 0 0 0 | |
| 33615 -2.6076 -2.2726 0.1519 C 0 0 0 0 0 0 | |
| 33616 -2.0730 -1.2398 0.9474 C 0 0 0 0 0 0 | |
| 33617 -3.0692 -0.6131 1.7390 C 0 0 0 0 0 0 | |
| 33618 -1.7811 -3.0130 -0.6799 C 0 0 0 0 0 0 | |
| 33619 -0.4148 -2.7810 -0.7659 C 0 0 0 0 0 0 | |
| 33620 0.1448 -1.7719 -0.0042 C 0 0 0 0 0 0 | |
| 33621 -0.6513 -0.9793 0.8513 C 0 0 0 0 0 0 | |
| 33622 -2.8097 0.4078 2.6368 N 0 0 0 0 0 0 | |
| 33623 -6.0476 -2.3110 0.8949 N 0 0 0 0 0 0 | |
| 33624 0.0970 0.1112 1.6026 C 0 0 0 0 0 0 | |
| 33625 0.5976 1.1488 0.6841 N 0 0 0 0 0 0 | |
| 33626 1.9672 1.3519 0.5187 C 0 0 0 0 0 0 | |
| 33627 2.7981 1.4000 1.6577 C 0 0 0 0 0 0 | |
| 33628 4.1792 1.6146 1.5751 C 0 0 0 0 0 0 | |
| 33629 4.7631 1.7839 0.3275 C 0 0 0 0 0 0 | |
| 33630 3.9724 1.7416 -0.8243 C 0 0 0 0 0 0 | |
| 33631 2.5880 1.5285 -0.7442 C 0 0 0 0 0 0 | |
| 33632 1.7783 1.4376 -1.8510 O 0 0 0 0 0 0 | |
| 33633 2.3794 1.5835 -3.1345 C 0 0 0 0 0 0 | |
| 33634 4.8306 1.6404 2.7779 O 0 0 0 0 0 0 | |
| 33635 6.2351 1.8918 2.7411 C 0 0 0 0 0 0 | |
| 33636 -0.3663 1.8765 -0.1361 C 0 0 0 0 0 0 | |
| 33637 -2.2110 -3.8077 -1.2888 H 0 0 0 0 0 0 | |
| 33638 0.2047 -3.3823 -1.4272 H 0 0 0 0 0 0 | |
| 33639 1.2162 -1.5862 -0.0821 H 0 0 0 0 0 0 | |
| 33640 -2.2540 0.1421 3.4460 H 0 0 0 0 0 0 | |
| 33641 -2.4812 1.2792 2.2315 H 0 0 0 0 0 0 | |
| 33642 -6.3498 -3.0662 0.2979 H 0 0 0 0 0 0 | |
| 33643 -6.7086 -1.8284 1.4857 H 0 0 0 0 0 0 | |
| 33644 0.9139 -0.3889 2.1406 H 0 0 0 0 0 0 | |
| 33645 -0.4814 0.5934 2.3850 H 0 0 0 0 0 0 | |
| 33646 2.3591 1.2995 2.6499 H 0 0 0 0 0 0 | |
| 33647 5.8299 1.9505 0.2060 H 0 0 0 0 0 0 | |
| 33648 4.4792 1.8732 -1.7769 H 0 0 0 0 0 0 | |
| 33649 1.5873 1.4937 -3.8841 H 0 0 0 0 0 0 | |
| 33650 3.1055 0.7860 -3.3211 H 0 0 0 0 0 0 | |
| 33651 2.8326 2.5734 -3.2475 H 0 0 0 0 0 0 | |
| 33652 6.5999 1.8930 3.7725 H 0 0 0 0 0 0 | |
| 33653 6.4473 2.8755 2.3096 H 0 0 0 0 0 0 | |
| 33654 6.7620 1.0984 2.2013 H 0 0 0 0 0 0 | |
| 33655 -0.6017 1.3269 -1.0533 H 0 0 0 0 0 0 | |
| 33656 0.0002 2.8758 -0.3976 H 0 0 0 0 0 0 | |
| 33657 -1.3020 2.0230 0.4124 H 0 0 0 0 0 0 | |
| 33658 1 2 2 0 0 0 | |
| 33659 1 6 1 0 0 0 | |
| 33660 2 3 1 0 0 0 | |
| 33661 2 12 1 0 0 0 | |
| 33662 3 4 2 0 0 0 | |
| 33663 4 5 1 0 0 0 | |
| 33664 4 7 1 0 0 0 | |
| 33665 5 6 2 0 0 0 | |
| 33666 5 10 1 0 0 0 | |
| 33667 6 11 1 0 0 0 | |
| 33668 7 8 2 0 0 0 | |
| 33669 7 26 1 0 0 0 | |
| 33670 8 9 1 0 0 0 | |
| 33671 8 27 1 0 0 0 | |
| 33672 9 10 2 0 0 0 | |
| 33673 9 28 1 0 0 0 | |
| 33674 10 13 1 0 0 0 | |
| 33675 11 29 1 0 0 0 | |
| 33676 11 30 1 0 0 0 | |
| 33677 12 31 1 0 0 0 | |
| 33678 12 32 1 0 0 0 | |
| 33679 13 14 1 0 0 0 | |
| 33680 13 33 1 0 0 0 | |
| 33681 13 34 1 0 0 0 | |
| 33682 14 15 1 0 0 0 | |
| 33683 14 25 1 0 0 0 | |
| 33684 15 16 2 0 0 0 | |
| 33685 15 20 1 0 0 0 | |
| 33686 16 17 1 0 0 0 | |
| 33687 16 35 1 0 0 0 | |
| 33688 17 18 2 0 0 0 | |
| 33689 17 23 1 0 0 0 | |
| 33690 18 19 1 0 0 0 | |
| 33691 18 36 1 0 0 0 | |
| 33692 19 20 2 0 0 0 | |
| 33693 19 37 1 0 0 0 | |
| 33694 20 21 1 0 0 0 | |
| 33695 21 22 1 0 0 0 | |
| 33696 22 38 1 0 0 0 | |
| 33697 22 39 1 0 0 0 | |
| 33698 22 40 1 0 0 0 | |
| 33699 23 24 1 0 0 0 | |
| 33700 24 41 1 0 0 0 | |
| 33701 24 42 1 0 0 0 | |
| 33702 24 43 1 0 0 0 | |
| 33703 25 44 1 0 0 0 | |
| 33704 25 45 1 0 0 0 | |
| 33705 25 46 1 0 0 0 | |
| 33706 M END | |
| 33707 > <Name> | |
| 33708 17-8 | |
| 33709 | |
| 33710 > <Family> | |
| 33711 G.2 | |
| 33712 | |
| 33713 > <PC_uM> | |
| 33714 >40 | |
| 33715 | |
| 33716 > <TG_uM> | |
| 33717 >40 | |
| 33718 | |
| 33719 > <RL_uM> | |
| 33720 84.000000 | |
| 33721 | |
| 33722 > <set> | |
| 33723 0 | |
| 33724 | |
| 33725 $$$$ | |
| 33726 17-10 | |
| 33727 Cerius2 12180216033D 1 1.00000 | |
| 33728 Structure written by MMmdl. | |
| 33729 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 33730 -3.8368 -0.2560 -0.1084 N 0 0 0 0 0 0 | |
| 33731 -3.8032 -1.4062 -0.7667 C 0 0 0 0 0 0 | |
| 33732 -2.7946 -2.2664 -0.7086 N 0 0 0 0 0 0 | |
| 33733 -1.7393 -1.9491 0.0476 C 0 0 0 0 0 0 | |
| 33734 -1.6224 -0.7529 0.7798 C 0 0 0 0 0 0 | |
| 33735 -2.7735 0.0651 0.6531 C 0 0 0 0 0 0 | |
| 33736 -0.7201 -2.8888 0.0860 C 0 0 0 0 0 0 | |
| 33737 0.4379 -2.6968 0.8307 C 0 0 0 0 0 0 | |
| 33738 0.5948 -1.5240 1.5477 C 0 0 0 0 0 0 | |
| 33739 -0.4054 -0.5324 1.5322 C 0 0 0 0 0 0 | |
| 33740 -2.9423 1.2600 1.3364 N 0 0 0 0 0 0 | |
| 33741 -4.8713 -1.7315 -1.5440 N 0 0 0 0 0 0 | |
| 33742 -0.0774 0.7474 2.2818 C 0 0 0 0 0 0 | |
| 33743 0.4738 1.8715 1.3875 C 0 0 0 0 0 0 | |
| 33744 1.8520 1.5842 0.8232 C 0 0 0 0 0 0 | |
| 33745 2.9747 1.7667 1.6516 C 0 0 0 0 0 0 | |
| 33746 4.2646 1.4823 1.1984 C 0 0 0 0 0 0 | |
| 33747 4.4374 1.0157 -0.1017 C 0 0 0 0 0 0 | |
| 33748 3.3297 0.8296 -0.9392 C 0 0 0 0 0 0 | |
| 33749 2.0363 1.1006 -0.4842 C 0 0 0 0 0 0 | |
| 33750 0.9068 0.9468 -1.2441 O 0 0 0 0 0 0 | |
| 33751 1.0107 0.0901 -2.3794 C 0 0 0 0 0 0 | |
| 33752 5.2570 1.7026 2.1128 O 0 0 0 0 0 0 | |
| 33753 6.5854 1.3746 1.7083 C 0 0 0 0 0 0 | |
| 33754 -0.8255 -3.8123 -0.4826 H 0 0 0 0 0 0 | |
| 33755 1.2174 -3.4557 0.8386 H 0 0 0 0 0 0 | |
| 33756 1.5179 -1.3725 2.1074 H 0 0 0 0 0 0 | |
| 33757 -3.0062 1.1611 2.3468 H 0 0 0 0 0 0 | |
| 33758 -2.2935 1.9994 1.0892 H 0 0 0 0 0 0 | |
| 33759 -4.8730 -2.6025 -2.0536 H 0 0 0 0 0 0 | |
| 33760 -5.6579 -1.1016 -1.6019 H 0 0 0 0 0 0 | |
| 33761 0.6499 0.5243 3.0749 H 0 0 0 0 0 0 | |
| 33762 -0.9556 1.0956 2.8309 H 0 0 0 0 0 0 | |
| 33763 0.5375 2.7923 1.9824 H 0 0 0 0 0 0 | |
| 33764 -0.2220 2.1054 0.5749 H 0 0 0 0 0 0 | |
| 33765 2.8395 2.1298 2.6703 H 0 0 0 0 0 0 | |
| 33766 5.4203 0.7867 -0.5054 H 0 0 0 0 0 0 | |
| 33767 3.5168 0.4756 -1.9499 H 0 0 0 0 0 0 | |
| 33768 -0.0012 -0.0832 -2.7584 H 0 0 0 0 0 0 | |
| 33769 1.4371 -0.8822 -2.1105 H 0 0 0 0 0 0 | |
| 33770 1.5873 0.5705 -3.1761 H 0 0 0 0 0 0 | |
| 33771 7.2508 1.5831 2.5515 H 0 0 0 0 0 0 | |
| 33772 6.9052 1.9987 0.8675 H 0 0 0 0 0 0 | |
| 33773 6.6724 0.3094 1.4697 H 0 0 0 0 0 0 | |
| 33774 1 2 2 0 0 0 | |
| 33775 1 6 1 0 0 0 | |
| 33776 2 3 1 0 0 0 | |
| 33777 2 12 1 0 0 0 | |
| 33778 3 4 2 0 0 0 | |
| 33779 4 5 1 0 0 0 | |
| 33780 4 7 1 0 0 0 | |
| 33781 5 6 2 0 0 0 | |
| 33782 5 10 1 0 0 0 | |
| 33783 6 11 1 0 0 0 | |
| 33784 7 8 2 0 0 0 | |
| 33785 7 25 1 0 0 0 | |
| 33786 8 9 1 0 0 0 | |
| 33787 8 26 1 0 0 0 | |
| 33788 9 10 2 0 0 0 | |
| 33789 9 27 1 0 0 0 | |
| 33790 10 13 1 0 0 0 | |
| 33791 11 28 1 0 0 0 | |
| 33792 11 29 1 0 0 0 | |
| 33793 12 30 1 0 0 0 | |
| 33794 12 31 1 0 0 0 | |
| 33795 13 14 1 0 0 0 | |
| 33796 13 32 1 0 0 0 | |
| 33797 13 33 1 0 0 0 | |
| 33798 14 15 1 0 0 0 | |
| 33799 14 34 1 0 0 0 | |
| 33800 14 35 1 0 0 0 | |
| 33801 15 16 2 0 0 0 | |
| 33802 15 20 1 0 0 0 | |
| 33803 16 17 1 0 0 0 | |
| 33804 16 36 1 0 0 0 | |
| 33805 17 18 2 0 0 0 | |
| 33806 17 23 1 0 0 0 | |
| 33807 18 19 1 0 0 0 | |
| 33808 18 37 1 0 0 0 | |
| 33809 19 20 2 0 0 0 | |
| 33810 19 38 1 0 0 0 | |
| 33811 20 21 1 0 0 0 | |
| 33812 21 22 1 0 0 0 | |
| 33813 22 39 1 0 0 0 | |
| 33814 22 40 1 0 0 0 | |
| 33815 22 41 1 0 0 0 | |
| 33816 23 24 1 0 0 0 | |
| 33817 24 42 1 0 0 0 | |
| 33818 24 43 1 0 0 0 | |
| 33819 24 44 1 0 0 0 | |
| 33820 M END | |
| 33821 > <Name> | |
| 33822 17-10 | |
| 33823 | |
| 33824 > <Family> | |
| 33825 G.2 | |
| 33826 | |
| 33827 > <PC_uM> | |
| 33828 19.000000 | |
| 33829 | |
| 33830 > <TG_uM> | |
| 33831 5.900000 | |
| 33832 | |
| 33833 > <RL_uM> | |
| 33834 4.100000 | |
| 33835 | |
| 33836 > <set> | |
| 33837 0 | |
| 33838 | |
| 33839 $$$$ | |
| 33840 17-19 | |
| 33841 Cerius2 12180216033D 1 1.00000 | |
| 33842 Structure written by MMmdl. | |
| 33843 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 33844 -3.1269 -3.3520 -0.6247 N 0 0 0 0 0 0 | |
| 33845 -2.8973 -4.6536 -0.7530 C 0 0 0 0 0 0 | |
| 33846 -1.6854 -5.1942 -0.8309 N 0 0 0 0 0 0 | |
| 33847 -0.6268 -4.3783 -0.7765 C 0 0 0 0 0 0 | |
| 33848 -0.7256 -2.9848 -0.6415 C 0 0 0 0 0 0 | |
| 33849 -2.0620 -2.5307 -0.5698 C 0 0 0 0 0 0 | |
| 33850 0.6260 -4.9721 -0.8607 C 0 0 0 0 0 0 | |
| 33851 1.8041 -4.2302 -0.8157 C 0 0 0 0 0 0 | |
| 33852 1.7352 -2.8530 -0.6823 C 0 0 0 0 0 0 | |
| 33853 0.4890 -2.2207 -0.5946 C 0 0 0 0 0 0 | |
| 33854 -2.3964 -1.1871 -0.4373 N 0 0 0 0 0 0 | |
| 33855 -3.9688 -5.4897 -0.8085 N 0 0 0 0 0 0 | |
| 33856 0.5138 -0.7921 -0.4568 C 0 0 0 0 0 0 | |
| 33857 0.5787 0.4026 -0.3412 C 0 0 0 0 0 0 | |
| 33858 0.6659 1.8281 -0.2029 C 0 0 0 0 0 0 | |
| 33859 -0.5156 2.5792 -0.2558 C 0 0 0 0 0 0 | |
| 33860 -0.4839 3.9692 -0.1274 C 0 0 0 0 0 0 | |
| 33861 0.7419 4.6057 0.0554 C 0 0 0 0 0 0 | |
| 33862 1.9283 3.8602 0.1098 C 0 0 0 0 0 0 | |
| 33863 1.9033 2.4683 -0.0182 C 0 0 0 0 0 0 | |
| 33864 3.0124 1.6619 0.0226 O 0 0 0 0 0 0 | |
| 33865 4.2752 2.2952 0.2162 C 0 0 0 0 0 0 | |
| 33866 -1.7048 4.5812 -0.1973 O 0 0 0 0 0 0 | |
| 33867 -1.7193 6.0027 -0.0722 C 0 0 0 0 0 0 | |
| 33868 0.6955 -6.0545 -0.9656 H 0 0 0 0 0 0 | |
| 33869 2.7685 -4.7294 -0.8845 H 0 0 0 0 0 0 | |
| 33870 2.6574 -2.2740 -0.6467 H 0 0 0 0 0 0 | |
| 33871 -2.0648 -0.7647 0.4278 H 0 0 0 0 0 0 | |
| 33872 -2.1026 -0.6120 -1.2245 H 0 0 0 0 0 0 | |
| 33873 -3.8240 -6.4838 -0.9050 H 0 0 0 0 0 0 | |
| 33874 -4.9024 -5.1103 -0.7516 H 0 0 0 0 0 0 | |
| 33875 -1.4721 2.0787 -0.3987 H 0 0 0 0 0 0 | |
| 33876 0.8191 5.6851 0.1604 H 0 0 0 0 0 0 | |
| 33877 2.8563 4.4076 0.2539 H 0 0 0 0 0 0 | |
| 33878 5.0407 1.5133 0.2267 H 0 0 0 0 0 0 | |
| 33879 4.3129 2.8115 1.1809 H 0 0 0 0 0 0 | |
| 33880 4.5049 2.9755 -0.6103 H 0 0 0 0 0 0 | |
| 33881 -2.7598 6.3325 -0.1494 H 0 0 0 0 0 0 | |
| 33882 -1.1579 6.4745 -0.8853 H 0 0 0 0 0 0 | |
| 33883 -1.3413 6.3151 0.9067 H 0 0 0 0 0 0 | |
| 33884 1 2 1 0 0 0 | |
| 33885 1 6 2 0 0 0 | |
| 33886 2 3 2 0 0 0 | |
| 33887 2 12 1 0 0 0 | |
| 33888 3 4 1 0 0 0 | |
| 33889 4 5 1 0 0 0 | |
| 33890 4 7 2 0 0 0 | |
| 33891 5 6 1 0 0 0 | |
| 33892 5 10 2 0 0 0 | |
| 33893 6 11 1 0 0 0 | |
| 33894 7 8 1 0 0 0 | |
| 33895 7 25 1 0 0 0 | |
| 33896 8 9 2 0 0 0 | |
| 33897 8 26 1 0 0 0 | |
| 33898 9 10 1 0 0 0 | |
| 33899 9 27 1 0 0 0 | |
| 33900 10 13 1 0 0 0 | |
| 33901 11 28 1 0 0 0 | |
| 33902 11 29 1 0 0 0 | |
| 33903 12 30 1 0 0 0 | |
| 33904 12 31 1 0 0 0 | |
| 33905 13 14 3 0 0 0 | |
| 33906 14 15 1 0 0 0 | |
| 33907 15 16 2 0 0 0 | |
| 33908 15 20 1 0 0 0 | |
| 33909 16 17 1 0 0 0 | |
| 33910 16 32 1 0 0 0 | |
| 33911 17 18 2 0 0 0 | |
| 33912 17 23 1 0 0 0 | |
| 33913 18 19 1 0 0 0 | |
| 33914 18 33 1 0 0 0 | |
| 33915 19 20 2 0 0 0 | |
| 33916 19 34 1 0 0 0 | |
| 33917 20 21 1 0 0 0 | |
| 33918 21 22 1 0 0 0 | |
| 33919 22 35 1 0 0 0 | |
| 33920 22 36 1 0 0 0 | |
| 33921 22 37 1 0 0 0 | |
| 33922 23 24 1 0 0 0 | |
| 33923 24 38 1 0 0 0 | |
| 33924 24 39 1 0 0 0 | |
| 33925 24 40 1 0 0 0 | |
| 33926 M END | |
| 33927 > <Name> | |
| 33928 17-19 | |
| 33929 | |
| 33930 > <Family> | |
| 33931 G.2 | |
| 33932 | |
| 33933 > <PC_uM> | |
| 33934 >18 | |
| 33935 | |
| 33936 > <TG_uM> | |
| 33937 >18 | |
| 33938 | |
| 33939 > <RL_uM> | |
| 33940 >18 | |
| 33941 | |
| 33942 > <set> | |
| 33943 2 | |
| 33944 | |
| 33945 $$$$ | |
| 33946 17-7 | |
| 33947 Cerius2 12180216033D 1 1.00000 | |
| 33948 Structure written by MMmdl. | |
| 33949 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 33950 -3.9084 1.0568 1.4810 N 0 0 0 0 0 0 | |
| 33951 -4.9042 0.1832 1.3978 C 0 0 0 0 0 0 | |
| 33952 -4.7569 -1.1305 1.5357 N 0 0 0 0 0 0 | |
| 33953 -3.5290 -1.6053 1.7664 C 0 0 0 0 0 0 | |
| 33954 -2.3821 -0.7983 1.8709 C 0 0 0 0 0 0 | |
| 33955 -2.6703 0.5768 1.7042 C 0 0 0 0 0 0 | |
| 33956 -3.4156 -2.9811 1.9044 C 0 0 0 0 0 0 | |
| 33957 -2.1948 -3.6052 2.1368 C 0 0 0 0 0 0 | |
| 33958 -1.0467 -2.8369 2.2398 C 0 0 0 0 0 0 | |
| 33959 -1.1091 -1.4365 2.1132 C 0 0 0 0 0 0 | |
| 33960 -1.7039 1.5670 1.8363 N 0 0 0 0 0 0 | |
| 33961 -6.1557 0.6586 1.1580 N 0 0 0 0 0 0 | |
| 33962 0.1979 -0.6798 2.2391 C 0 0 0 0 0 0 | |
| 33963 0.5678 -0.0730 0.9678 N 0 0 0 0 0 0 | |
| 33964 1.7407 0.6371 0.7659 C 0 0 0 0 0 0 | |
| 33965 2.6500 0.9261 1.7946 C 0 0 0 0 0 0 | |
| 33966 3.8208 1.6507 1.5473 C 0 0 0 0 0 0 | |
| 33967 4.0678 2.1173 0.2486 C 0 0 0 0 0 0 | |
| 33968 3.1469 1.9019 -0.7857 C 0 0 0 0 0 0 | |
| 33969 1.9974 1.1528 -0.5163 C 0 0 0 0 0 0 | |
| 33970 4.7730 1.9571 2.4867 O 0 0 0 0 0 0 | |
| 33971 4.6168 1.3855 3.7832 C 0 0 0 0 0 0 | |
| 33972 3.4672 2.4472 -2.0025 O 0 0 0 0 0 0 | |
| 33973 2.4813 2.3629 -3.0296 C 0 0 0 0 0 0 | |
| 33974 5.2054 2.8556 0.0033 O 0 0 0 0 0 0 | |
| 33975 6.2578 1.9877 -0.4348 C 0 0 0 0 0 0 | |
| 33976 -4.3087 -3.5999 1.8280 H 0 0 0 0 0 0 | |
| 33977 -2.1448 -4.6882 2.2346 H 0 0 0 0 0 0 | |
| 33978 -0.0962 -3.3392 2.4193 H 0 0 0 0 0 0 | |
| 33979 -1.4295 1.7513 2.7984 H 0 0 0 0 0 0 | |
| 33980 -0.8684 1.3981 1.2701 H 0 0 0 0 0 0 | |
| 33981 -6.9301 0.0154 1.0851 H 0 0 0 0 0 0 | |
| 33982 -6.3008 1.6504 1.0380 H 0 0 0 0 0 0 | |
| 33983 0.9937 -1.3675 2.5523 H 0 0 0 0 0 0 | |
| 33984 0.1071 0.0666 3.0364 H 0 0 0 0 0 0 | |
| 33985 0.0805 -0.4250 0.1441 H 0 0 0 0 0 0 | |
| 33986 2.4386 0.5697 2.7978 H 0 0 0 0 0 0 | |
| 33987 1.2710 0.9520 -1.3002 H 0 0 0 0 0 0 | |
| 33988 5.4950 1.6633 4.3739 H 0 0 0 0 0 0 | |
| 33989 4.5822 0.2917 3.7337 H 0 0 0 0 0 0 | |
| 33990 3.7317 1.7908 4.2851 H 0 0 0 0 0 0 | |
| 33991 2.8693 2.8965 -3.9025 H 0 0 0 0 0 0 | |
| 33992 1.5501 2.8523 -2.7251 H 0 0 0 0 0 0 | |
| 33993 2.3079 1.3222 -3.3219 H 0 0 0 0 0 0 | |
| 33994 7.1610 2.5927 -0.5537 H 0 0 0 0 0 0 | |
| 33995 6.0178 1.5393 -1.4036 H 0 0 0 0 0 0 | |
| 33996 6.4660 1.2055 0.3041 H 0 0 0 0 0 0 | |
| 33997 1 2 2 0 0 0 | |
| 33998 1 6 1 0 0 0 | |
| 33999 2 3 1 0 0 0 | |
| 34000 2 12 1 0 0 0 | |
| 34001 3 4 2 0 0 0 | |
| 34002 4 5 1 0 0 0 | |
| 34003 4 7 1 0 0 0 | |
| 34004 5 6 2 0 0 0 | |
| 34005 5 10 1 0 0 0 | |
| 34006 6 11 1 0 0 0 | |
| 34007 7 8 2 0 0 0 | |
| 34008 7 27 1 0 0 0 | |
| 34009 8 9 1 0 0 0 | |
| 34010 8 28 1 0 0 0 | |
| 34011 9 10 2 0 0 0 | |
| 34012 9 29 1 0 0 0 | |
| 34013 10 13 1 0 0 0 | |
| 34014 11 30 1 0 0 0 | |
| 34015 11 31 1 0 0 0 | |
| 34016 12 32 1 0 0 0 | |
| 34017 12 33 1 0 0 0 | |
| 34018 13 14 1 0 0 0 | |
| 34019 13 34 1 0 0 0 | |
| 34020 13 35 1 0 0 0 | |
| 34021 14 15 1 0 0 0 | |
| 34022 14 36 1 0 0 0 | |
| 34023 15 16 2 0 0 0 | |
| 34024 15 20 1 0 0 0 | |
| 34025 16 17 1 0 0 0 | |
| 34026 16 37 1 0 0 0 | |
| 34027 17 18 2 0 0 0 | |
| 34028 17 21 1 0 0 0 | |
| 34029 18 19 1 0 0 0 | |
| 34030 18 25 1 0 0 0 | |
| 34031 19 20 2 0 0 0 | |
| 34032 19 23 1 0 0 0 | |
| 34033 20 38 1 0 0 0 | |
| 34034 21 22 1 0 0 0 | |
| 34035 22 39 1 0 0 0 | |
| 34036 22 40 1 0 0 0 | |
| 34037 22 41 1 0 0 0 | |
| 34038 23 24 1 0 0 0 | |
| 34039 24 42 1 0 0 0 | |
| 34040 24 43 1 0 0 0 | |
| 34041 24 44 1 0 0 0 | |
| 34042 25 26 1 0 0 0 | |
| 34043 26 45 1 0 0 0 | |
| 34044 26 46 1 0 0 0 | |
| 34045 26 47 1 0 0 0 | |
| 34046 M END | |
| 34047 > <Name> | |
| 34048 17-7 | |
| 34049 | |
| 34050 > <Family> | |
| 34051 G.2 | |
| 34052 | |
| 34053 > <PC_uM> | |
| 34054 >20 | |
| 34055 | |
| 34056 > <TG_uM> | |
| 34057 >20 | |
| 34058 | |
| 34059 > <RL_uM> | |
| 34060 >20 | |
| 34061 | |
| 34062 > <set> | |
| 34063 0 | |
| 34064 | |
| 34065 $$$$ | |
| 34066 17-9 | |
| 34067 Cerius2 12180216033D 1 1.00000 | |
| 34068 Structure written by MMmdl. | |
| 34069 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 34070 -4.7309 -0.3546 3.0635 N 0 0 0 0 0 0 | |
| 34071 -5.2078 -1.4454 2.4818 C 0 0 0 0 0 0 | |
| 34072 -4.4668 -2.2967 1.7858 N 0 0 0 0 0 0 | |
| 34073 -3.1627 -2.0376 1.6550 C 0 0 0 0 0 0 | |
| 34074 -2.5171 -0.9116 2.2033 C 0 0 0 0 0 0 | |
| 34075 -3.4161 -0.0921 2.9334 C 0 0 0 0 0 0 | |
| 34076 -2.4409 -2.9711 0.9267 C 0 0 0 0 0 0 | |
| 34077 -1.0750 -2.8469 0.7091 C 0 0 0 0 0 0 | |
| 34078 -0.4084 -1.7498 1.2233 C 0 0 0 0 0 0 | |
| 34079 -1.0958 -0.7610 1.9601 C 0 0 0 0 0 0 | |
| 34080 -3.0378 1.0556 3.6076 N 0 0 0 0 0 0 | |
| 34081 -6.5354 -1.7118 2.6075 N 0 0 0 0 0 0 | |
| 34082 -0.2389 0.4005 2.4429 C 0 0 0 0 0 0 | |
| 34083 0.2819 1.1937 1.3097 N 0 0 0 0 0 0 | |
| 34084 1.6321 1.2164 0.9767 C 0 0 0 0 0 0 | |
| 34085 2.6355 1.1151 1.9594 C 0 0 0 0 0 0 | |
| 34086 3.9985 1.1234 1.6358 C 0 0 0 0 0 0 | |
| 34087 4.3734 1.2363 0.2911 C 0 0 0 0 0 0 | |
| 34088 3.4106 1.3839 -0.7148 C 0 0 0 0 0 0 | |
| 34089 2.0562 1.3633 -0.3596 C 0 0 0 0 0 0 | |
| 34090 5.0251 1.0400 2.5422 O 0 0 0 0 0 0 | |
| 34091 4.6757 0.8598 3.9129 C 0 0 0 0 0 0 | |
| 34092 3.8891 1.5307 -1.9920 O 0 0 0 0 0 0 | |
| 34093 2.9347 1.7566 -3.0271 C 0 0 0 0 0 0 | |
| 34094 5.7108 1.2801 -0.0392 O 0 0 0 0 0 0 | |
| 34095 6.1890 -0.0443 -0.3002 C 0 0 0 0 0 0 | |
| 34096 -0.7033 1.8397 0.4396 C 0 0 0 0 0 0 | |
| 34097 -2.9557 -3.8372 0.5115 H 0 0 0 0 0 0 | |
| 34098 -0.5385 -3.6011 0.1374 H 0 0 0 0 0 0 | |
| 34099 0.6625 -1.6542 1.0434 H 0 0 0 0 0 0 | |
| 34100 -2.4178 0.9093 4.4004 H 0 0 0 0 0 0 | |
| 34101 -2.7223 1.8252 3.0249 H 0 0 0 0 0 0 | |
| 34102 -6.9243 -2.5354 2.1727 H 0 0 0 0 0 0 | |
| 34103 -7.1245 -1.0816 3.1316 H 0 0 0 0 0 0 | |
| 34104 0.5578 -0.0412 3.0529 H 0 0 0 0 0 0 | |
| 34105 -0.7486 1.0797 3.1194 H 0 0 0 0 0 0 | |
| 34106 2.3378 1.0684 3.0024 H 0 0 0 0 0 0 | |
| 34107 1.3015 1.4403 -1.1364 H 0 0 0 0 0 0 | |
| 34108 5.6052 0.7695 4.4833 H 0 0 0 0 0 0 | |
| 34109 4.1052 -0.0636 4.0571 H 0 0 0 0 0 0 | |
| 34110 4.1322 1.7296 4.2961 H 0 0 0 0 0 0 | |
| 34111 3.4856 1.8935 -3.9625 H 0 0 0 0 0 0 | |
| 34112 2.3595 2.6696 -2.8420 H 0 0 0 0 0 0 | |
| 34113 2.2784 0.8893 -3.1512 H 0 0 0 0 0 0 | |
| 34114 7.2505 0.0291 -0.5547 H 0 0 0 0 0 0 | |
| 34115 5.6664 -0.4947 -1.1510 H 0 0 0 0 0 0 | |
| 34116 6.0959 -0.6824 0.5851 H 0 0 0 0 0 0 | |
| 34117 -0.3475 2.8185 0.0983 H 0 0 0 0 0 0 | |
| 34118 -1.6425 2.0184 0.9726 H 0 0 0 0 0 0 | |
| 34119 -0.9255 1.2133 -0.4307 H 0 0 0 0 0 0 | |
| 34120 1 2 2 0 0 0 | |
| 34121 1 6 1 0 0 0 | |
| 34122 2 3 1 0 0 0 | |
| 34123 2 12 1 0 0 0 | |
| 34124 3 4 2 0 0 0 | |
| 34125 4 5 1 0 0 0 | |
| 34126 4 7 1 0 0 0 | |
| 34127 5 6 2 0 0 0 | |
| 34128 5 10 1 0 0 0 | |
| 34129 6 11 1 0 0 0 | |
| 34130 7 8 2 0 0 0 | |
| 34131 7 28 1 0 0 0 | |
| 34132 8 9 1 0 0 0 | |
| 34133 8 29 1 0 0 0 | |
| 34134 9 10 2 0 0 0 | |
| 34135 9 30 1 0 0 0 | |
| 34136 10 13 1 0 0 0 | |
| 34137 11 31 1 0 0 0 | |
| 34138 11 32 1 0 0 0 | |
| 34139 12 33 1 0 0 0 | |
| 34140 12 34 1 0 0 0 | |
| 34141 13 14 1 0 0 0 | |
| 34142 13 35 1 0 0 0 | |
| 34143 13 36 1 0 0 0 | |
| 34144 14 15 1 0 0 0 | |
| 34145 14 27 1 0 0 0 | |
| 34146 15 16 2 0 0 0 | |
| 34147 15 20 1 0 0 0 | |
| 34148 16 17 1 0 0 0 | |
| 34149 16 37 1 0 0 0 | |
| 34150 17 18 2 0 0 0 | |
| 34151 17 21 1 0 0 0 | |
| 34152 18 19 1 0 0 0 | |
| 34153 18 25 1 0 0 0 | |
| 34154 19 20 2 0 0 0 | |
| 34155 19 23 1 0 0 0 | |
| 34156 20 38 1 0 0 0 | |
| 34157 21 22 1 0 0 0 | |
| 34158 22 39 1 0 0 0 | |
| 34159 22 40 1 0 0 0 | |
| 34160 22 41 1 0 0 0 | |
| 34161 23 24 1 0 0 0 | |
| 34162 24 42 1 0 0 0 | |
| 34163 24 43 1 0 0 0 | |
| 34164 24 44 1 0 0 0 | |
| 34165 25 26 1 0 0 0 | |
| 34166 26 45 1 0 0 0 | |
| 34167 26 46 1 0 0 0 | |
| 34168 26 47 1 0 0 0 | |
| 34169 27 48 1 0 0 0 | |
| 34170 27 49 1 0 0 0 | |
| 34171 27 50 1 0 0 0 | |
| 34172 M END | |
| 34173 > <Name> | |
| 34174 17-9 | |
| 34175 | |
| 34176 > <Family> | |
| 34177 G.2 | |
| 34178 | |
| 34179 > <PC_uM> | |
| 34180 >20 | |
| 34181 | |
| 34182 > <TG_uM> | |
| 34183 >20 | |
| 34184 | |
| 34185 > <RL_uM> | |
| 34186 53.000000 | |
| 34187 | |
| 34188 > <set> | |
| 34189 1 | |
| 34190 | |
| 34191 $$$$ | |
| 34192 17-11 | |
| 34193 Cerius2 12180216033D 1 1.00000 | |
| 34194 Structure written by MMmdl. | |
| 34195 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 34196 -4.3627 0.1763 1.1487 N 0 0 0 0 0 0 | |
| 34197 -4.4649 -0.9900 0.5262 C 0 0 0 0 0 0 | |
| 34198 -3.5000 -1.9002 0.4906 N 0 0 0 0 0 0 | |
| 34199 -2.3483 -1.6220 1.1094 C 0 0 0 0 0 0 | |
| 34200 -2.0890 -0.4192 1.7932 C 0 0 0 0 0 0 | |
| 34201 -3.2034 0.4570 1.7739 C 0 0 0 0 0 0 | |
| 34202 -1.3777 -2.6104 1.0508 C 0 0 0 0 0 0 | |
| 34203 -0.1323 -2.4648 1.6514 C 0 0 0 0 0 0 | |
| 34204 0.1617 -1.2908 2.3216 C 0 0 0 0 0 0 | |
| 34205 -0.7850 -0.2505 2.3998 C 0 0 0 0 0 0 | |
| 34206 -3.2294 1.6761 2.4338 N 0 0 0 0 0 0 | |
| 34207 -5.6314 -1.2768 -0.1114 N 0 0 0 0 0 0 | |
| 34208 -0.3136 1.0186 3.0897 C 0 0 0 0 0 0 | |
| 34209 0.2136 2.0882 2.1187 C 0 0 0 0 0 0 | |
| 34210 1.5017 1.6990 1.4225 C 0 0 0 0 0 0 | |
| 34211 2.7186 1.7169 2.1243 C 0 0 0 0 0 0 | |
| 34212 3.9033 1.3185 1.5024 C 0 0 0 0 0 0 | |
| 34213 3.8550 0.8890 0.1647 C 0 0 0 0 0 0 | |
| 34214 2.6527 0.8904 -0.5632 C 0 0 0 0 0 0 | |
| 34215 1.4801 1.2924 0.0781 C 0 0 0 0 0 0 | |
| 34216 5.1383 1.3045 2.0980 O 0 0 0 0 0 0 | |
| 34217 5.2094 1.7136 3.4624 C 0 0 0 0 0 0 | |
| 34218 2.7349 0.4867 -1.8713 O 0 0 0 0 0 0 | |
| 34219 1.5118 0.3893 -2.5981 C 0 0 0 0 0 0 | |
| 34220 5.0234 0.5166 -0.4672 O 0 0 0 0 0 0 | |
| 34221 5.2297 -0.8923 -0.3122 C 0 0 0 0 0 0 | |
| 34222 -1.5930 -3.5369 0.5195 H 0 0 0 0 0 0 | |
| 34223 0.6046 -3.2624 1.5860 H 0 0 0 0 0 0 | |
| 34224 1.1477 -1.1799 2.7737 H 0 0 0 0 0 0 | |
| 34225 -3.1899 1.6053 3.4479 H 0 0 0 0 0 0 | |
| 34226 -2.5721 2.3706 2.0962 H 0 0 0 0 0 0 | |
| 34227 -5.7343 -2.1562 -0.5958 H 0 0 0 0 0 0 | |
| 34228 -6.3823 -0.6027 -0.1072 H 0 0 0 0 0 0 | |
| 34229 0.4716 0.7635 3.8147 H 0 0 0 0 0 0 | |
| 34230 -1.1121 1.4293 3.7116 H 0 0 0 0 0 0 | |
| 34231 0.3938 3.0172 2.6748 H 0 0 0 0 0 0 | |
| 34232 -0.5435 2.3354 1.3661 H 0 0 0 0 0 0 | |
| 34233 2.7073 2.0449 3.1606 H 0 0 0 0 0 0 | |
| 34234 0.5259 1.2942 -0.4426 H 0 0 0 0 0 0 | |
| 34235 6.2520 1.6222 3.7812 H 0 0 0 0 0 0 | |
| 34236 4.6070 1.0608 4.1025 H 0 0 0 0 0 0 | |
| 34237 4.9166 2.7626 3.5740 H 0 0 0 0 0 0 | |
| 34238 1.7502 0.0264 -3.6023 H 0 0 0 0 0 0 | |
| 34239 1.0376 1.3707 -2.7018 H 0 0 0 0 0 0 | |
| 34240 0.8347 -0.3348 -2.1334 H 0 0 0 0 0 0 | |
| 34241 6.1414 -1.1554 -0.8563 H 0 0 0 0 0 0 | |
| 34242 4.4019 -1.4690 -0.7398 H 0 0 0 0 0 0 | |
| 34243 5.3736 -1.1572 0.7407 H 0 0 0 0 0 0 | |
| 34244 1 2 2 0 0 0 | |
| 34245 1 6 1 0 0 0 | |
| 34246 2 3 1 0 0 0 | |
| 34247 2 12 1 0 0 0 | |
| 34248 3 4 2 0 0 0 | |
| 34249 4 5 1 0 0 0 | |
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| 34251 5 6 2 0 0 0 | |
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| 34276 17 21 1 0 0 0 | |
| 34277 18 19 1 0 0 0 | |
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| 34279 19 20 2 0 0 0 | |
| 34280 19 23 1 0 0 0 | |
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| 34290 25 26 1 0 0 0 | |
| 34291 26 46 1 0 0 0 | |
| 34292 26 47 1 0 0 0 | |
| 34293 26 48 1 0 0 0 | |
| 34294 M END | |
| 34295 > <Name> | |
| 34296 17-11 | |
| 34297 | |
| 34298 > <Family> | |
| 34299 G.2 | |
| 34300 | |
| 34301 > <PC_uM> | |
| 34302 14.000000 | |
| 34303 | |
| 34304 > <TG_uM> | |
| 34305 0.930000 | |
| 34306 | |
| 34307 > <RL_uM> | |
| 34308 3.700000 | |
| 34309 | |
| 34310 > <set> | |
| 34311 2 | |
| 34312 | |
| 34313 $$$$ | |
| 34314 18-5 | |
| 34315 Cerius2 12180216033D 1 1.00000 | |
| 34316 Structure written by MMmdl. | |
| 34317 47 51 0 0 0 0 0 0 0 0999 V2000 | |
| 34318 -3.5396 1.2876 0.0558 N 0 0 0 0 0 0 | |
| 34319 -3.7208 -0.0325 0.0499 C 0 0 0 0 0 0 | |
| 34320 -2.7362 -0.9310 0.0557 N 0 0 0 0 0 0 | |
| 34321 -1.4770 -0.4740 0.0575 C 0 0 0 0 0 0 | |
| 34322 -1.1664 0.8841 0.0641 C 0 0 0 0 0 0 | |
| 34323 -2.2750 1.7383 0.0828 C 0 0 0 0 0 0 | |
| 34324 -2.1437 3.1161 0.0623 N 0 0 0 0 0 0 | |
| 34325 -4.9993 -0.4978 0.0362 N 0 0 0 0 0 0 | |
| 34326 -0.4278 -1.3795 0.0482 C 0 0 0 0 0 0 | |
| 34327 0.9136 -0.9656 0.0395 C 0 0 0 0 0 0 | |
| 34328 1.2574 0.3788 0.0375 C 0 0 0 0 0 0 | |
| 34329 0.1962 1.2938 0.0492 C 0 0 0 0 0 0 | |
| 34330 2.5425 0.8588 0.0240 N 0 0 0 0 0 0 | |
| 34331 3.8284 0.1461 0.0010 C 0 0 0 0 0 0 | |
| 34332 4.1599 -0.4940 1.3398 C 0 0 0 0 0 0 | |
| 34333 4.2906 -1.8627 1.6033 C 0 0 0 0 0 0 | |
| 34334 4.0599 -2.9497 0.6519 C 0 0 0 0 0 0 | |
| 34335 4.0388 -2.9438 -0.6842 C 0 0 0 0 0 0 | |
| 34336 4.2397 -1.8485 -1.6328 C 0 0 0 0 0 0 | |
| 34337 4.1179 -0.4822 -1.3532 C 0 0 0 0 0 0 | |
| 34338 4.3567 0.4103 2.4220 C 0 0 0 0 0 0 | |
| 34339 4.6834 -0.0177 3.7073 C 0 0 0 0 0 0 | |
| 34340 4.8184 -1.3714 3.9542 C 0 0 0 0 0 0 | |
| 34341 4.6185 -2.2795 2.9151 C 0 0 0 0 0 0 | |
| 34342 4.5257 -2.2536 -2.9580 C 0 0 0 0 0 0 | |
| 34343 4.6930 -1.3362 -3.9948 C 0 0 0 0 0 0 | |
| 34344 4.5663 0.0151 -3.7317 C 0 0 0 0 0 0 | |
| 34345 4.2808 0.4317 -2.4330 C 0 0 0 0 0 0 | |
| 34346 -1.3997 3.5371 0.6093 H 0 0 0 0 0 0 | |
| 34347 -3.0190 3.6314 0.0742 H 0 0 0 0 0 0 | |
| 34348 -5.1699 -1.4925 0.0301 H 0 0 0 0 0 0 | |
| 34349 -5.7691 0.1548 0.0303 H 0 0 0 0 0 0 | |
| 34350 -0.6449 -2.4466 0.0451 H 0 0 0 0 0 0 | |
| 34351 1.6719 -1.7375 0.0319 H 0 0 0 0 0 0 | |
| 34352 0.4231 2.3592 0.0412 H 0 0 0 0 0 0 | |
| 34353 2.6513 1.8718 0.0277 H 0 0 0 0 0 0 | |
| 34354 4.5767 0.9584 -0.0071 H 0 0 0 0 0 0 | |
| 34355 3.8806 -3.9228 1.1157 H 0 0 0 0 0 0 | |
| 34356 3.8449 -3.9129 -1.1506 H 0 0 0 0 0 0 | |
| 34357 4.2499 1.4835 2.2528 H 0 0 0 0 0 0 | |
| 34358 4.8282 0.7063 4.5064 H 0 0 0 0 0 0 | |
| 34359 5.0712 -1.7272 4.9508 H 0 0 0 0 0 0 | |
| 34360 4.7235 -3.3408 3.1462 H 0 0 0 0 0 0 | |
| 34361 4.6230 -3.3128 -3.2017 H 0 0 0 0 0 0 | |
| 34362 4.9140 -1.6832 -5.0021 H 0 0 0 0 0 0 | |
| 34363 4.6858 0.7462 -4.5286 H 0 0 0 0 0 0 | |
| 34364 4.1796 1.5034 -2.2509 H 0 0 0 0 0 0 | |
| 34365 1 2 2 0 0 0 | |
| 34366 1 6 1 0 0 0 | |
| 34367 2 3 1 0 0 0 | |
| 34368 2 8 1 0 0 0 | |
| 34369 3 4 2 0 0 0 | |
| 34370 4 5 1 0 0 0 | |
| 34371 4 9 1 0 0 0 | |
| 34372 5 6 2 0 0 0 | |
| 34373 5 12 1 0 0 0 | |
| 34374 6 7 1 0 0 0 | |
| 34375 7 29 1 0 0 0 | |
| 34376 7 30 1 0 0 0 | |
| 34377 8 31 1 0 0 0 | |
| 34378 8 32 1 0 0 0 | |
| 34379 9 10 2 0 0 0 | |
| 34380 9 33 1 0 0 0 | |
| 34381 10 11 1 0 0 0 | |
| 34382 10 34 1 0 0 0 | |
| 34383 11 12 2 0 0 0 | |
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| 34396 17 38 1 0 0 0 | |
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| 34398 18 39 1 0 0 0 | |
| 34399 19 20 2 0 0 0 | |
| 34400 19 25 1 0 0 0 | |
| 34401 20 28 1 0 0 0 | |
| 34402 21 22 2 0 0 0 | |
| 34403 21 40 1 0 0 0 | |
| 34404 22 23 1 0 0 0 | |
| 34405 22 41 1 0 0 0 | |
| 34406 23 24 2 0 0 0 | |
| 34407 23 42 1 0 0 0 | |
| 34408 24 43 1 0 0 0 | |
| 34409 25 26 2 0 0 0 | |
| 34410 25 44 1 0 0 0 | |
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| 34412 26 45 1 0 0 0 | |
| 34413 27 28 2 0 0 0 | |
| 34414 27 46 1 0 0 0 | |
| 34415 28 47 1 0 0 0 | |
| 34416 M END | |
| 34417 > <Name> | |
| 34418 18-5 | |
| 34419 | |
| 34420 > <Family> | |
| 34421 G.2 | |
| 34422 | |
| 34423 > <PC_uM> | |
| 34424 13.000000 | |
| 34425 | |
| 34426 > <TG_uM> | |
| 34427 5.800000 | |
| 34428 | |
| 34429 > <RL_uM> | |
| 34430 1.500000 | |
| 34431 | |
| 34432 > <set> | |
| 34433 1 | |
| 34434 | |
| 34435 $$$$ | |
| 34436 18-6 | |
| 34437 Cerius2 12180216033D 1 1.00000 | |
| 34438 Structure written by MMmdl. | |
| 34439 49 53 0 0 0 0 0 0 0 0999 V2000 | |
| 34440 -3.4878 1.4466 -0.2324 N 0 0 0 0 0 0 | |
| 34441 -3.6919 0.1372 -0.0922 C 0 0 0 0 0 0 | |
| 34442 -2.7242 -0.7674 0.0553 N 0 0 0 0 0 0 | |
| 34443 -1.4580 -0.3304 0.0520 C 0 0 0 0 0 0 | |
| 34444 -1.1240 1.0158 -0.0873 C 0 0 0 0 0 0 | |
| 34445 -2.2174 1.8807 -0.2097 C 0 0 0 0 0 0 | |
| 34446 -2.0617 3.2450 -0.3842 N 0 0 0 0 0 0 | |
| 34447 -4.9771 -0.3094 -0.1004 N 0 0 0 0 0 0 | |
| 34448 -0.4263 -1.2461 0.1900 C 0 0 0 0 0 0 | |
| 34449 0.9211 -0.8550 0.1845 C 0 0 0 0 0 0 | |
| 34450 1.2860 0.4781 0.0342 C 0 0 0 0 0 0 | |
| 34451 0.2444 1.4042 -0.0978 C 0 0 0 0 0 0 | |
| 34452 2.5854 0.9300 0.0163 N 0 0 0 0 0 0 | |
| 34453 3.8399 0.1481 0.0240 C 0 0 0 0 0 0 | |
| 34454 4.0831 -0.4960 1.4001 C 0 0 0 0 0 0 | |
| 34455 4.8124 -1.6769 1.6358 C 0 0 0 0 0 0 | |
| 34456 5.3865 -2.5207 0.5295 C 0 0 0 0 0 0 | |
| 34457 4.3121 -2.9504 -0.4558 C 0 0 0 0 0 0 | |
| 34458 4.1427 -1.9410 -1.5595 C 0 0 0 0 0 0 | |
| 34459 3.9764 -0.5631 -1.3324 C 0 0 0 0 0 0 | |
| 34460 3.6506 0.2258 2.5451 C 0 0 0 0 0 0 | |
| 34461 3.8794 -0.2182 3.8488 C 0 0 0 0 0 0 | |
| 34462 4.5771 -1.3945 4.0567 C 0 0 0 0 0 0 | |
| 34463 5.0455 -2.1118 2.9606 C 0 0 0 0 0 0 | |
| 34464 4.1808 -2.4326 -2.8846 C 0 0 0 0 0 0 | |
| 34465 4.0974 -1.5817 -3.9834 C 0 0 0 0 0 0 | |
| 34466 3.9746 -0.2185 -3.7796 C 0 0 0 0 0 0 | |
| 34467 3.9163 0.2781 -2.4773 C 0 0 0 0 0 0 | |
| 34468 -1.3306 3.7169 0.1381 H 0 0 0 0 0 0 | |
| 34469 -2.9278 3.7695 -0.4649 H 0 0 0 0 0 0 | |
| 34470 -5.1650 -1.2955 0.0032 H 0 0 0 0 0 0 | |
| 34471 -5.7344 0.3486 -0.2106 H 0 0 0 0 0 0 | |
| 34472 -0.6634 -2.3025 0.3065 H 0 0 0 0 0 0 | |
| 34473 1.6701 -1.6299 0.3079 H 0 0 0 0 0 0 | |
| 34474 0.4920 2.4576 -0.2207 H 0 0 0 0 0 0 | |
| 34475 2.7322 1.9323 -0.0862 H 0 0 0 0 0 0 | |
| 34476 4.6516 0.8932 -0.0101 H 0 0 0 0 0 0 | |
| 34477 5.8270 -3.4302 0.9583 H 0 0 0 0 0 0 | |
| 34478 6.2124 -1.9829 0.0470 H 0 0 0 0 0 0 | |
| 34479 3.3490 -3.1468 0.0282 H 0 0 0 0 0 0 | |
| 34480 4.6328 -3.9062 -0.8909 H 0 0 0 0 0 0 | |
| 34481 3.1211 1.1721 2.4256 H 0 0 0 0 0 0 | |
| 34482 3.5193 0.3643 4.6944 H 0 0 0 0 0 0 | |
| 34483 4.7678 -1.7502 5.0671 H 0 0 0 0 0 0 | |
| 34484 5.6066 -3.0283 3.1474 H 0 0 0 0 0 0 | |
| 34485 4.2932 -3.5017 -3.0703 H 0 0 0 0 0 0 | |
| 34486 4.1372 -1.9855 -4.9929 H 0 0 0 0 0 0 | |
| 34487 3.9148 0.4614 -4.6270 H 0 0 0 0 0 0 | |
| 34488 3.8035 1.3561 -2.3485 H 0 0 0 0 0 0 | |
| 34489 1 2 2 0 0 0 | |
| 34490 1 6 1 0 0 0 | |
| 34491 2 3 1 0 0 0 | |
| 34492 2 8 1 0 0 0 | |
| 34493 3 4 2 0 0 0 | |
| 34494 4 5 1 0 0 0 | |
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| 34496 5 6 2 0 0 0 | |
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| 34502 8 32 1 0 0 0 | |
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| 34531 22 43 1 0 0 0 | |
| 34532 23 24 2 0 0 0 | |
| 34533 23 44 1 0 0 0 | |
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| 34538 26 47 1 0 0 0 | |
| 34539 27 28 2 0 0 0 | |
| 34540 27 48 1 0 0 0 | |
| 34541 28 49 1 0 0 0 | |
| 34542 M END | |
| 34543 > <Name> | |
| 34544 18-6 | |
| 34545 | |
| 34546 > <Family> | |
| 34547 G.2 | |
| 34548 | |
| 34549 > <PC_uM> | |
| 34550 0.510000 | |
| 34551 | |
| 34552 > <TG_uM> | |
| 34553 0.130000 | |
| 34554 | |
| 34555 > <RL_uM> | |
| 34556 0.019000 | |
| 34557 | |
| 34558 > <set> | |
| 34559 2 | |
| 34560 | |
| 34561 $$$$ | |
| 34562 10-17a | |
| 34563 Cerius2 12180216033D 1 1.00000 | |
| 34564 Structure written by MMmdl. | |
| 34565 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 34566 -3.0169 0.3220 -0.0484 N 0 0 0 0 0 0 | |
| 34567 -2.9565 -1.0092 -0.0442 C 0 0 0 0 0 0 | |
| 34568 -1.8258 -1.7152 -0.0206 N 0 0 0 0 0 0 | |
| 34569 -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 | |
| 34570 -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 | |
| 34571 -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 | |
| 34572 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 | |
| 34573 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 | |
| 34574 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 | |
| 34575 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 | |
| 34576 -1.9751 2.3734 -0.0431 N 0 0 0 0 0 0 | |
| 34577 -4.1296 -1.6980 -0.0664 N 0 0 0 0 0 0 | |
| 34578 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 | |
| 34579 3.2599 2.2258 -0.0244 O 0 0 0 0 0 0 | |
| 34580 4.1928 0.1828 -0.0156 O 0 0 0 0 0 0 | |
| 34581 0.4940 -2.8413 0.0016 H 0 0 0 0 0 0 | |
| 34582 2.6731 -1.7220 0.0036 H 0 0 0 0 0 0 | |
| 34583 0.6925 2.0993 -0.0331 H 0 0 0 0 0 0 | |
| 34584 -1.3313 2.9260 0.5138 H 0 0 0 0 0 0 | |
| 34585 -2.9299 2.7206 -0.0473 H 0 0 0 0 0 0 | |
| 34586 -4.1176 -2.7072 -0.0646 H 0 0 0 0 0 0 | |
| 34587 -5.0045 -1.1952 -0.0855 H 0 0 0 0 0 0 | |
| 34588 4.9953 0.7587 -0.0198 H 0 0 0 0 0 0 | |
| 34589 1 2 2 0 0 0 | |
| 34590 1 6 1 0 0 0 | |
| 34591 2 3 1 0 0 0 | |
| 34592 2 12 1 0 0 0 | |
| 34593 3 4 2 0 0 0 | |
| 34594 4 5 1 0 0 0 | |
| 34595 4 7 1 0 0 0 | |
| 34596 5 6 2 0 0 0 | |
| 34597 5 10 1 0 0 0 | |
| 34598 6 11 1 0 0 0 | |
| 34599 7 8 2 0 0 0 | |
| 34600 7 16 1 0 0 0 | |
| 34601 8 9 1 0 0 0 | |
| 34602 8 17 1 0 0 0 | |
| 34603 9 10 2 0 0 0 | |
| 34604 9 13 1 0 0 0 | |
| 34605 10 18 1 0 0 0 | |
| 34606 11 19 1 0 0 0 | |
| 34607 11 20 1 0 0 0 | |
| 34608 12 21 1 0 0 0 | |
| 34609 12 22 1 0 0 0 | |
| 34610 13 14 2 0 0 0 | |
| 34611 13 15 1 0 0 0 | |
| 34612 15 23 1 0 0 0 | |
| 34613 M END | |
| 34614 > <Name> | |
| 34615 10-17a | |
| 34616 | |
| 34617 > <Family> | |
| 34618 G.2 | |
| 34619 | |
| 34620 > <PC_uM> | |
| 34621 >32 | |
| 34622 | |
| 34623 > <TG_uM> | |
| 34624 >32 | |
| 34625 | |
| 34626 > <RL_uM> | |
| 34627 >32 | |
| 34628 | |
| 34629 > <set> | |
| 34630 2 | |
| 34631 | |
| 34632 $$$$ | |
| 34633 10-18a | |
| 34634 Cerius2 12180216033D 1 1.00000 | |
| 34635 Structure written by MMmdl. | |
| 34636 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 34637 -3.0181 0.3310 -0.0425 N 0 0 0 0 0 0 | |
| 34638 -2.9774 -1.0010 -0.0387 C 0 0 0 0 0 0 | |
| 34639 -1.8577 -1.7241 -0.0146 N 0 0 0 0 0 0 | |
| 34640 -0.6910 -1.0668 -0.0036 C 0 0 0 0 0 0 | |
| 34641 -0.6109 0.3275 -0.0056 C 0 0 0 0 0 0 | |
| 34642 -1.8465 0.9856 -0.0059 C 0 0 0 0 0 0 | |
| 34643 0.4923 -1.7942 0.0057 C 0 0 0 0 0 0 | |
| 34644 1.7481 -1.1734 0.0071 C 0 0 0 0 0 0 | |
| 34645 1.8505 0.2178 -0.0031 C 0 0 0 0 0 0 | |
| 34646 0.6614 0.9606 -0.0103 C 0 0 0 0 0 0 | |
| 34647 -1.9448 2.3662 -0.0364 N 0 0 0 0 0 0 | |
| 34648 -4.1609 -1.6720 -0.0616 N 0 0 0 0 0 0 | |
| 34649 3.1711 0.9482 -0.0087 C 0 0 0 0 0 0 | |
| 34650 4.2766 0.0471 0.0030 O 0 0 0 0 0 0 | |
| 34651 0.4468 -2.8824 0.0095 H 0 0 0 0 0 0 | |
| 34652 2.6410 -1.7972 0.0132 H 0 0 0 0 0 0 | |
| 34653 0.7202 2.0488 -0.0250 H 0 0 0 0 0 0 | |
| 34654 -1.2898 2.9075 0.5186 H 0 0 0 0 0 0 | |
| 34655 -2.8938 2.7287 -0.0388 H 0 0 0 0 0 0 | |
| 34656 -4.1641 -2.6812 -0.0601 H 0 0 0 0 0 0 | |
| 34657 -5.0280 -1.1560 -0.0811 H 0 0 0 0 0 0 | |
| 34658 3.2430 1.5843 0.8797 H 0 0 0 0 0 0 | |
| 34659 3.2460 1.5649 -0.9104 H 0 0 0 0 0 0 | |
| 34660 5.0707 0.6224 -0.0022 H 0 0 0 0 0 0 | |
| 34661 1 2 2 0 0 0 | |
| 34662 1 6 1 0 0 0 | |
| 34663 2 3 1 0 0 0 | |
| 34664 2 12 1 0 0 0 | |
| 34665 3 4 2 0 0 0 | |
| 34666 4 5 1 0 0 0 | |
| 34667 4 7 1 0 0 0 | |
| 34668 5 6 2 0 0 0 | |
| 34669 5 10 1 0 0 0 | |
| 34670 6 11 1 0 0 0 | |
| 34671 7 8 2 0 0 0 | |
| 34672 7 15 1 0 0 0 | |
| 34673 8 9 1 0 0 0 | |
| 34674 8 16 1 0 0 0 | |
| 34675 9 10 2 0 0 0 | |
| 34676 9 13 1 0 0 0 | |
| 34677 10 17 1 0 0 0 | |
| 34678 11 18 1 0 0 0 | |
| 34679 11 19 1 0 0 0 | |
| 34680 12 20 1 0 0 0 | |
| 34681 12 21 1 0 0 0 | |
| 34682 13 14 1 0 0 0 | |
| 34683 13 22 1 0 0 0 | |
| 34684 13 23 1 0 0 0 | |
| 34685 14 24 1 0 0 0 | |
| 34686 M END | |
| 34687 > <Name> | |
| 34688 10-18a | |
| 34689 | |
| 34690 > <Family> | |
| 34691 G.2 | |
| 34692 | |
| 34693 > <PC_uM> | |
| 34694 51.700000 | |
| 34695 | |
| 34696 > <TG_uM> | |
| 34697 44.900000 | |
| 34698 | |
| 34699 > <RL_uM> | |
| 34700 40.300000 | |
| 34701 | |
| 34702 > <set> | |
| 34703 1 | |
| 34704 | |
| 34705 $$$$ | |
| 34706 19-1 | |
| 34707 Cerius2 12180216033D 1 1.00000 | |
| 34708 Structure written by MMmdl. | |
| 34709 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 34710 -3.0957 2.0865 3.2179 N 0 0 0 0 0 0 | |
| 34711 -3.4273 0.8123 3.4263 C 0 0 0 0 0 0 | |
| 34712 -2.5482 -0.1736 3.6022 N 0 0 0 0 0 0 | |
| 34713 -1.2360 0.1489 3.5598 C 0 0 0 0 0 0 | |
| 34714 -0.7923 1.4418 3.3323 C 0 0 0 0 0 0 | |
| 34715 -1.7894 2.3950 3.1947 C 0 0 0 0 0 0 | |
| 34716 -0.2749 -0.9990 3.7141 C 0 0 0 0 0 0 | |
| 34717 1.1292 -0.5561 4.1062 C 0 0 0 0 0 0 | |
| 34718 1.6499 0.6142 3.2622 C 0 0 0 0 0 0 | |
| 34719 0.6705 1.8004 3.2965 C 0 0 0 0 0 0 | |
| 34720 2.1107 0.2141 1.8440 C 0 0 0 0 0 0 | |
| 34721 1.0237 -0.1202 0.9387 N 0 0 0 0 0 0 | |
| 34722 1.1976 -0.6681 -0.3213 C 0 0 0 0 0 0 | |
| 34723 0.0592 -0.9399 -1.0926 C 0 0 0 0 0 0 | |
| 34724 0.1714 -1.5157 -2.3580 C 0 0 0 0 0 0 | |
| 34725 1.4222 -1.8883 -2.8528 C 0 0 0 0 0 0 | |
| 34726 2.5791 -1.6229 -2.1089 C 0 0 0 0 0 0 | |
| 34727 2.4517 -1.0243 -0.8461 C 0 0 0 0 0 0 | |
| 34728 -1.4979 3.7224 2.9534 N 0 0 0 0 0 0 | |
| 34729 -4.7498 0.4945 3.4627 N 0 0 0 0 0 0 | |
| 34730 -0.9698 -1.7774 -3.0719 O 0 0 0 0 0 0 | |
| 34731 -1.3134 -0.6399 -3.8712 C 0 0 0 0 0 0 | |
| 34732 3.7660 -1.9851 -2.6940 O 0 0 0 0 0 0 | |
| 34733 4.9613 -1.7321 -1.9589 C 0 0 0 0 0 0 | |
| 34734 1.5192 -2.4529 -4.1024 O 0 0 0 0 0 0 | |
| 34735 1.4267 -3.8781 -3.9991 C 0 0 0 0 0 0 | |
| 34736 -0.2489 -1.5616 2.7746 H 0 0 0 0 0 0 | |
| 34737 -0.6552 -1.6858 4.4802 H 0 0 0 0 0 0 | |
| 34738 1.8164 -1.4086 4.0513 H 0 0 0 0 0 0 | |
| 34739 1.1147 -0.2402 5.1585 H 0 0 0 0 0 0 | |
| 34740 2.5709 0.9598 3.7550 H 0 0 0 0 0 0 | |
| 34741 0.8754 2.3759 4.2097 H 0 0 0 0 0 0 | |
| 34742 0.8751 2.4650 2.4480 H 0 0 0 0 0 0 | |
| 34743 2.7928 -0.6393 1.9427 H 0 0 0 0 0 0 | |
| 34744 2.6850 1.0437 1.4132 H 0 0 0 0 0 0 | |
| 34745 0.1089 0.2789 1.1351 H 0 0 0 0 0 0 | |
| 34746 -0.9298 -0.6985 -0.7077 H 0 0 0 0 0 0 | |
| 34747 3.3387 -0.8212 -0.2550 H 0 0 0 0 0 0 | |
| 34748 -0.6956 4.1388 3.4139 H 0 0 0 0 0 0 | |
| 34749 -2.3034 4.3349 2.8670 H 0 0 0 0 0 0 | |
| 34750 -5.0287 -0.4627 3.6188 H 0 0 0 0 0 0 | |
| 34751 -5.4416 1.2173 3.3324 H 0 0 0 0 0 0 | |
| 34752 -2.2084 -0.8951 -4.4464 H 0 0 0 0 0 0 | |
| 34753 -0.5131 -0.3948 -4.5781 H 0 0 0 0 0 0 | |
| 34754 -1.5480 0.2264 -3.2432 H 0 0 0 0 0 0 | |
| 34755 5.8039 -2.0768 -2.5661 H 0 0 0 0 0 0 | |
| 34756 4.9732 -2.2971 -1.0211 H 0 0 0 0 0 0 | |
| 34757 5.0949 -0.6600 -1.7814 H 0 0 0 0 0 0 | |
| 34758 1.5214 -4.2917 -5.0075 H 0 0 0 0 0 0 | |
| 34759 0.4552 -4.1843 -3.5964 H 0 0 0 0 0 0 | |
| 34760 2.2386 -4.2861 -3.3872 H 0 0 0 0 0 0 | |
| 34761 1 2 2 0 0 0 | |
| 34762 1 6 1 0 0 0 | |
| 34763 2 3 1 0 0 0 | |
| 34764 2 20 1 0 0 0 | |
| 34765 3 4 2 0 0 0 | |
| 34766 4 5 1 0 0 0 | |
| 34767 4 7 1 0 0 0 | |
| 34768 5 6 2 0 0 0 | |
| 34769 5 10 1 0 0 0 | |
| 34770 6 19 1 0 0 0 | |
| 34771 7 8 1 0 0 0 | |
| 34772 7 27 1 0 0 0 | |
| 34773 7 28 1 0 0 0 | |
| 34774 8 9 1 0 0 0 | |
| 34775 8 29 1 0 0 0 | |
| 34776 8 30 1 0 0 0 | |
| 34777 9 10 1 0 0 0 | |
| 34778 9 11 1 0 0 0 | |
| 34779 9 31 1 0 0 0 | |
| 34780 10 32 1 0 0 0 | |
| 34781 10 33 1 0 0 0 | |
| 34782 11 12 1 0 0 0 | |
| 34783 11 34 1 0 0 0 | |
| 34784 11 35 1 0 0 0 | |
| 34785 12 13 1 0 0 0 | |
| 34786 12 36 1 0 0 0 | |
| 34787 13 14 2 0 0 0 | |
| 34788 13 18 1 0 0 0 | |
| 34789 14 15 1 0 0 0 | |
| 34790 14 37 1 0 0 0 | |
| 34791 15 16 2 0 0 0 | |
| 34792 15 21 1 0 0 0 | |
| 34793 16 17 1 0 0 0 | |
| 34794 16 25 1 0 0 0 | |
| 34795 17 18 2 0 0 0 | |
| 34796 17 23 1 0 0 0 | |
| 34797 18 38 1 0 0 0 | |
| 34798 19 39 1 0 0 0 | |
| 34799 19 40 1 0 0 0 | |
| 34800 20 41 1 0 0 0 | |
| 34801 20 42 1 0 0 0 | |
| 34802 21 22 1 0 0 0 | |
| 34803 22 43 1 0 0 0 | |
| 34804 22 44 1 0 0 0 | |
| 34805 22 45 1 0 0 0 | |
| 34806 23 24 1 0 0 0 | |
| 34807 24 46 1 0 0 0 | |
| 34808 24 47 1 0 0 0 | |
| 34809 24 48 1 0 0 0 | |
| 34810 25 26 1 0 0 0 | |
| 34811 26 49 1 0 0 0 | |
| 34812 26 50 1 0 0 0 | |
| 34813 26 51 1 0 0 0 | |
| 34814 M END | |
| 34815 > <Name> | |
| 34816 19-1 | |
| 34817 | |
| 34818 > <Family> | |
| 34819 H.1 | |
| 34820 | |
| 34821 > <PC_uM> | |
| 34822 4.600000 | |
| 34823 | |
| 34824 > <TG_uM> | |
| 34825 0.054000 | |
| 34826 | |
| 34827 > <RL_uM> | |
| 34828 0.290000 | |
| 34829 | |
| 34830 > <set> | |
| 34831 2 | |
| 34832 | |
| 34833 $$$$ | |
| 34834 19-2 | |
| 34835 Cerius2 12180216033D 1 1.00000 | |
| 34836 Structure written by MMmdl. | |
| 34837 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 34838 -2.1126 2.4795 5.0571 N 0 0 0 0 0 0 | |
| 34839 -1.6385 1.6851 6.0176 C 0 0 0 0 0 0 | |
| 34840 -0.6246 0.8348 5.8574 N 0 0 0 0 0 0 | |
| 34841 -0.0503 0.7772 4.6357 C 0 0 0 0 0 0 | |
| 34842 -0.4860 1.5495 3.5699 C 0 0 0 0 0 0 | |
| 34843 -1.5213 2.4248 3.8532 C 0 0 0 0 0 0 | |
| 34844 1.0539 -0.2366 4.4787 C 0 0 0 0 0 0 | |
| 34845 1.8768 -0.0557 3.2046 C 0 0 0 0 0 0 | |
| 34846 0.9918 0.2017 1.9756 C 0 0 0 0 0 0 | |
| 34847 0.1755 1.4843 2.2190 C 0 0 0 0 0 0 | |
| 34848 0.1109 -1.0252 1.6402 C 0 0 0 0 0 0 | |
| 34849 -0.4959 -0.9278 0.2975 N 0 0 0 0 0 0 | |
| 34850 0.2054 -1.1885 -0.8772 C 0 0 0 0 0 0 | |
| 34851 -0.3806 -1.0028 -2.1425 C 0 0 0 0 0 0 | |
| 34852 0.3235 -1.2484 -3.3257 C 0 0 0 0 0 0 | |
| 34853 1.6250 -1.7416 -3.2837 C 0 0 0 0 0 0 | |
| 34854 2.2567 -1.9239 -2.0510 C 0 0 0 0 0 0 | |
| 34855 1.5402 -1.6516 -0.8722 C 0 0 0 0 0 0 | |
| 34856 -2.0625 3.2490 2.8875 N 0 0 0 0 0 0 | |
| 34857 -2.2274 1.7423 7.2425 N 0 0 0 0 0 0 | |
| 34858 -0.3128 -1.0614 -4.5266 O 0 0 0 0 0 0 | |
| 34859 -0.1580 0.2975 -4.9515 C 0 0 0 0 0 0 | |
| 34860 3.5537 -2.3685 -2.1015 O 0 0 0 0 0 0 | |
| 34861 4.2394 -2.5353 -0.8625 C 0 0 0 0 0 0 | |
| 34862 2.3093 -1.9726 -4.4523 O 0 0 0 0 0 0 | |
| 34863 2.0693 -3.3110 -4.9006 C 0 0 0 0 0 0 | |
| 34864 -1.9098 -0.5319 0.2466 C 0 0 0 0 0 0 | |
| 34865 0.6002 -1.2349 4.4855 H 0 0 0 0 0 0 | |
| 34866 1.7219 -0.1825 5.3465 H 0 0 0 0 0 0 | |
| 34867 2.5112 -0.9356 3.0457 H 0 0 0 0 0 0 | |
| 34868 2.5562 0.7974 3.3352 H 0 0 0 0 0 0 | |
| 34869 1.6566 0.3965 1.1250 H 0 0 0 0 0 0 | |
| 34870 0.8549 2.3449 2.1514 H 0 0 0 0 0 0 | |
| 34871 -0.5632 1.6066 1.4209 H 0 0 0 0 0 0 | |
| 34872 -0.6790 -1.1386 2.3925 H 0 0 0 0 0 0 | |
| 34873 0.6904 -1.9529 1.7199 H 0 0 0 0 0 0 | |
| 34874 -1.4052 -0.6525 -2.2405 H 0 0 0 0 0 0 | |
| 34875 2.0359 -1.8066 0.0794 H 0 0 0 0 0 0 | |
| 34876 -1.4436 3.6749 2.2058 H 0 0 0 0 0 0 | |
| 34877 -2.8210 3.8465 3.2020 H 0 0 0 0 0 0 | |
| 34878 -1.8886 1.1511 7.9870 H 0 0 0 0 0 0 | |
| 34879 -2.9971 2.3758 7.3987 H 0 0 0 0 0 0 | |
| 34880 -0.6400 0.3982 -5.9283 H 0 0 0 0 0 0 | |
| 34881 0.8995 0.5603 -5.0652 H 0 0 0 0 0 0 | |
| 34882 -0.6509 0.9857 -4.2562 H 0 0 0 0 0 0 | |
| 34883 5.2554 -2.8730 -1.0881 H 0 0 0 0 0 0 | |
| 34884 3.7608 -3.3057 -0.2493 H 0 0 0 0 0 0 | |
| 34885 4.3154 -1.5855 -0.3232 H 0 0 0 0 0 0 | |
| 34886 2.6559 -3.4667 -5.8108 H 0 0 0 0 0 0 | |
| 34887 1.0132 -3.4623 -5.1479 H 0 0 0 0 0 0 | |
| 34888 2.3953 -4.0450 -4.1555 H 0 0 0 0 0 0 | |
| 34889 -2.5120 -1.3108 -0.2338 H 0 0 0 0 0 0 | |
| 34890 -2.0305 0.4127 -0.2948 H 0 0 0 0 0 0 | |
| 34891 -2.3272 -0.3773 1.2475 H 0 0 0 0 0 0 | |
| 34892 1 2 2 0 0 0 | |
| 34893 1 6 1 0 0 0 | |
| 34894 2 3 1 0 0 0 | |
| 34895 2 20 1 0 0 0 | |
| 34896 3 4 2 0 0 0 | |
| 34897 4 5 1 0 0 0 | |
| 34898 4 7 1 0 0 0 | |
| 34899 5 6 2 0 0 0 | |
| 34900 5 10 1 0 0 0 | |
| 34901 6 19 1 0 0 0 | |
| 34902 7 8 1 0 0 0 | |
| 34903 7 28 1 0 0 0 | |
| 34904 7 29 1 0 0 0 | |
| 34905 8 9 1 0 0 0 | |
| 34906 8 30 1 0 0 0 | |
| 34907 8 31 1 0 0 0 | |
| 34908 9 10 1 0 0 0 | |
| 34909 9 11 1 0 0 0 | |
| 34910 9 32 1 0 0 0 | |
| 34911 10 33 1 0 0 0 | |
| 34912 10 34 1 0 0 0 | |
| 34913 11 12 1 0 0 0 | |
| 34914 11 35 1 0 0 0 | |
| 34915 11 36 1 0 0 0 | |
| 34916 12 13 1 0 0 0 | |
| 34917 12 27 1 0 0 0 | |
| 34918 13 14 2 0 0 0 | |
| 34919 13 18 1 0 0 0 | |
| 34920 14 15 1 0 0 0 | |
| 34921 14 37 1 0 0 0 | |
| 34922 15 16 2 0 0 0 | |
| 34923 15 21 1 0 0 0 | |
| 34924 16 17 1 0 0 0 | |
| 34925 16 25 1 0 0 0 | |
| 34926 17 18 2 0 0 0 | |
| 34927 17 23 1 0 0 0 | |
| 34928 18 38 1 0 0 0 | |
| 34929 19 39 1 0 0 0 | |
| 34930 19 40 1 0 0 0 | |
| 34931 20 41 1 0 0 0 | |
| 34932 20 42 1 0 0 0 | |
| 34933 21 22 1 0 0 0 | |
| 34934 22 43 1 0 0 0 | |
| 34935 22 44 1 0 0 0 | |
| 34936 22 45 1 0 0 0 | |
| 34937 23 24 1 0 0 0 | |
| 34938 24 46 1 0 0 0 | |
| 34939 24 47 1 0 0 0 | |
| 34940 24 48 1 0 0 0 | |
| 34941 25 26 1 0 0 0 | |
| 34942 26 49 1 0 0 0 | |
| 34943 26 50 1 0 0 0 | |
| 34944 26 51 1 0 0 0 | |
| 34945 27 52 1 0 0 0 | |
| 34946 27 53 1 0 0 0 | |
| 34947 27 54 1 0 0 0 | |
| 34948 M END | |
| 34949 > <Name> | |
| 34950 19-2 | |
| 34951 | |
| 34952 > <Family> | |
| 34953 H.1 | |
| 34954 | |
| 34955 > <PC_uM> | |
| 34956 0.095000 | |
| 34957 | |
| 34958 > <TG_uM> | |
| 34959 0.007000 | |
| 34960 | |
| 34961 > <RL_uM> | |
| 34962 0.038000 | |
| 34963 | |
| 34964 > <set> | |
| 34965 0 | |
| 34966 | |
| 34967 $$$$ | |
| 34968 19-3 | |
| 34969 Cerius2 12180216033D 1 1.00000 | |
| 34970 Structure written by MMmdl. | |
| 34971 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 34972 -2.4087 1.6850 4.2362 N 0 0 0 0 0 0 | |
| 34973 -2.5754 0.4243 3.8381 C 0 0 0 0 0 0 | |
| 34974 -1.5851 -0.3771 3.4471 N 0 0 0 0 0 0 | |
| 34975 -0.3333 0.1355 3.4485 C 0 0 0 0 0 0 | |
| 34976 -0.0614 1.4373 3.8304 C 0 0 0 0 0 0 | |
| 34977 -1.1586 2.1732 4.2511 C 0 0 0 0 0 0 | |
| 34978 0.7496 -0.7862 2.9607 C 0 0 0 0 0 0 | |
| 34979 2.1595 -0.3419 3.3384 C 0 0 0 0 0 0 | |
| 34980 2.4146 1.1567 3.1485 C 0 0 0 0 0 0 | |
| 34981 1.3344 1.9946 3.8577 C 0 0 0 0 0 0 | |
| 34982 2.7413 1.6280 1.7108 C 0 0 0 0 0 0 | |
| 34983 1.7175 1.3504 0.6914 N 0 0 0 0 0 0 | |
| 34984 1.8533 0.3237 -0.2670 C 0 0 0 0 0 0 | |
| 34985 0.9292 0.1876 -1.3337 C 0 0 0 0 0 0 | |
| 34986 1.0309 -0.8229 -2.3039 C 0 0 0 0 0 0 | |
| 34987 2.0823 -1.7388 -2.2156 C 0 0 0 0 0 0 | |
| 34988 2.9794 -1.6615 -1.1524 C 0 0 0 0 0 0 | |
| 34989 2.8819 -0.6320 -0.2109 C 0 0 0 0 0 0 | |
| 34990 -1.0401 3.4868 4.6593 N 0 0 0 0 0 0 | |
| 34991 -3.8392 -0.0803 3.8366 N 0 0 0 0 0 0 | |
| 34992 0.1678 -0.9960 -3.3562 O 0 0 0 0 0 0 | |
| 34993 -0.8747 -0.0355 -3.5135 C 0 0 0 0 0 0 | |
| 34994 4.0169 -2.5531 -1.0408 O 0 0 0 0 0 0 | |
| 34995 3.6059 -3.6809 -0.2598 C 0 0 0 0 0 0 | |
| 34996 2.1895 -2.7588 -3.1301 O 0 0 0 0 0 0 | |
| 34997 3.0596 -2.3662 -4.1971 C 0 0 0 0 0 0 | |
| 34998 0.7093 2.2904 0.5869 C 0 0 0 0 0 0 | |
| 34999 -0.1566 3.1180 0.5071 C 0 0 0 0 0 0 | |
| 35000 0.6508 -0.8829 1.8772 H 0 0 0 0 0 0 | |
| 35001 0.5790 -1.7876 3.3746 H 0 0 0 0 0 0 | |
| 35002 2.9029 -0.9394 2.8002 H 0 0 0 0 0 0 | |
| 35003 2.3091 -0.5718 4.4031 H 0 0 0 0 0 0 | |
| 35004 3.3463 1.3713 3.6954 H 0 0 0 0 0 0 | |
| 35005 1.6162 2.0682 4.9175 H 0 0 0 0 0 0 | |
| 35006 1.3431 3.0172 3.4621 H 0 0 0 0 0 0 | |
| 35007 3.7199 1.2322 1.4186 H 0 0 0 0 0 0 | |
| 35008 2.9174 2.7139 1.7424 H 0 0 0 0 0 0 | |
| 35009 0.1094 0.8968 -1.4004 H 0 0 0 0 0 0 | |
| 35010 3.6290 -0.6197 0.5761 H 0 0 0 0 0 0 | |
| 35011 -0.2276 3.7576 5.2026 H 0 0 0 0 0 0 | |
| 35012 -1.9075 3.9310 4.9447 H 0 0 0 0 0 0 | |
| 35013 -3.9957 -1.0362 3.5539 H 0 0 0 0 0 0 | |
| 35014 -4.6078 0.5004 4.1365 H 0 0 0 0 0 0 | |
| 35015 -1.5677 -0.0685 -2.6668 H 0 0 0 0 0 0 | |
| 35016 -1.4359 -0.2990 -4.4152 H 0 0 0 0 0 0 | |
| 35017 -0.4671 0.9704 -3.6580 H 0 0 0 0 0 0 | |
| 35018 4.4660 -4.3503 -0.1637 H 0 0 0 0 0 0 | |
| 35019 2.7993 -4.2316 -0.7558 H 0 0 0 0 0 0 | |
| 35020 3.2985 -3.3759 0.7468 H 0 0 0 0 0 0 | |
| 35021 3.1136 -3.1985 -4.9054 H 0 0 0 0 0 0 | |
| 35022 4.0729 -2.1661 -3.8317 H 0 0 0 0 0 0 | |
| 35023 2.6661 -1.4924 -4.7279 H 0 0 0 0 0 0 | |
| 35024 -0.9261 3.8534 0.4409 H 0 0 0 0 0 0 | |
| 35025 1 2 2 0 0 0 | |
| 35026 1 6 1 0 0 0 | |
| 35027 2 3 1 0 0 0 | |
| 35028 2 20 1 0 0 0 | |
| 35029 3 4 2 0 0 0 | |
| 35030 4 5 1 0 0 0 | |
| 35031 4 7 1 0 0 0 | |
| 35032 5 6 2 0 0 0 | |
| 35033 5 10 1 0 0 0 | |
| 35034 6 19 1 0 0 0 | |
| 35035 7 8 1 0 0 0 | |
| 35036 7 29 1 0 0 0 | |
| 35037 7 30 1 0 0 0 | |
| 35038 8 9 1 0 0 0 | |
| 35039 8 31 1 0 0 0 | |
| 35040 8 32 1 0 0 0 | |
| 35041 9 10 1 0 0 0 | |
| 35042 9 11 1 0 0 0 | |
| 35043 9 33 1 0 0 0 | |
| 35044 10 34 1 0 0 0 | |
| 35045 10 35 1 0 0 0 | |
| 35046 11 12 1 0 0 0 | |
| 35047 11 36 1 0 0 0 | |
| 35048 11 37 1 0 0 0 | |
| 35049 12 13 1 0 0 0 | |
| 35050 12 27 1 0 0 0 | |
| 35051 13 14 2 0 0 0 | |
| 35052 13 18 1 0 0 0 | |
| 35053 14 15 1 0 0 0 | |
| 35054 14 38 1 0 0 0 | |
| 35055 15 16 2 0 0 0 | |
| 35056 15 21 1 0 0 0 | |
| 35057 16 17 1 0 0 0 | |
| 35058 16 25 1 0 0 0 | |
| 35059 17 18 2 0 0 0 | |
| 35060 17 23 1 0 0 0 | |
| 35061 18 39 1 0 0 0 | |
| 35062 19 40 1 0 0 0 | |
| 35063 19 41 1 0 0 0 | |
| 35064 20 42 1 0 0 0 | |
| 35065 20 43 1 0 0 0 | |
| 35066 21 22 1 0 0 0 | |
| 35067 22 44 1 0 0 0 | |
| 35068 22 45 1 0 0 0 | |
| 35069 22 46 1 0 0 0 | |
| 35070 23 24 1 0 0 0 | |
| 35071 24 47 1 0 0 0 | |
| 35072 24 48 1 0 0 0 | |
| 35073 24 49 1 0 0 0 | |
| 35074 25 26 1 0 0 0 | |
| 35075 26 50 1 0 0 0 | |
| 35076 26 51 1 0 0 0 | |
| 35077 26 52 1 0 0 0 | |
| 35078 27 28 3 0 0 0 | |
| 35079 28 53 1 0 0 0 | |
| 35080 M END | |
| 35081 > <Name> | |
| 35082 19-3 | |
| 35083 | |
| 35084 > <Family> | |
| 35085 H.1 | |
| 35086 | |
| 35087 > <PC_uM> | |
| 35088 0.119000 | |
| 35089 | |
| 35090 > <TG_uM> | |
| 35091 0.012000 | |
| 35092 | |
| 35093 > <RL_uM> | |
| 35094 0.074000 | |
| 35095 | |
| 35096 > <set> | |
| 35097 1 | |
| 35098 | |
| 35099 $$$$ | |
| 35100 19-4 | |
| 35101 Cerius2 12180216033D 1 1.00000 | |
| 35102 Structure written by MMmdl. | |
| 35103 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 35104 -2.3176 2.1655 3.2987 N 0 0 0 0 0 0 | |
| 35105 -2.7878 0.9217 3.3923 C 0 0 0 0 0 0 | |
| 35106 -2.0263 -0.1600 3.5473 N 0 0 0 0 0 0 | |
| 35107 -0.6888 0.0267 3.6085 C 0 0 0 0 0 0 | |
| 35108 -0.1036 1.2782 3.4997 C 0 0 0 0 0 0 | |
| 35109 -0.9884 2.3370 3.3746 C 0 0 0 0 0 0 | |
| 35110 0.1413 -1.2213 3.7433 C 0 0 0 0 0 0 | |
| 35111 1.5439 -0.9486 4.2713 C 0 0 0 0 0 0 | |
| 35112 2.2451 0.2059 3.5435 C 0 0 0 0 0 0 | |
| 35113 1.3872 1.4837 3.5722 C 0 0 0 0 0 0 | |
| 35114 2.7890 -0.1681 2.1467 C 0 0 0 0 0 0 | |
| 35115 1.7632 -0.3101 1.1290 N 0 0 0 0 0 0 | |
| 35116 1.9715 -0.7345 -0.1779 C 0 0 0 0 0 0 | |
| 35117 0.8326 -0.8233 -1.0035 C 0 0 0 0 0 0 | |
| 35118 0.8968 -1.2592 -2.3332 C 0 0 0 0 0 0 | |
| 35119 2.1253 -1.6303 -2.8650 C 0 0 0 0 0 0 | |
| 35120 3.2719 -1.5687 -2.0700 C 0 0 0 0 0 0 | |
| 35121 3.2001 -1.1468 -0.7331 C 0 0 0 0 0 0 | |
| 35122 -0.5510 3.6405 3.2500 N 0 0 0 0 0 0 | |
| 35123 -4.1355 0.7429 3.3258 N 0 0 0 0 0 0 | |
| 35124 -0.3021 -1.2717 -2.9930 O 0 0 0 0 0 0 | |
| 35125 -0.2689 -1.6235 -4.3757 C 0 0 0 0 0 0 | |
| 35126 4.3417 -1.0508 0.0246 O 0 0 0 0 0 0 | |
| 35127 5.1985 -2.1922 -0.0626 C 0 0 0 0 0 0 | |
| 35128 0.1891 -1.7145 2.7661 H 0 0 0 0 0 0 | |
| 35129 -0.3614 -1.9183 4.4249 H 0 0 0 0 0 0 | |
| 35130 2.1463 -1.8630 4.2154 H 0 0 0 0 0 0 | |
| 35131 1.4732 -0.6899 5.3375 H 0 0 0 0 0 0 | |
| 35132 3.1488 0.4288 4.1302 H 0 0 0 0 0 0 | |
| 35133 1.5865 1.9935 4.5251 H 0 0 0 0 0 0 | |
| 35134 1.7127 2.1612 2.7732 H 0 0 0 0 0 0 | |
| 35135 3.3461 -1.1056 2.2538 H 0 0 0 0 0 0 | |
| 35136 3.4943 0.6111 1.8333 H 0 0 0 0 0 0 | |
| 35137 0.8632 0.1232 1.3158 H 0 0 0 0 0 0 | |
| 35138 -0.1391 -0.5372 -0.6025 H 0 0 0 0 0 0 | |
| 35139 2.2339 -1.9683 -3.8917 H 0 0 0 0 0 0 | |
| 35140 4.2226 -1.8406 -2.5233 H 0 0 0 0 0 0 | |
| 35141 0.2554 3.9390 3.7884 H 0 0 0 0 0 0 | |
| 35142 -1.2849 4.3374 3.1654 H 0 0 0 0 0 0 | |
| 35143 -4.5197 -0.1880 3.3871 H 0 0 0 0 0 0 | |
| 35144 -4.7398 1.5432 3.2153 H 0 0 0 0 0 0 | |
| 35145 -1.2908 -1.5560 -4.7620 H 0 0 0 0 0 0 | |
| 35146 0.0731 -2.6548 -4.5098 H 0 0 0 0 0 0 | |
| 35147 0.3492 -0.9217 -4.9451 H 0 0 0 0 0 0 | |
| 35148 5.8439 -2.1884 0.8210 H 0 0 0 0 0 0 | |
| 35149 5.8391 -2.1262 -0.9470 H 0 0 0 0 0 0 | |
| 35150 4.6308 -3.1293 -0.0586 H 0 0 0 0 0 0 | |
| 35151 1 2 2 0 0 0 | |
| 35152 1 6 1 0 0 0 | |
| 35153 2 3 1 0 0 0 | |
| 35154 2 20 1 0 0 0 | |
| 35155 3 4 2 0 0 0 | |
| 35156 4 5 1 0 0 0 | |
| 35157 4 7 1 0 0 0 | |
| 35158 5 6 2 0 0 0 | |
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| 35163 7 26 1 0 0 0 | |
| 35164 8 9 1 0 0 0 | |
| 35165 8 27 1 0 0 0 | |
| 35166 8 28 1 0 0 0 | |
| 35167 9 10 1 0 0 0 | |
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| 35198 24 46 1 0 0 0 | |
| 35199 24 47 1 0 0 0 | |
| 35200 M END | |
| 35201 > <Name> | |
| 35202 19-4 | |
| 35203 | |
| 35204 > <Family> | |
| 35205 H.1 | |
| 35206 | |
| 35207 > <PC_uM> | |
| 35208 1.670000 | |
| 35209 | |
| 35210 > <TG_uM> | |
| 35211 0.181000 | |
| 35212 | |
| 35213 > <RL_uM> | |
| 35214 0.560000 | |
| 35215 | |
| 35216 > <set> | |
| 35217 0 | |
| 35218 | |
| 35219 $$$$ | |
| 35220 19-5 | |
| 35221 Cerius2 12180216033D 1 1.00000 | |
| 35222 Structure written by MMmdl. | |
| 35223 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 35224 -2.1141 1.3236 5.1374 N 0 0 0 0 0 0 | |
| 35225 -2.0111 0.0055 5.3064 C 0 0 0 0 0 0 | |
| 35226 -1.0090 -0.7369 4.8391 N 0 0 0 0 0 0 | |
| 35227 -0.0356 -0.0998 4.1504 C 0 0 0 0 0 0 | |
| 35228 -0.0479 1.2665 3.9273 C 0 0 0 0 0 0 | |
| 35229 -1.1278 1.9448 4.4705 C 0 0 0 0 0 0 | |
| 35230 1.0389 -0.9750 3.5708 C 0 0 0 0 0 0 | |
| 35231 2.3381 -0.2189 3.3324 C 0 0 0 0 0 0 | |
| 35232 2.1421 1.0841 2.5514 C 0 0 0 0 0 0 | |
| 35233 1.0484 1.9732 3.1746 C 0 0 0 0 0 0 | |
| 35234 2.0829 0.9333 1.0125 C 0 0 0 0 0 0 | |
| 35235 1.0084 0.0854 0.4587 N 0 0 0 0 0 0 | |
| 35236 1.4116 -0.6363 -0.6929 C 0 0 0 0 0 0 | |
| 35237 1.0750 -0.1916 -1.9864 C 0 0 0 0 0 0 | |
| 35238 1.4704 -0.8851 -3.1370 C 0 0 0 0 0 0 | |
| 35239 2.2406 -2.0364 -3.0078 C 0 0 0 0 0 0 | |
| 35240 2.6030 -2.4963 -1.7380 C 0 0 0 0 0 0 | |
| 35241 2.1801 -1.8186 -0.5869 C 0 0 0 0 0 0 | |
| 35242 -1.2966 3.3032 4.2918 N 0 0 0 0 0 0 | |
| 35243 -2.9934 -0.6263 6.0062 N 0 0 0 0 0 0 | |
| 35244 1.0486 -0.3259 -4.3118 O 0 0 0 0 0 0 | |
| 35245 1.4144 -1.0003 -5.5155 C 0 0 0 0 0 0 | |
| 35246 2.5248 -2.2419 0.6737 O 0 0 0 0 0 0 | |
| 35247 2.4814 -3.6578 0.8640 C 0 0 0 0 0 0 | |
| 35248 -0.3455 0.6434 0.3999 C 0 0 0 0 0 0 | |
| 35249 0.6625 -1.4136 2.6422 H 0 0 0 0 0 0 | |
| 35250 1.2361 -1.8088 4.2555 H 0 0 0 0 0 0 | |
| 35251 3.0702 -0.8650 2.8357 H 0 0 0 0 0 0 | |
| 35252 2.7726 0.0331 4.3101 H 0 0 0 0 0 0 | |
| 35253 3.0758 1.6512 2.6962 H 0 0 0 0 0 0 | |
| 35254 1.5438 2.6334 3.9013 H 0 0 0 0 0 0 | |
| 35255 0.6195 2.6285 2.4071 H 0 0 0 0 0 0 | |
| 35256 3.0634 0.5407 0.7041 H 0 0 0 0 0 0 | |
| 35257 2.0208 1.9288 0.5528 H 0 0 0 0 0 0 | |
| 35258 0.5026 0.7242 -2.1188 H 0 0 0 0 0 0 | |
| 35259 2.5865 -2.5993 -3.8714 H 0 0 0 0 0 0 | |
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| 35263 -2.9291 -1.6200 6.1707 H 0 0 0 0 0 0 | |
| 35264 -3.7609 -0.0917 6.3848 H 0 0 0 0 0 0 | |
| 35265 0.9842 -0.4401 -6.3519 H 0 0 0 0 0 0 | |
| 35266 0.9996 -2.0143 -5.5449 H 0 0 0 0 0 0 | |
| 35267 2.5022 -1.0107 -5.6449 H 0 0 0 0 0 0 | |
| 35268 2.4363 -3.8379 1.9417 H 0 0 0 0 0 0 | |
| 35269 3.3925 -4.1307 0.4841 H 0 0 0 0 0 0 | |
| 35270 1.5875 -4.1055 0.4136 H 0 0 0 0 0 0 | |
| 35271 -1.0501 -0.0715 -0.0416 H 0 0 0 0 0 0 | |
| 35272 -0.3720 1.5739 -0.1770 H 0 0 0 0 0 0 | |
| 35273 -0.7254 0.8630 1.3954 H 0 0 0 0 0 0 | |
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| 35324 25 49 1 0 0 0 | |
| 35325 25 50 1 0 0 0 | |
| 35326 M END | |
| 35327 > <Name> | |
| 35328 19-5 | |
| 35329 | |
| 35330 > <Family> | |
| 35331 H.1 | |
| 35332 | |
| 35333 > <PC_uM> | |
| 35334 0.300000 | |
| 35335 | |
| 35336 > <TG_uM> | |
| 35337 0.015000 | |
| 35338 | |
| 35339 > <RL_uM> | |
| 35340 0.260000 | |
| 35341 | |
| 35342 > <set> | |
| 35343 2 | |
| 35344 | |
| 35345 $$$$ | |
| 35346 19-6 | |
| 35347 Cerius2 12180216033D 1 1.00000 | |
| 35348 Structure written by MMmdl. | |
| 35349 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 35350 -2.2208 1.2703 4.9303 N 0 0 0 0 0 0 | |
| 35351 -2.2557 -0.0606 5.0038 C 0 0 0 0 0 0 | |
| 35352 -1.2713 -0.8618 4.5981 N 0 0 0 0 0 0 | |
| 35353 -0.1706 -0.2756 4.0772 C 0 0 0 0 0 0 | |
| 35354 -0.0439 1.0981 3.9496 C 0 0 0 0 0 0 | |
| 35355 -1.1141 1.8386 4.4259 C 0 0 0 0 0 0 | |
| 35356 0.9016 -1.2062 3.5786 C 0 0 0 0 0 0 | |
| 35357 2.2649 -0.5315 3.5275 C 0 0 0 0 0 0 | |
| 35358 2.2358 0.7942 2.7616 C 0 0 0 0 0 0 | |
| 35359 1.1854 1.7449 3.3661 C 0 0 0 0 0 0 | |
| 35360 2.2837 0.6976 1.2118 C 0 0 0 0 0 0 | |
| 35361 1.1603 0.0487 0.4973 N 0 0 0 0 0 0 | |
| 35362 1.5087 -0.8349 -0.5560 C 0 0 0 0 0 0 | |
| 35363 1.0632 -0.5982 -1.8788 C 0 0 0 0 0 0 | |
| 35364 1.4052 -1.4321 -2.9490 C 0 0 0 0 0 0 | |
| 35365 2.2078 -2.5401 -2.7137 C 0 0 0 0 0 0 | |
| 35366 2.6549 -2.8219 -1.4246 C 0 0 0 0 0 0 | |
| 35367 2.3061 -1.9936 -0.3469 C 0 0 0 0 0 0 | |
| 35368 -1.1392 3.2159 4.3397 N 0 0 0 0 0 0 | |
| 35369 -3.3694 -0.6424 5.5258 N 0 0 0 0 0 0 | |
| 35370 1.0261 -1.2683 -4.2532 O 0 0 0 0 0 0 | |
| 35371 0.1988 -0.1452 -4.5524 C 0 0 0 0 0 0 | |
| 35372 2.6800 -2.2673 0.9450 O 0 0 0 0 0 0 | |
| 35373 3.3435 -3.5027 1.2027 C 0 0 0 0 0 0 | |
| 35374 -0.1508 0.7232 0.4283 C 0 0 0 0 0 0 | |
| 35375 -0.0980 2.1323 -0.1508 C 0 0 0 0 0 0 | |
| 35376 0.6077 -1.5748 2.5914 H 0 0 0 0 0 0 | |
| 35377 0.9609 -2.0779 4.2412 H 0 0 0 0 0 0 | |
| 35378 3.0220 -1.2041 3.1177 H 0 0 0 0 0 0 | |
| 35379 2.5871 -0.3249 4.5583 H 0 0 0 0 0 0 | |
| 35380 3.2012 1.2739 2.9915 H 0 0 0 0 0 0 | |
| 35381 1.6703 2.2794 4.1957 H 0 0 0 0 0 0 | |
| 35382 0.9051 2.5080 2.6351 H 0 0 0 0 0 0 | |
| 35383 3.2298 0.1993 0.9613 H 0 0 0 0 0 0 | |
| 35384 2.4104 1.7102 0.8075 H 0 0 0 0 0 0 | |
| 35385 0.4480 0.2694 -2.0791 H 0 0 0 0 0 0 | |
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| 35394 -0.7568 -0.2080 -4.0216 H 0 0 0 0 0 0 | |
| 35395 3.4944 -3.5803 2.2837 H 0 0 0 0 0 0 | |
| 35396 4.3297 -3.5233 0.7280 H 0 0 0 0 0 0 | |
| 35397 2.7302 -4.3551 0.8927 H 0 0 0 0 0 0 | |
| 35398 -0.5855 0.7747 1.4256 H 0 0 0 0 0 0 | |
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| 35400 -1.1148 2.5154 -0.2862 H 0 0 0 0 0 0 | |
| 35401 0.4102 2.1745 -1.1170 H 0 0 0 0 0 0 | |
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| 35457 26 53 1 0 0 0 | |
| 35458 M END | |
| 35459 > <Name> | |
| 35460 19-6 | |
| 35461 | |
| 35462 > <Family> | |
| 35463 H.1 | |
| 35464 | |
| 35465 > <PC_uM> | |
| 35466 0.114000 | |
| 35467 | |
| 35468 > <TG_uM> | |
| 35469 0.017000 | |
| 35470 | |
| 35471 > <RL_uM> | |
| 35472 0.071000 | |
| 35473 | |
| 35474 > <set> | |
| 35475 0 | |
| 35476 | |
| 35477 $$$$ | |
| 35478 19-7 | |
| 35479 Cerius2 12180216033D 1 1.00000 | |
| 35480 Structure written by MMmdl. | |
| 35481 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 35482 -3.0853 2.0386 3.9909 N 0 0 0 0 0 0 | |
| 35483 -3.2708 0.7328 4.1852 C 0 0 0 0 0 0 | |
| 35484 -2.2856 -0.1528 4.3283 N 0 0 0 0 0 0 | |
| 35485 -1.0175 0.3122 4.2638 C 0 0 0 0 0 0 | |
| 35486 -0.7231 1.6492 4.0498 C 0 0 0 0 0 0 | |
| 35487 -1.8213 2.4889 3.9472 C 0 0 0 0 0 0 | |
| 35488 0.0664 -0.7252 4.3817 C 0 0 0 0 0 0 | |
| 35489 1.4229 -0.1367 4.7504 C 0 0 0 0 0 0 | |
| 35490 1.7919 1.0958 3.9147 C 0 0 0 0 0 0 | |
| 35491 0.6905 2.1670 3.9932 C 0 0 0 0 0 0 | |
| 35492 2.2554 0.7635 2.4785 C 0 0 0 0 0 0 | |
| 35493 1.1783 0.3155 1.6074 N 0 0 0 0 0 0 | |
| 35494 1.3949 -0.1796 0.3242 C 0 0 0 0 0 0 | |
| 35495 0.4544 0.1525 -0.6691 C 0 0 0 0 0 0 | |
| 35496 0.5961 -0.2519 -2.0049 C 0 0 0 0 0 0 | |
| 35497 1.7009 -1.0124 -2.3733 C 0 0 0 0 0 0 | |
| 35498 2.6399 -1.3770 -1.4085 C 0 0 0 0 0 0 | |
| 35499 2.4743 -0.9865 -0.0738 C 0 0 0 0 0 0 | |
| 35500 -1.6815 3.8436 3.7223 N 0 0 0 0 0 0 | |
| 35501 -4.5496 0.2714 4.2431 N 0 0 0 0 0 0 | |
| 35502 -0.4031 0.1688 -2.8397 O 0 0 0 0 0 0 | |
| 35503 -0.3102 -0.2229 -4.2129 C 0 0 0 0 0 0 | |
| 35504 3.4257 -1.4348 0.8087 O 0 0 0 0 0 0 | |
| 35505 2.9725 -2.6442 1.4397 C 0 0 0 0 0 0 | |
| 35506 4.0300 -3.0742 2.4391 C 0 0 0 0 0 0 | |
| 35507 -1.5156 0.3431 -4.9414 C 0 0 0 0 0 0 | |
| 35508 0.1311 -1.2707 3.4343 H 0 0 0 0 0 0 | |
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| 35526 0.6034 0.1833 -4.6620 H 0 0 0 0 0 0 | |
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| 35529 3.7344 -3.9966 2.9466 H 0 0 0 0 0 0 | |
| 35530 4.1907 -2.2940 3.1904 H 0 0 0 0 0 0 | |
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| 35533 -1.5391 1.4347 -4.8573 H 0 0 0 0 0 0 | |
| 35534 -2.4444 -0.0308 -4.4981 H 0 0 0 0 0 0 | |
| 35535 1 2 2 0 0 0 | |
| 35536 1 6 1 0 0 0 | |
| 35537 2 3 1 0 0 0 | |
| 35538 2 20 1 0 0 0 | |
| 35539 3 4 2 0 0 0 | |
| 35540 4 5 1 0 0 0 | |
| 35541 4 7 1 0 0 0 | |
| 35542 5 6 2 0 0 0 | |
| 35543 5 10 1 0 0 0 | |
| 35544 6 19 1 0 0 0 | |
| 35545 7 8 1 0 0 0 | |
| 35546 7 27 1 0 0 0 | |
| 35547 7 28 1 0 0 0 | |
| 35548 8 9 1 0 0 0 | |
| 35549 8 29 1 0 0 0 | |
| 35550 8 30 1 0 0 0 | |
| 35551 9 10 1 0 0 0 | |
| 35552 9 11 1 0 0 0 | |
| 35553 9 31 1 0 0 0 | |
| 35554 10 32 1 0 0 0 | |
| 35555 10 33 1 0 0 0 | |
| 35556 11 12 1 0 0 0 | |
| 35557 11 34 1 0 0 0 | |
| 35558 11 35 1 0 0 0 | |
| 35559 12 13 1 0 0 0 | |
| 35560 12 36 1 0 0 0 | |
| 35561 13 14 2 0 0 0 | |
| 35562 13 18 1 0 0 0 | |
| 35563 14 15 1 0 0 0 | |
| 35564 14 37 1 0 0 0 | |
| 35565 15 16 2 0 0 0 | |
| 35566 15 21 1 0 0 0 | |
| 35567 16 17 1 0 0 0 | |
| 35568 16 38 1 0 0 0 | |
| 35569 17 18 2 0 0 0 | |
| 35570 17 39 1 0 0 0 | |
| 35571 18 23 1 0 0 0 | |
| 35572 19 40 1 0 0 0 | |
| 35573 19 41 1 0 0 0 | |
| 35574 20 42 1 0 0 0 | |
| 35575 20 43 1 0 0 0 | |
| 35576 21 22 1 0 0 0 | |
| 35577 22 26 1 0 0 0 | |
| 35578 22 44 1 0 0 0 | |
| 35579 22 45 1 0 0 0 | |
| 35580 23 24 1 0 0 0 | |
| 35581 24 25 1 0 0 0 | |
| 35582 24 46 1 0 0 0 | |
| 35583 24 47 1 0 0 0 | |
| 35584 25 48 1 0 0 0 | |
| 35585 25 49 1 0 0 0 | |
| 35586 25 50 1 0 0 0 | |
| 35587 26 51 1 0 0 0 | |
| 35588 26 52 1 0 0 0 | |
| 35589 26 53 1 0 0 0 | |
| 35590 M END | |
| 35591 > <Name> | |
| 35592 19-7 | |
| 35593 | |
| 35594 > <Family> | |
| 35595 H.1 | |
| 35596 | |
| 35597 > <PC_uM> | |
| 35598 1.570000 | |
| 35599 | |
| 35600 > <TG_uM> | |
| 35601 0.140000 | |
| 35602 | |
| 35603 > <RL_uM> | |
| 35604 1.470000 | |
| 35605 | |
| 35606 > <set> | |
| 35607 0 | |
| 35608 | |
| 35609 $$$$ | |
| 35610 19-8 | |
| 35611 Cerius2 12180216033D 1 1.00000 | |
| 35612 Structure written by MMmdl. | |
| 35613 56 58 0 0 0 0 0 0 0 0999 V2000 | |
| 35614 -2.4447 1.5371 6.1683 N 0 0 0 0 0 0 | |
| 35615 -2.1677 0.2478 6.3629 C 0 0 0 0 0 0 | |
| 35616 -1.1566 -0.3986 5.7838 N 0 0 0 0 0 0 | |
| 35617 -0.3660 0.3098 4.9471 C 0 0 0 0 0 0 | |
| 35618 -0.5747 1.6508 4.6767 C 0 0 0 0 0 0 | |
| 35619 -1.6413 2.2305 5.3462 C 0 0 0 0 0 0 | |
| 35620 0.7262 -0.4602 4.2598 C 0 0 0 0 0 0 | |
| 35621 1.8866 0.4289 3.8368 C 0 0 0 0 0 0 | |
| 35622 1.4417 1.6609 3.0432 C 0 0 0 0 0 0 | |
| 35623 0.3021 2.4335 3.7360 C 0 0 0 0 0 0 | |
| 35624 1.2562 1.4344 1.5243 C 0 0 0 0 0 0 | |
| 35625 0.3021 0.3852 1.1095 N 0 0 0 0 0 0 | |
| 35626 0.6859 -0.2387 -0.1023 C 0 0 0 0 0 0 | |
| 35627 0.1406 0.1565 -1.3386 C 0 0 0 0 0 0 | |
| 35628 0.5516 -0.4175 -2.5512 C 0 0 0 0 0 0 | |
| 35629 1.5367 -1.4011 -2.5449 C 0 0 0 0 0 0 | |
| 35630 2.0992 -1.8111 -1.3357 C 0 0 0 0 0 0 | |
| 35631 1.6641 -1.2517 -0.1290 C 0 0 0 0 0 0 | |
| 35632 -1.9932 3.5501 5.1464 N 0 0 0 0 0 0 | |
| 35633 -2.9706 -0.4580 7.2045 N 0 0 0 0 0 0 | |
| 35634 -0.0768 0.0810 -3.6602 O 0 0 0 0 0 0 | |
| 35635 0.3010 -0.4716 -4.9249 C 0 0 0 0 0 0 | |
| 35636 2.2572 -1.6790 1.0349 O 0 0 0 0 0 0 | |
| 35637 1.7081 -2.9441 1.4362 C 0 0 0 0 0 0 | |
| 35638 2.5344 -3.4709 2.5949 C 0 0 0 0 0 0 | |
| 35639 -0.5214 0.2173 -5.9988 C 0 0 0 0 0 0 | |
| 35640 -1.1293 0.6755 1.2304 C 0 0 0 0 0 0 | |
| 35641 0.2943 -0.9749 3.3969 H 0 0 0 0 0 0 | |
| 35642 1.1025 -1.2359 4.9374 H 0 0 0 0 0 0 | |
| 35643 2.6231 -0.1513 3.2706 H 0 0 0 0 0 0 | |
| 35644 2.4046 0.7744 4.7426 H 0 0 0 0 0 0 | |
| 35645 2.3009 2.3502 3.0753 H 0 0 0 0 0 0 | |
| 35646 0.7690 3.2277 4.3355 H 0 0 0 0 0 0 | |
| 35647 -0.3187 2.9366 2.9849 H 0 0 0 0 0 0 | |
| 35648 2.2561 1.1993 1.1312 H 0 0 0 0 0 0 | |
| 35649 0.9742 2.3825 1.0462 H 0 0 0 0 0 0 | |
| 35650 -0.6058 0.9475 -1.3786 H 0 0 0 0 0 0 | |
| 35651 1.8969 -1.8664 -3.4581 H 0 0 0 0 0 0 | |
| 35652 2.8789 -2.5701 -1.3382 H 0 0 0 0 0 0 | |
| 35653 -1.2602 4.2408 5.0263 H 0 0 0 0 0 0 | |
| 35654 -2.7936 3.8711 5.6831 H 0 0 0 0 0 0 | |
| 35655 -2.7842 -1.4359 7.3688 H 0 0 0 0 0 0 | |
| 35656 -3.7460 0.0014 7.6583 H 0 0 0 0 0 0 | |
| 35657 0.0911 -1.5472 -4.9469 H 0 0 0 0 0 0 | |
| 35658 1.3647 -0.2888 -5.1157 H 0 0 0 0 0 0 | |
| 35659 1.7422 -3.6734 0.6179 H 0 0 0 0 0 0 | |
| 35660 0.6672 -2.8097 1.7527 H 0 0 0 0 0 0 | |
| 35661 2.1434 -4.4292 2.9481 H 0 0 0 0 0 0 | |
| 35662 2.5360 -2.7620 3.4280 H 0 0 0 0 0 0 | |
| 35663 3.5779 -3.6058 2.2915 H 0 0 0 0 0 0 | |
| 35664 -0.2701 -0.1692 -6.9905 H 0 0 0 0 0 0 | |
| 35665 -0.3451 1.2981 -5.9852 H 0 0 0 0 0 0 | |
| 35666 -1.5914 0.0668 -5.8211 H 0 0 0 0 0 0 | |
| 35667 -1.7356 -0.1542 0.8477 H 0 0 0 0 0 0 | |
| 35668 -1.4007 1.5923 0.6959 H 0 0 0 0 0 0 | |
| 35669 -1.4150 0.7996 2.2738 H 0 0 0 0 0 0 | |
| 35670 1 2 2 0 0 0 | |
| 35671 1 6 1 0 0 0 | |
| 35672 2 3 1 0 0 0 | |
| 35673 2 20 1 0 0 0 | |
| 35674 3 4 2 0 0 0 | |
| 35675 4 5 1 0 0 0 | |
| 35676 4 7 1 0 0 0 | |
| 35677 5 6 2 0 0 0 | |
| 35678 5 10 1 0 0 0 | |
| 35679 6 19 1 0 0 0 | |
| 35680 7 8 1 0 0 0 | |
| 35681 7 28 1 0 0 0 | |
| 35682 7 29 1 0 0 0 | |
| 35683 8 9 1 0 0 0 | |
| 35684 8 30 1 0 0 0 | |
| 35685 8 31 1 0 0 0 | |
| 35686 9 10 1 0 0 0 | |
| 35687 9 11 1 0 0 0 | |
| 35688 9 32 1 0 0 0 | |
| 35689 10 33 1 0 0 0 | |
| 35690 10 34 1 0 0 0 | |
| 35691 11 12 1 0 0 0 | |
| 35692 11 35 1 0 0 0 | |
| 35693 11 36 1 0 0 0 | |
| 35694 12 13 1 0 0 0 | |
| 35695 12 27 1 0 0 0 | |
| 35696 13 14 2 0 0 0 | |
| 35697 13 18 1 0 0 0 | |
| 35698 14 15 1 0 0 0 | |
| 35699 14 37 1 0 0 0 | |
| 35700 15 16 2 0 0 0 | |
| 35701 15 21 1 0 0 0 | |
| 35702 16 17 1 0 0 0 | |
| 35703 16 38 1 0 0 0 | |
| 35704 17 18 2 0 0 0 | |
| 35705 17 39 1 0 0 0 | |
| 35706 18 23 1 0 0 0 | |
| 35707 19 40 1 0 0 0 | |
| 35708 19 41 1 0 0 0 | |
| 35709 20 42 1 0 0 0 | |
| 35710 20 43 1 0 0 0 | |
| 35711 21 22 1 0 0 0 | |
| 35712 22 26 1 0 0 0 | |
| 35713 22 44 1 0 0 0 | |
| 35714 22 45 1 0 0 0 | |
| 35715 23 24 1 0 0 0 | |
| 35716 24 25 1 0 0 0 | |
| 35717 24 46 1 0 0 0 | |
| 35718 24 47 1 0 0 0 | |
| 35719 25 48 1 0 0 0 | |
| 35720 25 49 1 0 0 0 | |
| 35721 25 50 1 0 0 0 | |
| 35722 26 51 1 0 0 0 | |
| 35723 26 52 1 0 0 0 | |
| 35724 26 53 1 0 0 0 | |
| 35725 27 54 1 0 0 0 | |
| 35726 27 55 1 0 0 0 | |
| 35727 27 56 1 0 0 0 | |
| 35728 M END | |
| 35729 > <Name> | |
| 35730 19-8 | |
| 35731 | |
| 35732 > <Family> | |
| 35733 H.1 | |
| 35734 | |
| 35735 > <PC_uM> | |
| 35736 0.319000 | |
| 35737 | |
| 35738 > <TG_uM> | |
| 35739 0.017000 | |
| 35740 | |
| 35741 > <RL_uM> | |
| 35742 0.116000 | |
| 35743 | |
| 35744 > <set> | |
| 35745 0 | |
| 35746 | |
| 35747 $$$$ | |
| 35748 19-9 | |
| 35749 Cerius2 12180216033D 1 1.00000 | |
| 35750 Structure written by MMmdl. | |
| 35751 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 35752 -2.3275 1.3326 2.9170 N 0 0 0 0 0 0 | |
| 35753 -2.4846 0.0408 3.2062 C 0 0 0 0 0 0 | |
| 35754 -1.4807 -0.8214 3.3628 N 0 0 0 0 0 0 | |
| 35755 -0.2241 -0.3464 3.2112 C 0 0 0 0 0 0 | |
| 35756 0.0404 0.9764 2.8941 C 0 0 0 0 0 0 | |
| 35757 -1.0738 1.7941 2.7856 C 0 0 0 0 0 0 | |
| 35758 0.8794 -1.3610 3.3460 C 0 0 0 0 0 0 | |
| 35759 2.2424 -0.7332 3.6104 C 0 0 0 0 0 0 | |
| 35760 2.5550 0.4448 2.6792 C 0 0 0 0 0 0 | |
| 35761 1.4421 1.5056 2.7363 C 0 0 0 0 0 0 | |
| 35762 2.9605 0.0293 1.2486 C 0 0 0 0 0 0 | |
| 35763 1.8624 -0.4826 0.4456 N 0 0 0 0 0 0 | |
| 35764 2.0166 -1.0716 -0.7963 C 0 0 0 0 0 0 | |
| 35765 0.8727 -1.5192 -1.4720 C 0 0 0 0 0 0 | |
| 35766 0.9588 -2.1564 -2.7145 C 0 0 0 0 0 0 | |
| 35767 2.2032 -2.3696 -3.3035 C 0 0 0 0 0 0 | |
| 35768 3.3572 -1.9456 -2.6408 C 0 0 0 0 0 0 | |
| 35769 3.2591 -1.3080 -1.3952 C 0 0 0 0 0 0 | |
| 35770 -0.9650 3.1318 2.4635 N 0 0 0 0 0 0 | |
| 35771 -3.7524 -0.4313 3.3521 N 0 0 0 0 0 0 | |
| 35772 4.9390 -2.1809 -3.3034 Cl 0 0 0 0 0 0 | |
| 35773 2.2501 -3.1615 -4.8389 Cl 0 0 0 0 0 0 | |
| 35774 0.9095 -1.9674 2.4343 H 0 0 0 0 0 0 | |
| 35775 0.6402 -2.0450 4.1695 H 0 0 0 0 0 0 | |
| 35776 3.0236 -1.4992 3.5408 H 0 0 0 0 0 0 | |
| 35777 2.2628 -0.3665 4.6460 H 0 0 0 0 0 0 | |
| 35778 3.4590 0.9234 3.0849 H 0 0 0 0 0 0 | |
| 35779 1.6361 2.1465 3.6074 H 0 0 0 0 0 0 | |
| 35780 1.5055 2.1466 1.8485 H 0 0 0 0 0 0 | |
| 35781 3.7500 -0.7279 1.3313 H 0 0 0 0 0 0 | |
| 35782 3.3940 0.8986 0.7387 H 0 0 0 0 0 0 | |
| 35783 0.9213 -0.1838 0.6897 H 0 0 0 0 0 0 | |
| 35784 -0.1132 -1.3747 -1.0308 H 0 0 0 0 0 0 | |
| 35785 0.0469 -2.4838 -3.2086 H 0 0 0 0 0 0 | |
| 35786 4.1751 -0.9914 -0.9033 H 0 0 0 0 0 0 | |
| 35787 -0.1918 3.6660 2.8457 H 0 0 0 0 0 0 | |
| 35788 -1.8438 3.6379 2.4066 H 0 0 0 0 0 0 | |
| 35789 -3.9001 -1.4052 3.5707 H 0 0 0 0 0 0 | |
| 35790 -4.5352 0.1955 3.2402 H 0 0 0 0 0 0 | |
| 35791 1 2 2 0 0 0 | |
| 35792 1 6 1 0 0 0 | |
| 35793 2 3 1 0 0 0 | |
| 35794 2 20 1 0 0 0 | |
| 35795 3 4 2 0 0 0 | |
| 35796 4 5 1 0 0 0 | |
| 35797 4 7 1 0 0 0 | |
| 35798 5 6 2 0 0 0 | |
| 35799 5 10 1 0 0 0 | |
| 35800 6 19 1 0 0 0 | |
| 35801 7 8 1 0 0 0 | |
| 35802 7 23 1 0 0 0 | |
| 35803 7 24 1 0 0 0 | |
| 35804 8 9 1 0 0 0 | |
| 35805 8 25 1 0 0 0 | |
| 35806 8 26 1 0 0 0 | |
| 35807 9 10 1 0 0 0 | |
| 35808 9 11 1 0 0 0 | |
| 35809 9 27 1 0 0 0 | |
| 35810 10 28 1 0 0 0 | |
| 35811 10 29 1 0 0 0 | |
| 35812 11 12 1 0 0 0 | |
| 35813 11 30 1 0 0 0 | |
| 35814 11 31 1 0 0 0 | |
| 35815 12 13 1 0 0 0 | |
| 35816 12 32 1 0 0 0 | |
| 35817 13 14 2 0 0 0 | |
| 35818 13 18 1 0 0 0 | |
| 35819 14 15 1 0 0 0 | |
| 35820 14 33 1 0 0 0 | |
| 35821 15 16 2 0 0 0 | |
| 35822 15 34 1 0 0 0 | |
| 35823 16 17 1 0 0 0 | |
| 35824 16 22 1 0 0 0 | |
| 35825 17 18 2 0 0 0 | |
| 35826 17 21 1 0 0 0 | |
| 35827 18 35 1 0 0 0 | |
| 35828 19 36 1 0 0 0 | |
| 35829 19 37 1 0 0 0 | |
| 35830 20 38 1 0 0 0 | |
| 35831 20 39 1 0 0 0 | |
| 35832 M END | |
| 35833 > <Name> | |
| 35834 19-9 | |
| 35835 | |
| 35836 > <Family> | |
| 35837 H.1 | |
| 35838 | |
| 35839 > <PC_uM> | |
| 35840 6.800000 | |
| 35841 | |
| 35842 > <TG_uM> | |
| 35843 0.110000 | |
| 35844 | |
| 35845 > <RL_uM> | |
| 35846 0.150000 | |
| 35847 | |
| 35848 > <set> | |
| 35849 2 | |
| 35850 | |
| 35851 $$$$ | |
| 35852 19-10 | |
| 35853 Cerius2 12180216033D 1 1.00000 | |
| 35854 Structure written by MMmdl. | |
| 35855 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 35856 -1.7398 1.7478 4.4426 N 0 0 0 0 0 0 | |
| 35857 -1.5059 0.7838 5.3332 C 0 0 0 0 0 0 | |
| 35858 -0.5049 -0.0922 5.2467 N 0 0 0 0 0 0 | |
| 35859 0.3170 0.0083 4.1789 C 0 0 0 0 0 0 | |
| 35860 0.1412 0.9637 3.1898 C 0 0 0 0 0 0 | |
| 35861 -0.9058 1.8470 3.3956 C 0 0 0 0 0 0 | |
| 35862 1.4066 -1.0289 4.0905 C 0 0 0 0 0 0 | |
| 35863 2.4985 -0.6817 3.0804 C 0 0 0 0 0 0 | |
| 35864 1.9155 -0.1890 1.7474 C 0 0 0 0 0 0 | |
| 35865 1.0739 1.0730 2.0127 C 0 0 0 0 0 0 | |
| 35866 1.1240 -1.3061 1.0266 C 0 0 0 0 0 0 | |
| 35867 0.8723 -0.9864 -0.3925 N 0 0 0 0 0 0 | |
| 35868 1.8334 -1.1437 -1.3856 C 0 0 0 0 0 0 | |
| 35869 1.5759 -0.8063 -2.7273 C 0 0 0 0 0 0 | |
| 35870 2.5347 -0.9592 -3.7401 C 0 0 0 0 0 0 | |
| 35871 3.7955 -1.4616 -3.4401 C 0 0 0 0 0 0 | |
| 35872 4.0894 -1.8080 -2.1232 C 0 0 0 0 0 0 | |
| 35873 3.1189 -1.6495 -1.1192 C 0 0 0 0 0 0 | |
| 35874 -1.2015 2.8478 2.4928 N 0 0 0 0 0 0 | |
| 35875 -2.3430 0.6843 6.4011 N 0 0 0 0 0 0 | |
| 35876 5.6330 -2.4397 -1.6594 Cl 0 0 0 0 0 0 | |
| 35877 4.9346 -1.6303 -4.7273 Cl 0 0 0 0 0 0 | |
| 35878 -0.4759 -0.5114 -0.7282 C 0 0 0 0 0 0 | |
| 35879 0.9435 -1.9857 3.8210 H 0 0 0 0 0 0 | |
| 35880 1.8625 -1.1609 5.0788 H 0 0 0 0 0 0 | |
| 35881 3.1446 -1.5528 2.9198 H 0 0 0 0 0 0 | |
| 35882 3.1380 0.1065 3.4996 H 0 0 0 0 0 0 | |
| 35883 2.7560 0.1102 1.1092 H 0 0 0 0 0 0 | |
| 35884 1.7588 1.9060 2.2220 H 0 0 0 0 0 0 | |
| 35885 0.5197 1.3424 1.1081 H 0 0 0 0 0 0 | |
| 35886 0.1700 -1.4819 1.5390 H 0 0 0 0 0 0 | |
| 35887 1.6501 -2.2658 1.1015 H 0 0 0 0 0 0 | |
| 35888 0.6100 -0.4076 -3.0324 H 0 0 0 0 0 0 | |
| 35889 2.2773 -0.6806 -4.7598 H 0 0 0 0 0 0 | |
| 35890 3.4024 -1.9354 -0.1098 H 0 0 0 0 0 0 | |
| 35891 -0.4372 3.3378 2.0403 H 0 0 0 0 0 0 | |
| 35892 -1.9924 3.4350 2.7402 H 0 0 0 0 0 0 | |
| 35893 -2.1891 -0.0355 7.0912 H 0 0 0 0 0 0 | |
| 35894 -3.1111 1.3319 6.4953 H 0 0 0 0 0 0 | |
| 35895 -0.9687 -1.2026 -1.4207 H 0 0 0 0 0 0 | |
| 35896 -0.4371 0.4891 -1.1729 H 0 0 0 0 0 0 | |
| 35897 -1.1150 -0.4377 0.1587 H 0 0 0 0 0 0 | |
| 35898 1 2 2 0 0 0 | |
| 35899 1 6 1 0 0 0 | |
| 35900 2 3 1 0 0 0 | |
| 35901 2 20 1 0 0 0 | |
| 35902 3 4 2 0 0 0 | |
| 35903 4 5 1 0 0 0 | |
| 35904 4 7 1 0 0 0 | |
| 35905 5 6 2 0 0 0 | |
| 35906 5 10 1 0 0 0 | |
| 35907 6 19 1 0 0 0 | |
| 35908 7 8 1 0 0 0 | |
| 35909 7 24 1 0 0 0 | |
| 35910 7 25 1 0 0 0 | |
| 35911 8 9 1 0 0 0 | |
| 35912 8 26 1 0 0 0 | |
| 35913 8 27 1 0 0 0 | |
| 35914 9 10 1 0 0 0 | |
| 35915 9 11 1 0 0 0 | |
| 35916 9 28 1 0 0 0 | |
| 35917 10 29 1 0 0 0 | |
| 35918 10 30 1 0 0 0 | |
| 35919 11 12 1 0 0 0 | |
| 35920 11 31 1 0 0 0 | |
| 35921 11 32 1 0 0 0 | |
| 35922 12 13 1 0 0 0 | |
| 35923 12 23 1 0 0 0 | |
| 35924 13 14 2 0 0 0 | |
| 35925 13 18 1 0 0 0 | |
| 35926 14 15 1 0 0 0 | |
| 35927 14 33 1 0 0 0 | |
| 35928 15 16 2 0 0 0 | |
| 35929 15 34 1 0 0 0 | |
| 35930 16 17 1 0 0 0 | |
| 35931 16 22 1 0 0 0 | |
| 35932 17 18 2 0 0 0 | |
| 35933 17 21 1 0 0 0 | |
| 35934 18 35 1 0 0 0 | |
| 35935 19 36 1 0 0 0 | |
| 35936 19 37 1 0 0 0 | |
| 35937 20 38 1 0 0 0 | |
| 35938 20 39 1 0 0 0 | |
| 35939 23 40 1 0 0 0 | |
| 35940 23 41 1 0 0 0 | |
| 35941 23 42 1 0 0 0 | |
| 35942 M END | |
| 35943 > <Name> | |
| 35944 19-10 | |
| 35945 | |
| 35946 > <Family> | |
| 35947 H.1 | |
| 35948 | |
| 35949 > <PC_uM> | |
| 35950 0.246000 | |
| 35951 | |
| 35952 > <TG_uM> | |
| 35953 0.021000 | |
| 35954 | |
| 35955 > <RL_uM> | |
| 35956 0.034000 | |
| 35957 | |
| 35958 > <set> | |
| 35959 0 | |
| 35960 | |
| 35961 $$$$ | |
| 35962 19-11 | |
| 35963 Cerius2 12180216033D 1 1.00000 | |
| 35964 Structure written by MMmdl. | |
| 35965 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 35966 -2.2434 0.8447 2.8915 N 0 0 0 0 0 0 | |
| 35967 -2.2317 -0.4485 3.2149 C 0 0 0 0 0 0 | |
| 35968 -1.1300 -1.1939 3.2919 N 0 0 0 0 0 0 | |
| 35969 0.0486 -0.5920 3.0123 C 0 0 0 0 0 0 | |
| 35970 0.1373 0.7431 2.6529 C 0 0 0 0 0 0 | |
| 35971 -1.0643 1.4339 2.6367 C 0 0 0 0 0 0 | |
| 35972 1.2634 -1.4789 3.0623 C 0 0 0 0 0 0 | |
| 35973 2.5750 -0.7077 3.1620 C 0 0 0 0 0 0 | |
| 35974 2.6586 0.4749 2.1897 C 0 0 0 0 0 0 | |
| 35975 1.4537 1.4153 2.3655 C 0 0 0 0 0 0 | |
| 35976 2.9278 0.0729 0.7248 C 0 0 0 0 0 0 | |
| 35977 1.8023 -0.6129 0.0994 N 0 0 0 0 0 0 | |
| 35978 2.0310 -1.3057 -1.0963 C 0 0 0 0 0 0 | |
| 35979 1.4812 -0.7768 -2.2768 C 0 0 0 0 0 0 | |
| 35980 1.7198 -1.3782 -3.5144 C 0 0 0 0 0 0 | |
| 35981 2.5147 -2.5159 -3.6054 C 0 0 0 0 0 0 | |
| 35982 3.0714 -3.0585 -2.4478 C 0 0 0 0 0 0 | |
| 35983 2.8354 -2.4600 -1.2034 C 0 0 0 0 0 0 | |
| 35984 -1.1312 2.7677 2.2876 N 0 0 0 0 0 0 | |
| 35985 -3.4221 -1.0489 3.4871 N 0 0 0 0 0 0 | |
| 35986 1.0312 -0.7021 -4.9405 Cl 0 0 0 0 0 0 | |
| 35987 3.5027 -3.2490 0.1871 Cl 0 0 0 0 0 0 | |
| 35988 1.2613 -2.1190 2.1743 H 0 0 0 0 0 0 | |
| 35989 1.1830 -2.1481 3.9277 H 0 0 0 0 0 0 | |
| 35990 3.4202 -1.3901 3.0151 H 0 0 0 0 0 0 | |
| 35991 2.6710 -0.3167 4.1844 H 0 0 0 0 0 0 | |
| 35992 3.5479 1.0539 2.4800 H 0 0 0 0 0 0 | |
| 35993 1.6642 2.0737 3.2195 H 0 0 0 0 0 0 | |
| 35994 1.3646 2.0589 1.4817 H 0 0 0 0 0 0 | |
| 35995 3.8403 -0.5319 0.6956 H 0 0 0 0 0 0 | |
| 35996 3.1437 0.9788 0.1436 H 0 0 0 0 0 0 | |
| 35997 0.9276 -0.0882 0.1186 H 0 0 0 0 0 0 | |
| 35998 0.8691 0.1215 -2.2304 H 0 0 0 0 0 0 | |
| 35999 2.7031 -2.9881 -4.5664 H 0 0 0 0 0 0 | |
| 36000 3.6829 -3.9553 -2.5217 H 0 0 0 0 0 0 | |
| 36001 -0.3896 3.3903 2.5901 H 0 0 0 0 0 0 | |
| 36002 -2.0615 3.1749 2.3057 H 0 0 0 0 0 0 | |
| 36003 -3.4427 -2.0274 3.7328 H 0 0 0 0 0 0 | |
| 36004 -4.2755 -0.5129 3.4364 H 0 0 0 0 0 0 | |
| 36005 1 2 2 0 0 0 | |
| 36006 1 6 1 0 0 0 | |
| 36007 2 3 1 0 0 0 | |
| 36008 2 20 1 0 0 0 | |
| 36009 3 4 2 0 0 0 | |
| 36010 4 5 1 0 0 0 | |
| 36011 4 7 1 0 0 0 | |
| 36012 5 6 2 0 0 0 | |
| 36013 5 10 1 0 0 0 | |
| 36014 6 19 1 0 0 0 | |
| 36015 7 8 1 0 0 0 | |
| 36016 7 23 1 0 0 0 | |
| 36017 7 24 1 0 0 0 | |
| 36018 8 9 1 0 0 0 | |
| 36019 8 25 1 0 0 0 | |
| 36020 8 26 1 0 0 0 | |
| 36021 9 10 1 0 0 0 | |
| 36022 9 11 1 0 0 0 | |
| 36023 9 27 1 0 0 0 | |
| 36024 10 28 1 0 0 0 | |
| 36025 10 29 1 0 0 0 | |
| 36026 11 12 1 0 0 0 | |
| 36027 11 30 1 0 0 0 | |
| 36028 11 31 1 0 0 0 | |
| 36029 12 13 1 0 0 0 | |
| 36030 12 32 1 0 0 0 | |
| 36031 13 14 2 0 0 0 | |
| 36032 13 18 1 0 0 0 | |
| 36033 14 15 1 0 0 0 | |
| 36034 14 33 1 0 0 0 | |
| 36035 15 16 2 0 0 0 | |
| 36036 15 21 1 0 0 0 | |
| 36037 16 17 1 0 0 0 | |
| 36038 16 34 1 0 0 0 | |
| 36039 17 18 2 0 0 0 | |
| 36040 17 35 1 0 0 0 | |
| 36041 18 22 1 0 0 0 | |
| 36042 19 36 1 0 0 0 | |
| 36043 19 37 1 0 0 0 | |
| 36044 20 38 1 0 0 0 | |
| 36045 20 39 1 0 0 0 | |
| 36046 M END | |
| 36047 > <Name> | |
| 36048 19-11 | |
| 36049 | |
| 36050 > <Family> | |
| 36051 H.1 | |
| 36052 | |
| 36053 > <PC_uM> | |
| 36054 0.410000 | |
| 36055 | |
| 36056 > <TG_uM> | |
| 36057 0.097000 | |
| 36058 | |
| 36059 > <RL_uM> | |
| 36060 0.240000 | |
| 36061 | |
| 36062 > <set> | |
| 36063 0 | |
| 36064 | |
| 36065 $$$$ | |
| 36066 19-12 | |
| 36067 Cerius2 12180216033D 1 1.00000 | |
| 36068 Structure written by MMmdl. | |
| 36069 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 36070 -2.2464 0.8377 2.8801 N 0 0 0 0 0 0 | |
| 36071 -2.2345 -0.4529 3.2138 C 0 0 0 0 0 0 | |
| 36072 -1.1322 -1.1959 3.3033 N 0 0 0 0 0 0 | |
| 36073 0.0470 -0.5948 3.0243 C 0 0 0 0 0 0 | |
| 36074 0.1355 0.7372 2.6536 C 0 0 0 0 0 0 | |
| 36075 -1.0669 1.4263 2.6263 C 0 0 0 0 0 0 | |
| 36076 1.2630 -1.4790 3.0909 C 0 0 0 0 0 0 | |
| 36077 2.5735 -0.7050 3.1868 C 0 0 0 0 0 0 | |
| 36078 2.6587 0.4678 2.2030 C 0 0 0 0 0 0 | |
| 36079 1.4523 1.4086 2.3662 C 0 0 0 0 0 0 | |
| 36080 2.9282 0.0493 0.7430 C 0 0 0 0 0 0 | |
| 36081 1.8020 -0.6475 0.1319 N 0 0 0 0 0 0 | |
| 36082 2.0280 -1.3042 -1.0940 C 0 0 0 0 0 0 | |
| 36083 1.4823 -0.7728 -2.2848 C 0 0 0 0 0 0 | |
| 36084 1.7323 -1.3542 -3.5323 C 0 0 0 0 0 0 | |
| 36085 2.5394 -2.4839 -3.6232 C 0 0 0 0 0 0 | |
| 36086 3.0881 -3.0342 -2.4671 C 0 0 0 0 0 0 | |
| 36087 2.8375 -2.4531 -1.2163 C 0 0 0 0 0 0 | |
| 36088 -1.1337 2.7580 2.2690 N 0 0 0 0 0 0 | |
| 36089 -3.4254 -1.0528 3.4851 N 0 0 0 0 0 0 | |
| 36090 3.4991 -3.2630 0.1672 Cl 0 0 0 0 0 0 | |
| 36091 0.4759 0.6393 -2.2400 Cl 0 0 0 0 0 0 | |
| 36092 1.2662 -2.1312 2.2116 H 0 0 0 0 0 0 | |
| 36093 1.1796 -2.1370 3.9646 H 0 0 0 0 0 0 | |
| 36094 3.4197 -1.3882 3.0490 H 0 0 0 0 0 0 | |
| 36095 2.6661 -0.3038 4.2055 H 0 0 0 0 0 0 | |
| 36096 3.5472 1.0504 2.4881 H 0 0 0 0 0 0 | |
| 36097 1.6587 2.0741 3.2157 H 0 0 0 0 0 0 | |
| 36098 1.3661 2.0448 1.4768 H 0 0 0 0 0 0 | |
| 36099 3.8410 -0.5551 0.7202 H 0 0 0 0 0 0 | |
| 36100 3.1413 0.9490 0.1512 H 0 0 0 0 0 0 | |
| 36101 0.9350 -0.1071 0.1277 H 0 0 0 0 0 0 | |
| 36102 1.3027 -0.9285 -4.4365 H 0 0 0 0 0 0 | |
| 36103 2.7358 -2.9395 -4.5918 H 0 0 0 0 0 0 | |
| 36104 3.7064 -3.9264 -2.5456 H 0 0 0 0 0 0 | |
| 36105 -0.3941 3.3832 2.5703 H 0 0 0 0 0 0 | |
| 36106 -2.0644 3.1640 2.2795 H 0 0 0 0 0 0 | |
| 36107 -3.4457 -2.0290 3.7393 H 0 0 0 0 0 0 | |
| 36108 -4.2793 -0.5184 3.4256 H 0 0 0 0 0 0 | |
| 36109 1 2 2 0 0 0 | |
| 36110 1 6 1 0 0 0 | |
| 36111 2 3 1 0 0 0 | |
| 36112 2 20 1 0 0 0 | |
| 36113 3 4 2 0 0 0 | |
| 36114 4 5 1 0 0 0 | |
| 36115 4 7 1 0 0 0 | |
| 36116 5 6 2 0 0 0 | |
| 36117 5 10 1 0 0 0 | |
| 36118 6 19 1 0 0 0 | |
| 36119 7 8 1 0 0 0 | |
| 36120 7 23 1 0 0 0 | |
| 36121 7 24 1 0 0 0 | |
| 36122 8 9 1 0 0 0 | |
| 36123 8 25 1 0 0 0 | |
| 36124 8 26 1 0 0 0 | |
| 36125 9 10 1 0 0 0 | |
| 36126 9 11 1 0 0 0 | |
| 36127 9 27 1 0 0 0 | |
| 36128 10 28 1 0 0 0 | |
| 36129 10 29 1 0 0 0 | |
| 36130 11 12 1 0 0 0 | |
| 36131 11 30 1 0 0 0 | |
| 36132 11 31 1 0 0 0 | |
| 36133 12 13 1 0 0 0 | |
| 36134 12 32 1 0 0 0 | |
| 36135 13 14 2 0 0 0 | |
| 36136 13 18 1 0 0 0 | |
| 36137 14 15 1 0 0 0 | |
| 36138 14 22 1 0 0 0 | |
| 36139 15 16 2 0 0 0 | |
| 36140 15 33 1 0 0 0 | |
| 36141 16 17 1 0 0 0 | |
| 36142 16 34 1 0 0 0 | |
| 36143 17 18 2 0 0 0 | |
| 36144 17 35 1 0 0 0 | |
| 36145 18 21 1 0 0 0 | |
| 36146 19 36 1 0 0 0 | |
| 36147 19 37 1 0 0 0 | |
| 36148 20 38 1 0 0 0 | |
| 36149 20 39 1 0 0 0 | |
| 36150 M END | |
| 36151 > <Name> | |
| 36152 19-12 | |
| 36153 | |
| 36154 > <Family> | |
| 36155 H.1 | |
| 36156 | |
| 36157 > <PC_uM> | |
| 36158 0.502000 | |
| 36159 | |
| 36160 > <TG_uM> | |
| 36161 0.009900 | |
| 36162 | |
| 36163 > <RL_uM> | |
| 36164 0.109000 | |
| 36165 | |
| 36166 > <set> | |
| 36167 1 | |
| 36168 | |
| 36169 $$$$ | |
| 36170 19-13 | |
| 36171 Cerius2 12180216033D 1 1.00000 | |
| 36172 Structure written by MMmdl. | |
| 36173 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 36174 -2.1017 1.1204 2.9341 N 0 0 0 0 0 0 | |
| 36175 -2.2497 -0.1723 3.2239 C 0 0 0 0 0 0 | |
| 36176 -1.2400 -1.0286 3.3755 N 0 0 0 0 0 0 | |
| 36177 0.0131 -0.5461 3.2174 C 0 0 0 0 0 0 | |
| 36178 0.2681 0.7782 2.8989 C 0 0 0 0 0 0 | |
| 36179 -0.8515 1.5893 2.7963 C 0 0 0 0 0 0 | |
| 36180 1.1232 -1.5540 3.3468 C 0 0 0 0 0 0 | |
| 36181 2.4833 -0.9180 3.6059 C 0 0 0 0 0 0 | |
| 36182 2.7852 0.2618 2.6731 C 0 0 0 0 0 0 | |
| 36183 1.6657 1.3157 2.7335 C 0 0 0 0 0 0 | |
| 36184 3.1897 -0.1509 1.2412 C 0 0 0 0 0 0 | |
| 36185 2.0931 -0.6682 0.4401 N 0 0 0 0 0 0 | |
| 36186 2.2505 -1.2451 -0.8067 C 0 0 0 0 0 0 | |
| 36187 1.1099 -1.6985 -1.4867 C 0 0 0 0 0 0 | |
| 36188 1.2027 -2.3236 -2.7356 C 0 0 0 0 0 0 | |
| 36189 2.4498 -2.5141 -3.3187 C 0 0 0 0 0 0 | |
| 36190 3.5978 -2.0879 -2.6596 C 0 0 0 0 0 0 | |
| 36191 3.4949 -1.4636 -1.4095 C 0 0 0 0 0 0 | |
| 36192 -0.7524 2.9278 2.4740 N 0 0 0 0 0 0 | |
| 36193 -3.5140 -0.6519 3.3757 N 0 0 0 0 0 0 | |
| 36194 2.5739 -3.2824 -4.8531 Cl 0 0 0 0 0 0 | |
| 36195 1.1533 -2.1593 2.4343 H 0 0 0 0 0 0 | |
| 36196 0.8917 -2.2403 4.1706 H 0 0 0 0 0 0 | |
| 36197 3.2690 -1.6793 3.5334 H 0 0 0 0 0 0 | |
| 36198 2.5055 -0.5510 4.6413 H 0 0 0 0 0 0 | |
| 36199 3.6873 0.7461 3.0761 H 0 0 0 0 0 0 | |
| 36200 1.8599 1.9592 3.6026 H 0 0 0 0 0 0 | |
| 36201 1.7209 1.9555 1.8443 H 0 0 0 0 0 0 | |
| 36202 3.9838 -0.9034 1.3212 H 0 0 0 0 0 0 | |
| 36203 3.6170 0.7218 0.7316 H 0 0 0 0 0 0 | |
| 36204 1.1495 -0.3842 0.6911 H 0 0 0 0 0 0 | |
| 36205 0.1232 -1.5681 -1.0439 H 0 0 0 0 0 0 | |
| 36206 0.2974 -2.6576 -3.2365 H 0 0 0 0 0 0 | |
| 36207 4.5794 -2.2362 -3.1037 H 0 0 0 0 0 0 | |
| 36208 4.4157 -1.1469 -0.9251 H 0 0 0 0 0 0 | |
| 36209 0.0195 3.4664 2.8523 H 0 0 0 0 0 0 | |
| 36210 -1.6345 3.4284 2.4220 H 0 0 0 0 0 0 | |
| 36211 -3.6550 -1.6269 3.5939 H 0 0 0 0 0 0 | |
| 36212 -4.3011 -0.0301 3.2659 H 0 0 0 0 0 0 | |
| 36213 1 2 2 0 0 0 | |
| 36214 1 6 1 0 0 0 | |
| 36215 2 3 1 0 0 0 | |
| 36216 2 20 1 0 0 0 | |
| 36217 3 4 2 0 0 0 | |
| 36218 4 5 1 0 0 0 | |
| 36219 4 7 1 0 0 0 | |
| 36220 5 6 2 0 0 0 | |
| 36221 5 10 1 0 0 0 | |
| 36222 6 19 1 0 0 0 | |
| 36223 7 8 1 0 0 0 | |
| 36224 7 22 1 0 0 0 | |
| 36225 7 23 1 0 0 0 | |
| 36226 8 9 1 0 0 0 | |
| 36227 8 24 1 0 0 0 | |
| 36228 8 25 1 0 0 0 | |
| 36229 9 10 1 0 0 0 | |
| 36230 9 11 1 0 0 0 | |
| 36231 9 26 1 0 0 0 | |
| 36232 10 27 1 0 0 0 | |
| 36233 10 28 1 0 0 0 | |
| 36234 11 12 1 0 0 0 | |
| 36235 11 29 1 0 0 0 | |
| 36236 11 30 1 0 0 0 | |
| 36237 12 13 1 0 0 0 | |
| 36238 12 31 1 0 0 0 | |
| 36239 13 14 2 0 0 0 | |
| 36240 13 18 1 0 0 0 | |
| 36241 14 15 1 0 0 0 | |
| 36242 14 32 1 0 0 0 | |
| 36243 15 16 2 0 0 0 | |
| 36244 15 33 1 0 0 0 | |
| 36245 16 17 1 0 0 0 | |
| 36246 16 21 1 0 0 0 | |
| 36247 17 18 2 0 0 0 | |
| 36248 17 34 1 0 0 0 | |
| 36249 18 35 1 0 0 0 | |
| 36250 19 36 1 0 0 0 | |
| 36251 19 37 1 0 0 0 | |
| 36252 20 38 1 0 0 0 | |
| 36253 20 39 1 0 0 0 | |
| 36254 M END | |
| 36255 > <Name> | |
| 36256 19-13 | |
| 36257 | |
| 36258 > <Family> | |
| 36259 H.1 | |
| 36260 | |
| 36261 > <PC_uM> | |
| 36262 0.940000 | |
| 36263 | |
| 36264 > <TG_uM> | |
| 36265 0.078000 | |
| 36266 | |
| 36267 > <RL_uM> | |
| 36268 0.128000 | |
| 36269 | |
| 36270 > <set> | |
| 36271 0 | |
| 36272 | |
| 36273 $$$$ | |
| 36274 19-14 | |
| 36275 Cerius2 12180216033D 1 1.00000 | |
| 36276 Structure written by MMmdl. | |
| 36277 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 36278 -1.7698 1.5212 4.4297 N 0 0 0 0 0 0 | |
| 36279 -1.5277 0.5635 5.3253 C 0 0 0 0 0 0 | |
| 36280 -0.5147 -0.2993 5.2478 N 0 0 0 0 0 0 | |
| 36281 0.3115 -0.1921 4.1839 C 0 0 0 0 0 0 | |
| 36282 0.1288 0.7572 3.1903 C 0 0 0 0 0 0 | |
| 36283 -0.9310 1.6275 3.3873 C 0 0 0 0 0 0 | |
| 36284 1.4142 -1.2162 4.1047 C 0 0 0 0 0 0 | |
| 36285 2.5061 -0.8607 3.0977 C 0 0 0 0 0 0 | |
| 36286 1.9231 -0.3796 1.7602 C 0 0 0 0 0 0 | |
| 36287 1.0675 0.8746 2.0185 C 0 0 0 0 0 0 | |
| 36288 1.1462 -1.5078 1.0407 C 0 0 0 0 0 0 | |
| 36289 0.8891 -1.1937 -0.3785 N 0 0 0 0 0 0 | |
| 36290 1.8500 -1.3462 -1.3719 C 0 0 0 0 0 0 | |
| 36291 1.5887 -1.0177 -2.7164 C 0 0 0 0 0 0 | |
| 36292 2.5491 -1.1674 -3.7287 C 0 0 0 0 0 0 | |
| 36293 3.8094 -1.6556 -3.4185 C 0 0 0 0 0 0 | |
| 36294 4.1104 -1.9928 -2.1073 C 0 0 0 0 0 0 | |
| 36295 3.1408 -1.8386 -1.1042 C 0 0 0 0 0 0 | |
| 36296 -1.2343 2.6216 2.4793 N 0 0 0 0 0 0 | |
| 36297 -2.3692 0.4566 6.3889 N 0 0 0 0 0 0 | |
| 36298 4.9924 -1.8416 -4.6525 Cl 0 0 0 0 0 0 | |
| 36299 -0.4635 -0.7333 -0.7148 C 0 0 0 0 0 0 | |
| 36300 0.9636 -2.1795 3.8370 H 0 0 0 0 0 0 | |
| 36301 1.8674 -1.3388 5.0956 H 0 0 0 0 0 0 | |
| 36302 3.1623 -1.7254 2.9433 H 0 0 0 0 0 0 | |
| 36303 3.1355 -0.0637 3.5161 H 0 0 0 0 0 0 | |
| 36304 2.7628 -0.0740 1.1237 H 0 0 0 0 0 0 | |
| 36305 1.7428 1.7146 2.2310 H 0 0 0 0 0 0 | |
| 36306 0.5167 1.1377 1.1099 H 0 0 0 0 0 0 | |
| 36307 0.1948 -1.6958 1.5531 H 0 0 0 0 0 0 | |
| 36308 1.6855 -2.4597 1.1171 H 0 0 0 0 0 0 | |
| 36309 0.6192 -0.6294 -3.0226 H 0 0 0 0 0 0 | |
| 36310 2.2939 -0.8975 -4.7509 H 0 0 0 0 0 0 | |
| 36311 5.0934 -2.3772 -1.8449 H 0 0 0 0 0 0 | |
| 36312 3.4407 -2.1201 -0.0974 H 0 0 0 0 0 0 | |
| 36313 -0.4736 3.1199 2.0295 H 0 0 0 0 0 0 | |
| 36314 -2.0340 3.1995 2.7205 H 0 0 0 0 0 0 | |
| 36315 -2.2101 -0.2601 7.0812 H 0 0 0 0 0 0 | |
| 36316 -3.1475 1.0928 6.4768 H 0 0 0 0 0 0 | |
| 36317 -0.9498 -1.4320 -1.4042 H 0 0 0 0 0 0 | |
| 36318 -0.4350 0.2657 -1.1634 H 0 0 0 0 0 0 | |
| 36319 -1.1022 -0.6625 0.1724 H 0 0 0 0 0 0 | |
| 36320 1 2 2 0 0 0 | |
| 36321 1 6 1 0 0 0 | |
| 36322 2 3 1 0 0 0 | |
| 36323 2 20 1 0 0 0 | |
| 36324 3 4 2 0 0 0 | |
| 36325 4 5 1 0 0 0 | |
| 36326 4 7 1 0 0 0 | |
| 36327 5 6 2 0 0 0 | |
| 36328 5 10 1 0 0 0 | |
| 36329 6 19 1 0 0 0 | |
| 36330 7 8 1 0 0 0 | |
| 36331 7 23 1 0 0 0 | |
| 36332 7 24 1 0 0 0 | |
| 36333 8 9 1 0 0 0 | |
| 36334 8 25 1 0 0 0 | |
| 36335 8 26 1 0 0 0 | |
| 36336 9 10 1 0 0 0 | |
| 36337 9 11 1 0 0 0 | |
| 36338 9 27 1 0 0 0 | |
| 36339 10 28 1 0 0 0 | |
| 36340 10 29 1 0 0 0 | |
| 36341 11 12 1 0 0 0 | |
| 36342 11 30 1 0 0 0 | |
| 36343 11 31 1 0 0 0 | |
| 36344 12 13 1 0 0 0 | |
| 36345 12 22 1 0 0 0 | |
| 36346 13 14 2 0 0 0 | |
| 36347 13 18 1 0 0 0 | |
| 36348 14 15 1 0 0 0 | |
| 36349 14 32 1 0 0 0 | |
| 36350 15 16 2 0 0 0 | |
| 36351 15 33 1 0 0 0 | |
| 36352 16 17 1 0 0 0 | |
| 36353 16 21 1 0 0 0 | |
| 36354 17 18 2 0 0 0 | |
| 36355 17 34 1 0 0 0 | |
| 36356 18 35 1 0 0 0 | |
| 36357 19 36 1 0 0 0 | |
| 36358 19 37 1 0 0 0 | |
| 36359 20 38 1 0 0 0 | |
| 36360 20 39 1 0 0 0 | |
| 36361 22 40 1 0 0 0 | |
| 36362 22 41 1 0 0 0 | |
| 36363 22 42 1 0 0 0 | |
| 36364 M END | |
| 36365 > <Name> | |
| 36366 19-14 | |
| 36367 | |
| 36368 > <Family> | |
| 36369 H.1 | |
| 36370 | |
| 36371 > <PC_uM> | |
| 36372 0.171000 | |
| 36373 | |
| 36374 > <TG_uM> | |
| 36375 0.022000 | |
| 36376 | |
| 36377 > <RL_uM> | |
| 36378 0.067000 | |
| 36379 | |
| 36380 > <set> | |
| 36381 0 | |
| 36382 | |
| 36383 $$$$ | |
| 36384 19-15 | |
| 36385 Cerius2 12180216033D 1 1.00000 | |
| 36386 Structure written by MMmdl. | |
| 36387 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 36388 -2.3897 1.3915 2.6341 N 0 0 0 0 0 0 | |
| 36389 -2.5490 0.1014 2.9293 C 0 0 0 0 0 0 | |
| 36390 -1.5466 -0.7623 3.0876 N 0 0 0 0 0 0 | |
| 36391 -0.2893 -0.2907 2.9309 C 0 0 0 0 0 0 | |
| 36392 -0.0226 1.0301 2.6070 C 0 0 0 0 0 0 | |
| 36393 -1.1353 1.8497 2.4977 C 0 0 0 0 0 0 | |
| 36394 0.8124 -1.3068 3.0689 C 0 0 0 0 0 0 | |
| 36395 2.1763 -0.6800 3.3305 C 0 0 0 0 0 0 | |
| 36396 2.4911 0.4923 2.3927 C 0 0 0 0 0 0 | |
| 36397 1.3798 1.5554 2.4430 C 0 0 0 0 0 0 | |
| 36398 2.8977 0.0683 0.9647 C 0 0 0 0 0 0 | |
| 36399 1.7998 -0.4440 0.1622 N 0 0 0 0 0 0 | |
| 36400 1.9563 -1.0343 -1.0798 C 0 0 0 0 0 0 | |
| 36401 0.8125 -1.4814 -1.7592 C 0 0 0 0 0 0 | |
| 36402 0.9002 -2.1186 -3.0012 C 0 0 0 0 0 0 | |
| 36403 2.1444 -2.3319 -3.5855 C 0 0 0 0 0 0 | |
| 36404 3.2895 -1.9087 -2.9182 C 0 0 0 0 0 0 | |
| 36405 3.2000 -1.2717 -1.6758 C 0 0 0 0 0 0 | |
| 36406 -1.0243 3.1859 2.1700 N 0 0 0 0 0 0 | |
| 36407 -3.8174 -0.3674 3.0799 N 0 0 0 0 0 0 | |
| 36408 4.9881 -2.2019 -3.6998 Br 0 0 0 0 0 0 | |
| 36409 0.8411 -1.9163 2.1592 H 0 0 0 0 0 0 | |
| 36410 0.5724 -1.9875 3.8948 H 0 0 0 0 0 0 | |
| 36411 2.9563 -1.4477 3.2654 H 0 0 0 0 0 0 | |
| 36412 2.1970 -0.3076 4.3640 H 0 0 0 0 0 0 | |
| 36413 3.3955 0.9717 2.7965 H 0 0 0 0 0 0 | |
| 36414 1.5763 2.2026 3.3089 H 0 0 0 0 0 0 | |
| 36415 1.4429 2.1894 1.5501 H 0 0 0 0 0 0 | |
| 36416 3.6848 -0.6907 1.0523 H 0 0 0 0 0 0 | |
| 36417 3.3347 0.9341 0.4516 H 0 0 0 0 0 0 | |
| 36418 0.8579 -0.1473 0.4055 H 0 0 0 0 0 0 | |
| 36419 -0.1739 -1.3355 -1.3197 H 0 0 0 0 0 0 | |
| 36420 -0.0049 -2.4497 -3.5067 H 0 0 0 0 0 0 | |
| 36421 2.2081 -2.8284 -4.5509 H 0 0 0 0 0 0 | |
| 36422 4.1161 -0.9570 -1.1836 H 0 0 0 0 0 0 | |
| 36423 -0.2492 3.7199 2.5483 H 0 0 0 0 0 0 | |
| 36424 -1.9022 3.6936 2.1134 H 0 0 0 0 0 0 | |
| 36425 -3.9667 -1.3402 3.3024 H 0 0 0 0 0 0 | |
| 36426 -4.5993 0.2603 2.9660 H 0 0 0 0 0 0 | |
| 36427 1 2 2 0 0 0 | |
| 36428 1 6 1 0 0 0 | |
| 36429 2 3 1 0 0 0 | |
| 36430 2 20 1 0 0 0 | |
| 36431 3 4 2 0 0 0 | |
| 36432 4 5 1 0 0 0 | |
| 36433 4 7 1 0 0 0 | |
| 36434 5 6 2 0 0 0 | |
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| 36436 6 19 1 0 0 0 | |
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| 36446 10 27 1 0 0 0 | |
| 36447 10 28 1 0 0 0 | |
| 36448 11 12 1 0 0 0 | |
| 36449 11 29 1 0 0 0 | |
| 36450 11 30 1 0 0 0 | |
| 36451 12 13 1 0 0 0 | |
| 36452 12 31 1 0 0 0 | |
| 36453 13 14 2 0 0 0 | |
| 36454 13 18 1 0 0 0 | |
| 36455 14 15 1 0 0 0 | |
| 36456 14 32 1 0 0 0 | |
| 36457 15 16 2 0 0 0 | |
| 36458 15 33 1 0 0 0 | |
| 36459 16 17 1 0 0 0 | |
| 36460 16 34 1 0 0 0 | |
| 36461 17 18 2 0 0 0 | |
| 36462 17 21 1 0 0 0 | |
| 36463 18 35 1 0 0 0 | |
| 36464 19 36 1 0 0 0 | |
| 36465 19 37 1 0 0 0 | |
| 36466 20 38 1 0 0 0 | |
| 36467 20 39 1 0 0 0 | |
| 36468 M END | |
| 36469 > <Name> | |
| 36470 19-15 | |
| 36471 | |
| 36472 > <Family> | |
| 36473 H.1 | |
| 36474 | |
| 36475 > <PC_uM> | |
| 36476 0.330000 | |
| 36477 | |
| 36478 > <TG_uM> | |
| 36479 0.030000 | |
| 36480 | |
| 36481 > <RL_uM> | |
| 36482 0.227000 | |
| 36483 | |
| 36484 > <set> | |
| 36485 0 | |
| 36486 | |
| 36487 $$$$ | |
| 36488 19-16 | |
| 36489 Cerius2 12180216033D 1 1.00000 | |
| 36490 Structure written by MMmdl. | |
| 36491 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 36492 -2.4158 0.2923 3.6817 N 0 0 0 0 0 0 | |
| 36493 -2.6282 -0.9520 4.1105 C 0 0 0 0 0 0 | |
| 36494 -1.6676 -1.8557 4.3008 N 0 0 0 0 0 0 | |
| 36495 -0.3969 -1.4790 4.0300 C 0 0 0 0 0 0 | |
| 36496 -0.0778 -0.2114 3.5697 C 0 0 0 0 0 0 | |
| 36497 -1.1478 0.6595 3.4379 C 0 0 0 0 0 0 | |
| 36498 0.6501 -2.5475 4.1990 C 0 0 0 0 0 0 | |
| 36499 2.0771 -2.0112 4.2438 C 0 0 0 0 0 0 | |
| 36500 2.3621 -0.9391 3.1851 C 0 0 0 0 0 0 | |
| 36501 1.3411 0.2087 3.2926 C 0 0 0 0 0 0 | |
| 36502 2.5262 -1.4845 1.7452 C 0 0 0 0 0 0 | |
| 36503 1.3092 -2.0460 1.1614 N 0 0 0 0 0 0 | |
| 36504 1.6554 -1.3731 -1.2167 C 0 0 0 0 0 0 | |
| 36505 2.8450 -1.2321 -1.9436 C 0 0 0 0 0 0 | |
| 36506 2.9796 -0.1950 -2.8645 C 0 0 0 0 0 0 | |
| 36507 1.9554 0.7444 -3.0284 C 0 0 0 0 0 0 | |
| 36508 0.7495 0.6103 -2.3241 C 0 0 0 0 0 0 | |
| 36509 0.6066 -0.4550 -1.4282 C 0 0 0 0 0 0 | |
| 36510 -0.9835 1.9493 2.9742 N 0 0 0 0 0 0 | |
| 36511 -3.9098 -1.3268 4.3719 N 0 0 0 0 0 0 | |
| 36512 1.4990 -2.5022 -0.2201 C 0 0 0 0 0 0 | |
| 36513 -0.2119 1.5534 -2.5821 O 0 0 0 0 0 0 | |
| 36514 -1.3743 1.5360 -1.7551 C 0 0 0 0 0 0 | |
| 36515 2.1096 1.7684 -3.9340 O 0 0 0 0 0 0 | |
| 36516 2.7163 2.8950 -3.2912 C 0 0 0 0 0 0 | |
| 36517 4.1613 -0.0754 -3.5497 O 0 0 0 0 0 0 | |
| 36518 4.0734 -0.7787 -4.7943 C 0 0 0 0 0 0 | |
| 36519 0.5433 -3.2704 3.3828 H 0 0 0 0 0 0 | |
| 36520 0.4523 -3.0976 5.1273 H 0 0 0 0 0 0 | |
| 36521 2.7881 -2.8409 4.1544 H 0 0 0 0 0 0 | |
| 36522 2.2485 -1.5661 5.2337 H 0 0 0 0 0 0 | |
| 36523 3.3437 -0.5074 3.4304 H 0 0 0 0 0 0 | |
| 36524 1.6474 0.8580 4.1241 H 0 0 0 0 0 0 | |
| 36525 1.3865 0.8158 2.3801 H 0 0 0 0 0 0 | |
| 36526 3.3082 -2.2540 1.7569 H 0 0 0 0 0 0 | |
| 36527 2.8978 -0.6612 1.1230 H 0 0 0 0 0 0 | |
| 36528 0.5692 -1.3425 1.1669 H 0 0 0 0 0 0 | |
| 36529 3.6657 -1.9317 -1.7969 H 0 0 0 0 0 0 | |
| 36530 -0.3169 -0.5991 -0.8724 H 0 0 0 0 0 0 | |
| 36531 -0.1618 2.4703 3.2610 H 0 0 0 0 0 0 | |
| 36532 -1.8352 2.4989 2.9140 H 0 0 0 0 0 0 | |
| 36533 -4.0997 -2.2637 4.6952 H 0 0 0 0 0 0 | |
| 36534 -4.6611 -0.6671 4.2361 H 0 0 0 0 0 0 | |
| 36535 0.6190 -3.0882 -0.5130 H 0 0 0 0 0 0 | |
| 36536 2.3461 -3.1971 -0.2749 H 0 0 0 0 0 0 | |
| 36537 -1.9931 2.3940 -2.0344 H 0 0 0 0 0 0 | |
| 36538 -1.1106 1.6450 -0.6977 H 0 0 0 0 0 0 | |
| 36539 -1.9634 0.6297 -1.9281 H 0 0 0 0 0 0 | |
| 36540 2.7890 3.6995 -4.0290 H 0 0 0 0 0 0 | |
| 36541 3.7287 2.6569 -2.9478 H 0 0 0 0 0 0 | |
| 36542 2.1051 3.2544 -2.4560 H 0 0 0 0 0 0 | |
| 36543 5.0306 -0.6623 -5.3110 H 0 0 0 0 0 0 | |
| 36544 3.2888 -0.3594 -5.4334 H 0 0 0 0 0 0 | |
| 36545 3.9025 -1.8486 -4.6315 H 0 0 0 0 0 0 | |
| 36546 1 2 2 0 0 0 | |
| 36547 1 6 1 0 0 0 | |
| 36548 2 3 1 0 0 0 | |
| 36549 2 20 1 0 0 0 | |
| 36550 3 4 2 0 0 0 | |
| 36551 4 5 1 0 0 0 | |
| 36552 4 7 1 0 0 0 | |
| 36553 5 6 2 0 0 0 | |
| 36554 5 10 1 0 0 0 | |
| 36555 6 19 1 0 0 0 | |
| 36556 7 8 1 0 0 0 | |
| 36557 7 28 1 0 0 0 | |
| 36558 7 29 1 0 0 0 | |
| 36559 8 9 1 0 0 0 | |
| 36560 8 30 1 0 0 0 | |
| 36561 8 31 1 0 0 0 | |
| 36562 9 10 1 0 0 0 | |
| 36563 9 11 1 0 0 0 | |
| 36564 9 32 1 0 0 0 | |
| 36565 10 33 1 0 0 0 | |
| 36566 10 34 1 0 0 0 | |
| 36567 11 12 1 0 0 0 | |
| 36568 11 35 1 0 0 0 | |
| 36569 11 36 1 0 0 0 | |
| 36570 12 21 1 0 0 0 | |
| 36571 12 37 1 0 0 0 | |
| 36572 13 14 2 0 0 0 | |
| 36573 13 18 1 0 0 0 | |
| 36574 13 21 1 0 0 0 | |
| 36575 14 15 1 0 0 0 | |
| 36576 14 38 1 0 0 0 | |
| 36577 15 16 2 0 0 0 | |
| 36578 15 26 1 0 0 0 | |
| 36579 16 17 1 0 0 0 | |
| 36580 16 24 1 0 0 0 | |
| 36581 17 18 2 0 0 0 | |
| 36582 17 22 1 0 0 0 | |
| 36583 18 39 1 0 0 0 | |
| 36584 19 40 1 0 0 0 | |
| 36585 19 41 1 0 0 0 | |
| 36586 20 42 1 0 0 0 | |
| 36587 20 43 1 0 0 0 | |
| 36588 21 44 1 0 0 0 | |
| 36589 21 45 1 0 0 0 | |
| 36590 22 23 1 0 0 0 | |
| 36591 23 46 1 0 0 0 | |
| 36592 23 47 1 0 0 0 | |
| 36593 23 48 1 0 0 0 | |
| 36594 24 25 1 0 0 0 | |
| 36595 25 49 1 0 0 0 | |
| 36596 25 50 1 0 0 0 | |
| 36597 25 51 1 0 0 0 | |
| 36598 26 27 1 0 0 0 | |
| 36599 27 52 1 0 0 0 | |
| 36600 27 53 1 0 0 0 | |
| 36601 27 54 1 0 0 0 | |
| 36602 M END | |
| 36603 > <Name> | |
| 36604 19-16 | |
| 36605 | |
| 36606 > <Family> | |
| 36607 H.1 | |
| 36608 | |
| 36609 > <PC_uM> | |
| 36610 18.500000 | |
| 36611 | |
| 36612 > <TG_uM> | |
| 36613 N/A | |
| 36614 | |
| 36615 > <RL_uM> | |
| 36616 12.700000 | |
| 36617 | |
| 36618 > <set> | |
| 36619 0 | |
| 36620 | |
| 36621 $$$$ | |
| 36622 19-17 | |
| 36623 Cerius2 12180216033D 1 1.00000 | |
| 36624 Structure written by MMmdl. | |
| 36625 57 59 0 0 0 0 0 0 0 0999 V2000 | |
| 36626 -2.2366 -0.3256 5.4715 N 0 0 0 0 0 0 | |
| 36627 -2.4707 -1.6143 5.2239 C 0 0 0 0 0 0 | |
| 36628 -1.5972 -2.4399 4.6488 N 0 0 0 0 0 0 | |
| 36629 -0.4006 -1.9242 4.2858 C 0 0 0 0 0 0 | |
| 36630 -0.0709 -0.5940 4.4860 C 0 0 0 0 0 0 | |
| 36631 -1.0374 0.1674 5.1244 C 0 0 0 0 0 0 | |
| 36632 0.5410 -2.8779 3.6025 C 0 0 0 0 0 0 | |
| 36633 1.9850 -2.3893 3.5686 C 0 0 0 0 0 0 | |
| 36634 2.1193 -0.9129 3.1694 C 0 0 0 0 0 0 | |
| 36635 1.2669 -0.0278 4.0920 C 0 0 0 0 0 0 | |
| 36636 1.9483 -0.6538 1.6474 C 0 0 0 0 0 0 | |
| 36637 0.6329 -0.9514 1.0655 N 0 0 0 0 0 0 | |
| 36638 1.2739 -0.8318 -1.4069 C 0 0 0 0 0 0 | |
| 36639 2.6478 -0.8363 -1.6866 C 0 0 0 0 0 0 | |
| 36640 3.1459 -0.1030 -2.7619 C 0 0 0 0 0 0 | |
| 36641 2.2892 0.6796 -3.5429 C 0 0 0 0 0 0 | |
| 36642 0.9075 0.6746 -3.3019 C 0 0 0 0 0 0 | |
| 36643 0.4116 -0.0829 -2.2342 C 0 0 0 0 0 0 | |
| 36644 -0.8515 1.5110 5.3814 N 0 0 0 0 0 0 | |
| 36645 -3.6803 -2.1236 5.5826 N 0 0 0 0 0 0 | |
| 36646 0.7157 -1.6339 -0.2444 C 0 0 0 0 0 0 | |
| 36647 0.1439 1.4321 -4.1522 O 0 0 0 0 0 0 | |
| 36648 -1.2619 1.4604 -3.9153 C 0 0 0 0 0 0 | |
| 36649 2.7995 1.4017 -4.5966 O 0 0 0 0 0 0 | |
| 36650 3.1776 2.7083 -4.1492 C 0 0 0 0 0 0 | |
| 36651 4.4981 -0.1114 -2.9899 O 0 0 0 0 0 0 | |
| 36652 4.8255 -1.1361 -3.9352 C 0 0 0 0 0 0 | |
| 36653 -0.2414 0.2218 1.0116 C 0 0 0 0 0 0 | |
| 36654 0.1752 -3.0608 2.5868 H 0 0 0 0 0 0 | |
| 36655 0.5100 -3.8439 4.1215 H 0 0 0 0 0 0 | |
| 36656 2.5772 -3.0269 2.9016 H 0 0 0 0 0 0 | |
| 36657 2.4165 -2.5121 4.5718 H 0 0 0 0 0 0 | |
| 36658 3.1655 -0.6346 3.3683 H 0 0 0 0 0 0 | |
| 36659 1.8284 0.1192 5.0252 H 0 0 0 0 0 0 | |
| 36660 1.1522 0.9637 3.6389 H 0 0 0 0 0 0 | |
| 36661 2.7108 -1.2848 1.1727 H 0 0 0 0 0 0 | |
| 36662 2.2483 0.3775 1.4180 H 0 0 0 0 0 0 | |
| 36663 3.3334 -1.4199 -1.0759 H 0 0 0 0 0 0 | |
| 36664 -0.6535 -0.1096 -2.0151 H 0 0 0 0 0 0 | |
| 36665 0.0684 1.8315 5.6644 H 0 0 0 0 0 0 | |
| 36666 -1.6246 1.9738 5.8501 H 0 0 0 0 0 0 | |
| 36667 -3.8845 -3.0959 5.4060 H 0 0 0 0 0 0 | |
| 36668 -4.3650 -1.5250 6.0197 H 0 0 0 0 0 0 | |
| 36669 -0.2870 -1.9922 -0.5152 H 0 0 0 0 0 0 | |
| 36670 1.3008 -2.5572 -0.1337 H 0 0 0 0 0 0 | |
| 36671 -1.7131 2.1108 -4.6708 H 0 0 0 0 0 0 | |
| 36672 -1.4870 1.8856 -2.9318 H 0 0 0 0 0 0 | |
| 36673 -1.7001 0.4635 -4.0289 H 0 0 0 0 0 0 | |
| 36674 3.5597 3.2586 -5.0141 H 0 0 0 0 0 0 | |
| 36675 3.9757 2.6555 -3.4008 H 0 0 0 0 0 0 | |
| 36676 2.3170 3.2566 -3.7508 H 0 0 0 0 0 0 | |
| 36677 5.9090 -1.1167 -4.0853 H 0 0 0 0 0 0 | |
| 36678 4.3451 -0.9531 -4.9024 H 0 0 0 0 0 0 | |
| 36679 4.5525 -2.1261 -3.5537 H 0 0 0 0 0 0 | |
| 36680 -1.2169 -0.0437 0.5882 H 0 0 0 0 0 0 | |
| 36681 0.1847 1.0382 0.4187 H 0 0 0 0 0 0 | |
| 36682 -0.4470 0.6169 2.0078 H 0 0 0 0 0 0 | |
| 36683 1 2 2 0 0 0 | |
| 36684 1 6 1 0 0 0 | |
| 36685 2 3 1 0 0 0 | |
| 36686 2 20 1 0 0 0 | |
| 36687 3 4 2 0 0 0 | |
| 36688 4 5 1 0 0 0 | |
| 36689 4 7 1 0 0 0 | |
| 36690 5 6 2 0 0 0 | |
| 36691 5 10 1 0 0 0 | |
| 36692 6 19 1 0 0 0 | |
| 36693 7 8 1 0 0 0 | |
| 36694 7 29 1 0 0 0 | |
| 36695 7 30 1 0 0 0 | |
| 36696 8 9 1 0 0 0 | |
| 36697 8 31 1 0 0 0 | |
| 36698 8 32 1 0 0 0 | |
| 36699 9 10 1 0 0 0 | |
| 36700 9 11 1 0 0 0 | |
| 36701 9 33 1 0 0 0 | |
| 36702 10 34 1 0 0 0 | |
| 36703 10 35 1 0 0 0 | |
| 36704 11 12 1 0 0 0 | |
| 36705 11 36 1 0 0 0 | |
| 36706 11 37 1 0 0 0 | |
| 36707 12 21 1 0 0 0 | |
| 36708 12 28 1 0 0 0 | |
| 36709 13 14 2 0 0 0 | |
| 36710 13 18 1 0 0 0 | |
| 36711 13 21 1 0 0 0 | |
| 36712 14 15 1 0 0 0 | |
| 36713 14 38 1 0 0 0 | |
| 36714 15 16 2 0 0 0 | |
| 36715 15 26 1 0 0 0 | |
| 36716 16 17 1 0 0 0 | |
| 36717 16 24 1 0 0 0 | |
| 36718 17 18 2 0 0 0 | |
| 36719 17 22 1 0 0 0 | |
| 36720 18 39 1 0 0 0 | |
| 36721 19 40 1 0 0 0 | |
| 36722 19 41 1 0 0 0 | |
| 36723 20 42 1 0 0 0 | |
| 36724 20 43 1 0 0 0 | |
| 36725 21 44 1 0 0 0 | |
| 36726 21 45 1 0 0 0 | |
| 36727 22 23 1 0 0 0 | |
| 36728 23 46 1 0 0 0 | |
| 36729 23 47 1 0 0 0 | |
| 36730 23 48 1 0 0 0 | |
| 36731 24 25 1 0 0 0 | |
| 36732 25 49 1 0 0 0 | |
| 36733 25 50 1 0 0 0 | |
| 36734 25 51 1 0 0 0 | |
| 36735 26 27 1 0 0 0 | |
| 36736 27 52 1 0 0 0 | |
| 36737 27 53 1 0 0 0 | |
| 36738 27 54 1 0 0 0 | |
| 36739 28 55 1 0 0 0 | |
| 36740 28 56 1 0 0 0 | |
| 36741 28 57 1 0 0 0 | |
| 36742 M END | |
| 36743 > <Name> | |
| 36744 19-17 | |
| 36745 | |
| 36746 > <Family> | |
| 36747 H.1 | |
| 36748 | |
| 36749 > <PC_uM> | |
| 36750 3.100000 | |
| 36751 | |
| 36752 > <TG_uM> | |
| 36753 0.330000 | |
| 36754 | |
| 36755 > <RL_uM> | |
| 36756 1.630000 | |
| 36757 | |
| 36758 > <set> | |
| 36759 2 | |
| 36760 | |
| 36761 $$$$ | |
| 36762 19-18 | |
| 36763 Cerius2 12180216033D 1 1.00000 | |
| 36764 Structure written by MMmdl. | |
| 36765 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 36766 -3.3401 1.0118 1.7662 N 0 0 0 0 0 0 | |
| 36767 -3.4843 -0.2849 2.0422 C 0 0 0 0 0 0 | |
| 36768 -2.4722 -1.1395 2.1894 N 0 0 0 0 0 0 | |
| 36769 -1.2206 -0.6474 2.0536 C 0 0 0 0 0 0 | |
| 36770 -0.9696 0.6895 1.7879 C 0 0 0 0 0 0 | |
| 36771 -2.0920 1.4831 1.6175 C 0 0 0 0 0 0 | |
| 36772 -0.1003 -1.6301 2.2739 C 0 0 0 0 0 0 | |
| 36773 1.2517 -1.1463 1.7509 C 0 0 0 0 0 0 | |
| 36774 1.5106 0.2930 2.2093 C 0 0 0 0 0 0 | |
| 36775 0.4315 1.2181 1.6205 C 0 0 0 0 0 0 | |
| 36776 2.9413 0.7874 1.9229 C 0 0 0 0 0 0 | |
| 36777 3.2491 0.8943 0.5069 N 0 0 0 0 0 0 | |
| 36778 3.9421 -0.0131 -0.2719 C 0 0 0 0 0 0 | |
| 36779 4.3590 -1.2943 0.0420 C 0 0 0 0 0 0 | |
| 36780 5.0484 -2.0442 -0.9198 C 0 0 0 0 0 0 | |
| 36781 5.3150 -1.5112 -2.1887 C 0 0 0 0 0 0 | |
| 36782 4.8980 -0.2211 -2.5108 C 0 0 0 0 0 0 | |
| 36783 4.2247 0.5074 -1.5415 C 0 0 0 0 0 0 | |
| 36784 -1.9943 2.8338 1.3510 N 0 0 0 0 0 0 | |
| 36785 -4.7473 -0.7704 2.1843 N 0 0 0 0 0 0 | |
| 36786 3.6585 1.8884 -1.6558 C 0 0 0 0 0 0 | |
| 36787 3.3234 2.1914 -0.1825 C 0 0 0 0 0 0 | |
| 36788 -0.3508 -2.5847 1.7964 H 0 0 0 0 0 0 | |
| 36789 -0.0258 -1.8154 3.3528 H 0 0 0 0 0 0 | |
| 36790 1.2596 -1.2026 0.6553 H 0 0 0 0 0 0 | |
| 36791 2.0344 -1.8178 2.1203 H 0 0 0 0 0 0 | |
| 36792 1.3989 0.3088 3.3039 H 0 0 0 0 0 0 | |
| 36793 0.5203 2.2003 2.1004 H 0 0 0 0 0 0 | |
| 36794 0.5933 1.3532 0.5447 H 0 0 0 0 0 0 | |
| 36795 3.6663 0.1374 2.4278 H 0 0 0 0 0 0 | |
| 36796 3.0622 1.7748 2.3872 H 0 0 0 0 0 0 | |
| 36797 4.1680 -1.7298 1.0176 H 0 0 0 0 0 0 | |
| 36798 5.3800 -3.0534 -0.6792 H 0 0 0 0 0 0 | |
| 36799 5.8488 -2.1098 -2.9252 H 0 0 0 0 0 0 | |
| 36800 5.0961 0.1974 -3.4939 H 0 0 0 0 0 0 | |
| 36801 -1.2580 3.1574 0.7328 H 0 0 0 0 0 0 | |
| 36802 -2.8795 3.3211 1.2480 H 0 0 0 0 0 0 | |
| 36803 -4.8858 -1.7478 2.3937 H 0 0 0 0 0 0 | |
| 36804 -5.5362 -0.1500 2.0797 H 0 0 0 0 0 0 | |
| 36805 2.7515 1.8724 -2.2690 H 0 0 0 0 0 0 | |
| 36806 4.3743 2.6088 -2.0611 H 0 0 0 0 0 0 | |
| 36807 4.1264 2.7919 0.2647 H 0 0 0 0 0 0 | |
| 36808 2.3924 2.7604 -0.0952 H 0 0 0 0 0 0 | |
| 36809 1 2 2 0 0 0 | |
| 36810 1 6 1 0 0 0 | |
| 36811 2 3 1 0 0 0 | |
| 36812 2 20 1 0 0 0 | |
| 36813 3 4 2 0 0 0 | |
| 36814 4 5 1 0 0 0 | |
| 36815 4 7 1 0 0 0 | |
| 36816 5 6 2 0 0 0 | |
| 36817 5 10 1 0 0 0 | |
| 36818 6 19 1 0 0 0 | |
| 36819 7 8 1 0 0 0 | |
| 36820 7 23 1 0 0 0 | |
| 36821 7 24 1 0 0 0 | |
| 36822 8 9 1 0 0 0 | |
| 36823 8 25 1 0 0 0 | |
| 36824 8 26 1 0 0 0 | |
| 36825 9 10 1 0 0 0 | |
| 36826 9 11 1 0 0 0 | |
| 36827 9 27 1 0 0 0 | |
| 36828 10 28 1 0 0 0 | |
| 36829 10 29 1 0 0 0 | |
| 36830 11 12 1 0 0 0 | |
| 36831 11 30 1 0 0 0 | |
| 36832 11 31 1 0 0 0 | |
| 36833 12 13 1 0 0 0 | |
| 36834 12 22 1 0 0 0 | |
| 36835 13 14 2 0 0 0 | |
| 36836 13 18 1 0 0 0 | |
| 36837 14 15 1 0 0 0 | |
| 36838 14 32 1 0 0 0 | |
| 36839 15 16 2 0 0 0 | |
| 36840 15 33 1 0 0 0 | |
| 36841 16 17 1 0 0 0 | |
| 36842 16 34 1 0 0 0 | |
| 36843 17 18 2 0 0 0 | |
| 36844 17 35 1 0 0 0 | |
| 36845 18 21 1 0 0 0 | |
| 36846 19 36 1 0 0 0 | |
| 36847 19 37 1 0 0 0 | |
| 36848 20 38 1 0 0 0 | |
| 36849 20 39 1 0 0 0 | |
| 36850 21 22 1 0 0 0 | |
| 36851 21 40 1 0 0 0 | |
| 36852 21 41 1 0 0 0 | |
| 36853 22 42 1 0 0 0 | |
| 36854 22 43 1 0 0 0 | |
| 36855 M END | |
| 36856 > <Name> | |
| 36857 19-18 | |
| 36858 | |
| 36859 > <Family> | |
| 36860 H.1 | |
| 36861 | |
| 36862 > <PC_uM> | |
| 36863 0.210000 | |
| 36864 | |
| 36865 > <TG_uM> | |
| 36866 0.027000 | |
| 36867 | |
| 36868 > <RL_uM> | |
| 36869 0.160000 | |
| 36870 | |
| 36871 > <set> | |
| 36872 2 | |
| 36873 | |
| 36874 $$$$ | |
| 36875 19-19 | |
| 36876 Cerius2 12180216033D 1 1.00000 | |
| 36877 Structure written by MMmdl. | |
| 36878 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| 36879 -1.9195 1.5492 3.0335 N 0 0 0 0 0 0 | |
| 36880 -2.2579 0.2612 3.0926 C 0 0 0 0 0 0 | |
| 36881 -1.3843 -0.7427 3.1580 N 0 0 0 0 0 0 | |
| 36882 -0.0703 -0.4246 3.1556 C 0 0 0 0 0 0 | |
| 36883 0.3802 0.8837 3.0779 C 0 0 0 0 0 0 | |
| 36884 -0.6117 1.8516 3.0492 C 0 0 0 0 0 0 | |
| 36885 0.8839 -1.5883 3.1753 C 0 0 0 0 0 0 | |
| 36886 2.2966 -1.2012 3.5955 C 0 0 0 0 0 0 | |
| 36887 2.8138 0.0560 2.8846 C 0 0 0 0 0 0 | |
| 36888 1.8453 1.2353 3.0812 C 0 0 0 0 0 0 | |
| 36889 3.2394 -0.1776 1.4180 C 0 0 0 0 0 0 | |
| 36890 2.1253 -0.3974 0.5100 N 0 0 0 0 0 0 | |
| 36891 2.2551 -0.8435 -0.8046 C 0 0 0 0 0 0 | |
| 36892 3.5199 -1.0778 -1.3695 C 0 0 0 0 0 0 | |
| 36893 3.6628 -1.5472 -2.6740 C 0 0 0 0 0 0 | |
| 36894 2.5370 -1.8114 -3.4436 C 0 0 0 0 0 0 | |
| 36895 1.2542 -1.6233 -2.9171 C 0 0 0 0 0 0 | |
| 36896 1.0935 -1.1478 -1.5867 C 0 0 0 0 0 0 | |
| 36897 -0.3126 3.1963 2.9626 N 0 0 0 0 0 0 | |
| 36898 -3.5821 -0.0519 3.0869 N 0 0 0 0 0 0 | |
| 36899 0.1306 -1.9151 -3.7092 C 0 0 0 0 0 0 | |
| 36900 -1.1608 -1.7565 -3.2118 C 0 0 0 0 0 0 | |
| 36901 -1.3446 -1.3078 -1.9123 C 0 0 0 0 0 0 | |
| 36902 -0.2361 -1.0107 -1.1134 C 0 0 0 0 0 0 | |
| 36903 0.8951 -2.0472 2.1808 H 0 0 0 0 0 0 | |
| 36904 0.5062 -2.3507 3.8676 H 0 0 0 0 0 0 | |
| 36905 2.9768 -2.0454 3.4323 H 0 0 0 0 0 0 | |
| 36906 2.2991 -1.0091 4.6774 H 0 0 0 0 0 0 | |
| 36907 3.7482 0.3342 3.3946 H 0 0 0 0 0 0 | |
| 36908 2.0591 1.6852 4.0604 H 0 0 0 0 0 0 | |
| 36909 2.0514 2.0029 2.3252 H 0 0 0 0 0 0 | |
| 36910 3.9154 -1.0414 1.4018 H 0 0 0 0 0 0 | |
| 36911 3.8098 0.6937 1.0730 H 0 0 0 0 0 0 | |
| 36912 1.2598 0.0839 0.7321 H 0 0 0 0 0 0 | |
| 36913 4.4304 -0.8791 -0.8086 H 0 0 0 0 0 0 | |
| 36914 4.6565 -1.7054 -3.0891 H 0 0 0 0 0 0 | |
| 36915 2.6723 -2.1765 -4.4614 H 0 0 0 0 0 0 | |
| 36916 0.4901 3.5527 3.4700 H 0 0 0 0 0 0 | |
| 36917 -1.1146 3.8191 2.9447 H 0 0 0 0 0 0 | |
| 36918 -3.8658 -1.0193 3.1280 H 0 0 0 0 0 0 | |
| 36919 -4.2698 0.6846 3.0356 H 0 0 0 0 0 0 | |
| 36920 0.2539 -2.2763 -4.7304 H 0 0 0 0 0 0 | |
| 36921 -2.0198 -1.9890 -3.8381 H 0 0 0 0 0 0 | |
| 36922 -2.3498 -1.1883 -1.5118 H 0 0 0 0 0 0 | |
| 36923 -0.4346 -0.6743 -0.0981 H 0 0 0 0 0 0 | |
| 36924 1 2 2 0 0 0 | |
| 36925 1 6 1 0 0 0 | |
| 36926 2 3 1 0 0 0 | |
| 36927 2 20 1 0 0 0 | |
| 36928 3 4 2 0 0 0 | |
| 36929 4 5 1 0 0 0 | |
| 36930 4 7 1 0 0 0 | |
| 36931 5 6 2 0 0 0 | |
| 36932 5 10 1 0 0 0 | |
| 36933 6 19 1 0 0 0 | |
| 36934 7 8 1 0 0 0 | |
| 36935 7 25 1 0 0 0 | |
| 36936 7 26 1 0 0 0 | |
| 36937 8 9 1 0 0 0 | |
| 36938 8 27 1 0 0 0 | |
| 36939 8 28 1 0 0 0 | |
| 36940 9 10 1 0 0 0 | |
| 36941 9 11 1 0 0 0 | |
| 36942 9 29 1 0 0 0 | |
| 36943 10 30 1 0 0 0 | |
| 36944 10 31 1 0 0 0 | |
| 36945 11 12 1 0 0 0 | |
| 36946 11 32 1 0 0 0 | |
| 36947 11 33 1 0 0 0 | |
| 36948 12 13 1 0 0 0 | |
| 36949 12 34 1 0 0 0 | |
| 36950 13 14 2 0 0 0 | |
| 36951 13 18 1 0 0 0 | |
| 36952 14 15 1 0 0 0 | |
| 36953 14 35 1 0 0 0 | |
| 36954 15 16 2 0 0 0 | |
| 36955 15 36 1 0 0 0 | |
| 36956 16 17 1 0 0 0 | |
| 36957 16 37 1 0 0 0 | |
| 36958 17 18 2 0 0 0 | |
| 36959 17 21 1 0 0 0 | |
| 36960 18 24 1 0 0 0 | |
| 36961 19 38 1 0 0 0 | |
| 36962 19 39 1 0 0 0 | |
| 36963 20 40 1 0 0 0 | |
| 36964 20 41 1 0 0 0 | |
| 36965 21 22 2 0 0 0 | |
| 36966 21 42 1 0 0 0 | |
| 36967 22 23 1 0 0 0 | |
| 36968 22 43 1 0 0 0 | |
| 36969 23 24 2 0 0 0 | |
| 36970 23 44 1 0 0 0 | |
| 36971 24 45 1 0 0 0 | |
| 36972 M END | |
| 36973 > <Name> | |
| 36974 19-19 | |
| 36975 | |
| 36976 > <Family> | |
| 36977 H.1 | |
| 36978 | |
| 36979 > <PC_uM> | |
| 36980 0.517000 | |
| 36981 | |
| 36982 > <TG_uM> | |
| 36983 0.036000 | |
| 36984 | |
| 36985 > <RL_uM> | |
| 36986 0.139000 | |
| 36987 | |
| 36988 > <set> | |
| 36989 0 | |
| 36990 | |
| 36991 $$$$ | |
| 36992 19-20 | |
| 36993 Cerius2 12180216033D 1 1.00000 | |
| 36994 Structure written by MMmdl. | |
| 36995 48 51 0 0 0 0 0 0 0 0999 V2000 | |
| 36996 -1.2348 1.4728 5.5090 N 0 0 0 0 0 0 | |
| 36997 -0.3428 0.7637 6.2024 C 0 0 0 0 0 0 | |
| 36998 0.7160 0.1566 5.6681 N 0 0 0 0 0 0 | |
| 36999 0.8756 0.2614 4.3278 C 0 0 0 0 0 0 | |
| 37000 -0.0195 0.9378 3.5166 C 0 0 0 0 0 0 | |
| 37001 -1.0525 1.5761 4.1826 C 0 0 0 0 0 0 | |
| 37002 2.0702 -0.4515 3.7496 C 0 0 0 0 0 0 | |
| 37003 2.4323 0.0394 2.3478 C 0 0 0 0 0 0 | |
| 37004 1.2036 0.0705 1.4275 C 0 0 0 0 0 0 | |
| 37005 0.1521 1.0317 2.0219 C 0 0 0 0 0 0 | |
| 37006 0.6288 -1.3475 1.2015 C 0 0 0 0 0 0 | |
| 37007 0.0861 -1.5038 -0.1634 N 0 0 0 0 0 0 | |
| 37008 1.0051 -1.7119 -1.2147 C 0 0 0 0 0 0 | |
| 37009 1.9370 -2.7611 -1.1444 C 0 0 0 0 0 0 | |
| 37010 2.8398 -2.9968 -2.1783 C 0 0 0 0 0 0 | |
| 37011 2.8219 -2.1892 -3.3115 C 0 0 0 0 0 0 | |
| 37012 1.9016 -1.1380 -3.4312 C 0 0 0 0 0 0 | |
| 37013 0.9748 -0.8938 -2.3822 C 0 0 0 0 0 0 | |
| 37014 -2.0026 2.3151 3.5063 N 0 0 0 0 0 0 | |
| 37015 -0.5266 0.6496 7.5468 N 0 0 0 0 0 0 | |
| 37016 1.8879 -0.3306 -4.5814 C 0 0 0 0 0 0 | |
| 37017 0.9597 0.7018 -4.7201 C 0 0 0 0 0 0 | |
| 37018 0.0384 0.9447 -3.7087 C 0 0 0 0 0 0 | |
| 37019 0.0595 0.1669 -2.5488 C 0 0 0 0 0 0 | |
| 37020 -1.1381 -2.3006 -0.2996 C 0 0 0 0 0 0 | |
| 37021 1.8490 -1.5249 3.7232 H 0 0 0 0 0 0 | |
| 37022 2.9346 -0.3127 4.4103 H 0 0 0 0 0 0 | |
| 37023 3.2133 -0.6018 1.9210 H 0 0 0 0 0 0 | |
| 37024 2.8570 1.0501 2.4118 H 0 0 0 0 0 0 | |
| 37025 1.5231 0.4884 0.4632 H 0 0 0 0 0 0 | |
| 37026 0.4628 2.0630 1.7990 H 0 0 0 0 0 0 | |
| 37027 -0.8118 0.8612 1.5265 H 0 0 0 0 0 0 | |
| 37028 -0.1631 -1.5441 1.9336 H 0 0 0 0 0 0 | |
| 37029 1.3898 -2.1111 1.3880 H 0 0 0 0 0 0 | |
| 37030 1.9581 -3.4265 -0.2830 H 0 0 0 0 0 0 | |
| 37031 3.5511 -3.8165 -2.1028 H 0 0 0 0 0 0 | |
| 37032 3.5332 -2.3969 -4.1120 H 0 0 0 0 0 0 | |
| 37033 -1.6996 2.9004 2.7321 H 0 0 0 0 0 0 | |
| 37034 -2.7166 2.7367 4.0934 H 0 0 0 0 0 0 | |
| 37035 0.1171 0.0974 8.0934 H 0 0 0 0 0 0 | |
| 37036 -1.3304 1.0813 7.9774 H 0 0 0 0 0 0 | |
| 37037 2.6037 -0.4967 -5.3876 H 0 0 0 0 0 0 | |
| 37038 0.9558 1.3165 -5.6179 H 0 0 0 0 0 0 | |
| 37039 -0.6980 1.7377 -3.8155 H 0 0 0 0 0 0 | |
| 37040 -0.6631 0.3917 -1.7647 H 0 0 0 0 0 0 | |
| 37041 -1.5961 -2.1651 -1.2843 H 0 0 0 0 0 0 | |
| 37042 -1.8799 -1.9966 0.4473 H 0 0 0 0 0 0 | |
| 37043 -0.9295 -3.3658 -0.1526 H 0 0 0 0 0 0 | |
| 37044 1 2 2 0 0 0 | |
| 37045 1 6 1 0 0 0 | |
| 37046 2 3 1 0 0 0 | |
| 37047 2 20 1 0 0 0 | |
| 37048 3 4 2 0 0 0 | |
| 37049 4 5 1 0 0 0 | |
| 37050 4 7 1 0 0 0 | |
| 37051 5 6 2 0 0 0 | |
| 37052 5 10 1 0 0 0 | |
| 37053 6 19 1 0 0 0 | |
| 37054 7 8 1 0 0 0 | |
| 37055 7 26 1 0 0 0 | |
| 37056 7 27 1 0 0 0 | |
| 37057 8 9 1 0 0 0 | |
| 37058 8 28 1 0 0 0 | |
| 37059 8 29 1 0 0 0 | |
| 37060 9 10 1 0 0 0 | |
| 37061 9 11 1 0 0 0 | |
| 37062 9 30 1 0 0 0 | |
| 37063 10 31 1 0 0 0 | |
| 37064 10 32 1 0 0 0 | |
| 37065 11 12 1 0 0 0 | |
| 37066 11 33 1 0 0 0 | |
| 37067 11 34 1 0 0 0 | |
| 37068 12 13 1 0 0 0 | |
| 37069 12 25 1 0 0 0 | |
| 37070 13 14 2 0 0 0 | |
| 37071 13 18 1 0 0 0 | |
| 37072 14 15 1 0 0 0 | |
| 37073 14 35 1 0 0 0 | |
| 37074 15 16 2 0 0 0 | |
| 37075 15 36 1 0 0 0 | |
| 37076 16 17 1 0 0 0 | |
| 37077 16 37 1 0 0 0 | |
| 37078 17 18 2 0 0 0 | |
| 37079 17 21 1 0 0 0 | |
| 37080 18 24 1 0 0 0 | |
| 37081 19 38 1 0 0 0 | |
| 37082 19 39 1 0 0 0 | |
| 37083 20 40 1 0 0 0 | |
| 37084 20 41 1 0 0 0 | |
| 37085 21 22 2 0 0 0 | |
| 37086 21 42 1 0 0 0 | |
| 37087 22 23 1 0 0 0 | |
| 37088 22 43 1 0 0 0 | |
| 37089 23 24 2 0 0 0 | |
| 37090 23 44 1 0 0 0 | |
| 37091 24 45 1 0 0 0 | |
| 37092 25 46 1 0 0 0 | |
| 37093 25 47 1 0 0 0 | |
| 37094 25 48 1 0 0 0 | |
| 37095 M END | |
| 37096 > <Name> | |
| 37097 19-20 | |
| 37098 | |
| 37099 > <Family> | |
| 37100 H.1 | |
| 37101 | |
| 37102 > <PC_uM> | |
| 37103 0.100000 | |
| 37104 | |
| 37105 > <TG_uM> | |
| 37106 0.023000 | |
| 37107 | |
| 37108 > <RL_uM> | |
| 37109 0.047000 | |
| 37110 | |
| 37111 > <set> | |
| 37112 2 | |
| 37113 | |
| 37114 $$$$ | |
| 37115 20-5a | |
| 37116 Cerius2 12180216033D 1 1.00000 | |
| 37117 Structure written by MMmdl. | |
| 37118 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 37119 -2.1034 0.5406 2.0270 N 0 0 0 0 0 0 | |
| 37120 -2.1137 -0.7548 2.3404 C 0 0 0 0 0 0 | |
| 37121 -1.0308 -1.5304 2.3655 N 0 0 0 0 0 0 | |
| 37122 0.1505 -0.9607 2.0339 C 0 0 0 0 0 0 | |
| 37123 0.2603 0.3726 1.6791 C 0 0 0 0 0 0 | |
| 37124 -0.9205 1.0975 1.7231 C 0 0 0 0 0 0 | |
| 37125 1.3367 -1.8844 2.0258 C 0 0 0 0 0 0 | |
| 37126 2.6874 -1.1771 1.9767 C 0 0 0 0 0 0 | |
| 37127 2.7305 0.0332 1.0375 C 0 0 0 0 0 0 | |
| 37128 1.5801 1.0075 1.3403 C 0 0 0 0 0 0 | |
| 37129 2.9163 -0.2981 -0.4628 C 0 0 0 0 0 0 | |
| 37130 1.8465 -1.0816 -1.1812 C 0 0 0 0 0 0 | |
| 37131 0.6818 -0.4557 -1.6452 C 0 0 0 0 0 0 | |
| 37132 -0.2983 -1.1870 -2.3194 C 0 0 0 0 0 0 | |
| 37133 -0.1196 -2.5493 -2.5491 C 0 0 0 0 0 0 | |
| 37134 1.0418 -3.1804 -2.1096 C 0 0 0 0 0 0 | |
| 37135 2.0215 -2.4503 -1.4337 C 0 0 0 0 0 0 | |
| 37136 -0.9644 2.4369 1.3911 N 0 0 0 0 0 0 | |
| 37137 -3.3070 -1.3236 2.6638 N 0 0 0 0 0 0 | |
| 37138 1.2329 -2.5666 1.1780 H 0 0 0 0 0 0 | |
| 37139 1.3045 -2.5112 2.9258 H 0 0 0 0 0 0 | |
| 37140 3.4758 -1.8954 1.7224 H 0 0 0 0 0 0 | |
| 37141 2.9184 -0.8211 2.9907 H 0 0 0 0 0 0 | |
| 37142 3.6519 0.5790 1.2931 H 0 0 0 0 0 0 | |
| 37143 1.8701 1.6080 2.2138 H 0 0 0 0 0 0 | |
| 37144 1.4682 1.7076 0.5041 H 0 0 0 0 0 0 | |
| 37145 3.8699 -0.8330 -0.5749 H 0 0 0 0 0 0 | |
| 37146 3.0663 0.6416 -1.0129 H 0 0 0 0 0 0 | |
| 37147 0.5269 0.6109 -1.4895 H 0 0 0 0 0 0 | |
| 37148 -1.2016 -0.6902 -2.6689 H 0 0 0 0 0 0 | |
| 37149 -0.8836 -3.1183 -3.0755 H 0 0 0 0 0 0 | |
| 37150 1.1864 -4.2436 -2.2932 H 0 0 0 0 0 0 | |
| 37151 2.9232 -2.9617 -1.0983 H 0 0 0 0 0 0 | |
| 37152 -0.1932 3.0346 1.6685 H 0 0 0 0 0 0 | |
| 37153 -1.8810 2.8695 1.4547 H 0 0 0 0 0 0 | |
| 37154 -3.3438 -2.3025 2.9053 H 0 0 0 0 0 0 | |
| 37155 -4.1463 -0.7637 2.6545 H 0 0 0 0 0 0 | |
| 37156 1 2 2 0 0 0 | |
| 37157 1 6 1 0 0 0 | |
| 37158 2 3 1 0 0 0 | |
| 37159 2 19 1 0 0 0 | |
| 37160 3 4 2 0 0 0 | |
| 37161 4 5 1 0 0 0 | |
| 37162 4 7 1 0 0 0 | |
| 37163 5 6 2 0 0 0 | |
| 37164 5 10 1 0 0 0 | |
| 37165 6 18 1 0 0 0 | |
| 37166 7 8 1 0 0 0 | |
| 37167 7 20 1 0 0 0 | |
| 37168 7 21 1 0 0 0 | |
| 37169 8 9 1 0 0 0 | |
| 37170 8 22 1 0 0 0 | |
| 37171 8 23 1 0 0 0 | |
| 37172 9 10 1 0 0 0 | |
| 37173 9 11 1 0 0 0 | |
| 37174 9 24 1 0 0 0 | |
| 37175 10 25 1 0 0 0 | |
| 37176 10 26 1 0 0 0 | |
| 37177 11 12 1 0 0 0 | |
| 37178 11 27 1 0 0 0 | |
| 37179 11 28 1 0 0 0 | |
| 37180 12 13 2 0 0 0 | |
| 37181 12 17 1 0 0 0 | |
| 37182 13 14 1 0 0 0 | |
| 37183 13 29 1 0 0 0 | |
| 37184 14 15 2 0 0 0 | |
| 37185 14 30 1 0 0 0 | |
| 37186 15 16 1 0 0 0 | |
| 37187 15 31 1 0 0 0 | |
| 37188 16 17 2 0 0 0 | |
| 37189 16 32 1 0 0 0 | |
| 37190 17 33 1 0 0 0 | |
| 37191 18 34 1 0 0 0 | |
| 37192 18 35 1 0 0 0 | |
| 37193 19 36 1 0 0 0 | |
| 37194 19 37 1 0 0 0 | |
| 37195 M END | |
| 37196 > <Name> | |
| 37197 20-5a | |
| 37198 | |
| 37199 > <Family> | |
| 37200 H.1 | |
| 37201 | |
| 37202 > <PC_uM> | |
| 37203 0.290000 | |
| 37204 | |
| 37205 > <TG_uM> | |
| 37206 0.032000 | |
| 37207 | |
| 37208 > <RL_uM> | |
| 37209 0.180000 | |
| 37210 | |
| 37211 > <set> | |
| 37212 1 | |
| 37213 | |
| 37214 $$$$ | |
| 37215 20-5b | |
| 37216 Cerius2 12180216033D 1 1.00000 | |
| 37217 Structure written by MMmdl. | |
| 37218 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 37219 -2.0515 0.3627 2.6262 N 0 0 0 0 0 0 | |
| 37220 -1.9797 -0.9553 2.8122 C 0 0 0 0 0 0 | |
| 37221 -0.8691 -1.6760 2.6632 N 0 0 0 0 0 0 | |
| 37222 0.2511 -1.0202 2.2832 C 0 0 0 0 0 0 | |
| 37223 0.2731 0.3445 2.0509 C 0 0 0 0 0 0 | |
| 37224 -0.9264 1.0032 2.2715 C 0 0 0 0 0 0 | |
| 37225 1.4694 -1.8778 2.0777 C 0 0 0 0 0 0 | |
| 37226 2.7757 -1.0939 2.0092 C 0 0 0 0 0 0 | |
| 37227 2.6876 0.1848 1.1698 C 0 0 0 0 0 0 | |
| 37228 1.5286 1.0721 1.6559 C 0 0 0 0 0 0 | |
| 37229 2.7605 -0.0122 -0.3670 C 0 0 0 0 0 0 | |
| 37230 1.6732 -0.7896 -1.0792 C 0 0 0 0 0 0 | |
| 37231 0.4369 -0.1609 -1.3162 C 0 0 0 0 0 0 | |
| 37232 -0.6003 -0.8235 -1.9727 C 0 0 0 0 0 0 | |
| 37233 -0.4151 -2.1239 -2.4230 C 0 0 0 0 0 0 | |
| 37234 0.8107 -2.7567 -2.2254 C 0 0 0 0 0 0 | |
| 37235 1.8651 -2.1042 -1.5612 C 0 0 0 0 0 0 | |
| 37236 -1.0557 2.3635 2.0748 N 0 0 0 0 0 0 | |
| 37237 -3.1129 -1.6094 3.1862 N 0 0 0 0 0 0 | |
| 37238 3.1747 -2.8338 -1.4166 C 0 0 0 0 0 0 | |
| 37239 1.3259 -2.4643 1.1664 H 0 0 0 0 0 0 | |
| 37240 1.5386 -2.6007 2.9001 H 0 0 0 0 0 0 | |
| 37241 3.5866 -1.7393 1.6548 H 0 0 0 0 0 0 | |
| 37242 3.0506 -0.8043 3.0334 H 0 0 0 0 0 0 | |
| 37243 3.6029 0.7541 1.3948 H 0 0 0 0 0 0 | |
| 37244 1.8712 1.6085 2.5520 H 0 0 0 0 0 0 | |
| 37245 1.3133 1.8368 0.9007 H 0 0 0 0 0 0 | |
| 37246 3.7371 -0.4537 -0.5993 H 0 0 0 0 0 0 | |
| 37247 2.8075 0.9811 -0.8369 H 0 0 0 0 0 0 | |
| 37248 0.2693 0.8661 -0.9946 H 0 0 0 0 0 0 | |
| 37249 -1.5506 -0.3187 -2.1364 H 0 0 0 0 0 0 | |
| 37250 -1.2203 -2.6438 -2.9385 H 0 0 0 0 0 0 | |
| 37251 0.9410 -3.7714 -2.6014 H 0 0 0 0 0 0 | |
| 37252 -0.2864 2.9706 2.3368 H 0 0 0 0 0 0 | |
| 37253 -1.9789 2.7430 2.2626 H 0 0 0 0 0 0 | |
| 37254 -3.0871 -2.6072 3.3339 H 0 0 0 0 0 0 | |
| 37255 -3.9710 -1.0929 3.3082 H 0 0 0 0 0 0 | |
| 37256 3.1043 -3.8633 -1.7842 H 0 0 0 0 0 0 | |
| 37257 3.4742 -2.8890 -0.3672 H 0 0 0 0 0 0 | |
| 37258 3.9538 -2.3299 -1.9972 H 0 0 0 0 0 0 | |
| 37259 1 2 2 0 0 0 | |
| 37260 1 6 1 0 0 0 | |
| 37261 2 3 1 0 0 0 | |
| 37262 2 19 1 0 0 0 | |
| 37263 3 4 2 0 0 0 | |
| 37264 4 5 1 0 0 0 | |
| 37265 4 7 1 0 0 0 | |
| 37266 5 6 2 0 0 0 | |
| 37267 5 10 1 0 0 0 | |
| 37268 6 18 1 0 0 0 | |
| 37269 7 8 1 0 0 0 | |
| 37270 7 21 1 0 0 0 | |
| 37271 7 22 1 0 0 0 | |
| 37272 8 9 1 0 0 0 | |
| 37273 8 23 1 0 0 0 | |
| 37274 8 24 1 0 0 0 | |
| 37275 9 10 1 0 0 0 | |
| 37276 9 11 1 0 0 0 | |
| 37277 9 25 1 0 0 0 | |
| 37278 10 26 1 0 0 0 | |
| 37279 10 27 1 0 0 0 | |
| 37280 11 12 1 0 0 0 | |
| 37281 11 28 1 0 0 0 | |
| 37282 11 29 1 0 0 0 | |
| 37283 12 13 2 0 0 0 | |
| 37284 12 17 1 0 0 0 | |
| 37285 13 14 1 0 0 0 | |
| 37286 13 30 1 0 0 0 | |
| 37287 14 15 2 0 0 0 | |
| 37288 14 31 1 0 0 0 | |
| 37289 15 16 1 0 0 0 | |
| 37290 15 32 1 0 0 0 | |
| 37291 16 17 2 0 0 0 | |
| 37292 16 33 1 0 0 0 | |
| 37293 17 20 1 0 0 0 | |
| 37294 18 34 1 0 0 0 | |
| 37295 18 35 1 0 0 0 | |
| 37296 19 36 1 0 0 0 | |
| 37297 19 37 1 0 0 0 | |
| 37298 20 38 1 0 0 0 | |
| 37299 20 39 1 0 0 0 | |
| 37300 20 40 1 0 0 0 | |
| 37301 M END | |
| 37302 > <Name> | |
| 37303 20-5b | |
| 37304 | |
| 37305 > <Family> | |
| 37306 H.1 | |
| 37307 | |
| 37308 > <PC_uM> | |
| 37309 0.250000 | |
| 37310 | |
| 37311 > <TG_uM> | |
| 37312 0.023000 | |
| 37313 | |
| 37314 > <RL_uM> | |
| 37315 0.110000 | |
| 37316 | |
| 37317 > <set> | |
| 37318 2 | |
| 37319 | |
| 37320 $$$$ | |
| 37321 20-5c | |
| 37322 Cerius2 12180216033D 1 1.00000 | |
| 37323 Structure written by MMmdl. | |
| 37324 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 37325 -2.0620 0.9583 2.8272 N 0 0 0 0 0 0 | |
| 37326 -2.1094 -0.3662 2.9681 C 0 0 0 0 0 0 | |
| 37327 -1.0575 -1.1736 2.8399 N 0 0 0 0 0 0 | |
| 37328 0.1299 -0.6043 2.5302 C 0 0 0 0 0 0 | |
| 37329 0.2765 0.7599 2.3484 C 0 0 0 0 0 0 | |
| 37330 -0.8722 1.5112 2.5432 C 0 0 0 0 0 0 | |
| 37331 1.2777 -1.5574 2.3447 C 0 0 0 0 0 0 | |
| 37332 2.6518 -0.8952 2.3245 C 0 0 0 0 0 0 | |
| 37333 2.7021 0.4274 1.5516 C 0 0 0 0 0 0 | |
| 37334 1.6044 1.3902 2.0338 C 0 0 0 0 0 0 | |
| 37335 2.8108 0.2928 0.0137 C 0 0 0 0 0 0 | |
| 37336 1.6811 -0.3528 -0.7490 C 0 0 0 0 0 0 | |
| 37337 0.5268 0.3692 -1.0752 C 0 0 0 0 0 0 | |
| 37338 -0.5052 -0.2318 -1.7966 C 0 0 0 0 0 0 | |
| 37339 -0.3927 -1.5593 -2.2077 C 0 0 0 0 0 0 | |
| 37340 0.7520 -2.2995 -1.8961 C 0 0 0 0 0 0 | |
| 37341 1.7901 -1.6838 -1.1828 C 0 0 0 0 0 0 | |
| 37342 -0.8780 2.8835 2.3924 N 0 0 0 0 0 0 | |
| 37343 -3.3091 -0.9332 3.2701 N 0 0 0 0 0 0 | |
| 37344 0.8943 -3.7163 -2.3708 C 0 0 0 0 0 0 | |
| 37345 1.1109 -2.1176 1.4209 H 0 0 0 0 0 0 | |
| 37346 1.2596 -2.2966 3.1555 H 0 0 0 0 0 0 | |
| 37347 3.3997 -1.5989 1.9405 H 0 0 0 0 0 0 | |
| 37348 2.9399 -0.6852 3.3642 H 0 0 0 0 0 0 | |
| 37349 3.6541 0.9035 1.8329 H 0 0 0 0 0 0 | |
| 37350 1.9545 1.8594 2.9638 H 0 0 0 0 0 0 | |
| 37351 1.4844 2.1985 1.3029 H 0 0 0 0 0 0 | |
| 37352 3.7373 -0.2534 -0.2130 H 0 0 0 0 0 0 | |
| 37353 2.9735 1.2918 -0.4147 H 0 0 0 0 0 0 | |
| 37354 0.4223 1.4113 -0.7772 H 0 0 0 0 0 0 | |
| 37355 -1.3980 0.3398 -2.0442 H 0 0 0 0 0 0 | |
| 37356 -1.2042 -2.0110 -2.7767 H 0 0 0 0 0 0 | |
| 37357 2.6923 -2.2522 -0.9552 H 0 0 0 0 0 0 | |
| 37358 -0.0729 3.4133 2.7088 H 0 0 0 0 0 0 | |
| 37359 -1.7734 3.3339 2.5560 H 0 0 0 0 0 0 | |
| 37360 -3.3740 -1.9339 3.3815 H 0 0 0 0 0 0 | |
| 37361 -4.1259 -0.3497 3.3732 H 0 0 0 0 0 0 | |
| 37362 1.4911 -4.3051 -1.6662 H 0 0 0 0 0 0 | |
| 37363 1.3810 -3.7352 -3.3507 H 0 0 0 0 0 0 | |
| 37364 -0.0840 -4.2017 -2.4520 H 0 0 0 0 0 0 | |
| 37365 1 2 2 0 0 0 | |
| 37366 1 6 1 0 0 0 | |
| 37367 2 3 1 0 0 0 | |
| 37368 2 19 1 0 0 0 | |
| 37369 3 4 2 0 0 0 | |
| 37370 4 5 1 0 0 0 | |
| 37371 4 7 1 0 0 0 | |
| 37372 5 6 2 0 0 0 | |
| 37373 5 10 1 0 0 0 | |
| 37374 6 18 1 0 0 0 | |
| 37375 7 8 1 0 0 0 | |
| 37376 7 21 1 0 0 0 | |
| 37377 7 22 1 0 0 0 | |
| 37378 8 9 1 0 0 0 | |
| 37379 8 23 1 0 0 0 | |
| 37380 8 24 1 0 0 0 | |
| 37381 9 10 1 0 0 0 | |
| 37382 9 11 1 0 0 0 | |
| 37383 9 25 1 0 0 0 | |
| 37384 10 26 1 0 0 0 | |
| 37385 10 27 1 0 0 0 | |
| 37386 11 12 1 0 0 0 | |
| 37387 11 28 1 0 0 0 | |
| 37388 11 29 1 0 0 0 | |
| 37389 12 13 2 0 0 0 | |
| 37390 12 17 1 0 0 0 | |
| 37391 13 14 1 0 0 0 | |
| 37392 13 30 1 0 0 0 | |
| 37393 14 15 2 0 0 0 | |
| 37394 14 31 1 0 0 0 | |
| 37395 15 16 1 0 0 0 | |
| 37396 15 32 1 0 0 0 | |
| 37397 16 17 2 0 0 0 | |
| 37398 16 20 1 0 0 0 | |
| 37399 17 33 1 0 0 0 | |
| 37400 18 34 1 0 0 0 | |
| 37401 18 35 1 0 0 0 | |
| 37402 19 36 1 0 0 0 | |
| 37403 19 37 1 0 0 0 | |
| 37404 20 38 1 0 0 0 | |
| 37405 20 39 1 0 0 0 | |
| 37406 20 40 1 0 0 0 | |
| 37407 M END | |
| 37408 > <Name> | |
| 37409 20-5c | |
| 37410 | |
| 37411 > <Family> | |
| 37412 H.1 | |
| 37413 | |
| 37414 > <PC_uM> | |
| 37415 0.340000 | |
| 37416 | |
| 37417 > <TG_uM> | |
| 37418 0.036000 | |
| 37419 | |
| 37420 > <RL_uM> | |
| 37421 0.110000 | |
| 37422 | |
| 37423 > <set> | |
| 37424 0 | |
| 37425 | |
| 37426 $$$$ | |
| 37427 20-5d | |
| 37428 Cerius2 12180216033D 1 1.00000 | |
| 37429 Structure written by MMmdl. | |
| 37430 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 37431 -2.0072 0.0963 3.2532 N 0 0 0 0 0 0 | |
| 37432 -1.9149 -1.2309 3.1734 C 0 0 0 0 0 0 | |
| 37433 -0.8032 -1.8886 2.8472 N 0 0 0 0 0 0 | |
| 37434 0.2952 -1.1519 2.5634 C 0 0 0 0 0 0 | |
| 37435 0.2935 0.2316 2.6018 C 0 0 0 0 0 0 | |
| 37436 -0.9030 0.8132 2.9915 C 0 0 0 0 0 0 | |
| 37437 1.5116 -1.9340 2.1524 C 0 0 0 0 0 0 | |
| 37438 2.8068 -1.1282 2.1278 C 0 0 0 0 0 0 | |
| 37439 2.6545 0.2960 1.5833 C 0 0 0 0 0 0 | |
| 37440 1.5251 1.0428 2.3122 C 0 0 0 0 0 0 | |
| 37441 2.6203 0.4237 0.0403 C 0 0 0 0 0 0 | |
| 37442 1.4796 -0.2078 -0.7281 C 0 0 0 0 0 0 | |
| 37443 0.2619 0.4867 -0.8357 C 0 0 0 0 0 0 | |
| 37444 -0.8114 -0.0548 -1.5405 C 0 0 0 0 0 0 | |
| 37445 -0.6783 -1.2927 -2.1584 C 0 0 0 0 0 0 | |
| 37446 0.5291 -1.9900 -2.0775 C 0 0 0 0 0 0 | |
| 37447 1.6127 -1.4565 -1.3700 C 0 0 0 0 0 0 | |
| 37448 -1.0531 2.1832 3.0728 N 0 0 0 0 0 0 | |
| 37449 -3.0264 -1.9657 3.4502 N 0 0 0 0 0 0 | |
| 37450 2.8301 -2.0739 -1.2407 O 0 0 0 0 0 0 | |
| 37451 2.9875 -3.3514 -1.8538 C 0 0 0 0 0 0 | |
| 37452 1.3177 -2.3742 1.1711 H 0 0 0 0 0 0 | |
| 37453 1.6399 -2.7776 2.8424 H 0 0 0 0 0 0 | |
| 37454 3.5789 -1.6767 1.5758 H 0 0 0 0 0 0 | |
| 37455 3.1735 -1.0514 3.1612 H 0 0 0 0 0 0 | |
| 37456 3.5802 0.8234 1.8609 H 0 0 0 0 0 0 | |
| 37457 1.9144 1.3774 3.2838 H 0 0 0 0 0 0 | |
| 37458 1.2690 1.9487 1.7507 H 0 0 0 0 0 0 | |
| 37459 3.5739 0.0491 -0.3546 H 0 0 0 0 0 0 | |
| 37460 2.6369 1.4929 -0.2162 H 0 0 0 0 0 0 | |
| 37461 0.1405 1.4640 -0.3700 H 0 0 0 0 0 0 | |
| 37462 -1.7498 0.4923 -1.6091 H 0 0 0 0 0 0 | |
| 37463 -1.5146 -1.7176 -2.7108 H 0 0 0 0 0 0 | |
| 37464 0.5871 -2.9510 -2.5816 H 0 0 0 0 0 0 | |
| 37465 -0.2804 2.7394 3.4229 H 0 0 0 0 0 0 | |
| 37466 -1.9719 2.5019 3.3651 H 0 0 0 0 0 0 | |
| 37467 -2.9849 -2.9723 3.3961 H 0 0 0 0 0 0 | |
| 37468 -3.8851 -1.4984 3.7000 H 0 0 0 0 0 0 | |
| 37469 4.0047 -3.6965 -1.6449 H 0 0 0 0 0 0 | |
| 37470 2.8756 -3.2828 -2.9407 H 0 0 0 0 0 0 | |
| 37471 2.2934 -4.0818 -1.4254 H 0 0 0 0 0 0 | |
| 37472 1 2 2 0 0 0 | |
| 37473 1 6 1 0 0 0 | |
| 37474 2 3 1 0 0 0 | |
| 37475 2 19 1 0 0 0 | |
| 37476 3 4 2 0 0 0 | |
| 37477 4 5 1 0 0 0 | |
| 37478 4 7 1 0 0 0 | |
| 37479 5 6 2 0 0 0 | |
| 37480 5 10 1 0 0 0 | |
| 37481 6 18 1 0 0 0 | |
| 37482 7 8 1 0 0 0 | |
| 37483 7 22 1 0 0 0 | |
| 37484 7 23 1 0 0 0 | |
| 37485 8 9 1 0 0 0 | |
| 37486 8 24 1 0 0 0 | |
| 37487 8 25 1 0 0 0 | |
| 37488 9 10 1 0 0 0 | |
| 37489 9 11 1 0 0 0 | |
| 37490 9 26 1 0 0 0 | |
| 37491 10 27 1 0 0 0 | |
| 37492 10 28 1 0 0 0 | |
| 37493 11 12 1 0 0 0 | |
| 37494 11 29 1 0 0 0 | |
| 37495 11 30 1 0 0 0 | |
| 37496 12 13 2 0 0 0 | |
| 37497 12 17 1 0 0 0 | |
| 37498 13 14 1 0 0 0 | |
| 37499 13 31 1 0 0 0 | |
| 37500 14 15 2 0 0 0 | |
| 37501 14 32 1 0 0 0 | |
| 37502 15 16 1 0 0 0 | |
| 37503 15 33 1 0 0 0 | |
| 37504 16 17 2 0 0 0 | |
| 37505 16 34 1 0 0 0 | |
| 37506 17 20 1 0 0 0 | |
| 37507 18 35 1 0 0 0 | |
| 37508 18 36 1 0 0 0 | |
| 37509 19 37 1 0 0 0 | |
| 37510 19 38 1 0 0 0 | |
| 37511 20 21 1 0 0 0 | |
| 37512 21 39 1 0 0 0 | |
| 37513 21 40 1 0 0 0 | |
| 37514 21 41 1 0 0 0 | |
| 37515 M END | |
| 37516 > <Name> | |
| 37517 20-5d | |
| 37518 | |
| 37519 > <Family> | |
| 37520 H.1 | |
| 37521 | |
| 37522 > <PC_uM> | |
| 37523 0.450000 | |
| 37524 | |
| 37525 > <TG_uM> | |
| 37526 0.014000 | |
| 37527 | |
| 37528 > <RL_uM> | |
| 37529 0.120000 | |
| 37530 | |
| 37531 > <set> | |
| 37532 1 | |
| 37533 | |
| 37534 $$$$ | |
| 37535 20-5e | |
| 37536 Cerius2 12180216033D 1 1.00000 | |
| 37537 Structure written by MMmdl. | |
| 37538 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 37539 -2.0148 1.3858 2.9620 N 0 0 0 0 0 0 | |
| 37540 -2.1046 0.0670 3.1321 C 0 0 0 0 0 0 | |
| 37541 -1.0826 -0.7782 3.0051 N 0 0 0 0 0 0 | |
| 37542 0.1183 -0.2561 2.6660 C 0 0 0 0 0 0 | |
| 37543 0.3075 1.0981 2.4517 C 0 0 0 0 0 0 | |
| 37544 -0.8119 1.8919 2.6480 C 0 0 0 0 0 0 | |
| 37545 1.2307 -1.2513 2.4861 C 0 0 0 0 0 0 | |
| 37546 2.6254 -0.6364 2.4255 C 0 0 0 0 0 0 | |
| 37547 2.7054 0.6659 1.6214 C 0 0 0 0 0 0 | |
| 37548 1.6502 1.6760 2.1015 C 0 0 0 0 0 0 | |
| 37549 2.7797 0.4931 0.0852 C 0 0 0 0 0 0 | |
| 37550 1.6143 -0.1295 -0.6412 C 0 0 0 0 0 0 | |
| 37551 0.4791 0.6217 -0.9627 C 0 0 0 0 0 0 | |
| 37552 -0.5864 0.0341 -1.6452 C 0 0 0 0 0 0 | |
| 37553 -0.5278 -1.3084 -2.0268 C 0 0 0 0 0 0 | |
| 37554 0.6024 -2.0683 -1.7309 C 0 0 0 0 0 0 | |
| 37555 1.6675 -1.4731 -1.0455 C 0 0 0 0 0 0 | |
| 37556 -0.7736 3.2602 2.4680 N 0 0 0 0 0 0 | |
| 37557 -3.3176 -0.4526 3.4644 N 0 0 0 0 0 0 | |
| 37558 0.7912 -3.3852 -2.0503 O 0 0 0 0 0 0 | |
| 37559 -0.2742 -4.0365 -2.7405 C 0 0 0 0 0 0 | |
| 37560 1.0293 -1.8288 1.5800 H 0 0 0 0 0 0 | |
| 37561 1.2023 -1.9687 3.3159 H 0 0 0 0 0 0 | |
| 37562 3.3419 -1.3737 2.0447 H 0 0 0 0 0 0 | |
| 37563 2.9398 -0.4128 3.4547 H 0 0 0 0 0 0 | |
| 37564 3.6782 1.1156 1.8739 H 0 0 0 0 0 0 | |
| 37565 2.0326 2.1522 3.0152 H 0 0 0 0 0 0 | |
| 37566 1.5449 2.4724 1.3554 H 0 0 0 0 0 0 | |
| 37567 3.6823 -0.0898 -0.1461 H 0 0 0 0 0 0 | |
| 37568 2.9682 1.4762 -0.3690 H 0 0 0 0 0 0 | |
| 37569 0.4132 1.6736 -0.6889 H 0 0 0 0 0 0 | |
| 37570 -1.4678 0.6269 -1.8848 H 0 0 0 0 0 0 | |
| 37571 -1.3804 -1.7237 -2.5568 H 0 0 0 0 0 0 | |
| 37572 2.5493 -2.0714 -0.8174 H 0 0 0 0 0 0 | |
| 37573 0.0538 3.7685 2.7613 H 0 0 0 0 0 0 | |
| 37574 -1.6507 3.7440 2.6355 H 0 0 0 0 0 0 | |
| 37575 -3.4137 -1.4479 3.5994 H 0 0 0 0 0 0 | |
| 37576 -4.1122 0.1604 3.5693 H 0 0 0 0 0 0 | |
| 37577 0.0279 -5.0736 -2.9150 H 0 0 0 0 0 0 | |
| 37578 -0.4531 -3.5719 -3.7157 H 0 0 0 0 0 0 | |
| 37579 -1.1852 -4.0517 -2.1333 H 0 0 0 0 0 0 | |
| 37580 1 2 2 0 0 0 | |
| 37581 1 6 1 0 0 0 | |
| 37582 2 3 1 0 0 0 | |
| 37583 2 19 1 0 0 0 | |
| 37584 3 4 2 0 0 0 | |
| 37585 4 5 1 0 0 0 | |
| 37586 4 7 1 0 0 0 | |
| 37587 5 6 2 0 0 0 | |
| 37588 5 10 1 0 0 0 | |
| 37589 6 18 1 0 0 0 | |
| 37590 7 8 1 0 0 0 | |
| 37591 7 22 1 0 0 0 | |
| 37592 7 23 1 0 0 0 | |
| 37593 8 9 1 0 0 0 | |
| 37594 8 24 1 0 0 0 | |
| 37595 8 25 1 0 0 0 | |
| 37596 9 10 1 0 0 0 | |
| 37597 9 11 1 0 0 0 | |
| 37598 9 26 1 0 0 0 | |
| 37599 10 27 1 0 0 0 | |
| 37600 10 28 1 0 0 0 | |
| 37601 11 12 1 0 0 0 | |
| 37602 11 29 1 0 0 0 | |
| 37603 11 30 1 0 0 0 | |
| 37604 12 13 2 0 0 0 | |
| 37605 12 17 1 0 0 0 | |
| 37606 13 14 1 0 0 0 | |
| 37607 13 31 1 0 0 0 | |
| 37608 14 15 2 0 0 0 | |
| 37609 14 32 1 0 0 0 | |
| 37610 15 16 1 0 0 0 | |
| 37611 15 33 1 0 0 0 | |
| 37612 16 17 2 0 0 0 | |
| 37613 16 20 1 0 0 0 | |
| 37614 17 34 1 0 0 0 | |
| 37615 18 35 1 0 0 0 | |
| 37616 18 36 1 0 0 0 | |
| 37617 19 37 1 0 0 0 | |
| 37618 19 38 1 0 0 0 | |
| 37619 20 21 1 0 0 0 | |
| 37620 21 39 1 0 0 0 | |
| 37621 21 40 1 0 0 0 | |
| 37622 21 41 1 0 0 0 | |
| 37623 M END | |
| 37624 > <Name> | |
| 37625 20-5e | |
| 37626 | |
| 37627 > <Family> | |
| 37628 H.1 | |
| 37629 | |
| 37630 > <PC_uM> | |
| 37631 0.270000 | |
| 37632 | |
| 37633 > <TG_uM> | |
| 37634 0.021000 | |
| 37635 | |
| 37636 > <RL_uM> | |
| 37637 0.110000 | |
| 37638 | |
| 37639 > <set> | |
| 37640 2 | |
| 37641 | |
| 37642 $$$$ | |
| 37643 20-5f | |
| 37644 Cerius2 12180216033D 1 1.00000 | |
| 37645 Structure written by MMmdl. | |
| 37646 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 37647 -2.0791 1.3272 2.0340 N 0 0 0 0 0 0 | |
| 37648 -1.9339 0.1125 2.5629 C 0 0 0 0 0 0 | |
| 37649 -0.7677 -0.5204 2.6825 N 0 0 0 0 0 0 | |
| 37650 0.3341 0.1119 2.2176 C 0 0 0 0 0 0 | |
| 37651 0.2822 1.3670 1.6363 C 0 0 0 0 0 0 | |
| 37652 -0.9738 1.9522 1.5986 C 0 0 0 0 0 0 | |
| 37653 1.6190 -0.6616 2.3248 C 0 0 0 0 0 0 | |
| 37654 2.8787 0.1632 2.0800 C 0 0 0 0 0 0 | |
| 37655 2.7529 1.1852 0.9448 C 0 0 0 0 0 0 | |
| 37656 1.5138 2.0737 1.1429 C 0 0 0 0 0 0 | |
| 37657 2.9146 0.6122 -0.4841 C 0 0 0 0 0 0 | |
| 37658 1.8959 -0.3729 -0.9993 C 0 0 0 0 0 0 | |
| 37659 0.6643 0.0597 -1.5057 C 0 0 0 0 0 0 | |
| 37660 -0.2788 -0.8573 -1.9850 C 0 0 0 0 0 0 | |
| 37661 0.0030 -2.2223 -1.9780 C 0 0 0 0 0 0 | |
| 37662 1.2392 -2.6582 -1.4975 C 0 0 0 0 0 0 | |
| 37663 2.1802 -1.7437 -1.0160 C 0 0 0 0 0 0 | |
| 37664 -1.1784 3.2000 1.0445 N 0 0 0 0 0 0 | |
| 37665 -3.0481 -0.5231 3.0170 N 0 0 0 0 0 0 | |
| 37666 -0.8284 -3.2170 -2.4137 O 0 0 0 0 0 0 | |
| 37667 -2.1208 -2.8176 -2.8677 C 0 0 0 0 0 0 | |
| 37668 1.5727 -1.5001 1.6248 H 0 0 0 0 0 0 | |
| 37669 1.6826 -1.1058 3.3262 H 0 0 0 0 0 0 | |
| 37670 3.7336 -0.5023 1.9119 H 0 0 0 0 0 0 | |
| 37671 3.1035 0.7162 3.0030 H 0 0 0 0 0 0 | |
| 37672 3.6178 1.8583 1.0494 H 0 0 0 0 0 0 | |
| 37673 1.7609 2.8342 1.8967 H 0 0 0 0 0 0 | |
| 37674 1.3039 2.6136 0.2122 H 0 0 0 0 0 0 | |
| 37675 3.9092 0.1497 -0.5533 H 0 0 0 0 0 0 | |
| 37676 2.9546 1.4505 -1.1939 H 0 0 0 0 0 0 | |
| 37677 0.4219 1.1213 -1.5350 H 0 0 0 0 0 0 | |
| 37678 -1.2208 -0.4652 -2.3587 H 0 0 0 0 0 0 | |
| 37679 1.4781 -3.7204 -1.4924 H 0 0 0 0 0 0 | |
| 37680 3.1351 -2.1147 -0.6455 H 0 0 0 0 0 0 | |
| 37681 -0.4780 3.9194 1.1887 H 0 0 0 0 0 0 | |
| 37682 -2.1381 3.5316 1.0660 H 0 0 0 0 0 0 | |
| 37683 -2.9669 -1.4433 3.4228 H 0 0 0 0 0 0 | |
| 37684 -3.9470 -0.0712 2.9416 H 0 0 0 0 0 0 | |
| 37685 -2.0455 -2.1784 -3.7535 H 0 0 0 0 0 0 | |
| 37686 -2.6850 -2.3259 -2.0683 H 0 0 0 0 0 0 | |
| 37687 -2.6665 -3.7218 -3.1540 H 0 0 0 0 0 0 | |
| 37688 1 2 2 0 0 0 | |
| 37689 1 6 1 0 0 0 | |
| 37690 2 3 1 0 0 0 | |
| 37691 2 19 1 0 0 0 | |
| 37692 3 4 2 0 0 0 | |
| 37693 4 5 1 0 0 0 | |
| 37694 4 7 1 0 0 0 | |
| 37695 5 6 2 0 0 0 | |
| 37696 5 10 1 0 0 0 | |
| 37697 6 18 1 0 0 0 | |
| 37698 7 8 1 0 0 0 | |
| 37699 7 22 1 0 0 0 | |
| 37700 7 23 1 0 0 0 | |
| 37701 8 9 1 0 0 0 | |
| 37702 8 24 1 0 0 0 | |
| 37703 8 25 1 0 0 0 | |
| 37704 9 10 1 0 0 0 | |
| 37705 9 11 1 0 0 0 | |
| 37706 9 26 1 0 0 0 | |
| 37707 10 27 1 0 0 0 | |
| 37708 10 28 1 0 0 0 | |
| 37709 11 12 1 0 0 0 | |
| 37710 11 29 1 0 0 0 | |
| 37711 11 30 1 0 0 0 | |
| 37712 12 13 2 0 0 0 | |
| 37713 12 17 1 0 0 0 | |
| 37714 13 14 1 0 0 0 | |
| 37715 13 31 1 0 0 0 | |
| 37716 14 15 2 0 0 0 | |
| 37717 14 32 1 0 0 0 | |
| 37718 15 16 1 0 0 0 | |
| 37719 15 20 1 0 0 0 | |
| 37720 16 17 2 0 0 0 | |
| 37721 16 33 1 0 0 0 | |
| 37722 17 34 1 0 0 0 | |
| 37723 18 35 1 0 0 0 | |
| 37724 18 36 1 0 0 0 | |
| 37725 19 37 1 0 0 0 | |
| 37726 19 38 1 0 0 0 | |
| 37727 20 21 1 0 0 0 | |
| 37728 21 39 1 0 0 0 | |
| 37729 21 40 1 0 0 0 | |
| 37730 21 41 1 0 0 0 | |
| 37731 M END | |
| 37732 > <Name> | |
| 37733 20-5f | |
| 37734 | |
| 37735 > <Family> | |
| 37736 H.1 | |
| 37737 | |
| 37738 > <PC_uM> | |
| 37739 0.440000 | |
| 37740 | |
| 37741 > <TG_uM> | |
| 37742 0.050000 | |
| 37743 | |
| 37744 > <RL_uM> | |
| 37745 0.077000 | |
| 37746 | |
| 37747 > <set> | |
| 37748 0 | |
| 37749 | |
| 37750 $$$$ | |
| 37751 20-5g | |
| 37752 Cerius2 12180216033D 1 1.00000 | |
| 37753 Structure written by MMmdl. | |
| 37754 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 37755 -2.0551 1.0135 2.9056 N 0 0 0 0 0 0 | |
| 37756 -2.0990 -0.3124 3.0334 C 0 0 0 0 0 0 | |
| 37757 -1.0441 -1.1155 2.9010 N 0 0 0 0 0 0 | |
| 37758 0.1426 -0.5396 2.6011 C 0 0 0 0 0 0 | |
| 37759 0.2850 0.8266 2.4311 C 0 0 0 0 0 0 | |
| 37760 -0.8664 1.5728 2.6300 C 0 0 0 0 0 0 | |
| 37761 1.2942 -1.4876 2.4119 C 0 0 0 0 0 0 | |
| 37762 2.6659 -0.8207 2.3903 C 0 0 0 0 0 0 | |
| 37763 2.7087 0.5072 1.6264 C 0 0 0 0 0 0 | |
| 37764 1.6113 1.4631 2.1226 C 0 0 0 0 0 0 | |
| 37765 2.8080 0.3832 0.0871 C 0 0 0 0 0 0 | |
| 37766 1.6743 -0.2592 -0.6731 C 0 0 0 0 0 0 | |
| 37767 0.5158 0.4631 -0.9838 C 0 0 0 0 0 0 | |
| 37768 -0.5221 -0.1324 -1.7009 C 0 0 0 0 0 0 | |
| 37769 -0.4106 -1.4558 -2.1268 C 0 0 0 0 0 0 | |
| 37770 0.7413 -2.2000 -1.8379 C 0 0 0 0 0 0 | |
| 37771 1.7827 -1.5861 -1.1208 C 0 0 0 0 0 0 | |
| 37772 -0.8759 2.9464 2.4917 N 0 0 0 0 0 0 | |
| 37773 -3.2981 -0.8860 3.3246 N 0 0 0 0 0 0 | |
| 37774 0.8813 -3.6215 -2.3202 C 0 0 0 0 0 0 | |
| 37775 1.5735 -4.4236 -1.4544 F 0 0 0 0 0 0 | |
| 37776 1.5451 -3.7134 -3.5121 F 0 0 0 0 0 0 | |
| 37777 -0.3137 -4.2572 -2.5187 F 0 0 0 0 0 0 | |
| 37778 1.1283 -2.0464 1.4870 H 0 0 0 0 0 0 | |
| 37779 1.2800 -2.2288 3.2208 H 0 0 0 0 0 0 | |
| 37780 3.4145 -1.5194 1.9987 H 0 0 0 0 0 0 | |
| 37781 2.9578 -0.6169 3.4302 H 0 0 0 0 0 0 | |
| 37782 3.6612 0.9838 1.9054 H 0 0 0 0 0 0 | |
| 37783 1.9624 1.9216 3.0576 H 0 0 0 0 0 0 | |
| 37784 1.4893 2.2797 1.4014 H 0 0 0 0 0 0 | |
| 37785 3.7336 -0.1603 -0.1491 H 0 0 0 0 0 0 | |
| 37786 2.9664 1.3854 -0.3357 H 0 0 0 0 0 0 | |
| 37787 0.4119 1.5025 -0.6756 H 0 0 0 0 0 0 | |
| 37788 -1.4187 0.4400 -1.9333 H 0 0 0 0 0 0 | |
| 37789 -1.2283 -1.9034 -2.6911 H 0 0 0 0 0 0 | |
| 37790 2.6877 -2.1558 -0.9043 H 0 0 0 0 0 0 | |
| 37791 -0.0734 3.4757 2.8155 H 0 0 0 0 0 0 | |
| 37792 -1.7733 3.3923 2.6570 H 0 0 0 0 0 0 | |
| 37793 -3.3605 -1.8879 3.4259 H 0 0 0 0 0 0 | |
| 37794 -4.1172 -0.3059 3.4289 H 0 0 0 0 0 0 | |
| 37795 1 2 2 0 0 0 | |
| 37796 1 6 1 0 0 0 | |
| 37797 2 3 1 0 0 0 | |
| 37798 2 19 1 0 0 0 | |
| 37799 3 4 2 0 0 0 | |
| 37800 4 5 1 0 0 0 | |
| 37801 4 7 1 0 0 0 | |
| 37802 5 6 2 0 0 0 | |
| 37803 5 10 1 0 0 0 | |
| 37804 6 18 1 0 0 0 | |
| 37805 7 8 1 0 0 0 | |
| 37806 7 24 1 0 0 0 | |
| 37807 7 25 1 0 0 0 | |
| 37808 8 9 1 0 0 0 | |
| 37809 8 26 1 0 0 0 | |
| 37810 8 27 1 0 0 0 | |
| 37811 9 10 1 0 0 0 | |
| 37812 9 11 1 0 0 0 | |
| 37813 9 28 1 0 0 0 | |
| 37814 10 29 1 0 0 0 | |
| 37815 10 30 1 0 0 0 | |
| 37816 11 12 1 0 0 0 | |
| 37817 11 31 1 0 0 0 | |
| 37818 11 32 1 0 0 0 | |
| 37819 12 13 2 0 0 0 | |
| 37820 12 17 1 0 0 0 | |
| 37821 13 14 1 0 0 0 | |
| 37822 13 33 1 0 0 0 | |
| 37823 14 15 2 0 0 0 | |
| 37824 14 34 1 0 0 0 | |
| 37825 15 16 1 0 0 0 | |
| 37826 15 35 1 0 0 0 | |
| 37827 16 17 2 0 0 0 | |
| 37828 16 20 1 0 0 0 | |
| 37829 17 36 1 0 0 0 | |
| 37830 18 37 1 0 0 0 | |
| 37831 18 38 1 0 0 0 | |
| 37832 19 39 1 0 0 0 | |
| 37833 19 40 1 0 0 0 | |
| 37834 20 21 1 0 0 0 | |
| 37835 20 22 1 0 0 0 | |
| 37836 20 23 1 0 0 0 | |
| 37837 M END | |
| 37838 > <Name> | |
| 37839 20-5g | |
| 37840 | |
| 37841 > <Family> | |
| 37842 H.1 | |
| 37843 | |
| 37844 > <PC_uM> | |
| 37845 0.400000 | |
| 37846 | |
| 37847 > <TG_uM> | |
| 37848 0.140000 | |
| 37849 | |
| 37850 > <RL_uM> | |
| 37851 0.190000 | |
| 37852 | |
| 37853 > <set> | |
| 37854 0 | |
| 37855 | |
| 37856 $$$$ | |
| 37857 20-5h | |
| 37858 Cerius2 12180216033D 1 1.00000 | |
| 37859 Structure written by MMmdl. | |
| 37860 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 37861 -2.0040 1.4387 3.0634 N 0 0 0 0 0 0 | |
| 37862 -2.0925 0.1197 3.2329 C 0 0 0 0 0 0 | |
| 37863 -1.0707 -0.7250 3.1011 N 0 0 0 0 0 0 | |
| 37864 0.1287 -0.2021 2.7584 C 0 0 0 0 0 0 | |
| 37865 0.3165 1.1523 2.5444 C 0 0 0 0 0 0 | |
| 37866 -0.8025 1.9456 2.7449 C 0 0 0 0 0 0 | |
| 37867 1.2406 -1.1970 2.5734 C 0 0 0 0 0 0 | |
| 37868 2.6347 -0.5818 2.5035 C 0 0 0 0 0 0 | |
| 37869 2.7089 0.7208 1.6996 C 0 0 0 0 0 0 | |
| 37870 1.6580 1.7305 2.1898 C 0 0 0 0 0 0 | |
| 37871 2.7693 0.5485 0.1629 C 0 0 0 0 0 0 | |
| 37872 1.5930 -0.0643 -0.5543 C 0 0 0 0 0 0 | |
| 37873 0.4613 0.6959 -0.8643 C 0 0 0 0 0 0 | |
| 37874 -0.6146 0.1175 -1.5372 C 0 0 0 0 0 0 | |
| 37875 -0.5709 -1.2246 -1.9231 C 0 0 0 0 0 0 | |
| 37876 0.5557 -1.9950 -1.6413 C 0 0 0 0 0 0 | |
| 37877 1.6315 -1.4070 -0.9624 C 0 0 0 0 0 0 | |
| 37878 -0.7660 3.3137 2.5640 N 0 0 0 0 0 0 | |
| 37879 -3.3040 -0.4006 3.5696 N 0 0 0 0 0 0 | |
| 37880 -0.3029 -3.9713 -2.6606 C 0 0 0 0 0 0 | |
| 37881 0.0742 -5.2546 -2.8881 F 0 0 0 0 0 0 | |
| 37882 -0.5394 -3.3901 -3.8599 F 0 0 0 0 0 0 | |
| 37883 -1.4438 -3.9974 -1.9329 F 0 0 0 0 0 0 | |
| 37884 0.7408 -3.3093 -1.9617 O 0 0 0 0 0 0 | |
| 37885 1.0345 -1.7759 1.6693 H 0 0 0 0 0 0 | |
| 37886 1.2174 -1.9133 3.4042 H 0 0 0 0 0 0 | |
| 37887 3.3488 -1.3187 2.1174 H 0 0 0 0 0 0 | |
| 37888 2.9562 -0.3586 3.5306 H 0 0 0 0 0 0 | |
| 37889 3.6841 1.1695 1.9441 H 0 0 0 0 0 0 | |
| 37890 2.0457 2.2022 3.1036 H 0 0 0 0 0 0 | |
| 37891 1.5503 2.5303 1.4478 H 0 0 0 0 0 0 | |
| 37892 3.6656 -0.0408 -0.0764 H 0 0 0 0 0 0 | |
| 37893 2.9611 1.5307 -0.2919 H 0 0 0 0 0 0 | |
| 37894 0.4057 1.7478 -0.5885 H 0 0 0 0 0 0 | |
| 37895 -1.4936 0.7182 -1.7665 H 0 0 0 0 0 0 | |
| 37896 -1.4372 -1.6228 -2.4448 H 0 0 0 0 0 0 | |
| 37897 2.5125 -2.0105 -0.7429 H 0 0 0 0 0 0 | |
| 37898 0.0624 3.8229 2.8532 H 0 0 0 0 0 0 | |
| 37899 -1.6426 3.7972 2.7346 H 0 0 0 0 0 0 | |
| 37900 -3.3988 -1.3958 3.7061 H 0 0 0 0 0 0 | |
| 37901 -4.0980 0.2122 3.6798 H 0 0 0 0 0 0 | |
| 37902 1 2 2 0 0 0 | |
| 37903 1 6 1 0 0 0 | |
| 37904 2 3 1 0 0 0 | |
| 37905 2 19 1 0 0 0 | |
| 37906 3 4 2 0 0 0 | |
| 37907 4 5 1 0 0 0 | |
| 37908 4 7 1 0 0 0 | |
| 37909 5 6 2 0 0 0 | |
| 37910 5 10 1 0 0 0 | |
| 37911 6 18 1 0 0 0 | |
| 37912 7 8 1 0 0 0 | |
| 37913 7 25 1 0 0 0 | |
| 37914 7 26 1 0 0 0 | |
| 37915 8 9 1 0 0 0 | |
| 37916 8 27 1 0 0 0 | |
| 37917 8 28 1 0 0 0 | |
| 37918 9 10 1 0 0 0 | |
| 37919 9 11 1 0 0 0 | |
| 37920 9 29 1 0 0 0 | |
| 37921 10 30 1 0 0 0 | |
| 37922 10 31 1 0 0 0 | |
| 37923 11 12 1 0 0 0 | |
| 37924 11 32 1 0 0 0 | |
| 37925 11 33 1 0 0 0 | |
| 37926 12 13 2 0 0 0 | |
| 37927 12 17 1 0 0 0 | |
| 37928 13 14 1 0 0 0 | |
| 37929 13 34 1 0 0 0 | |
| 37930 14 15 2 0 0 0 | |
| 37931 14 35 1 0 0 0 | |
| 37932 15 16 1 0 0 0 | |
| 37933 15 36 1 0 0 0 | |
| 37934 16 17 2 0 0 0 | |
| 37935 16 24 1 0 0 0 | |
| 37936 17 37 1 0 0 0 | |
| 37937 18 38 1 0 0 0 | |
| 37938 18 39 1 0 0 0 | |
| 37939 19 40 1 0 0 0 | |
| 37940 19 41 1 0 0 0 | |
| 37941 20 21 1 0 0 0 | |
| 37942 20 22 1 0 0 0 | |
| 37943 20 23 1 0 0 0 | |
| 37944 20 24 1 0 0 0 | |
| 37945 M END | |
| 37946 > <Name> | |
| 37947 20-5h | |
| 37948 | |
| 37949 > <Family> | |
| 37950 H.1 | |
| 37951 | |
| 37952 > <PC_uM> | |
| 37953 0.100000 | |
| 37954 | |
| 37955 > <TG_uM> | |
| 37956 0.014000 | |
| 37957 | |
| 37958 > <RL_uM> | |
| 37959 0.079000 | |
| 37960 | |
| 37961 > <set> | |
| 37962 0 | |
| 37963 | |
| 37964 $$$$ | |
| 37965 20-5i | |
| 37966 Cerius2 12180216033D 1 1.00000 | |
| 37967 Structure written by MMmdl. | |
| 37968 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 37969 -1.8135 0.9206 2.6364 N 0 0 0 0 0 0 | |
| 37970 -1.7028 -0.3375 3.0612 C 0 0 0 0 0 0 | |
| 37971 -0.5949 -1.0696 2.9587 N 0 0 0 0 0 0 | |
| 37972 0.4821 -0.4909 2.3800 C 0 0 0 0 0 0 | |
| 37973 0.4576 0.8019 1.8844 C 0 0 0 0 0 0 | |
| 37974 -0.7439 1.4753 2.0439 C 0 0 0 0 0 0 | |
| 37975 1.7032 -1.3616 2.2718 C 0 0 0 0 0 0 | |
| 37976 2.9858 -0.6160 1.9178 C 0 0 0 0 0 0 | |
| 37977 2.8038 0.4927 0.8759 C 0 0 0 0 0 0 | |
| 37978 1.6762 1.4527 1.2905 C 0 0 0 0 0 0 | |
| 37979 2.7365 0.0147 -0.5953 C 0 0 0 0 0 0 | |
| 37980 1.5738 -0.8394 -1.0342 C 0 0 0 0 0 0 | |
| 37981 0.3384 -0.2663 -1.3578 C 0 0 0 0 0 0 | |
| 37982 -0.7427 -1.0611 -1.7582 C 0 0 0 0 0 0 | |
| 37983 -0.5993 -2.4440 -1.8560 C 0 0 0 0 0 0 | |
| 37984 0.6412 -3.0177 -1.5632 C 0 0 0 0 0 0 | |
| 37985 1.7193 -2.2252 -1.1605 C 0 0 0 0 0 0 | |
| 37986 -0.8959 2.7972 1.6770 N 0 0 0 0 0 0 | |
| 37987 -2.7888 -0.9117 3.6464 N 0 0 0 0 0 0 | |
| 37988 -2.8691 -2.8316 -2.4658 C 0 0 0 0 0 0 | |
| 37989 -3.6857 -3.8710 -2.7719 F 0 0 0 0 0 0 | |
| 37990 -2.8794 -1.9743 -3.5130 F 0 0 0 0 0 0 | |
| 37991 -3.3716 -2.2186 -1.3686 F 0 0 0 0 0 0 | |
| 37992 -1.5639 -3.3361 -2.2255 O 0 0 0 0 0 0 | |
| 37993 1.5020 -2.1429 1.5344 H 0 0 0 0 0 0 | |
| 37994 1.8547 -1.8794 3.2273 H 0 0 0 0 0 0 | |
| 37995 3.7555 -1.3285 1.5982 H 0 0 0 0 0 0 | |
| 37996 3.3688 -0.1502 2.8367 H 0 0 0 0 0 0 | |
| 37997 3.7277 1.0905 0.9088 H 0 0 0 0 0 0 | |
| 37998 2.0739 2.1317 2.0574 H 0 0 0 0 0 0 | |
| 37999 1.4059 2.0764 0.4311 H 0 0 0 0 0 0 | |
| 38000 3.6675 -0.5240 -0.8210 H 0 0 0 0 0 0 | |
| 38001 2.7667 0.8968 -1.2504 H 0 0 0 0 0 0 | |
| 38002 0.2005 0.8129 -1.3032 H 0 0 0 0 0 0 | |
| 38003 -1.6760 -0.5526 -1.9860 H 0 0 0 0 0 0 | |
| 38004 0.7769 -4.0954 -1.6429 H 0 0 0 0 0 0 | |
| 38005 2.6716 -2.7040 -0.9353 H 0 0 0 0 0 0 | |
| 38006 -0.4527 3.1275 0.8272 H 0 0 0 0 0 0 | |
| 38007 -1.8168 3.1888 1.8510 H 0 0 0 0 0 0 | |
| 38008 -2.7305 -1.8614 3.9822 H 0 0 0 0 0 0 | |
| 38009 -3.6420 -0.3823 3.7449 H 0 0 0 0 0 0 | |
| 38010 1 2 2 0 0 0 | |
| 38011 1 6 1 0 0 0 | |
| 38012 2 3 1 0 0 0 | |
| 38013 2 19 1 0 0 0 | |
| 38014 3 4 2 0 0 0 | |
| 38015 4 5 1 0 0 0 | |
| 38016 4 7 1 0 0 0 | |
| 38017 5 6 2 0 0 0 | |
| 38018 5 10 1 0 0 0 | |
| 38019 6 18 1 0 0 0 | |
| 38020 7 8 1 0 0 0 | |
| 38021 7 25 1 0 0 0 | |
| 38022 7 26 1 0 0 0 | |
| 38023 8 9 1 0 0 0 | |
| 38024 8 27 1 0 0 0 | |
| 38025 8 28 1 0 0 0 | |
| 38026 9 10 1 0 0 0 | |
| 38027 9 11 1 0 0 0 | |
| 38028 9 29 1 0 0 0 | |
| 38029 10 30 1 0 0 0 | |
| 38030 10 31 1 0 0 0 | |
| 38031 11 12 1 0 0 0 | |
| 38032 11 32 1 0 0 0 | |
| 38033 11 33 1 0 0 0 | |
| 38034 12 13 2 0 0 0 | |
| 38035 12 17 1 0 0 0 | |
| 38036 13 14 1 0 0 0 | |
| 38037 13 34 1 0 0 0 | |
| 38038 14 15 2 0 0 0 | |
| 38039 14 35 1 0 0 0 | |
| 38040 15 16 1 0 0 0 | |
| 38041 15 24 1 0 0 0 | |
| 38042 16 17 2 0 0 0 | |
| 38043 16 36 1 0 0 0 | |
| 38044 17 37 1 0 0 0 | |
| 38045 18 38 1 0 0 0 | |
| 38046 18 39 1 0 0 0 | |
| 38047 19 40 1 0 0 0 | |
| 38048 19 41 1 0 0 0 | |
| 38049 20 21 1 0 0 0 | |
| 38050 20 22 1 0 0 0 | |
| 38051 20 23 1 0 0 0 | |
| 38052 20 24 1 0 0 0 | |
| 38053 M END | |
| 38054 > <Name> | |
| 38055 20-5i | |
| 38056 | |
| 38057 > <Family> | |
| 38058 H.1 | |
| 38059 | |
| 38060 > <PC_uM> | |
| 38061 0.580000 | |
| 38062 | |
| 38063 > <TG_uM> | |
| 38064 0.073000 | |
| 38065 | |
| 38066 > <RL_uM> | |
| 38067 0.170000 | |
| 38068 | |
| 38069 > <set> | |
| 38070 1 | |
| 38071 | |
| 38072 $$$$ | |
| 38073 20-5j | |
| 38074 Cerius2 12180216033D 1 1.00000 | |
| 38075 Structure written by MMmdl. | |
| 38076 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 38077 -1.8395 0.0096 3.2212 N 0 0 0 0 0 0 | |
| 38078 -1.5692 -1.2878 3.3613 C 0 0 0 0 0 0 | |
| 38079 -0.4002 -1.8492 3.0551 N 0 0 0 0 0 0 | |
| 38080 0.5649 -1.0443 2.5552 C 0 0 0 0 0 0 | |
| 38081 0.3732 0.3121 2.3577 C 0 0 0 0 0 0 | |
| 38082 -0.8646 0.8001 2.7461 C 0 0 0 0 0 0 | |
| 38083 1.8478 -1.7299 2.1743 C 0 0 0 0 0 0 | |
| 38084 3.0103 -0.7878 1.8752 C 0 0 0 0 0 0 | |
| 38085 2.6158 0.4825 1.1145 C 0 0 0 0 0 0 | |
| 38086 1.4575 1.2042 1.8226 C 0 0 0 0 0 0 | |
| 38087 2.4335 0.3203 -0.4149 C 0 0 0 0 0 0 | |
| 38088 1.3432 -0.5925 -0.9361 C 0 0 0 0 0 0 | |
| 38089 0.0231 -0.1027 -1.0176 C 0 0 0 0 0 0 | |
| 38090 -1.0136 -0.9052 -1.4929 C 0 0 0 0 0 0 | |
| 38091 -0.7262 -2.2012 -1.9154 C 0 0 0 0 0 0 | |
| 38092 0.5787 -2.6990 -1.8592 C 0 0 0 0 0 0 | |
| 38093 1.6192 -1.9039 -1.3723 C 0 0 0 0 0 0 | |
| 38094 -1.2004 2.1310 2.5977 N 0 0 0 0 0 0 | |
| 38095 -2.5482 -2.0940 3.8543 N 0 0 0 0 0 0 | |
| 38096 2.9242 -2.3106 -1.2771 O 0 0 0 0 0 0 | |
| 38097 3.2246 -3.6513 -1.6585 C 0 0 0 0 0 0 | |
| 38098 -2.3268 -0.5415 -1.6047 O 0 0 0 0 0 0 | |
| 38099 -2.6907 0.7247 -1.0572 C 0 0 0 0 0 0 | |
| 38100 1.6477 -2.3716 1.3123 H 0 0 0 0 0 0 | |
| 38101 2.1451 -2.4021 2.9890 H 0 0 0 0 0 0 | |
| 38102 3.8045 -1.3283 1.3473 H 0 0 0 0 0 0 | |
| 38103 3.4456 -0.4777 2.8358 H 0 0 0 0 0 0 | |
| 38104 3.4778 1.1625 1.1974 H 0 0 0 0 0 0 | |
| 38105 1.8717 1.7456 2.6845 H 0 0 0 0 0 0 | |
| 38106 1.0395 1.9621 1.1498 H 0 0 0 0 0 0 | |
| 38107 3.3973 0.0137 -0.8422 H 0 0 0 0 0 0 | |
| 38108 2.2642 1.3163 -0.8493 H 0 0 0 0 0 0 | |
| 38109 -0.1679 0.9209 -0.7055 H 0 0 0 0 0 0 | |
| 38110 -1.5226 -2.8391 -2.2956 H 0 0 0 0 0 0 | |
| 38111 0.7425 -3.7158 -2.2055 H 0 0 0 0 0 0 | |
| 38112 -0.4933 2.8353 2.7785 H 0 0 0 0 0 0 | |
| 38113 -2.1337 2.3784 2.9122 H 0 0 0 0 0 0 | |
| 38114 -2.3704 -3.0802 3.9715 H 0 0 0 0 0 0 | |
| 38115 -3.4444 -1.6998 4.0979 H 0 0 0 0 0 0 | |
| 38116 4.2953 -3.8099 -1.4982 H 0 0 0 0 0 0 | |
| 38117 3.0191 -3.8128 -2.7217 H 0 0 0 0 0 0 | |
| 38118 2.6840 -4.3693 -1.0332 H 0 0 0 0 0 0 | |
| 38119 -3.7731 0.8373 -1.1717 H 0 0 0 0 0 0 | |
| 38120 -2.2105 1.5415 -1.6054 H 0 0 0 0 0 0 | |
| 38121 -2.4619 0.7728 0.0118 H 0 0 0 0 0 0 | |
| 38122 1 2 2 0 0 0 | |
| 38123 1 6 1 0 0 0 | |
| 38124 2 3 1 0 0 0 | |
| 38125 2 19 1 0 0 0 | |
| 38126 3 4 2 0 0 0 | |
| 38127 4 5 1 0 0 0 | |
| 38128 4 7 1 0 0 0 | |
| 38129 5 6 2 0 0 0 | |
| 38130 5 10 1 0 0 0 | |
| 38131 6 18 1 0 0 0 | |
| 38132 7 8 1 0 0 0 | |
| 38133 7 24 1 0 0 0 | |
| 38134 7 25 1 0 0 0 | |
| 38135 8 9 1 0 0 0 | |
| 38136 8 26 1 0 0 0 | |
| 38137 8 27 1 0 0 0 | |
| 38138 9 10 1 0 0 0 | |
| 38139 9 11 1 0 0 0 | |
| 38140 9 28 1 0 0 0 | |
| 38141 10 29 1 0 0 0 | |
| 38142 10 30 1 0 0 0 | |
| 38143 11 12 1 0 0 0 | |
| 38144 11 31 1 0 0 0 | |
| 38145 11 32 1 0 0 0 | |
| 38146 12 13 2 0 0 0 | |
| 38147 12 17 1 0 0 0 | |
| 38148 13 14 1 0 0 0 | |
| 38149 13 33 1 0 0 0 | |
| 38150 14 15 2 0 0 0 | |
| 38151 14 22 1 0 0 0 | |
| 38152 15 16 1 0 0 0 | |
| 38153 15 34 1 0 0 0 | |
| 38154 16 17 2 0 0 0 | |
| 38155 16 35 1 0 0 0 | |
| 38156 17 20 1 0 0 0 | |
| 38157 18 36 1 0 0 0 | |
| 38158 18 37 1 0 0 0 | |
| 38159 19 38 1 0 0 0 | |
| 38160 19 39 1 0 0 0 | |
| 38161 20 21 1 0 0 0 | |
| 38162 21 40 1 0 0 0 | |
| 38163 21 41 1 0 0 0 | |
| 38164 21 42 1 0 0 0 | |
| 38165 22 23 1 0 0 0 | |
| 38166 23 43 1 0 0 0 | |
| 38167 23 44 1 0 0 0 | |
| 38168 23 45 1 0 0 0 | |
| 38169 M END | |
| 38170 > <Name> | |
| 38171 20-5j | |
| 38172 | |
| 38173 > <Family> | |
| 38174 H.1 | |
| 38175 | |
| 38176 > <PC_uM> | |
| 38177 0.057000 | |
| 38178 | |
| 38179 > <TG_uM> | |
| 38180 0.021000 | |
| 38181 | |
| 38182 > <RL_uM> | |
| 38183 0.034000 | |
| 38184 | |
| 38185 > <set> | |
| 38186 0 | |
| 38187 | |
| 38188 $$$$ | |
| 38189 20-5k | |
| 38190 Cerius2 12180216033D 1 1.00000 | |
| 38191 Structure written by MMmdl. | |
| 38192 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 38193 -2.0185 0.9318 2.8828 N 0 0 0 0 0 0 | |
| 38194 -1.8956 -0.3811 3.0741 C 0 0 0 0 0 0 | |
| 38195 -0.7458 -1.0481 2.9890 N 0 0 0 0 0 0 | |
| 38196 0.3622 -0.3403 2.6714 C 0 0 0 0 0 0 | |
| 38197 0.3337 1.0243 2.4390 C 0 0 0 0 0 0 | |
| 38198 -0.9064 1.6253 2.5902 C 0 0 0 0 0 0 | |
| 38199 1.6250 -1.1450 2.5359 C 0 0 0 0 0 0 | |
| 38200 2.9016 -0.3155 2.4442 C 0 0 0 0 0 0 | |
| 38201 2.7657 0.9683 1.6172 C 0 0 0 0 0 0 | |
| 38202 1.5771 1.8068 2.1156 C 0 0 0 0 0 0 | |
| 38203 2.8290 0.7759 0.0822 C 0 0 0 0 0 0 | |
| 38204 1.6575 0.1371 -0.6226 C 0 0 0 0 0 0 | |
| 38205 0.5447 0.9004 -0.9901 C 0 0 0 0 0 0 | |
| 38206 -0.5459 0.3131 -1.6357 C 0 0 0 0 0 0 | |
| 38207 -0.5377 -1.0512 -1.9345 C 0 0 0 0 0 0 | |
| 38208 0.5860 -1.8287 -1.5922 C 0 0 0 0 0 0 | |
| 38209 1.6774 -1.2263 -0.9518 C 0 0 0 0 0 0 | |
| 38210 -1.0895 2.9779 2.3859 N 0 0 0 0 0 0 | |
| 38211 -3.0157 -1.0897 3.3845 N 0 0 0 0 0 0 | |
| 38212 0.5208 -3.1595 -1.9294 O 0 0 0 0 0 0 | |
| 38213 1.5825 -3.9978 -1.4797 C 0 0 0 0 0 0 | |
| 38214 -1.5658 -1.7171 -2.5568 O 0 0 0 0 0 0 | |
| 38215 -2.7394 -0.9657 -2.8606 C 0 0 0 0 0 0 | |
| 38216 1.5300 -1.7885 1.6574 H 0 0 0 0 0 0 | |
| 38217 1.7092 -1.8206 3.3966 H 0 0 0 0 0 0 | |
| 38218 3.7233 -0.9362 2.0688 H 0 0 0 0 0 0 | |
| 38219 3.1859 -0.0238 3.4652 H 0 0 0 0 0 0 | |
| 38220 3.6657 1.5611 1.8407 H 0 0 0 0 0 0 | |
| 38221 1.8811 2.3088 3.0446 H 0 0 0 0 0 0 | |
| 38222 1.3648 2.5993 1.3898 H 0 0 0 0 0 0 | |
| 38223 3.7378 0.2077 -0.1602 H 0 0 0 0 0 0 | |
| 38224 2.9932 1.7601 -0.3797 H 0 0 0 0 0 0 | |
| 38225 0.5123 1.9680 -0.7758 H 0 0 0 0 0 0 | |
| 38226 -1.3837 0.9562 -1.8912 H 0 0 0 0 0 0 | |
| 38227 2.5604 -1.8030 -0.6878 H 0 0 0 0 0 0 | |
| 38228 -0.3658 3.6216 2.6873 H 0 0 0 0 0 0 | |
| 38229 -2.0387 3.3127 2.5210 H 0 0 0 0 0 0 | |
| 38230 -2.9477 -2.0833 3.5471 H 0 0 0 0 0 0 | |
| 38231 -3.9006 -0.6121 3.4710 H 0 0 0 0 0 0 | |
| 38232 1.3455 -5.0234 -1.7789 H 0 0 0 0 0 0 | |
| 38233 1.6651 -3.9798 -0.3880 H 0 0 0 0 0 0 | |
| 38234 2.5284 -3.7224 -1.9574 H 0 0 0 0 0 0 | |
| 38235 -3.1923 -0.5540 -1.9525 H 0 0 0 0 0 0 | |
| 38236 -3.4638 -1.6490 -3.3140 H 0 0 0 0 0 0 | |
| 38237 -2.5221 -0.1792 -3.5905 H 0 0 0 0 0 0 | |
| 38238 1 2 2 0 0 0 | |
| 38239 1 6 1 0 0 0 | |
| 38240 2 3 1 0 0 0 | |
| 38241 2 19 1 0 0 0 | |
| 38242 3 4 2 0 0 0 | |
| 38243 4 5 1 0 0 0 | |
| 38244 4 7 1 0 0 0 | |
| 38245 5 6 2 0 0 0 | |
| 38246 5 10 1 0 0 0 | |
| 38247 6 18 1 0 0 0 | |
| 38248 7 8 1 0 0 0 | |
| 38249 7 24 1 0 0 0 | |
| 38250 7 25 1 0 0 0 | |
| 38251 8 9 1 0 0 0 | |
| 38252 8 26 1 0 0 0 | |
| 38253 8 27 1 0 0 0 | |
| 38254 9 10 1 0 0 0 | |
| 38255 9 11 1 0 0 0 | |
| 38256 9 28 1 0 0 0 | |
| 38257 10 29 1 0 0 0 | |
| 38258 10 30 1 0 0 0 | |
| 38259 11 12 1 0 0 0 | |
| 38260 11 31 1 0 0 0 | |
| 38261 11 32 1 0 0 0 | |
| 38262 12 13 2 0 0 0 | |
| 38263 12 17 1 0 0 0 | |
| 38264 13 14 1 0 0 0 | |
| 38265 13 33 1 0 0 0 | |
| 38266 14 15 2 0 0 0 | |
| 38267 14 34 1 0 0 0 | |
| 38268 15 16 1 0 0 0 | |
| 38269 15 22 1 0 0 0 | |
| 38270 16 17 2 0 0 0 | |
| 38271 16 20 1 0 0 0 | |
| 38272 17 35 1 0 0 0 | |
| 38273 18 36 1 0 0 0 | |
| 38274 18 37 1 0 0 0 | |
| 38275 19 38 1 0 0 0 | |
| 38276 19 39 1 0 0 0 | |
| 38277 20 21 1 0 0 0 | |
| 38278 21 40 1 0 0 0 | |
| 38279 21 41 1 0 0 0 | |
| 38280 21 42 1 0 0 0 | |
| 38281 22 23 1 0 0 0 | |
| 38282 23 43 1 0 0 0 | |
| 38283 23 44 1 0 0 0 | |
| 38284 23 45 1 0 0 0 | |
| 38285 M END | |
| 38286 > <Name> | |
| 38287 20-5k | |
| 38288 | |
| 38289 > <Family> | |
| 38290 H.1 | |
| 38291 | |
| 38292 > <PC_uM> | |
| 38293 0.100000 | |
| 38294 | |
| 38295 > <TG_uM> | |
| 38296 0.023000 | |
| 38297 | |
| 38298 > <RL_uM> | |
| 38299 0.063000 | |
| 38300 | |
| 38301 > <set> | |
| 38302 1 | |
| 38303 | |
| 38304 $$$$ | |
| 38305 20-5l | |
| 38306 Cerius2 12180216033D 1 1.00000 | |
| 38307 Structure written by MMmdl. | |
| 38308 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 38309 -1.7747 0.8342 3.7903 N 0 0 0 0 0 0 | |
| 38310 -1.5925 -0.4804 3.9111 C 0 0 0 0 0 0 | |
| 38311 -0.4852 -1.1224 3.5415 N 0 0 0 0 0 0 | |
| 38312 0.5091 -0.3857 2.9956 C 0 0 0 0 0 0 | |
| 38313 0.4063 0.9822 2.8129 C 0 0 0 0 0 0 | |
| 38314 -0.7709 1.5555 3.2677 C 0 0 0 0 0 0 | |
| 38315 1.7172 -1.1596 2.5458 C 0 0 0 0 0 0 | |
| 38316 2.9302 -0.3014 2.1993 C 0 0 0 0 0 0 | |
| 38317 2.5944 1.0002 1.4635 C 0 0 0 0 0 0 | |
| 38318 1.5220 1.7980 2.2230 C 0 0 0 0 0 0 | |
| 38319 2.3351 0.8573 -0.0557 C 0 0 0 0 0 0 | |
| 38320 1.1645 0.0270 -0.5272 C 0 0 0 0 0 0 | |
| 38321 -0.1346 0.5604 -0.5368 C 0 0 0 0 0 0 | |
| 38322 -1.2178 -0.2028 -0.9782 C 0 0 0 0 0 0 | |
| 38323 -0.9808 -1.5034 -1.4536 C 0 0 0 0 0 0 | |
| 38324 0.3084 -2.0615 -1.4469 C 0 0 0 0 0 0 | |
| 38325 1.3754 -1.2824 -0.9942 C 0 0 0 0 0 0 | |
| 38326 -1.0172 2.9081 3.1402 N 0 0 0 0 0 0 | |
| 38327 -2.6008 -1.2174 4.4512 N 0 0 0 0 0 0 | |
| 38328 0.4122 -3.3523 -1.8977 O 0 0 0 0 0 0 | |
| 38329 1.7027 -3.9571 -1.8511 C 0 0 0 0 0 0 | |
| 38330 -2.0468 -2.2736 -1.8701 O 0 0 0 0 0 0 | |
| 38331 -2.2550 -2.0919 -3.2753 C 0 0 0 0 0 0 | |
| 38332 -2.5212 0.2228 -1.0017 O 0 0 0 0 0 0 | |
| 38333 -2.8073 1.4718 -0.3761 C 0 0 0 0 0 0 | |
| 38334 1.4293 -1.7728 1.6876 H 0 0 0 0 0 0 | |
| 38335 2.0026 -1.8623 3.3387 H 0 0 0 0 0 0 | |
| 38336 3.6566 -0.8942 1.6309 H 0 0 0 0 0 0 | |
| 38337 3.4309 -0.0320 3.1401 H 0 0 0 0 0 0 | |
| 38338 3.5057 1.6161 1.5098 H 0 0 0 0 0 0 | |
| 38339 2.0124 2.3109 3.0620 H 0 0 0 0 0 0 | |
| 38340 1.1237 2.5816 1.5677 H 0 0 0 0 0 0 | |
| 38341 3.2494 0.4598 -0.5184 H 0 0 0 0 0 0 | |
| 38342 2.2271 1.8615 -0.4893 H 0 0 0 0 0 0 | |
| 38343 -0.2743 1.5834 -0.1971 H 0 0 0 0 0 0 | |
| 38344 2.3905 -1.6724 -0.9858 H 0 0 0 0 0 0 | |
| 38345 -0.2522 3.5586 3.2846 H 0 0 0 0 0 0 | |
| 38346 -1.9122 3.2206 3.5041 H 0 0 0 0 0 0 | |
| 38347 -2.4876 -2.2140 4.5595 H 0 0 0 0 0 0 | |
| 38348 -3.4514 -0.7610 4.7446 H 0 0 0 0 0 0 | |
| 38349 1.6016 -4.9838 -2.2155 H 0 0 0 0 0 0 | |
| 38350 2.0800 -4.0034 -0.8242 H 0 0 0 0 0 0 | |
| 38351 2.4042 -3.4367 -2.5112 H 0 0 0 0 0 0 | |
| 38352 -2.5021 -1.0507 -3.5092 H 0 0 0 0 0 0 | |
| 38353 -3.1044 -2.7159 -3.5690 H 0 0 0 0 0 0 | |
| 38354 -1.3814 -2.4148 -3.8518 H 0 0 0 0 0 0 | |
| 38355 -2.5123 1.4634 0.6775 H 0 0 0 0 0 0 | |
| 38356 -3.8902 1.6231 -0.4172 H 0 0 0 0 0 0 | |
| 38357 -2.3352 2.2982 -0.9169 H 0 0 0 0 0 0 | |
| 38358 1 2 2 0 0 0 | |
| 38359 1 6 1 0 0 0 | |
| 38360 2 3 1 0 0 0 | |
| 38361 2 19 1 0 0 0 | |
| 38362 3 4 2 0 0 0 | |
| 38363 4 5 1 0 0 0 | |
| 38364 4 7 1 0 0 0 | |
| 38365 5 6 2 0 0 0 | |
| 38366 5 10 1 0 0 0 | |
| 38367 6 18 1 0 0 0 | |
| 38368 7 8 1 0 0 0 | |
| 38369 7 26 1 0 0 0 | |
| 38370 7 27 1 0 0 0 | |
| 38371 8 9 1 0 0 0 | |
| 38372 8 28 1 0 0 0 | |
| 38373 8 29 1 0 0 0 | |
| 38374 9 10 1 0 0 0 | |
| 38375 9 11 1 0 0 0 | |
| 38376 9 30 1 0 0 0 | |
| 38377 10 31 1 0 0 0 | |
| 38378 10 32 1 0 0 0 | |
| 38379 11 12 1 0 0 0 | |
| 38380 11 33 1 0 0 0 | |
| 38381 11 34 1 0 0 0 | |
| 38382 12 13 2 0 0 0 | |
| 38383 12 17 1 0 0 0 | |
| 38384 13 14 1 0 0 0 | |
| 38385 13 35 1 0 0 0 | |
| 38386 14 15 2 0 0 0 | |
| 38387 14 24 1 0 0 0 | |
| 38388 15 16 1 0 0 0 | |
| 38389 15 22 1 0 0 0 | |
| 38390 16 17 2 0 0 0 | |
| 38391 16 20 1 0 0 0 | |
| 38392 17 36 1 0 0 0 | |
| 38393 18 37 1 0 0 0 | |
| 38394 18 38 1 0 0 0 | |
| 38395 19 39 1 0 0 0 | |
| 38396 19 40 1 0 0 0 | |
| 38397 20 21 1 0 0 0 | |
| 38398 21 41 1 0 0 0 | |
| 38399 21 42 1 0 0 0 | |
| 38400 21 43 1 0 0 0 | |
| 38401 22 23 1 0 0 0 | |
| 38402 23 44 1 0 0 0 | |
| 38403 23 45 1 0 0 0 | |
| 38404 23 46 1 0 0 0 | |
| 38405 24 25 1 0 0 0 | |
| 38406 25 47 1 0 0 0 | |
| 38407 25 48 1 0 0 0 | |
| 38408 25 49 1 0 0 0 | |
| 38409 M END | |
| 38410 > <Name> | |
| 38411 20-5l | |
| 38412 | |
| 38413 > <Family> | |
| 38414 H.1 | |
| 38415 | |
| 38416 > <PC_uM> | |
| 38417 0.091000 | |
| 38418 | |
| 38419 > <TG_uM> | |
| 38420 0.024000 | |
| 38421 | |
| 38422 > <RL_uM> | |
| 38423 0.038000 | |
| 38424 | |
| 38425 > <set> | |
| 38426 0 | |
| 38427 | |
| 38428 $$$$ | |
| 38429 20-5m | |
| 38430 Cerius2 12180216033D 1 1.00000 | |
| 38431 Structure written by MMmdl. | |
| 38432 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 38433 -2.0787 0.6320 2.2711 N 0 0 0 0 0 0 | |
| 38434 -2.0791 -0.6682 2.5641 C 0 0 0 0 0 0 | |
| 38435 -0.9878 -1.4319 2.5946 N 0 0 0 0 0 0 | |
| 38436 0.1919 -0.8439 2.2919 C 0 0 0 0 0 0 | |
| 38437 0.2913 0.4953 1.9562 C 0 0 0 0 0 0 | |
| 38438 -0.8978 1.2067 1.9937 C 0 0 0 0 0 0 | |
| 38439 1.3880 -1.7549 2.2918 C 0 0 0 0 0 0 | |
| 38440 2.7337 -1.0394 2.2248 C 0 0 0 0 0 0 | |
| 38441 2.7558 0.1813 1.2984 C 0 0 0 0 0 0 | |
| 38442 1.6087 1.1462 1.6397 C 0 0 0 0 0 0 | |
| 38443 2.9070 -0.1333 -0.2095 C 0 0 0 0 0 0 | |
| 38444 1.8012 -0.8765 -0.9168 C 0 0 0 0 0 0 | |
| 38445 0.6569 -0.2065 -1.3671 C 0 0 0 0 0 0 | |
| 38446 -0.3627 -0.9003 -2.0241 C 0 0 0 0 0 0 | |
| 38447 -0.2459 -2.2727 -2.2525 C 0 0 0 0 0 0 | |
| 38448 0.9005 -2.9504 -1.8271 C 0 0 0 0 0 0 | |
| 38449 1.9195 -2.2522 -1.1687 C 0 0 0 0 0 0 | |
| 38450 -0.9519 2.5498 1.6793 N 0 0 0 0 0 0 | |
| 38451 -3.2707 -1.2558 2.8582 N 0 0 0 0 0 0 | |
| 38452 1.1196 -4.6471 -2.0807 Cl 0 0 0 0 0 0 | |
| 38453 -1.5443 -3.0704 -3.0690 Cl 0 0 0 0 0 0 | |
| 38454 1.2875 -2.4512 1.4550 H 0 0 0 0 0 0 | |
| 38455 1.3650 -2.3691 3.2009 H 0 0 0 0 0 0 | |
| 38456 3.5214 -1.7511 1.9505 H 0 0 0 0 0 0 | |
| 38457 2.9805 -0.6926 3.2382 H 0 0 0 0 0 0 | |
| 38458 3.6816 0.7254 1.5407 H 0 0 0 0 0 0 | |
| 38459 1.8997 1.7157 2.5333 H 0 0 0 0 0 0 | |
| 38460 1.4965 1.8745 0.8280 H 0 0 0 0 0 0 | |
| 38461 3.8438 -0.6906 -0.3489 H 0 0 0 0 0 0 | |
| 38462 3.0698 0.8110 -0.7480 H 0 0 0 0 0 0 | |
| 38463 0.5460 0.8661 -1.2126 H 0 0 0 0 0 0 | |
| 38464 -1.2452 -0.3577 -2.3564 H 0 0 0 0 0 0 | |
| 38465 2.8102 -2.7861 -0.8404 H 0 0 0 0 0 0 | |
| 38466 -0.1919 3.1521 1.9770 H 0 0 0 0 0 0 | |
| 38467 -1.8742 2.9711 1.7352 H 0 0 0 0 0 0 | |
| 38468 -3.2997 -2.2387 3.0839 H 0 0 0 0 0 0 | |
| 38469 -4.1162 -0.7054 2.8445 H 0 0 0 0 0 0 | |
| 38470 1 2 2 0 0 0 | |
| 38471 1 6 1 0 0 0 | |
| 38472 2 3 1 0 0 0 | |
| 38473 2 19 1 0 0 0 | |
| 38474 3 4 2 0 0 0 | |
| 38475 4 5 1 0 0 0 | |
| 38476 4 7 1 0 0 0 | |
| 38477 5 6 2 0 0 0 | |
| 38478 5 10 1 0 0 0 | |
| 38479 6 18 1 0 0 0 | |
| 38480 7 8 1 0 0 0 | |
| 38481 7 22 1 0 0 0 | |
| 38482 7 23 1 0 0 0 | |
| 38483 8 9 1 0 0 0 | |
| 38484 8 24 1 0 0 0 | |
| 38485 8 25 1 0 0 0 | |
| 38486 9 10 1 0 0 0 | |
| 38487 9 11 1 0 0 0 | |
| 38488 9 26 1 0 0 0 | |
| 38489 10 27 1 0 0 0 | |
| 38490 10 28 1 0 0 0 | |
| 38491 11 12 1 0 0 0 | |
| 38492 11 29 1 0 0 0 | |
| 38493 11 30 1 0 0 0 | |
| 38494 12 13 2 0 0 0 | |
| 38495 12 17 1 0 0 0 | |
| 38496 13 14 1 0 0 0 | |
| 38497 13 31 1 0 0 0 | |
| 38498 14 15 2 0 0 0 | |
| 38499 14 32 1 0 0 0 | |
| 38500 15 16 1 0 0 0 | |
| 38501 15 21 1 0 0 0 | |
| 38502 16 17 2 0 0 0 | |
| 38503 16 20 1 0 0 0 | |
| 38504 17 33 1 0 0 0 | |
| 38505 18 34 1 0 0 0 | |
| 38506 18 35 1 0 0 0 | |
| 38507 19 36 1 0 0 0 | |
| 38508 19 37 1 0 0 0 | |
| 38509 M END | |
| 38510 > <Name> | |
| 38511 20-5m | |
| 38512 | |
| 38513 > <Family> | |
| 38514 H.1 | |
| 38515 | |
| 38516 > <PC_uM> | |
| 38517 15.000000 | |
| 38518 | |
| 38519 > <TG_uM> | |
| 38520 2.600000 | |
| 38521 | |
| 38522 > <RL_uM> | |
| 38523 7.300000 | |
| 38524 | |
| 38525 > <set> | |
| 38526 1 | |
| 38527 | |
| 38528 $$$$ | |
| 38529 20-9a | |
| 38530 Cerius2 12180216033D 1 1.00000 | |
| 38531 Structure written by MMmdl. | |
| 38532 30 31 0 0 0 0 0 0 0 0999 V2000 | |
| 38533 -2.7926 0.2852 -0.2836 N 0 0 0 0 0 0 | |
| 38534 -2.7679 -1.0408 -0.1456 C 0 0 0 0 0 0 | |
| 38535 -1.6593 -1.7565 0.0400 N 0 0 0 0 0 0 | |
| 38536 -0.4876 -1.0841 0.0828 C 0 0 0 0 0 0 | |
| 38537 -0.4135 0.2968 -0.0244 C 0 0 0 0 0 0 | |
| 38538 -1.6247 0.9436 -0.2105 C 0 0 0 0 0 0 | |
| 38539 0.7437 -1.9240 0.3044 C 0 0 0 0 0 0 | |
| 38540 2.0368 -1.2137 -0.0909 C 0 0 0 0 0 0 | |
| 38541 2.0718 0.1872 0.5287 C 0 0 0 0 0 0 | |
| 38542 0.9054 1.0262 -0.0241 C 0 0 0 0 0 0 | |
| 38543 3.4346 0.8837 0.3619 C 0 0 0 0 0 0 | |
| 38544 3.9184 1.0595 -1.0708 C 0 0 0 0 0 0 | |
| 38545 -1.7012 2.3060 -0.4161 N 0 0 0 0 0 0 | |
| 38546 -3.9510 -1.7105 -0.2012 N 0 0 0 0 0 0 | |
| 38547 0.6578 -2.8583 -0.2627 H 0 0 0 0 0 0 | |
| 38548 0.7828 -2.1901 1.3680 H 0 0 0 0 0 0 | |
| 38549 2.0945 -1.1486 -1.1846 H 0 0 0 0 0 0 | |
| 38550 2.8945 -1.8079 0.2452 H 0 0 0 0 0 0 | |
| 38551 1.9136 0.0746 1.6117 H 0 0 0 0 0 0 | |
| 38552 0.8281 1.9373 0.5811 H 0 0 0 0 0 0 | |
| 38553 1.1083 1.3290 -1.0577 H 0 0 0 0 0 0 | |
| 38554 4.1910 0.3079 0.9100 H 0 0 0 0 0 0 | |
| 38555 3.3920 1.8696 0.8412 H 0 0 0 0 0 0 | |
| 38556 4.8930 1.5591 -1.0734 H 0 0 0 0 0 0 | |
| 38557 3.2328 1.6757 -1.6585 H 0 0 0 0 0 0 | |
| 38558 4.0423 0.0969 -1.5750 H 0 0 0 0 0 0 | |
| 38559 -1.0823 2.9179 0.1045 H 0 0 0 0 0 0 | |
| 38560 -2.6398 2.6709 -0.5500 H 0 0 0 0 0 0 | |
| 38561 -3.9614 -2.7147 -0.1024 H 0 0 0 0 0 0 | |
| 38562 -4.8090 -1.1988 -0.3435 H 0 0 0 0 0 0 | |
| 38563 1 2 2 0 0 0 | |
| 38564 1 6 1 0 0 0 | |
| 38565 2 3 1 0 0 0 | |
| 38566 2 14 1 0 0 0 | |
| 38567 3 4 2 0 0 0 | |
| 38568 4 5 1 0 0 0 | |
| 38569 4 7 1 0 0 0 | |
| 38570 5 6 2 0 0 0 | |
| 38571 5 10 1 0 0 0 | |
| 38572 6 13 1 0 0 0 | |
| 38573 7 8 1 0 0 0 | |
| 38574 7 15 1 0 0 0 | |
| 38575 7 16 1 0 0 0 | |
| 38576 8 9 1 0 0 0 | |
| 38577 8 17 1 0 0 0 | |
| 38578 8 18 1 0 0 0 | |
| 38579 9 10 1 0 0 0 | |
| 38580 9 11 1 0 0 0 | |
| 38581 9 19 1 0 0 0 | |
| 38582 10 20 1 0 0 0 | |
| 38583 10 21 1 0 0 0 | |
| 38584 11 12 1 0 0 0 | |
| 38585 11 22 1 0 0 0 | |
| 38586 11 23 1 0 0 0 | |
| 38587 12 24 1 0 0 0 | |
| 38588 12 25 1 0 0 0 | |
| 38589 12 26 1 0 0 0 | |
| 38590 13 27 1 0 0 0 | |
| 38591 13 28 1 0 0 0 | |
| 38592 14 29 1 0 0 0 | |
| 38593 14 30 1 0 0 0 | |
| 38594 M END | |
| 38595 > <Name> | |
| 38596 20-9a | |
| 38597 | |
| 38598 > <Family> | |
| 38599 H.2 | |
| 38600 | |
| 38601 > <PC_uM> | |
| 38602 6.900000 | |
| 38603 | |
| 38604 > <TG_uM> | |
| 38605 1.100000 | |
| 38606 | |
| 38607 > <RL_uM> | |
| 38608 3.000000 | |
| 38609 | |
| 38610 > <set> | |
| 38611 1 | |
| 38612 | |
| 38613 $$$$ | |
| 38614 20-9b | |
| 38615 Cerius2 12180216033D 1 1.00000 | |
| 38616 Structure written by MMmdl. | |
| 38617 36 37 0 0 0 0 0 0 0 0999 V2000 | |
| 38618 -2.4570 0.1147 -2.0158 N 0 0 0 0 0 0 | |
| 38619 -2.3723 -1.2148 -1.9747 C 0 0 0 0 0 0 | |
| 38620 -1.2532 -1.8877 -1.7117 N 0 0 0 0 0 0 | |
| 38621 -0.1351 -1.1652 -1.4757 C 0 0 0 0 0 0 | |
| 38622 -0.1284 0.2210 -1.4679 C 0 0 0 0 0 0 | |
| 38623 -1.3456 0.8206 -1.7519 C 0 0 0 0 0 0 | |
| 38624 1.1058 -1.9648 -1.1835 C 0 0 0 0 0 0 | |
| 38625 2.3878 -1.1520 -1.2940 C 0 0 0 0 0 0 | |
| 38626 2.3052 0.2262 -0.6115 C 0 0 0 0 0 0 | |
| 38627 1.1341 1.0137 -1.2468 C 0 0 0 0 0 0 | |
| 38628 2.3461 0.2544 0.9678 C 0 0 0 0 0 0 | |
| 38629 -1.4792 2.1895 -1.8636 N 0 0 0 0 0 0 | |
| 38630 -3.5000 -1.9347 -2.2222 N 0 0 0 0 0 0 | |
| 38631 3.3824 -0.7503 1.5126 C 0 0 0 0 0 0 | |
| 38632 0.9959 -0.0296 1.6512 C 0 0 0 0 0 0 | |
| 38633 2.8003 1.6633 1.4283 C 0 0 0 0 0 0 | |
| 38634 1.1609 -2.8050 -1.8868 H 0 0 0 0 0 0 | |
| 38635 1.0190 -2.4027 -0.1844 H 0 0 0 0 0 0 | |
| 38636 2.5932 -0.9844 -2.3615 H 0 0 0 0 0 0 | |
| 38637 3.2380 -1.7372 -0.9293 H 0 0 0 0 0 0 | |
| 38638 3.2218 0.7493 -0.9257 H 0 0 0 0 0 0 | |
| 38639 0.9235 1.9072 -0.6524 H 0 0 0 0 0 0 | |
| 38640 1.4606 1.3673 -2.2347 H 0 0 0 0 0 0 | |
| 38641 -0.9691 2.7885 -1.2240 H 0 0 0 0 0 0 | |
| 38642 -2.4158 2.5140 -2.0862 H 0 0 0 0 0 0 | |
| 38643 -3.4636 -2.9428 -2.1994 H 0 0 0 0 0 0 | |
| 38644 -4.3642 -1.4556 -2.4267 H 0 0 0 0 0 0 | |
| 38645 3.5204 -0.6312 2.5938 H 0 0 0 0 0 0 | |
| 38646 4.3599 -0.6066 1.0389 H 0 0 0 0 0 0 | |
| 38647 3.0681 -1.7858 1.3456 H 0 0 0 0 0 0 | |
| 38648 1.0927 0.0368 2.7420 H 0 0 0 0 0 0 | |
| 38649 0.6226 -1.0320 1.4346 H 0 0 0 0 0 0 | |
| 38650 0.2289 0.6950 1.3612 H 0 0 0 0 0 0 | |
| 38651 2.8982 1.7109 2.5194 H 0 0 0 0 0 0 | |
| 38652 2.0870 2.4398 1.1356 H 0 0 0 0 0 0 | |
| 38653 3.7755 1.9246 1.0021 H 0 0 0 0 0 0 | |
| 38654 1 2 2 0 0 0 | |
| 38655 1 6 1 0 0 0 | |
| 38656 2 3 1 0 0 0 | |
| 38657 2 13 1 0 0 0 | |
| 38658 3 4 2 0 0 0 | |
| 38659 4 5 1 0 0 0 | |
| 38660 4 7 1 0 0 0 | |
| 38661 5 6 2 0 0 0 | |
| 38662 5 10 1 0 0 0 | |
| 38663 6 12 1 0 0 0 | |
| 38664 7 8 1 0 0 0 | |
| 38665 7 17 1 0 0 0 | |
| 38666 7 18 1 0 0 0 | |
| 38667 8 9 1 0 0 0 | |
| 38668 8 19 1 0 0 0 | |
| 38669 8 20 1 0 0 0 | |
| 38670 9 10 1 0 0 0 | |
| 38671 9 11 1 0 0 0 | |
| 38672 9 21 1 0 0 0 | |
| 38673 10 22 1 0 0 0 | |
| 38674 10 23 1 0 0 0 | |
| 38675 11 14 1 0 0 0 | |
| 38676 11 15 1 0 0 0 | |
| 38677 11 16 1 0 0 0 | |
| 38678 12 24 1 0 0 0 | |
| 38679 12 25 1 0 0 0 | |
| 38680 13 26 1 0 0 0 | |
| 38681 13 27 1 0 0 0 | |
| 38682 14 28 1 0 0 0 | |
| 38683 14 29 1 0 0 0 | |
| 38684 14 30 1 0 0 0 | |
| 38685 15 31 1 0 0 0 | |
| 38686 15 32 1 0 0 0 | |
| 38687 15 33 1 0 0 0 | |
| 38688 16 34 1 0 0 0 | |
| 38689 16 35 1 0 0 0 | |
| 38690 16 36 1 0 0 0 | |
| 38691 M END | |
| 38692 > <Name> | |
| 38693 20-9b | |
| 38694 | |
| 38695 > <Family> | |
| 38696 H.2 | |
| 38697 | |
| 38698 > <PC_uM> | |
| 38699 0.180000 | |
| 38700 | |
| 38701 > <TG_uM> | |
| 38702 0.018000 | |
| 38703 | |
| 38704 > <RL_uM> | |
| 38705 0.065000 | |
| 38706 | |
| 38707 > <set> | |
| 38708 0 | |
| 38709 | |
| 38710 $$$$ | |
| 38711 20-9c | |
| 38712 Cerius2 12180216033D 1 1.00000 | |
| 38713 Structure written by MMmdl. | |
| 38714 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 38715 -2.0595 0.9991 1.7001 N 0 0 0 0 0 0 | |
| 38716 -2.2440 -0.3104 1.8700 C 0 0 0 0 0 0 | |
| 38717 -1.2582 -1.2010 1.9759 N 0 0 0 0 0 0 | |
| 38718 0.0085 -0.7361 1.8971 C 0 0 0 0 0 0 | |
| 38719 0.3003 0.6046 1.7022 C 0 0 0 0 0 0 | |
| 38720 -0.7961 1.4488 1.6407 C 0 0 0 0 0 0 | |
| 38721 1.0958 -1.7747 1.9774 C 0 0 0 0 0 0 | |
| 38722 2.4633 -1.1868 2.3178 C 0 0 0 0 0 0 | |
| 38723 2.7958 0.0243 1.4315 C 0 0 0 0 0 0 | |
| 38724 1.7176 1.1131 1.6248 C 0 0 0 0 0 0 | |
| 38725 3.0947 -0.3922 -0.0071 C 0 0 0 0 0 0 | |
| 38726 -0.6577 2.8074 1.4421 N 0 0 0 0 0 0 | |
| 38727 -3.5224 -0.7710 1.9407 N 0 0 0 0 0 0 | |
| 38728 4.3251 -1.0174 -0.2819 C 0 0 0 0 0 0 | |
| 38729 4.6537 -1.4280 -1.5755 C 0 0 0 0 0 0 | |
| 38730 3.7574 -1.2215 -2.6193 C 0 0 0 0 0 0 | |
| 38731 2.5348 -0.6048 -2.3678 C 0 0 0 0 0 0 | |
| 38732 2.2051 -0.1931 -1.0727 C 0 0 0 0 0 0 | |
| 38733 1.1403 -2.2998 1.0159 H 0 0 0 0 0 0 | |
| 38734 0.8296 -2.5192 2.7373 H 0 0 0 0 0 0 | |
| 38735 3.2282 -1.9678 2.2346 H 0 0 0 0 0 0 | |
| 38736 2.4620 -0.8646 3.3681 H 0 0 0 0 0 0 | |
| 38737 3.7316 0.4675 1.8032 H 0 0 0 0 0 0 | |
| 38738 1.9185 1.6176 2.5803 H 0 0 0 0 0 0 | |
| 38739 1.8124 1.8728 0.8394 H 0 0 0 0 0 0 | |
| 38740 0.1135 3.2913 1.8898 H 0 0 0 0 0 0 | |
| 38741 -1.5265 3.3325 1.4097 H 0 0 0 0 0 0 | |
| 38742 -3.6912 -1.7576 2.0682 H 0 0 0 0 0 0 | |
| 38743 -4.2922 -0.1232 1.8633 H 0 0 0 0 0 0 | |
| 38744 5.0437 -1.1894 0.5198 H 0 0 0 0 0 0 | |
| 38745 5.6112 -1.9096 -1.7662 H 0 0 0 0 0 0 | |
| 38746 4.0107 -1.5407 -3.6285 H 0 0 0 0 0 0 | |
| 38747 1.8312 -0.4424 -3.1829 H 0 0 0 0 0 0 | |
| 38748 1.2381 0.2819 -0.9242 H 0 0 0 0 0 0 | |
| 38749 1 2 2 0 0 0 | |
| 38750 1 6 1 0 0 0 | |
| 38751 2 3 1 0 0 0 | |
| 38752 2 13 1 0 0 0 | |
| 38753 3 4 2 0 0 0 | |
| 38754 4 5 1 0 0 0 | |
| 38755 4 7 1 0 0 0 | |
| 38756 5 6 2 0 0 0 | |
| 38757 5 10 1 0 0 0 | |
| 38758 6 12 1 0 0 0 | |
| 38759 7 8 1 0 0 0 | |
| 38760 7 19 1 0 0 0 | |
| 38761 7 20 1 0 0 0 | |
| 38762 8 9 1 0 0 0 | |
| 38763 8 21 1 0 0 0 | |
| 38764 8 22 1 0 0 0 | |
| 38765 9 10 1 0 0 0 | |
| 38766 9 11 1 0 0 0 | |
| 38767 9 23 1 0 0 0 | |
| 38768 10 24 1 0 0 0 | |
| 38769 10 25 1 0 0 0 | |
| 38770 11 14 2 0 0 0 | |
| 38771 11 18 1 0 0 0 | |
| 38772 12 26 1 0 0 0 | |
| 38773 12 27 1 0 0 0 | |
| 38774 13 28 1 0 0 0 | |
| 38775 13 29 1 0 0 0 | |
| 38776 14 15 1 0 0 0 | |
| 38777 14 30 1 0 0 0 | |
| 38778 15 16 2 0 0 0 | |
| 38779 15 31 1 0 0 0 | |
| 38780 16 17 1 0 0 0 | |
| 38781 16 32 1 0 0 0 | |
| 38782 17 18 2 0 0 0 | |
| 38783 17 33 1 0 0 0 | |
| 38784 18 34 1 0 0 0 | |
| 38785 M END | |
| 38786 > <Name> | |
| 38787 20-9c | |
| 38788 | |
| 38789 > <Family> | |
| 38790 H.2 | |
| 38791 | |
| 38792 > <PC_uM> | |
| 38793 2.200000 | |
| 38794 | |
| 38795 > <TG_uM> | |
| 38796 1.300000 | |
| 38797 | |
| 38798 > <RL_uM> | |
| 38799 1.900000 | |
| 38800 | |
| 38801 > <set> | |
| 38802 2 | |
| 38803 | |
| 38804 $$$$ | |
| 38805 20-10 | |
| 38806 Cerius2 12180216033D 1 1.00000 | |
| 38807 Structure written by MMmdl. | |
| 38808 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 38809 -2.1310 0.6654 1.4206 N 0 0 0 0 0 0 | |
| 38810 -2.1764 -0.6113 1.8002 C 0 0 0 0 0 0 | |
| 38811 -1.1074 -1.3970 1.9223 N 0 0 0 0 0 0 | |
| 38812 0.0978 -0.8586 1.6270 C 0 0 0 0 0 0 | |
| 38813 0.2454 0.4525 1.2094 C 0 0 0 0 0 0 | |
| 38814 -0.9259 1.1919 1.1518 C 0 0 0 0 0 0 | |
| 38815 1.2689 -1.7955 1.7273 C 0 0 0 0 0 0 | |
| 38816 2.6283 -1.1051 1.7309 C 0 0 0 0 0 0 | |
| 38817 2.7484 0.0564 0.7382 C 0 0 0 0 0 0 | |
| 38818 1.5890 1.0537 0.9034 C 0 0 0 0 0 0 | |
| 38819 3.0511 -0.3445 -0.7222 C 0 0 0 0 0 0 | |
| 38820 -0.9334 2.5110 0.7447 N 0 0 0 0 0 0 | |
| 38821 -3.3930 -1.1492 2.0869 N 0 0 0 0 0 0 | |
| 38822 1.9961 -1.1129 -1.4652 C 0 0 0 0 0 0 | |
| 38823 0.8073 -0.6532 -1.9990 C 0 0 0 0 0 0 | |
| 38824 0.0737 -1.6783 -2.6630 C 0 0 0 0 0 0 | |
| 38825 0.7408 -2.8817 -2.6483 C 0 0 0 0 0 0 | |
| 38826 2.2472 -2.7680 -1.8505 S 0 0 0 0 0 0 | |
| 38827 1.2057 -2.5099 0.9027 H 0 0 0 0 0 0 | |
| 38828 1.1748 -2.3846 2.6483 H 0 0 0 0 0 0 | |
| 38829 3.4223 -1.8428 1.5649 H 0 0 0 0 0 0 | |
| 38830 2.7976 -0.7008 2.7389 H 0 0 0 0 0 0 | |
| 38831 3.6524 0.6092 1.0381 H 0 0 0 0 0 0 | |
| 38832 1.8336 1.7141 1.7471 H 0 0 0 0 0 0 | |
| 38833 1.5297 1.6920 0.0138 H 0 0 0 0 0 0 | |
| 38834 3.9947 -0.9069 -0.7326 H 0 0 0 0 0 0 | |
| 38835 3.2589 0.5699 -1.2956 H 0 0 0 0 0 0 | |
| 38836 -0.1696 3.1148 1.0296 H 0 0 0 0 0 0 | |
| 38837 -1.8459 2.9568 0.7361 H 0 0 0 0 0 0 | |
| 38838 -3.4563 -2.1138 2.3761 H 0 0 0 0 0 0 | |
| 38839 -4.2228 -0.5811 2.0039 H 0 0 0 0 0 0 | |
| 38840 0.4685 0.3739 -1.9144 H 0 0 0 0 0 0 | |
| 38841 -0.8916 -1.5369 -3.1364 H 0 0 0 0 0 0 | |
| 38842 0.4196 -3.8207 -3.0814 H 0 0 0 0 0 0 | |
| 38843 1 2 2 0 0 0 | |
| 38844 1 6 1 0 0 0 | |
| 38845 2 3 1 0 0 0 | |
| 38846 2 13 1 0 0 0 | |
| 38847 3 4 2 0 0 0 | |
| 38848 4 5 1 0 0 0 | |
| 38849 4 7 1 0 0 0 | |
| 38850 5 6 2 0 0 0 | |
| 38851 5 10 1 0 0 0 | |
| 38852 6 12 1 0 0 0 | |
| 38853 7 8 1 0 0 0 | |
| 38854 7 19 1 0 0 0 | |
| 38855 7 20 1 0 0 0 | |
| 38856 8 9 1 0 0 0 | |
| 38857 8 21 1 0 0 0 | |
| 38858 8 22 1 0 0 0 | |
| 38859 9 10 1 0 0 0 | |
| 38860 9 11 1 0 0 0 | |
| 38861 9 23 1 0 0 0 | |
| 38862 10 24 1 0 0 0 | |
| 38863 10 25 1 0 0 0 | |
| 38864 11 14 1 0 0 0 | |
| 38865 11 26 1 0 0 0 | |
| 38866 11 27 1 0 0 0 | |
| 38867 12 28 1 0 0 0 | |
| 38868 12 29 1 0 0 0 | |
| 38869 13 30 1 0 0 0 | |
| 38870 13 31 1 0 0 0 | |
| 38871 14 15 2 0 0 0 | |
| 38872 14 18 1 0 0 0 | |
| 38873 15 16 1 0 0 0 | |
| 38874 15 32 1 0 0 0 | |
| 38875 16 17 2 0 0 0 | |
| 38876 16 33 1 0 0 0 | |
| 38877 17 18 1 0 0 0 | |
| 38878 17 34 1 0 0 0 | |
| 38879 M END | |
| 38880 > <Name> | |
| 38881 20-10 | |
| 38882 | |
| 38883 > <Family> | |
| 38884 H.2 | |
| 38885 | |
| 38886 > <PC_uM> | |
| 38887 0.210000 | |
| 38888 | |
| 38889 > <TG_uM> | |
| 38890 0.062000 | |
| 38891 | |
| 38892 > <RL_uM> | |
| 38893 0.080000 | |
| 38894 | |
| 38895 > <set> | |
| 38896 0 | |
| 38897 | |
| 38898 $$$$ | |
| 38899 20-11 | |
| 38900 Cerius2 12180216033D 1 1.00000 | |
| 38901 Structure written by MMmdl. | |
| 38902 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 38903 -2.1592 0.9553 0.9844 N 0 0 0 0 0 0 | |
| 38904 -2.2365 -0.2695 1.5043 C 0 0 0 0 0 0 | |
| 38905 -1.1817 -1.0237 1.8103 N 0 0 0 0 0 0 | |
| 38906 0.0443 -0.5103 1.5594 C 0 0 0 0 0 0 | |
| 38907 0.2264 0.7456 1.0061 C 0 0 0 0 0 0 | |
| 38908 -0.9357 1.4607 0.7618 C 0 0 0 0 0 0 | |
| 38909 1.2030 -1.4164 1.8712 C 0 0 0 0 0 0 | |
| 38910 2.5608 -0.7226 1.8843 C 0 0 0 0 0 0 | |
| 38911 2.7509 0.3095 0.7672 C 0 0 0 0 0 0 | |
| 38912 1.5921 1.3203 0.7501 C 0 0 0 0 0 0 | |
| 38913 3.1139 -0.2731 -0.6161 C 0 0 0 0 0 0 | |
| 38914 -0.9087 2.7241 0.2060 N 0 0 0 0 0 0 | |
| 38915 -3.4731 -0.7839 1.7447 N 0 0 0 0 0 0 | |
| 38916 2.0769 -1.0904 -1.3329 C 0 0 0 0 0 0 | |
| 38917 2.0963 -2.5230 -1.4230 C 0 0 0 0 0 0 | |
| 38918 1.0407 -3.0276 -2.1495 C 0 0 0 0 0 0 | |
| 38919 0.0325 -1.7888 -2.7526 S 0 0 0 0 0 0 | |
| 38920 1.0153 -0.5758 -2.0558 C 0 0 0 0 0 0 | |
| 38921 1.2033 -2.2357 1.1473 H 0 0 0 0 0 0 | |
| 38922 1.0379 -1.8783 2.8528 H 0 0 0 0 0 0 | |
| 38923 3.3619 -1.4708 1.8632 H 0 0 0 0 0 0 | |
| 38924 2.6625 -0.1978 2.8447 H 0 0 0 0 0 0 | |
| 38925 3.6454 0.8884 1.0445 H 0 0 0 0 0 0 | |
| 38926 1.7755 2.0571 1.5445 H 0 0 0 0 0 0 | |
| 38927 1.6071 1.8713 -0.1978 H 0 0 0 0 0 0 | |
| 38928 4.0218 -0.8818 -0.5055 H 0 0 0 0 0 0 | |
| 38929 3.4029 0.5567 -1.2763 H 0 0 0 0 0 0 | |
| 38930 -0.1733 3.3648 0.4847 H 0 0 0 0 0 0 | |
| 38931 -1.8174 3.1558 0.0668 H 0 0 0 0 0 0 | |
| 38932 -3.5607 -1.7090 2.1381 H 0 0 0 0 0 0 | |
| 38933 -4.2929 -0.2385 1.5245 H 0 0 0 0 0 0 | |
| 38934 2.8479 -3.1563 -0.9629 H 0 0 0 0 0 0 | |
| 38935 0.8175 -4.0668 -2.3558 H 0 0 0 0 0 0 | |
| 38936 0.7579 0.4662 -2.2016 H 0 0 0 0 0 0 | |
| 38937 1 2 2 0 0 0 | |
| 38938 1 6 1 0 0 0 | |
| 38939 2 3 1 0 0 0 | |
| 38940 2 13 1 0 0 0 | |
| 38941 3 4 2 0 0 0 | |
| 38942 4 5 1 0 0 0 | |
| 38943 4 7 1 0 0 0 | |
| 38944 5 6 2 0 0 0 | |
| 38945 5 10 1 0 0 0 | |
| 38946 6 12 1 0 0 0 | |
| 38947 7 8 1 0 0 0 | |
| 38948 7 19 1 0 0 0 | |
| 38949 7 20 1 0 0 0 | |
| 38950 8 9 1 0 0 0 | |
| 38951 8 21 1 0 0 0 | |
| 38952 8 22 1 0 0 0 | |
| 38953 9 10 1 0 0 0 | |
| 38954 9 11 1 0 0 0 | |
| 38955 9 23 1 0 0 0 | |
| 38956 10 24 1 0 0 0 | |
| 38957 10 25 1 0 0 0 | |
| 38958 11 14 1 0 0 0 | |
| 38959 11 26 1 0 0 0 | |
| 38960 11 27 1 0 0 0 | |
| 38961 12 28 1 0 0 0 | |
| 38962 12 29 1 0 0 0 | |
| 38963 13 30 1 0 0 0 | |
| 38964 13 31 1 0 0 0 | |
| 38965 14 15 1 0 0 0 | |
| 38966 14 18 2 0 0 0 | |
| 38967 15 16 2 0 0 0 | |
| 38968 15 32 1 0 0 0 | |
| 38969 16 17 1 0 0 0 | |
| 38970 16 33 1 0 0 0 | |
| 38971 17 18 1 0 0 0 | |
| 38972 18 34 1 0 0 0 | |
| 38973 M END | |
| 38974 > <Name> | |
| 38975 20-11 | |
| 38976 | |
| 38977 > <Family> | |
| 38978 H.2 | |
| 38979 | |
| 38980 > <PC_uM> | |
| 38981 1.700000 | |
| 38982 | |
| 38983 > <TG_uM> | |
| 38984 0.049000 | |
| 38985 | |
| 38986 > <RL_uM> | |
| 38987 0.130000 | |
| 38988 | |
| 38989 > <set> | |
| 38990 1 | |
| 38991 | |
| 38992 $$$$ | |
| 38993 20-12 | |
| 38994 Cerius2 12180216033D 1 1.00000 | |
| 38995 Structure written by MMmdl. | |
| 38996 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 38997 -2.1323 0.5552 1.1527 N 0 0 0 0 0 0 | |
| 38998 -2.1316 -0.6784 1.6558 C 0 0 0 0 0 0 | |
| 38999 -1.0320 -1.3960 1.8811 N 0 0 0 0 0 0 | |
| 39000 0.1567 -0.8346 1.5616 C 0 0 0 0 0 0 | |
| 39001 0.2557 0.4317 1.0136 C 0 0 0 0 0 0 | |
| 39002 -0.9449 1.1087 0.8611 C 0 0 0 0 0 0 | |
| 39003 1.3625 -1.6955 1.8107 C 0 0 0 0 0 0 | |
| 39004 2.7090 -1.0065 1.6199 C 0 0 0 0 0 0 | |
| 39005 2.7514 0.0828 0.5419 C 0 0 0 0 0 0 | |
| 39006 1.5789 1.0592 0.6867 C 0 0 0 0 0 0 | |
| 39007 3.0832 -0.3851 -0.8973 C 0 0 0 0 0 0 | |
| 39008 -1.0001 2.3809 0.3284 N 0 0 0 0 0 0 | |
| 39009 -3.3303 -1.2444 1.9620 N 0 0 0 0 0 0 | |
| 39010 2.1121 -1.1651 -1.7860 C 0 0 0 0 0 0 | |
| 39011 1.5822 -2.3318 -1.1533 O 0 0 0 0 0 0 | |
| 39012 0.3829 -2.6675 -1.8668 C 0 0 0 0 0 0 | |
| 39013 -0.2409 -1.3453 -2.2472 C 0 0 0 0 0 0 | |
| 39014 0.9380 -0.4062 -2.3907 C 0 0 0 0 0 0 | |
| 39015 1.2987 -2.5803 1.1718 H 0 0 0 0 0 0 | |
| 39016 1.3118 -2.0742 2.8399 H 0 0 0 0 0 0 | |
| 39017 3.4921 -1.7557 1.4535 H 0 0 0 0 0 0 | |
| 39018 2.9634 -0.5249 2.5754 H 0 0 0 0 0 0 | |
| 39019 3.6417 0.6815 0.7960 H 0 0 0 0 0 0 | |
| 39020 1.8087 1.7421 1.5170 H 0 0 0 0 0 0 | |
| 39021 1.5147 1.6842 -0.2102 H 0 0 0 0 0 0 | |
| 39022 3.9853 -1.0075 -0.8062 H 0 0 0 0 0 0 | |
| 39023 3.4002 0.5004 -1.4659 H 0 0 0 0 0 0 | |
| 39024 -0.2734 3.0448 0.5732 H 0 0 0 0 0 0 | |
| 39025 -1.9313 2.7800 0.2572 H 0 0 0 0 0 0 | |
| 39026 -3.3582 -2.1764 2.3473 H 0 0 0 0 0 0 | |
| 39027 -4.1820 -0.7265 1.8057 H 0 0 0 0 0 0 | |
| 39028 2.7112 -1.5371 -2.6300 H 0 0 0 0 0 0 | |
| 39029 -0.2669 -3.2755 -1.2317 H 0 0 0 0 0 0 | |
| 39030 0.6595 -3.2501 -2.7525 H 0 0 0 0 0 0 | |
| 39031 -0.8920 -0.9974 -1.4391 H 0 0 0 0 0 0 | |
| 39032 -0.8522 -1.4137 -3.1515 H 0 0 0 0 0 0 | |
| 39033 1.1384 -0.1901 -3.4468 H 0 0 0 0 0 0 | |
| 39034 0.7380 0.5566 -1.9193 H 0 0 0 0 0 0 | |
| 39035 1 2 2 0 0 0 | |
| 39036 1 6 1 0 0 0 | |
| 39037 2 3 1 0 0 0 | |
| 39038 2 13 1 0 0 0 | |
| 39039 3 4 2 0 0 0 | |
| 39040 4 5 1 0 0 0 | |
| 39041 4 7 1 0 0 0 | |
| 39042 5 6 2 0 0 0 | |
| 39043 5 10 1 0 0 0 | |
| 39044 6 12 1 0 0 0 | |
| 39045 7 8 1 0 0 0 | |
| 39046 7 19 1 0 0 0 | |
| 39047 7 20 1 0 0 0 | |
| 39048 8 9 1 0 0 0 | |
| 39049 8 21 1 0 0 0 | |
| 39050 8 22 1 0 0 0 | |
| 39051 9 10 1 0 0 0 | |
| 39052 9 11 1 0 0 0 | |
| 39053 9 23 1 0 0 0 | |
| 39054 10 24 1 0 0 0 | |
| 39055 10 25 1 0 0 0 | |
| 39056 11 14 1 0 0 0 | |
| 39057 11 26 1 0 0 0 | |
| 39058 11 27 1 0 0 0 | |
| 39059 12 28 1 0 0 0 | |
| 39060 12 29 1 0 0 0 | |
| 39061 13 30 1 0 0 0 | |
| 39062 13 31 1 0 0 0 | |
| 39063 14 15 1 0 0 0 | |
| 39064 14 18 1 0 0 0 | |
| 39065 14 32 1 0 0 0 | |
| 39066 15 16 1 0 0 0 | |
| 39067 16 17 1 0 0 0 | |
| 39068 16 33 1 0 0 0 | |
| 39069 16 34 1 0 0 0 | |
| 39070 17 18 1 0 0 0 | |
| 39071 17 35 1 0 0 0 | |
| 39072 17 36 1 0 0 0 | |
| 39073 18 37 1 0 0 0 | |
| 39074 18 38 1 0 0 0 | |
| 39075 M END | |
| 39076 > <Name> | |
| 39077 20-12 | |
| 39078 | |
| 39079 > <Family> | |
| 39080 H.2 | |
| 39081 | |
| 39082 > <PC_uM> | |
| 39083 0.880000 | |
| 39084 | |
| 39085 > <TG_uM> | |
| 39086 0.040000 | |
| 39087 | |
| 39088 > <RL_uM> | |
| 39089 0.270000 | |
| 39090 | |
| 39091 > <set> | |
| 39092 1 | |
| 39093 | |
| 39094 $$$$ | |
| 39095 8-2a | |
| 39096 Cerius2 12180216033D 1 1.00000 | |
| 39097 Structure written by MMmdl. | |
| 39098 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 39099 -4.7270 -0.0002 0.1810 N 0 0 0 0 0 0 | |
| 39100 -4.8258 -1.2947 0.4770 C 0 0 0 0 0 0 | |
| 39101 -3.7936 -2.0702 0.8060 N 0 0 0 0 0 0 | |
| 39102 -2.5754 -1.5006 0.8349 C 0 0 0 0 0 0 | |
| 39103 -2.3324 -0.1561 0.5472 C 0 0 0 0 0 0 | |
| 39104 -3.4962 0.5500 0.2308 C 0 0 0 0 0 0 | |
| 39105 -1.4720 -2.2708 1.1669 C 0 0 0 0 0 0 | |
| 39106 -0.1893 -1.7235 1.2080 C 0 0 0 0 0 0 | |
| 39107 -0.0272 -0.3783 0.9117 C 0 0 0 0 0 0 | |
| 39108 -1.0840 0.4069 0.5834 N 0 0 0 0 0 0 | |
| 39109 1.3467 0.2530 0.9287 C 0 0 0 0 0 0 | |
| 39110 2.2461 -0.0634 -0.6368 S 0 0 0 0 0 0 | |
| 39111 3.6812 0.9653 -0.3830 C 0 0 0 0 0 0 | |
| 39112 4.0070 1.9244 -1.3481 C 0 0 0 0 0 0 | |
| 39113 5.1329 2.7357 -1.1876 C 0 0 0 0 0 0 | |
| 39114 5.9455 2.5869 -0.0658 C 0 0 0 0 0 0 | |
| 39115 5.6357 1.6244 0.8932 C 0 0 0 0 0 0 | |
| 39116 4.5096 0.8127 0.7335 C 0 0 0 0 0 0 | |
| 39117 -3.4317 1.8913 -0.1303 N 0 0 0 0 0 0 | |
| 39118 -6.0591 -1.8653 0.4388 N 0 0 0 0 0 0 | |
| 39119 -1.6049 -3.3258 1.3990 H 0 0 0 0 0 0 | |
| 39120 0.6617 -2.3481 1.4666 H 0 0 0 0 0 0 | |
| 39121 1.9163 -0.1370 1.7788 H 0 0 0 0 0 0 | |
| 39122 1.2418 1.3351 1.0664 H 0 0 0 0 0 0 | |
| 39123 3.3862 2.0544 -2.2334 H 0 0 0 0 0 0 | |
| 39124 5.3757 3.4832 -1.9409 H 0 0 0 0 0 0 | |
| 39125 6.8237 3.2180 0.0590 H 0 0 0 0 0 0 | |
| 39126 6.2747 1.5008 1.7660 H 0 0 0 0 0 0 | |
| 39127 4.3000 0.0568 1.4875 H 0 0 0 0 0 0 | |
| 39128 -2.6763 2.4444 0.2646 H 0 0 0 0 0 0 | |
| 39129 -4.3118 2.3624 -0.3063 H 0 0 0 0 0 0 | |
| 39130 -6.1644 -2.8466 0.6505 H 0 0 0 0 0 0 | |
| 39131 -6.8615 -1.3071 0.1871 H 0 0 0 0 0 0 | |
| 39132 1 2 2 0 0 0 | |
| 39133 1 6 1 0 0 0 | |
| 39134 2 3 1 0 0 0 | |
| 39135 2 20 1 0 0 0 | |
| 39136 3 4 2 0 0 0 | |
| 39137 4 5 1 0 0 0 | |
| 39138 4 7 1 0 0 0 | |
| 39139 5 6 2 0 0 0 | |
| 39140 5 10 1 0 0 0 | |
| 39141 6 19 1 0 0 0 | |
| 39142 7 8 2 0 0 0 | |
| 39143 7 21 1 0 0 0 | |
| 39144 8 9 1 0 0 0 | |
| 39145 8 22 1 0 0 0 | |
| 39146 9 10 2 0 0 0 | |
| 39147 9 11 1 0 0 0 | |
| 39148 11 12 1 0 0 0 | |
| 39149 11 23 1 0 0 0 | |
| 39150 11 24 1 0 0 0 | |
| 39151 12 13 1 0 0 0 | |
| 39152 13 14 2 0 0 0 | |
| 39153 13 18 1 0 0 0 | |
| 39154 14 15 1 0 0 0 | |
| 39155 14 25 1 0 0 0 | |
| 39156 15 16 2 0 0 0 | |
| 39157 15 26 1 0 0 0 | |
| 39158 16 17 1 0 0 0 | |
| 39159 16 27 1 0 0 0 | |
| 39160 17 18 2 0 0 0 | |
| 39161 17 28 1 0 0 0 | |
| 39162 18 29 1 0 0 0 | |
| 39163 19 30 1 0 0 0 | |
| 39164 19 31 1 0 0 0 | |
| 39165 20 32 1 0 0 0 | |
| 39166 20 33 1 0 0 0 | |
| 39167 M END | |
| 39168 > <Name> | |
| 39169 8-2a | |
| 39170 | |
| 39171 > <Family> | |
| 39172 I.1 | |
| 39173 | |
| 39174 > <PC_uM> | |
| 39175 2.000000 | |
| 39176 | |
| 39177 > <TG_uM> | |
| 39178 0.130000 | |
| 39179 | |
| 39180 > <RL_uM> | |
| 39181 0.520000 | |
| 39182 | |
| 39183 > <set> | |
| 39184 2 | |
| 39185 | |
| 39186 $$$$ | |
| 39187 8-2b | |
| 39188 Cerius2 12180216033D 1 1.00000 | |
| 39189 Structure written by MMmdl. | |
| 39190 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 39191 -4.8321 -0.3293 2.7405 N 0 0 0 0 0 0 | |
| 39192 -5.0009 -1.4330 2.0146 C 0 0 0 0 0 0 | |
| 39193 -4.0839 -1.9356 1.1889 N 0 0 0 0 0 0 | |
| 39194 -2.9143 -1.2787 1.0889 C 0 0 0 0 0 0 | |
| 39195 -2.6063 -0.1152 1.7967 C 0 0 0 0 0 0 | |
| 39196 -3.6452 0.3026 2.6328 C 0 0 0 0 0 0 | |
| 39197 -1.9330 -1.7620 0.2378 C 0 0 0 0 0 0 | |
| 39198 -0.7034 -1.1160 0.1044 C 0 0 0 0 0 0 | |
| 39199 -0.4698 0.0342 0.8435 C 0 0 0 0 0 0 | |
| 39200 -1.4070 0.5373 1.6857 N 0 0 0 0 0 0 | |
| 39201 0.8543 0.7563 0.7456 C 0 0 0 0 0 0 | |
| 39202 2.1288 -0.0352 1.7955 S 0 0 0 0 0 0 | |
| 39203 3.4896 1.0888 1.4518 C 0 0 0 0 0 0 | |
| 39204 3.7044 2.1102 2.3891 C 0 0 0 0 0 0 | |
| 39205 4.7314 3.0300 2.2074 C 0 0 0 0 0 0 | |
| 39206 5.5557 2.9364 1.0896 C 0 0 0 0 0 0 | |
| 39207 5.3709 1.9208 0.1394 C 0 0 0 0 0 0 | |
| 39208 4.3304 0.9704 0.3085 C 0 0 0 0 0 0 | |
| 39209 -3.5297 1.4757 3.3698 N 0 0 0 0 0 0 | |
| 39210 -6.1863 -2.0901 2.1203 N 0 0 0 0 0 0 | |
| 39211 6.2193 1.8458 -0.9779 C 0 0 0 0 0 0 | |
| 39212 6.0618 0.8446 -1.9345 C 0 0 0 0 0 0 | |
| 39213 5.0546 -0.0983 -1.7848 C 0 0 0 0 0 0 | |
| 39214 4.2024 -0.0378 -0.6795 C 0 0 0 0 0 0 | |
| 39215 -2.1217 -2.6655 -0.3386 H 0 0 0 0 0 0 | |
| 39216 0.0526 -1.5161 -0.5661 H 0 0 0 0 0 0 | |
| 39217 0.7224 1.7946 1.0700 H 0 0 0 0 0 0 | |
| 39218 1.1854 0.7770 -0.2985 H 0 0 0 0 0 0 | |
| 39219 3.0698 2.2011 3.2697 H 0 0 0 0 0 0 | |
| 39220 4.8904 3.8216 2.9374 H 0 0 0 0 0 0 | |
| 39221 6.3540 3.6686 0.9675 H 0 0 0 0 0 0 | |
| 39222 -2.5961 1.7554 3.6578 H 0 0 0 0 0 0 | |
| 39223 -4.2975 1.7057 3.9904 H 0 0 0 0 0 0 | |
| 39224 -6.3437 -2.9304 1.5838 H 0 0 0 0 0 0 | |
| 39225 -6.9013 -1.7370 2.7392 H 0 0 0 0 0 0 | |
| 39226 7.0191 2.5741 -1.1133 H 0 0 0 0 0 0 | |
| 39227 6.7281 0.8018 -2.7941 H 0 0 0 0 0 0 | |
| 39228 4.9285 -0.8854 -2.5263 H 0 0 0 0 0 0 | |
| 39229 3.4295 -0.8009 -0.6003 H 0 0 0 0 0 0 | |
| 39230 1 2 2 0 0 0 | |
| 39231 1 6 1 0 0 0 | |
| 39232 2 3 1 0 0 0 | |
| 39233 2 20 1 0 0 0 | |
| 39234 3 4 2 0 0 0 | |
| 39235 4 5 1 0 0 0 | |
| 39236 4 7 1 0 0 0 | |
| 39237 5 6 2 0 0 0 | |
| 39238 5 10 1 0 0 0 | |
| 39239 6 19 1 0 0 0 | |
| 39240 7 8 2 0 0 0 | |
| 39241 7 25 1 0 0 0 | |
| 39242 8 9 1 0 0 0 | |
| 39243 8 26 1 0 0 0 | |
| 39244 9 10 2 0 0 0 | |
| 39245 9 11 1 0 0 0 | |
| 39246 11 12 1 0 0 0 | |
| 39247 11 27 1 0 0 0 | |
| 39248 11 28 1 0 0 0 | |
| 39249 12 13 1 0 0 0 | |
| 39250 13 14 2 0 0 0 | |
| 39251 13 18 1 0 0 0 | |
| 39252 14 15 1 0 0 0 | |
| 39253 14 29 1 0 0 0 | |
| 39254 15 16 2 0 0 0 | |
| 39255 15 30 1 0 0 0 | |
| 39256 16 17 1 0 0 0 | |
| 39257 16 31 1 0 0 0 | |
| 39258 17 18 2 0 0 0 | |
| 39259 17 21 1 0 0 0 | |
| 39260 18 24 1 0 0 0 | |
| 39261 19 32 1 0 0 0 | |
| 39262 19 33 1 0 0 0 | |
| 39263 20 34 1 0 0 0 | |
| 39264 20 35 1 0 0 0 | |
| 39265 21 22 2 0 0 0 | |
| 39266 21 36 1 0 0 0 | |
| 39267 22 23 1 0 0 0 | |
| 39268 22 37 1 0 0 0 | |
| 39269 23 24 2 0 0 0 | |
| 39270 23 38 1 0 0 0 | |
| 39271 24 39 1 0 0 0 | |
| 39272 M END | |
| 39273 > <Name> | |
| 39274 8-2b | |
| 39275 | |
| 39276 > <Family> | |
| 39277 I.1 | |
| 39278 | |
| 39279 > <PC_uM> | |
| 39280 0.470000 | |
| 39281 | |
| 39282 > <TG_uM> | |
| 39283 0.049000 | |
| 39284 | |
| 39285 > <RL_uM> | |
| 39286 0.160000 | |
| 39287 | |
| 39288 > <set> | |
| 39289 0 | |
| 39290 | |
| 39291 $$$$ | |
| 39292 8-2c | |
| 39293 Cerius2 12180216033D 1 1.00000 | |
| 39294 Structure written by MMmdl. | |
| 39295 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 39296 -6.2098 -0.9803 0.4772 N 0 0 0 0 0 0 | |
| 39297 -6.1279 -2.3073 0.4014 C 0 0 0 0 0 0 | |
| 39298 -4.9831 -2.9869 0.3502 N 0 0 0 0 0 0 | |
| 39299 -3.8404 -2.2779 0.3755 C 0 0 0 0 0 0 | |
| 39300 -3.7845 -0.8850 0.4557 C 0 0 0 0 0 0 | |
| 39301 -5.0493 -0.2936 0.5154 C 0 0 0 0 0 0 | |
| 39302 -2.6256 -2.9429 0.3200 C 0 0 0 0 0 0 | |
| 39303 -1.4154 -2.2493 0.3441 C 0 0 0 0 0 0 | |
| 39304 -1.4404 -0.8651 0.4278 C 0 0 0 0 0 0 | |
| 39305 -2.6104 -0.1800 0.4833 N 0 0 0 0 0 0 | |
| 39306 -0.1536 -0.0716 0.4452 C 0 0 0 0 0 0 | |
| 39307 0.5166 0.1568 -1.2452 S 0 0 0 0 0 0 | |
| 39308 2.0722 0.9361 -0.8499 C 0 0 0 0 0 0 | |
| 39309 2.1262 2.1418 -0.1486 C 0 0 0 0 0 0 | |
| 39310 3.3578 2.7378 0.1374 C 0 0 0 0 0 0 | |
| 39311 4.5569 2.1422 -0.2804 C 0 0 0 0 0 0 | |
| 39312 4.5093 0.9278 -1.0026 C 0 0 0 0 0 0 | |
| 39313 3.2626 0.3413 -1.2829 C 0 0 0 0 0 0 | |
| 39314 -5.1800 1.0903 0.5489 N 0 0 0 0 0 0 | |
| 39315 -7.2871 -3.0169 0.3727 N 0 0 0 0 0 0 | |
| 39316 5.8017 2.7280 0.0003 C 0 0 0 0 0 0 | |
| 39317 6.9858 2.1239 -0.4254 C 0 0 0 0 0 0 | |
| 39318 6.9402 0.9285 -1.1368 C 0 0 0 0 0 0 | |
| 39319 5.7102 0.3339 -1.4243 C 0 0 0 0 0 0 | |
| 39320 -2.6117 -4.0291 0.2550 H 0 0 0 0 0 0 | |
| 39321 -0.4750 -2.7921 0.2964 H 0 0 0 0 0 0 | |
| 39322 0.5854 -0.5836 1.0719 H 0 0 0 0 0 0 | |
| 39323 -0.3469 0.9088 0.8932 H 0 0 0 0 0 0 | |
| 39324 1.2159 2.6410 0.1779 H 0 0 0 0 0 0 | |
| 39325 3.3706 3.6777 0.6885 H 0 0 0 0 0 0 | |
| 39326 3.2246 -0.5936 -1.8415 H 0 0 0 0 0 0 | |
| 39327 -4.4279 1.6184 0.9825 H 0 0 0 0 0 0 | |
| 39328 -6.1195 1.4611 0.6351 H 0 0 0 0 0 0 | |
| 39329 -7.2571 -4.0241 0.3145 H 0 0 0 0 0 0 | |
| 39330 -8.1720 -2.5328 0.4096 H 0 0 0 0 0 0 | |
| 39331 5.8590 3.6641 0.5551 H 0 0 0 0 0 0 | |
| 39332 7.9444 2.5884 -0.2008 H 0 0 0 0 0 0 | |
| 39333 7.8631 0.4565 -1.4695 H 0 0 0 0 0 0 | |
| 39334 5.6973 -0.6019 -1.9824 H 0 0 0 0 0 0 | |
| 39335 1 2 2 0 0 0 | |
| 39336 1 6 1 0 0 0 | |
| 39337 2 3 1 0 0 0 | |
| 39338 2 20 1 0 0 0 | |
| 39339 3 4 2 0 0 0 | |
| 39340 4 5 1 0 0 0 | |
| 39341 4 7 1 0 0 0 | |
| 39342 5 6 2 0 0 0 | |
| 39343 5 10 1 0 0 0 | |
| 39344 6 19 1 0 0 0 | |
| 39345 7 8 2 0 0 0 | |
| 39346 7 25 1 0 0 0 | |
| 39347 8 9 1 0 0 0 | |
| 39348 8 26 1 0 0 0 | |
| 39349 9 10 2 0 0 0 | |
| 39350 9 11 1 0 0 0 | |
| 39351 11 12 1 0 0 0 | |
| 39352 11 27 1 0 0 0 | |
| 39353 11 28 1 0 0 0 | |
| 39354 12 13 1 0 0 0 | |
| 39355 13 14 2 0 0 0 | |
| 39356 13 18 1 0 0 0 | |
| 39357 14 15 1 0 0 0 | |
| 39358 14 29 1 0 0 0 | |
| 39359 15 16 2 0 0 0 | |
| 39360 15 30 1 0 0 0 | |
| 39361 16 17 1 0 0 0 | |
| 39362 16 21 1 0 0 0 | |
| 39363 17 18 2 0 0 0 | |
| 39364 17 24 1 0 0 0 | |
| 39365 18 31 1 0 0 0 | |
| 39366 19 32 1 0 0 0 | |
| 39367 19 33 1 0 0 0 | |
| 39368 20 34 1 0 0 0 | |
| 39369 20 35 1 0 0 0 | |
| 39370 21 22 2 0 0 0 | |
| 39371 21 36 1 0 0 0 | |
| 39372 22 23 1 0 0 0 | |
| 39373 22 37 1 0 0 0 | |
| 39374 23 24 2 0 0 0 | |
| 39375 23 38 1 0 0 0 | |
| 39376 24 39 1 0 0 0 | |
| 39377 M END | |
| 39378 > <Name> | |
| 39379 8-2c | |
| 39380 | |
| 39381 > <Family> | |
| 39382 I.1 | |
| 39383 | |
| 39384 > <PC_uM> | |
| 39385 0.380000 | |
| 39386 | |
| 39387 > <TG_uM> | |
| 39388 0.048000 | |
| 39389 | |
| 39390 > <RL_uM> | |
| 39391 0.086000 | |
| 39392 | |
| 39393 > <set> | |
| 39394 0 | |
| 39395 | |
| 39396 $$$$ | |
| 39397 14-5 | |
| 39398 Cerius2 12180216033D 1 1.00000 | |
| 39399 Structure written by MMmdl. | |
| 39400 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 39401 -4.3241 -1.5195 1.8466 N 0 0 0 0 0 0 | |
| 39402 -4.5977 -2.7961 1.5855 C 0 0 0 0 0 0 | |
| 39403 -3.7191 -3.6653 1.0875 N 0 0 0 0 0 0 | |
| 39404 -2.4774 -3.2147 0.8344 C 0 0 0 0 0 0 | |
| 39405 -2.0577 -1.9030 1.0656 C 0 0 0 0 0 0 | |
| 39406 -3.0674 -1.0962 1.5980 C 0 0 0 0 0 0 | |
| 39407 -1.5331 -4.0843 0.3104 C 0 0 0 0 0 0 | |
| 39408 -0.2317 -3.6647 0.0330 C 0 0 0 0 0 0 | |
| 39409 0.1136 -2.3473 0.2927 C 0 0 0 0 0 0 | |
| 39410 -0.7870 -1.4639 0.8051 N 0 0 0 0 0 0 | |
| 39411 1.5324 -1.8698 -0.0073 C 0 0 0 0 0 0 | |
| 39412 1.7114 -0.4835 0.4044 N 0 0 0 0 0 0 | |
| 39413 2.8631 0.2752 0.3037 C 0 0 0 0 0 0 | |
| 39414 2.7916 1.5990 0.7833 C 0 0 0 0 0 0 | |
| 39415 3.8839 2.4721 0.7496 C 0 0 0 0 0 0 | |
| 39416 5.0871 2.0230 0.2237 C 0 0 0 0 0 0 | |
| 39417 5.1925 0.7150 -0.2609 C 0 0 0 0 0 0 | |
| 39418 4.0973 -0.1627 -0.2285 C 0 0 0 0 0 0 | |
| 39419 -2.8386 0.2531 1.8432 N 0 0 0 0 0 0 | |
| 39420 -5.8555 -3.2441 1.8408 N 0 0 0 0 0 0 | |
| 39421 4.1600 -1.4534 -0.6928 O 0 0 0 0 0 0 | |
| 39422 5.3763 -1.8899 -1.2956 C 0 0 0 0 0 0 | |
| 39423 3.6413 3.7194 1.2552 O 0 0 0 0 0 0 | |
| 39424 4.7387 4.6315 1.2668 C 0 0 0 0 0 0 | |
| 39425 -1.8093 -5.1178 0.1099 H 0 0 0 0 0 0 | |
| 39426 0.4919 -4.3639 -0.3778 H 0 0 0 0 0 0 | |
| 39427 1.6980 -1.9675 -1.0860 H 0 0 0 0 0 0 | |
| 39428 2.2264 -2.5167 0.5410 H 0 0 0 0 0 0 | |
| 39429 0.8637 -0.0593 0.7852 H 0 0 0 0 0 0 | |
| 39430 1.8524 1.9636 1.1992 H 0 0 0 0 0 0 | |
| 39431 5.9681 2.6571 0.1714 H 0 0 0 0 0 0 | |
| 39432 6.1580 0.4136 -0.6594 H 0 0 0 0 0 0 | |
| 39433 -1.8901 0.5300 2.0791 H 0 0 0 0 0 0 | |
| 39434 -3.5958 0.7754 2.2693 H 0 0 0 0 0 0 | |
| 39435 -6.0921 -4.2071 1.6523 H 0 0 0 0 0 0 | |
| 39436 -6.5469 -2.6112 2.2151 H 0 0 0 0 0 0 | |
| 39437 5.2283 -2.9208 -1.6315 H 0 0 0 0 0 0 | |
| 39438 6.1965 -1.8912 -0.5704 H 0 0 0 0 0 0 | |
| 39439 5.6200 -1.2852 -2.1752 H 0 0 0 0 0 0 | |
| 39440 4.3859 5.5703 1.7043 H 0 0 0 0 0 0 | |
| 39441 5.0831 4.8452 0.2496 H 0 0 0 0 0 0 | |
| 39442 5.5547 4.2563 1.8931 H 0 0 0 0 0 0 | |
| 39443 1 2 2 0 0 0 | |
| 39444 1 6 1 0 0 0 | |
| 39445 2 3 1 0 0 0 | |
| 39446 2 20 1 0 0 0 | |
| 39447 3 4 2 0 0 0 | |
| 39448 4 5 1 0 0 0 | |
| 39449 4 7 1 0 0 0 | |
| 39450 5 6 2 0 0 0 | |
| 39451 5 10 1 0 0 0 | |
| 39452 6 19 1 0 0 0 | |
| 39453 7 8 2 0 0 0 | |
| 39454 7 25 1 0 0 0 | |
| 39455 8 9 1 0 0 0 | |
| 39456 8 26 1 0 0 0 | |
| 39457 9 10 2 0 0 0 | |
| 39458 9 11 1 0 0 0 | |
| 39459 11 12 1 0 0 0 | |
| 39460 11 27 1 0 0 0 | |
| 39461 11 28 1 0 0 0 | |
| 39462 12 13 1 0 0 0 | |
| 39463 12 29 1 0 0 0 | |
| 39464 13 14 2 0 0 0 | |
| 39465 13 18 1 0 0 0 | |
| 39466 14 15 1 0 0 0 | |
| 39467 14 30 1 0 0 0 | |
| 39468 15 16 2 0 0 0 | |
| 39469 15 23 1 0 0 0 | |
| 39470 16 17 1 0 0 0 | |
| 39471 16 31 1 0 0 0 | |
| 39472 17 18 2 0 0 0 | |
| 39473 17 32 1 0 0 0 | |
| 39474 18 21 1 0 0 0 | |
| 39475 19 33 1 0 0 0 | |
| 39476 19 34 1 0 0 0 | |
| 39477 20 35 1 0 0 0 | |
| 39478 20 36 1 0 0 0 | |
| 39479 21 22 1 0 0 0 | |
| 39480 22 37 1 0 0 0 | |
| 39481 22 38 1 0 0 0 | |
| 39482 22 39 1 0 0 0 | |
| 39483 23 24 1 0 0 0 | |
| 39484 24 40 1 0 0 0 | |
| 39485 24 41 1 0 0 0 | |
| 39486 24 42 1 0 0 0 | |
| 39487 M END | |
| 39488 > <Name> | |
| 39489 14-5 | |
| 39490 | |
| 39491 > <Family> | |
| 39492 I.1 | |
| 39493 | |
| 39494 > <PC_uM> | |
| 39495 1.400000 | |
| 39496 | |
| 39497 > <TG_uM> | |
| 39498 0.100000 | |
| 39499 | |
| 39500 > <RL_uM> | |
| 39501 0.430000 | |
| 39502 | |
| 39503 > <set> | |
| 39504 0 | |
| 39505 | |
| 39506 $$$$ | |
| 39507 14-6 | |
| 39508 Cerius2 12180216033D 1 1.00000 | |
| 39509 Structure written by MMmdl. | |
| 39510 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 39511 -5.8118 -0.2743 0.6373 N 0 0 0 0 0 0 | |
| 39512 -5.8256 -1.6037 0.5627 C 0 0 0 0 0 0 | |
| 39513 -4.7532 -2.3761 0.7318 N 0 0 0 0 0 0 | |
| 39514 -3.5840 -1.7643 0.9918 C 0 0 0 0 0 0 | |
| 39515 -3.4307 -0.3801 1.0975 C 0 0 0 0 0 0 | |
| 39516 -4.6296 0.3141 0.9132 C 0 0 0 0 0 0 | |
| 39517 -2.4412 -2.5284 1.1693 C 0 0 0 0 0 0 | |
| 39518 -1.2069 -1.9369 1.4401 C 0 0 0 0 0 0 | |
| 39519 -1.1348 -0.5549 1.5374 C 0 0 0 0 0 0 | |
| 39520 -2.2315 0.2260 1.3639 N 0 0 0 0 0 0 | |
| 39521 0.1984 0.1239 1.8055 C 0 0 0 0 0 0 | |
| 39522 1.0186 0.1540 0.5992 N 0 0 0 0 0 0 | |
| 39523 2.3059 0.6482 0.5416 C 0 0 0 0 0 0 | |
| 39524 2.9832 0.6299 -0.6854 C 0 0 0 0 0 0 | |
| 39525 4.2963 1.0970 -0.7921 C 0 0 0 0 0 0 | |
| 39526 4.9816 1.5512 0.3368 C 0 0 0 0 0 0 | |
| 39527 4.3103 1.6157 1.5596 C 0 0 0 0 0 0 | |
| 39528 2.9951 1.1388 1.6590 C 0 0 0 0 0 0 | |
| 39529 -4.6512 1.7042 0.9387 N 0 0 0 0 0 0 | |
| 39530 -7.0098 -2.2151 0.2944 N 0 0 0 0 0 0 | |
| 39531 4.9175 1.0151 -2.0129 O 0 0 0 0 0 0 | |
| 39532 4.8106 2.2684 -2.6976 C 0 0 0 0 0 0 | |
| 39533 4.8708 2.0577 2.7307 O 0 0 0 0 0 0 | |
| 39534 5.4501 3.3616 2.6242 C 0 0 0 0 0 0 | |
| 39535 6.2874 1.9504 0.2185 O 0 0 0 0 0 0 | |
| 39536 7.1592 0.8431 0.4740 C 0 0 0 0 0 0 | |
| 39537 -2.5035 -3.6122 1.0937 H 0 0 0 0 0 0 | |
| 39538 -0.3203 -2.5524 1.5672 H 0 0 0 0 0 0 | |
| 39539 0.7087 -0.4178 2.6110 H 0 0 0 0 0 0 | |
| 39540 0.0104 1.1464 2.1540 H 0 0 0 0 0 0 | |
| 39541 0.5487 -0.0891 -0.2716 H 0 0 0 0 0 0 | |
| 39542 2.4876 0.2439 -1.5745 H 0 0 0 0 0 0 | |
| 39543 2.5149 1.1709 2.6346 H 0 0 0 0 0 0 | |
| 39544 -3.9608 2.1694 1.5212 H 0 0 0 0 0 0 | |
| 39545 -5.5558 2.1513 0.8416 H 0 0 0 0 0 0 | |
| 39546 -7.0510 -3.2215 0.2294 H 0 0 0 0 0 0 | |
| 39547 -7.8413 -1.6593 0.1588 H 0 0 0 0 0 0 | |
| 39548 5.2832 2.1537 -3.6776 H 0 0 0 0 0 0 | |
| 39549 5.3369 3.0625 -2.1574 H 0 0 0 0 0 0 | |
| 39550 3.7618 2.5434 -2.8554 H 0 0 0 0 0 0 | |
| 39551 5.3839 3.8337 3.6092 H 0 0 0 0 0 0 | |
| 39552 4.9187 4.0003 1.9094 H 0 0 0 0 0 0 | |
| 39553 6.5093 3.2843 2.3634 H 0 0 0 0 0 0 | |
| 39554 8.1884 1.1986 0.3674 H 0 0 0 0 0 0 | |
| 39555 7.0009 0.0375 -0.2512 H 0 0 0 0 0 0 | |
| 39556 7.0333 0.4679 1.4955 H 0 0 0 0 0 0 | |
| 39557 1 2 2 0 0 0 | |
| 39558 1 6 1 0 0 0 | |
| 39559 2 3 1 0 0 0 | |
| 39560 2 20 1 0 0 0 | |
| 39561 3 4 2 0 0 0 | |
| 39562 4 5 1 0 0 0 | |
| 39563 4 7 1 0 0 0 | |
| 39564 5 6 2 0 0 0 | |
| 39565 5 10 1 0 0 0 | |
| 39566 6 19 1 0 0 0 | |
| 39567 7 8 2 0 0 0 | |
| 39568 7 27 1 0 0 0 | |
| 39569 8 9 1 0 0 0 | |
| 39570 8 28 1 0 0 0 | |
| 39571 9 10 2 0 0 0 | |
| 39572 9 11 1 0 0 0 | |
| 39573 11 12 1 0 0 0 | |
| 39574 11 29 1 0 0 0 | |
| 39575 11 30 1 0 0 0 | |
| 39576 12 13 1 0 0 0 | |
| 39577 12 31 1 0 0 0 | |
| 39578 13 14 2 0 0 0 | |
| 39579 13 18 1 0 0 0 | |
| 39580 14 15 1 0 0 0 | |
| 39581 14 32 1 0 0 0 | |
| 39582 15 16 2 0 0 0 | |
| 39583 15 21 1 0 0 0 | |
| 39584 16 17 1 0 0 0 | |
| 39585 16 25 1 0 0 0 | |
| 39586 17 18 2 0 0 0 | |
| 39587 17 23 1 0 0 0 | |
| 39588 18 33 1 0 0 0 | |
| 39589 19 34 1 0 0 0 | |
| 39590 19 35 1 0 0 0 | |
| 39591 20 36 1 0 0 0 | |
| 39592 20 37 1 0 0 0 | |
| 39593 21 22 1 0 0 0 | |
| 39594 22 38 1 0 0 0 | |
| 39595 22 39 1 0 0 0 | |
| 39596 22 40 1 0 0 0 | |
| 39597 23 24 1 0 0 0 | |
| 39598 24 41 1 0 0 0 | |
| 39599 24 42 1 0 0 0 | |
| 39600 24 43 1 0 0 0 | |
| 39601 25 26 1 0 0 0 | |
| 39602 26 44 1 0 0 0 | |
| 39603 26 45 1 0 0 0 | |
| 39604 26 46 1 0 0 0 | |
| 39605 M END | |
| 39606 > <Name> | |
| 39607 14-6 | |
| 39608 | |
| 39609 > <Family> | |
| 39610 I.1 | |
| 39611 | |
| 39612 > <PC_uM> | |
| 39613 2.600000 | |
| 39614 | |
| 39615 > <TG_uM> | |
| 39616 0.082000 | |
| 39617 | |
| 39618 > <RL_uM> | |
| 39619 0.300000 | |
| 39620 | |
| 39621 > <set> | |
| 39622 1 | |
| 39623 | |
| 39624 $$$$ | |
| 39625 14-7 | |
| 39626 Cerius2 12180216033D 1 1.00000 | |
| 39627 Structure written by MMmdl. | |
| 39628 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 39629 -5.0005 0.8266 1.7727 N 0 0 0 0 0 0 | |
| 39630 -5.6441 -0.3245 1.5879 C 0 0 0 0 0 0 | |
| 39631 -5.0875 -1.4218 1.0766 N 0 0 0 0 0 0 | |
| 39632 -3.7913 -1.3522 0.7247 C 0 0 0 0 0 0 | |
| 39633 -3.0014 -0.2100 0.8673 C 0 0 0 0 0 0 | |
| 39634 -3.6977 0.8656 1.4251 C 0 0 0 0 0 0 | |
| 39635 -3.1726 -2.4674 0.1817 C 0 0 0 0 0 0 | |
| 39636 -1.8301 -2.4425 -0.1984 C 0 0 0 0 0 0 | |
| 39637 -1.1070 -1.2720 -0.0208 C 0 0 0 0 0 0 | |
| 39638 -1.6821 -0.1588 0.5051 N 0 0 0 0 0 0 | |
| 39639 0.3626 -1.2046 -0.4261 C 0 0 0 0 0 0 | |
| 39640 1.2815 -1.0084 0.7173 N 0 0 0 0 0 0 | |
| 39641 2.3872 -0.1714 0.6300 C 0 0 0 0 0 0 | |
| 39642 2.9716 0.1696 -0.6037 C 0 0 0 0 0 0 | |
| 39643 4.0876 1.0161 -0.6967 C 0 0 0 0 0 0 | |
| 39644 4.6857 1.5048 0.4644 C 0 0 0 0 0 0 | |
| 39645 4.1005 1.2177 1.6978 C 0 0 0 0 0 0 | |
| 39646 2.9847 0.3760 1.7787 C 0 0 0 0 0 0 | |
| 39647 -3.0759 2.0982 1.5903 N 0 0 0 0 0 0 | |
| 39648 -6.9555 -0.3856 1.9409 N 0 0 0 0 0 0 | |
| 39649 4.5583 1.2398 -1.9653 O 0 0 0 0 0 0 | |
| 39650 4.7317 2.6275 -2.2678 C 0 0 0 0 0 0 | |
| 39651 4.6448 1.6790 2.8702 O 0 0 0 0 0 0 | |
| 39652 4.1931 3.0135 3.1278 C 0 0 0 0 0 0 | |
| 39653 5.8156 2.2780 0.4133 O 0 0 0 0 0 0 | |
| 39654 6.9789 1.4444 0.4715 C 0 0 0 0 0 0 | |
| 39655 1.0618 -1.8015 1.9284 C 0 0 0 0 0 0 | |
| 39656 -3.7436 -3.3842 0.0470 H 0 0 0 0 0 0 | |
| 39657 -1.3691 -3.3311 -0.6212 H 0 0 0 0 0 0 | |
| 39658 0.4245 -0.3699 -1.1349 H 0 0 0 0 0 0 | |
| 39659 0.6567 -2.1116 -0.9677 H 0 0 0 0 0 0 | |
| 39660 2.5785 -0.2386 -1.5328 H 0 0 0 0 0 0 | |
| 39661 2.5772 0.1695 2.7661 H 0 0 0 0 0 0 | |
| 39662 -2.0713 2.0951 1.7423 H 0 0 0 0 0 0 | |
| 39663 -3.6149 2.8297 2.0393 H 0 0 0 0 0 0 | |
| 39664 -7.4698 -1.2446 1.8128 H 0 0 0 0 0 0 | |
| 39665 -7.4080 0.4284 2.3300 H 0 0 0 0 0 0 | |
| 39666 4.5895 2.7509 -3.3459 H 0 0 0 0 0 0 | |
| 39667 5.7516 2.9420 -2.0293 H 0 0 0 0 0 0 | |
| 39668 3.9988 3.2631 -1.7578 H 0 0 0 0 0 0 | |
| 39669 4.5923 3.3180 4.0998 H 0 0 0 0 0 0 | |
| 39670 3.0996 3.0573 3.1803 H 0 0 0 0 0 0 | |
| 39671 4.5677 3.7130 2.3732 H 0 0 0 0 0 0 | |
| 39672 7.8571 2.0955 0.4312 H 0 0 0 0 0 0 | |
| 39673 7.0208 0.7639 -0.3858 H 0 0 0 0 0 0 | |
| 39674 7.0166 0.8802 1.4096 H 0 0 0 0 0 0 | |
| 39675 0.5632 -1.1995 2.6953 H 0 0 0 0 0 0 | |
| 39676 2.0065 -2.1849 2.3311 H 0 0 0 0 0 0 | |
| 39677 0.4408 -2.6807 1.7275 H 0 0 0 0 0 0 | |
| 39678 1 2 2 0 0 0 | |
| 39679 1 6 1 0 0 0 | |
| 39680 2 3 1 0 0 0 | |
| 39681 2 20 1 0 0 0 | |
| 39682 3 4 2 0 0 0 | |
| 39683 4 5 1 0 0 0 | |
| 39684 4 7 1 0 0 0 | |
| 39685 5 6 2 0 0 0 | |
| 39686 5 10 1 0 0 0 | |
| 39687 6 19 1 0 0 0 | |
| 39688 7 8 2 0 0 0 | |
| 39689 7 28 1 0 0 0 | |
| 39690 8 9 1 0 0 0 | |
| 39691 8 29 1 0 0 0 | |
| 39692 9 10 2 0 0 0 | |
| 39693 9 11 1 0 0 0 | |
| 39694 11 12 1 0 0 0 | |
| 39695 11 30 1 0 0 0 | |
| 39696 11 31 1 0 0 0 | |
| 39697 12 13 1 0 0 0 | |
| 39698 12 27 1 0 0 0 | |
| 39699 13 14 2 0 0 0 | |
| 39700 13 18 1 0 0 0 | |
| 39701 14 15 1 0 0 0 | |
| 39702 14 32 1 0 0 0 | |
| 39703 15 16 2 0 0 0 | |
| 39704 15 21 1 0 0 0 | |
| 39705 16 17 1 0 0 0 | |
| 39706 16 25 1 0 0 0 | |
| 39707 17 18 2 0 0 0 | |
| 39708 17 23 1 0 0 0 | |
| 39709 18 33 1 0 0 0 | |
| 39710 19 34 1 0 0 0 | |
| 39711 19 35 1 0 0 0 | |
| 39712 20 36 1 0 0 0 | |
| 39713 20 37 1 0 0 0 | |
| 39714 21 22 1 0 0 0 | |
| 39715 22 38 1 0 0 0 | |
| 39716 22 39 1 0 0 0 | |
| 39717 22 40 1 0 0 0 | |
| 39718 23 24 1 0 0 0 | |
| 39719 24 41 1 0 0 0 | |
| 39720 24 42 1 0 0 0 | |
| 39721 24 43 1 0 0 0 | |
| 39722 25 26 1 0 0 0 | |
| 39723 26 44 1 0 0 0 | |
| 39724 26 45 1 0 0 0 | |
| 39725 26 46 1 0 0 0 | |
| 39726 27 47 1 0 0 0 | |
| 39727 27 48 1 0 0 0 | |
| 39728 27 49 1 0 0 0 | |
| 39729 M END | |
| 39730 > <Name> | |
| 39731 14-7 | |
| 39732 | |
| 39733 > <Family> | |
| 39734 I.1 | |
| 39735 | |
| 39736 > <PC_uM> | |
| 39737 0.130000 | |
| 39738 | |
| 39739 > <TG_uM> | |
| 39740 0.004700 | |
| 39741 | |
| 39742 > <RL_uM> | |
| 39743 0.026000 | |
| 39744 | |
| 39745 > <set> | |
| 39746 0 | |
| 39747 | |
| 39748 $$$$ | |
| 39749 14-8 | |
| 39750 Cerius2 12180216033D 1 1.00000 | |
| 39751 Structure written by MMmdl. | |
| 39752 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 39753 -4.6012 0.7316 1.4462 N 0 0 0 0 0 0 | |
| 39754 -5.1222 -0.4653 1.1829 C 0 0 0 0 0 0 | |
| 39755 -4.4602 -1.4578 0.5894 N 0 0 0 0 0 0 | |
| 39756 -3.1839 -1.2255 0.2344 C 0 0 0 0 0 0 | |
| 39757 -2.5172 -0.0185 0.4535 C 0 0 0 0 0 0 | |
| 39758 -3.3152 0.9341 1.0928 C 0 0 0 0 0 0 | |
| 39759 -2.4588 -2.2271 -0.3919 C 0 0 0 0 0 0 | |
| 39760 -1.1324 -2.0323 -0.7791 C 0 0 0 0 0 0 | |
| 39761 -0.5345 -0.8069 -0.5234 C 0 0 0 0 0 0 | |
| 39762 -1.2162 0.1984 0.0858 N 0 0 0 0 0 0 | |
| 39763 0.9137 -0.5553 -0.9339 C 0 0 0 0 0 0 | |
| 39764 1.8268 -0.3617 0.2141 N 0 0 0 0 0 0 | |
| 39765 2.8336 0.5937 0.1906 C 0 0 0 0 0 0 | |
| 39766 3.3564 1.1003 -1.0119 C 0 0 0 0 0 0 | |
| 39767 4.3744 2.0648 -1.0323 C 0 0 0 0 0 0 | |
| 39768 4.8960 2.5461 0.1611 C 0 0 0 0 0 0 | |
| 39769 4.4082 2.0678 1.3696 C 0 0 0 0 0 0 | |
| 39770 3.3912 1.1028 1.3778 C 0 0 0 0 0 0 | |
| 39771 -2.8260 2.2114 1.3425 N 0 0 0 0 0 0 | |
| 39772 -6.4146 -0.6905 1.5396 N 0 0 0 0 0 0 | |
| 39773 6.1444 3.7289 0.1421 Cl 0 0 0 0 0 0 | |
| 39774 1.7141 -1.2737 1.3536 C 0 0 0 0 0 0 | |
| 39775 -2.9314 -3.1878 -0.5879 H 0 0 0 0 0 0 | |
| 39776 -0.5864 -2.8347 -1.2681 H 0 0 0 0 0 0 | |
| 39777 0.8786 0.3366 -1.5712 H 0 0 0 0 0 0 | |
| 39778 1.2888 -1.3794 -1.5524 H 0 0 0 0 0 0 | |
| 39779 3.0026 0.7359 -1.9746 H 0 0 0 0 0 0 | |
| 39780 4.7513 2.4237 -1.9872 H 0 0 0 0 0 0 | |
| 39781 4.8038 2.4359 2.3133 H 0 0 0 0 0 0 | |
| 39782 3.0275 0.7709 2.3490 H 0 0 0 0 0 0 | |
| 39783 -1.8249 2.3053 1.4897 H 0 0 0 0 0 0 | |
| 39784 -3.4340 2.8465 1.8468 H 0 0 0 0 0 0 | |
| 39785 -6.8382 -1.5868 1.3501 H 0 0 0 0 0 0 | |
| 39786 -6.9457 0.0418 1.9871 H 0 0 0 0 0 0 | |
| 39787 1.1680 -0.7964 2.1741 H 0 0 0 0 0 0 | |
| 39788 2.7011 -1.5868 1.7136 H 0 0 0 0 0 0 | |
| 39789 1.1865 -2.1941 1.0825 H 0 0 0 0 0 0 | |
| 39790 1 2 2 0 0 0 | |
| 39791 1 6 1 0 0 0 | |
| 39792 2 3 1 0 0 0 | |
| 39793 2 20 1 0 0 0 | |
| 39794 3 4 2 0 0 0 | |
| 39795 4 5 1 0 0 0 | |
| 39796 4 7 1 0 0 0 | |
| 39797 5 6 2 0 0 0 | |
| 39798 5 10 1 0 0 0 | |
| 39799 6 19 1 0 0 0 | |
| 39800 7 8 2 0 0 0 | |
| 39801 7 23 1 0 0 0 | |
| 39802 8 9 1 0 0 0 | |
| 39803 8 24 1 0 0 0 | |
| 39804 9 10 2 0 0 0 | |
| 39805 9 11 1 0 0 0 | |
| 39806 11 12 1 0 0 0 | |
| 39807 11 25 1 0 0 0 | |
| 39808 11 26 1 0 0 0 | |
| 39809 12 13 1 0 0 0 | |
| 39810 12 22 1 0 0 0 | |
| 39811 13 14 2 0 0 0 | |
| 39812 13 18 1 0 0 0 | |
| 39813 14 15 1 0 0 0 | |
| 39814 14 27 1 0 0 0 | |
| 39815 15 16 2 0 0 0 | |
| 39816 15 28 1 0 0 0 | |
| 39817 16 17 1 0 0 0 | |
| 39818 16 21 1 0 0 0 | |
| 39819 17 18 2 0 0 0 | |
| 39820 17 29 1 0 0 0 | |
| 39821 18 30 1 0 0 0 | |
| 39822 19 31 1 0 0 0 | |
| 39823 19 32 1 0 0 0 | |
| 39824 20 33 1 0 0 0 | |
| 39825 20 34 1 0 0 0 | |
| 39826 22 35 1 0 0 0 | |
| 39827 22 36 1 0 0 0 | |
| 39828 22 37 1 0 0 0 | |
| 39829 M END | |
| 39830 > <Name> | |
| 39831 14-8 | |
| 39832 | |
| 39833 > <Family> | |
| 39834 I.1 | |
| 39835 | |
| 39836 > <PC_uM> | |
| 39837 0.062000 | |
| 39838 | |
| 39839 > <TG_uM> | |
| 39840 0.015000 | |
| 39841 | |
| 39842 > <RL_uM> | |
| 39843 0.022000 | |
| 39844 | |
| 39845 > <set> | |
| 39846 2 | |
| 39847 | |
| 39848 $$$$ | |
| 39849 14-9 | |
| 39850 Cerius2 12180216033D 1 1.00000 | |
| 39851 Structure written by MMmdl. | |
| 39852 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 39853 -4.3108 0.7205 1.2735 N 0 0 0 0 0 0 | |
| 39854 -4.8320 -0.4754 1.0060 C 0 0 0 0 0 0 | |
| 39855 -4.1719 -1.4647 0.4053 N 0 0 0 0 0 0 | |
| 39856 -2.8965 -1.2307 0.0483 C 0 0 0 0 0 0 | |
| 39857 -2.2291 -0.0252 0.2729 C 0 0 0 0 0 0 | |
| 39858 -3.0256 0.9247 0.9180 C 0 0 0 0 0 0 | |
| 39859 -2.1733 -2.2288 -0.5855 C 0 0 0 0 0 0 | |
| 39860 -0.8471 -2.0327 -0.9727 C 0 0 0 0 0 0 | |
| 39861 -0.2480 -0.8094 -0.7097 C 0 0 0 0 0 0 | |
| 39862 -0.9288 0.1931 -0.0948 N 0 0 0 0 0 0 | |
| 39863 1.2012 -0.5574 -1.1162 C 0 0 0 0 0 0 | |
| 39864 2.1077 -0.3533 0.0355 N 0 0 0 0 0 0 | |
| 39865 3.1080 0.6106 0.0135 C 0 0 0 0 0 0 | |
| 39866 3.6328 1.1143 -1.1899 C 0 0 0 0 0 0 | |
| 39867 4.6423 2.0859 -1.2128 C 0 0 0 0 0 0 | |
| 39868 5.1595 2.5821 -0.0221 C 0 0 0 0 0 0 | |
| 39869 4.6632 2.1004 1.1822 C 0 0 0 0 0 0 | |
| 39870 3.6553 1.1296 1.2006 C 0 0 0 0 0 0 | |
| 39871 -2.5353 2.2008 1.1717 N 0 0 0 0 0 0 | |
| 39872 -6.1229 -0.7034 1.3661 N 0 0 0 0 0 0 | |
| 39873 1.9896 -1.2577 1.1807 C 0 0 0 0 0 0 | |
| 39874 5.2922 2.7071 2.6672 Cl 0 0 0 0 0 0 | |
| 39875 -2.6470 -3.1879 -0.7868 H 0 0 0 0 0 0 | |
| 39876 -0.3021 -2.8325 -1.4671 H 0 0 0 0 0 0 | |
| 39877 1.1663 0.3295 -1.7604 H 0 0 0 0 0 0 | |
| 39878 1.5815 -1.3857 -1.7256 H 0 0 0 0 0 0 | |
| 39879 3.2859 0.7408 -2.1520 H 0 0 0 0 0 0 | |
| 39880 5.0250 2.4469 -2.1658 H 0 0 0 0 0 0 | |
| 39881 5.9429 3.3353 -0.0431 H 0 0 0 0 0 0 | |
| 39882 3.2845 0.7963 2.1672 H 0 0 0 0 0 0 | |
| 39883 -1.5335 2.2939 1.3146 H 0 0 0 0 0 0 | |
| 39884 -3.1415 2.8343 1.6801 H 0 0 0 0 0 0 | |
| 39885 -6.5458 -1.5995 1.1748 H 0 0 0 0 0 0 | |
| 39886 -6.6525 0.0258 1.8204 H 0 0 0 0 0 0 | |
| 39887 1.4335 -0.7772 1.9925 H 0 0 0 0 0 0 | |
| 39888 2.9750 -1.5623 1.5518 H 0 0 0 0 0 0 | |
| 39889 1.4693 -2.1827 0.9113 H 0 0 0 0 0 0 | |
| 39890 1 2 2 0 0 0 | |
| 39891 1 6 1 0 0 0 | |
| 39892 2 3 1 0 0 0 | |
| 39893 2 20 1 0 0 0 | |
| 39894 3 4 2 0 0 0 | |
| 39895 4 5 1 0 0 0 | |
| 39896 4 7 1 0 0 0 | |
| 39897 5 6 2 0 0 0 | |
| 39898 5 10 1 0 0 0 | |
| 39899 6 19 1 0 0 0 | |
| 39900 7 8 2 0 0 0 | |
| 39901 7 23 1 0 0 0 | |
| 39902 8 9 1 0 0 0 | |
| 39903 8 24 1 0 0 0 | |
| 39904 9 10 2 0 0 0 | |
| 39905 9 11 1 0 0 0 | |
| 39906 11 12 1 0 0 0 | |
| 39907 11 25 1 0 0 0 | |
| 39908 11 26 1 0 0 0 | |
| 39909 12 13 1 0 0 0 | |
| 39910 12 21 1 0 0 0 | |
| 39911 13 14 2 0 0 0 | |
| 39912 13 18 1 0 0 0 | |
| 39913 14 15 1 0 0 0 | |
| 39914 14 27 1 0 0 0 | |
| 39915 15 16 2 0 0 0 | |
| 39916 15 28 1 0 0 0 | |
| 39917 16 17 1 0 0 0 | |
| 39918 16 29 1 0 0 0 | |
| 39919 17 18 2 0 0 0 | |
| 39920 17 22 1 0 0 0 | |
| 39921 18 30 1 0 0 0 | |
| 39922 19 31 1 0 0 0 | |
| 39923 19 32 1 0 0 0 | |
| 39924 20 33 1 0 0 0 | |
| 39925 20 34 1 0 0 0 | |
| 39926 21 35 1 0 0 0 | |
| 39927 21 36 1 0 0 0 | |
| 39928 21 37 1 0 0 0 | |
| 39929 M END | |
| 39930 > <Name> | |
| 39931 14-9 | |
| 39932 | |
| 39933 > <Family> | |
| 39934 I.1 | |
| 39935 | |
| 39936 > <PC_uM> | |
| 39937 2.100000 | |
| 39938 | |
| 39939 > <TG_uM> | |
| 39940 0.020000 | |
| 39941 | |
| 39942 > <RL_uM> | |
| 39943 0.067000 | |
| 39944 | |
| 39945 > <set> | |
| 39946 0 | |
| 39947 | |
| 39948 $$$$ | |
| 39949 14-10 | |
| 39950 Cerius2 12180216033D 1 1.00000 | |
| 39951 Structure written by MMmdl. | |
| 39952 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 39953 -4.5946 -2.0993 1.2162 N 0 0 0 0 0 0 | |
| 39954 -4.1908 -3.1205 0.4629 C 0 0 0 0 0 0 | |
| 39955 -2.9496 -3.2678 0.0003 N 0 0 0 0 0 0 | |
| 39956 -2.0517 -2.3191 0.3226 C 0 0 0 0 0 0 | |
| 39957 -2.3419 -1.2018 1.1066 C 0 0 0 0 0 0 | |
| 39958 -3.6716 -1.1690 1.5360 C 0 0 0 0 0 0 | |
| 39959 -0.7479 -2.4307 -0.1340 C 0 0 0 0 0 0 | |
| 39960 0.2190 -1.4748 0.1829 C 0 0 0 0 0 0 | |
| 39961 -0.1431 -0.3921 0.9696 C 0 0 0 0 0 0 | |
| 39962 -1.4132 -0.2492 1.4302 N 0 0 0 0 0 0 | |
| 39963 0.8716 0.6755 1.3520 C 0 0 0 0 0 0 | |
| 39964 1.3121 1.4790 0.1913 N 0 0 0 0 0 0 | |
| 39965 2.5703 1.3824 -0.3875 C 0 0 0 0 0 0 | |
| 39966 2.9857 2.2684 -1.4006 C 0 0 0 0 0 0 | |
| 39967 4.2542 2.1966 -1.9954 C 0 0 0 0 0 0 | |
| 39968 5.1602 1.2226 -1.5943 C 0 0 0 0 0 0 | |
| 39969 4.7862 0.3230 -0.5993 C 0 0 0 0 0 0 | |
| 39970 3.5103 0.4065 -0.0129 C 0 0 0 0 0 0 | |
| 39971 -4.1421 -0.0992 2.2901 N 0 0 0 0 0 0 | |
| 39972 -5.1023 -4.0784 0.1465 N 0 0 0 0 0 0 | |
| 39973 0.3331 2.4568 -0.2999 C 0 0 0 0 0 0 | |
| 39974 5.8486 -0.9251 -0.0407 Cl 0 0 0 0 0 0 | |
| 39975 6.7084 1.1822 -2.3587 Cl 0 0 0 0 0 0 | |
| 39976 -0.4670 -3.2820 -0.7510 H 0 0 0 0 0 0 | |
| 39977 1.2332 -1.5863 -0.1887 H 0 0 0 0 0 0 | |
| 39978 1.6941 0.2155 1.9076 H 0 0 0 0 0 0 | |
| 39979 0.4020 1.3527 2.0785 H 0 0 0 0 0 0 | |
| 39980 2.3284 3.0590 -1.7597 H 0 0 0 0 0 0 | |
| 39981 4.5174 2.9131 -2.7711 H 0 0 0 0 0 0 | |
| 39982 3.2746 -0.3332 0.7460 H 0 0 0 0 0 0 | |
| 39983 -3.4735 0.3708 2.8942 H 0 0 0 0 0 0 | |
| 39984 -5.1024 -0.1511 2.6112 H 0 0 0 0 0 0 | |
| 39985 -4.8234 -4.8703 -0.4137 H 0 0 0 0 0 0 | |
| 39986 -6.0472 -4.0053 0.4942 H 0 0 0 0 0 0 | |
| 39987 0.1188 2.2933 -1.3615 H 0 0 0 0 0 0 | |
| 39988 0.6964 3.4789 -0.1496 H 0 0 0 0 0 0 | |
| 39989 -0.6212 2.3787 0.2329 H 0 0 0 0 0 0 | |
| 39990 1 2 2 0 0 0 | |
| 39991 1 6 1 0 0 0 | |
| 39992 2 3 1 0 0 0 | |
| 39993 2 20 1 0 0 0 | |
| 39994 3 4 2 0 0 0 | |
| 39995 4 5 1 0 0 0 | |
| 39996 4 7 1 0 0 0 | |
| 39997 5 6 2 0 0 0 | |
| 39998 5 10 1 0 0 0 | |
| 39999 6 19 1 0 0 0 | |
| 40000 7 8 2 0 0 0 | |
| 40001 7 24 1 0 0 0 | |
| 40002 8 9 1 0 0 0 | |
| 40003 8 25 1 0 0 0 | |
| 40004 9 10 2 0 0 0 | |
| 40005 9 11 1 0 0 0 | |
| 40006 11 12 1 0 0 0 | |
| 40007 11 26 1 0 0 0 | |
| 40008 11 27 1 0 0 0 | |
| 40009 12 13 1 0 0 0 | |
| 40010 12 21 1 0 0 0 | |
| 40011 13 14 2 0 0 0 | |
| 40012 13 18 1 0 0 0 | |
| 40013 14 15 1 0 0 0 | |
| 40014 14 28 1 0 0 0 | |
| 40015 15 16 2 0 0 0 | |
| 40016 15 29 1 0 0 0 | |
| 40017 16 17 1 0 0 0 | |
| 40018 16 23 1 0 0 0 | |
| 40019 17 18 2 0 0 0 | |
| 40020 17 22 1 0 0 0 | |
| 40021 18 30 1 0 0 0 | |
| 40022 19 31 1 0 0 0 | |
| 40023 19 32 1 0 0 0 | |
| 40024 20 33 1 0 0 0 | |
| 40025 20 34 1 0 0 0 | |
| 40026 21 35 1 0 0 0 | |
| 40027 21 36 1 0 0 0 | |
| 40028 21 37 1 0 0 0 | |
| 40029 M END | |
| 40030 > <Name> | |
| 40031 14-10 | |
| 40032 | |
| 40033 > <Family> | |
| 40034 I.1 | |
| 40035 | |
| 40036 > <PC_uM> | |
| 40037 0.022000 | |
| 40038 | |
| 40039 > <TG_uM> | |
| 40040 0.098000 | |
| 40041 | |
| 40042 > <RL_uM> | |
| 40043 0.032000 | |
| 40044 | |
| 40045 > <set> | |
| 40046 0 | |
| 40047 | |
| 40048 $$$$ | |
| 40049 21-3 | |
| 40050 Cerius2 12180216033D 1 1.00000 | |
| 40051 Structure written by MMmdl. | |
| 40052 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 40053 -4.9156 -1.0475 0.5435 N 0 0 0 0 0 0 | |
| 40054 -4.8031 -2.3682 0.4142 C 0 0 0 0 0 0 | |
| 40055 -3.6435 -3.0160 0.3105 N 0 0 0 0 0 0 | |
| 40056 -2.5182 -2.2796 0.3367 C 0 0 0 0 0 0 | |
| 40057 -2.4946 -0.8898 0.4694 C 0 0 0 0 0 0 | |
| 40058 -3.7716 -0.3336 0.5817 C 0 0 0 0 0 0 | |
| 40059 -1.2893 -2.9109 0.2265 C 0 0 0 0 0 0 | |
| 40060 -0.0962 -2.1880 0.2471 C 0 0 0 0 0 0 | |
| 40061 -0.1533 -0.8090 0.3839 C 0 0 0 0 0 0 | |
| 40062 -1.3377 -0.1567 0.4956 N 0 0 0 0 0 0 | |
| 40063 1.1138 0.0160 0.3913 C 0 0 0 0 0 0 | |
| 40064 1.7105 0.3368 -1.3118 S 0 0 0 0 0 0 | |
| 40065 3.2716 1.1173 -0.9450 C 0 0 0 0 0 0 | |
| 40066 3.3475 2.2782 -0.1686 C 0 0 0 0 0 0 | |
| 40067 4.5842 2.8751 0.0896 C 0 0 0 0 0 0 | |
| 40068 5.7507 2.3201 -0.4334 C 0 0 0 0 0 0 | |
| 40069 5.6817 1.1711 -1.2189 C 0 0 0 0 0 0 | |
| 40070 4.4454 0.5740 -1.4777 C 0 0 0 0 0 0 | |
| 40071 -3.9354 1.0444 0.6725 N 0 0 0 0 0 0 | |
| 40072 -5.9447 -3.1056 0.3839 N 0 0 0 0 0 0 | |
| 40073 -1.2504 -3.9932 0.1190 H 0 0 0 0 0 0 | |
| 40074 0.8556 -2.7044 0.1540 H 0 0 0 0 0 0 | |
| 40075 1.8885 -0.5044 0.9655 H 0 0 0 0 0 0 | |
| 40076 0.9141 0.9698 0.8908 H 0 0 0 0 0 0 | |
| 40077 2.4493 2.7396 0.2370 H 0 0 0 0 0 0 | |
| 40078 4.6355 3.7775 0.6964 H 0 0 0 0 0 0 | |
| 40079 6.7139 2.7862 -0.2325 H 0 0 0 0 0 0 | |
| 40080 6.5911 0.7389 -1.6328 H 0 0 0 0 0 0 | |
| 40081 4.4123 -0.3218 -2.0959 H 0 0 0 0 0 0 | |
| 40082 -3.1869 1.5739 1.1106 H 0 0 0 0 0 0 | |
| 40083 -4.8815 1.3873 0.7943 H 0 0 0 0 0 0 | |
| 40084 -5.8909 -4.1089 0.2873 H 0 0 0 0 0 0 | |
| 40085 -6.8403 -2.6462 0.4594 H 0 0 0 0 0 0 | |
| 40086 1 2 2 0 0 0 | |
| 40087 1 6 1 0 0 0 | |
| 40088 2 3 1 0 0 0 | |
| 40089 2 20 1 0 0 0 | |
| 40090 3 4 2 0 0 0 | |
| 40091 4 5 1 0 0 0 | |
| 40092 4 7 1 0 0 0 | |
| 40093 5 6 2 0 0 0 | |
| 40094 5 10 1 0 0 0 | |
| 40095 6 19 1 0 0 0 | |
| 40096 7 8 2 0 0 0 | |
| 40097 7 21 1 0 0 0 | |
| 40098 8 9 1 0 0 0 | |
| 40099 8 22 1 0 0 0 | |
| 40100 9 10 2 0 0 0 | |
| 40101 9 11 1 0 0 0 | |
| 40102 11 12 1 0 0 0 | |
| 40103 11 23 1 0 0 0 | |
| 40104 11 24 1 0 0 0 | |
| 40105 12 13 1 0 0 0 | |
| 40106 13 14 2 0 0 0 | |
| 40107 13 18 1 0 0 0 | |
| 40108 14 15 1 0 0 0 | |
| 40109 14 25 1 0 0 0 | |
| 40110 15 16 2 0 0 0 | |
| 40111 15 26 1 0 0 0 | |
| 40112 16 17 1 0 0 0 | |
| 40113 16 27 1 0 0 0 | |
| 40114 17 18 2 0 0 0 | |
| 40115 17 28 1 0 0 0 | |
| 40116 18 29 1 0 0 0 | |
| 40117 19 30 1 0 0 0 | |
| 40118 19 31 1 0 0 0 | |
| 40119 20 32 1 0 0 0 | |
| 40120 20 33 1 0 0 0 | |
| 40121 M END | |
| 40122 > <Name> | |
| 40123 21-3 | |
| 40124 | |
| 40125 > <Family> | |
| 40126 I.1 | |
| 40127 | |
| 40128 > <PC_uM> | |
| 40129 2.000000 | |
| 40130 | |
| 40131 > <TG_uM> | |
| 40132 0.130000 | |
| 40133 | |
| 40134 > <RL_uM> | |
| 40135 0.520000 | |
| 40136 | |
| 40137 > <set> | |
| 40138 0 | |
| 40139 | |
| 40140 $$$$ | |
| 40141 21-4 | |
| 40142 Cerius2 12180216033D 1 1.00000 | |
| 40143 Structure written by MMmdl. | |
| 40144 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 40145 -4.3353 -0.8388 0.6133 N 0 0 0 0 0 0 | |
| 40146 -4.4814 -2.1623 0.6193 C 0 0 0 0 0 0 | |
| 40147 -3.4809 -3.0285 0.4648 N 0 0 0 0 0 0 | |
| 40148 -2.2465 -2.5241 0.2892 C 0 0 0 0 0 0 | |
| 40149 -1.9544 -1.1586 0.2638 C 0 0 0 0 0 0 | |
| 40150 -3.0851 -0.3586 0.4501 C 0 0 0 0 0 0 | |
| 40151 -1.1769 -3.3897 0.1199 C 0 0 0 0 0 0 | |
| 40152 0.1217 -2.9145 -0.0662 C 0 0 0 0 0 0 | |
| 40153 0.3352 -1.5445 -0.0808 C 0 0 0 0 0 0 | |
| 40154 -0.6899 -0.6641 0.0849 N 0 0 0 0 0 0 | |
| 40155 1.7485 -1.0077 -0.2815 C 0 0 0 0 0 0 | |
| 40156 1.7574 0.4502 -0.3090 N 0 0 0 0 0 0 | |
| 40157 2.8735 1.2362 -0.4763 C 0 0 0 0 0 0 | |
| 40158 2.7297 2.6305 -0.4831 C 0 0 0 0 0 0 | |
| 40159 3.8300 3.4784 -0.6502 C 0 0 0 0 0 0 | |
| 40160 5.1023 2.9413 -0.8146 C 0 0 0 0 0 0 | |
| 40161 5.2689 1.5600 -0.8113 C 0 0 0 0 0 0 | |
| 40162 4.1627 0.7179 -0.6435 C 0 0 0 0 0 0 | |
| 40163 -2.9846 1.0277 0.4055 N 0 0 0 0 0 0 | |
| 40164 -5.7327 -2.6648 0.7923 N 0 0 0 0 0 0 | |
| 40165 -1.3504 -4.4641 0.1318 H 0 0 0 0 0 0 | |
| 40166 0.9448 -3.6121 -0.1970 H 0 0 0 0 0 0 | |
| 40167 2.1348 -1.3994 -1.2295 H 0 0 0 0 0 0 | |
| 40168 2.3740 -1.3691 0.5429 H 0 0 0 0 0 0 | |
| 40169 0.8390 0.8800 -0.1887 H 0 0 0 0 0 0 | |
| 40170 1.7438 3.0765 -0.3564 H 0 0 0 0 0 0 | |
| 40171 3.6881 4.5576 -0.6514 H 0 0 0 0 0 0 | |
| 40172 5.9613 3.5967 -0.9451 H 0 0 0 0 0 0 | |
| 40173 6.2613 1.1310 -0.9393 H 0 0 0 0 0 0 | |
| 40174 4.3373 -0.3561 -0.6470 H 0 0 0 0 0 0 | |
| 40175 -2.1053 1.4393 0.7046 H 0 0 0 0 0 0 | |
| 40176 -3.8309 1.5546 0.5891 H 0 0 0 0 0 0 | |
| 40177 -5.8752 -3.6639 0.8001 H 0 0 0 0 0 0 | |
| 40178 -6.5131 -2.0357 0.9110 H 0 0 0 0 0 0 | |
| 40179 1 2 2 0 0 0 | |
| 40180 1 6 1 0 0 0 | |
| 40181 2 3 1 0 0 0 | |
| 40182 2 20 1 0 0 0 | |
| 40183 3 4 2 0 0 0 | |
| 40184 4 5 1 0 0 0 | |
| 40185 4 7 1 0 0 0 | |
| 40186 5 6 2 0 0 0 | |
| 40187 5 10 1 0 0 0 | |
| 40188 6 19 1 0 0 0 | |
| 40189 7 8 2 0 0 0 | |
| 40190 7 21 1 0 0 0 | |
| 40191 8 9 1 0 0 0 | |
| 40192 8 22 1 0 0 0 | |
| 40193 9 10 2 0 0 0 | |
| 40194 9 11 1 0 0 0 | |
| 40195 11 12 1 0 0 0 | |
| 40196 11 23 1 0 0 0 | |
| 40197 11 24 1 0 0 0 | |
| 40198 12 13 1 0 0 0 | |
| 40199 12 25 1 0 0 0 | |
| 40200 13 14 2 0 0 0 | |
| 40201 13 18 1 0 0 0 | |
| 40202 14 15 1 0 0 0 | |
| 40203 14 26 1 0 0 0 | |
| 40204 15 16 2 0 0 0 | |
| 40205 15 27 1 0 0 0 | |
| 40206 16 17 1 0 0 0 | |
| 40207 16 28 1 0 0 0 | |
| 40208 17 18 2 0 0 0 | |
| 40209 17 29 1 0 0 0 | |
| 40210 18 30 1 0 0 0 | |
| 40211 19 31 1 0 0 0 | |
| 40212 19 32 1 0 0 0 | |
| 40213 20 33 1 0 0 0 | |
| 40214 20 34 1 0 0 0 | |
| 40215 M END | |
| 40216 > <Name> | |
| 40217 21-4 | |
| 40218 | |
| 40219 > <Family> | |
| 40220 I.1 | |
| 40221 | |
| 40222 > <PC_uM> | |
| 40223 1.700000 | |
| 40224 | |
| 40225 > <TG_uM> | |
| 40226 0.085000 | |
| 40227 | |
| 40228 > <RL_uM> | |
| 40229 0.260000 | |
| 40230 | |
| 40231 > <set> | |
| 40232 0 | |
| 40233 | |
| 40234 $$$$ | |
| 40235 21-5 | |
| 40236 Cerius2 12180216033D 1 1.00000 | |
| 40237 Structure written by MMmdl. | |
| 40238 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 40239 -4.2936 -1.8484 0.9095 N 0 0 0 0 0 0 | |
| 40240 -3.9077 -2.9072 0.2006 C 0 0 0 0 0 0 | |
| 40241 -2.6437 -3.1694 -0.1296 N 0 0 0 0 0 0 | |
| 40242 -1.7024 -2.3048 0.2888 C 0 0 0 0 0 0 | |
| 40243 -1.9703 -1.1621 1.0444 C 0 0 0 0 0 0 | |
| 40244 -3.3288 -1.0043 1.3281 C 0 0 0 0 0 0 | |
| 40245 -0.3740 -2.5348 -0.0311 C 0 0 0 0 0 0 | |
| 40246 0.6368 -1.6695 0.3899 C 0 0 0 0 0 0 | |
| 40247 0.2947 -0.5594 1.1465 C 0 0 0 0 0 0 | |
| 40248 -0.9985 -0.2978 1.4715 N 0 0 0 0 0 0 | |
| 40249 1.3585 0.4137 1.6326 C 0 0 0 0 0 0 | |
| 40250 1.7020 1.4242 0.6092 N 0 0 0 0 0 0 | |
| 40251 2.7803 1.3043 -0.2584 C 0 0 0 0 0 0 | |
| 40252 2.9662 2.1899 -1.3380 C 0 0 0 0 0 0 | |
| 40253 4.0557 2.0929 -2.2160 C 0 0 0 0 0 0 | |
| 40254 5.0056 1.0978 -2.0403 C 0 0 0 0 0 0 | |
| 40255 4.8605 0.2066 -0.9868 C 0 0 0 0 0 0 | |
| 40256 3.7673 0.3141 -0.1134 C 0 0 0 0 0 0 | |
| 40257 -3.7788 0.1095 2.0293 N 0 0 0 0 0 0 | |
| 40258 -4.8647 -3.7788 -0.2143 N 0 0 0 0 0 0 | |
| 40259 0.7151 2.4961 0.4314 C 0 0 0 0 0 0 | |
| 40260 -0.1102 -3.4094 -0.6228 H 0 0 0 0 0 0 | |
| 40261 1.6700 -1.8733 0.1246 H 0 0 0 0 0 0 | |
| 40262 2.2242 -0.1356 2.0144 H 0 0 0 0 0 0 | |
| 40263 0.9637 0.9309 2.5179 H 0 0 0 0 0 0 | |
| 40264 2.2580 2.9927 -1.5349 H 0 0 0 0 0 0 | |
| 40265 4.1545 2.8028 -3.0355 H 0 0 0 0 0 0 | |
| 40266 5.8537 1.0187 -2.7170 H 0 0 0 0 0 0 | |
| 40267 5.5992 -0.5784 -0.8317 H 0 0 0 0 0 0 | |
| 40268 3.7328 -0.4139 0.6923 H 0 0 0 0 0 0 | |
| 40269 -3.1425 0.5166 2.7088 H 0 0 0 0 0 0 | |
| 40270 -4.7693 0.1464 2.2415 H 0 0 0 0 0 0 | |
| 40271 -4.6013 -4.5973 -0.7429 H 0 0 0 0 0 0 | |
| 40272 -5.8306 -3.6136 0.0276 H 0 0 0 0 0 0 | |
| 40273 0.1726 2.3707 -0.5122 H 0 0 0 0 0 0 | |
| 40274 1.1979 3.4793 0.4524 H 0 0 0 0 0 0 | |
| 40275 -0.0282 2.4992 1.2362 H 0 0 0 0 0 0 | |
| 40276 1 2 2 0 0 0 | |
| 40277 1 6 1 0 0 0 | |
| 40278 2 3 1 0 0 0 | |
| 40279 2 20 1 0 0 0 | |
| 40280 3 4 2 0 0 0 | |
| 40281 4 5 1 0 0 0 | |
| 40282 4 7 1 0 0 0 | |
| 40283 5 6 2 0 0 0 | |
| 40284 5 10 1 0 0 0 | |
| 40285 6 19 1 0 0 0 | |
| 40286 7 8 2 0 0 0 | |
| 40287 7 22 1 0 0 0 | |
| 40288 8 9 1 0 0 0 | |
| 40289 8 23 1 0 0 0 | |
| 40290 9 10 2 0 0 0 | |
| 40291 9 11 1 0 0 0 | |
| 40292 11 12 1 0 0 0 | |
| 40293 11 24 1 0 0 0 | |
| 40294 11 25 1 0 0 0 | |
| 40295 12 13 1 0 0 0 | |
| 40296 12 21 1 0 0 0 | |
| 40297 13 14 2 0 0 0 | |
| 40298 13 18 1 0 0 0 | |
| 40299 14 15 1 0 0 0 | |
| 40300 14 26 1 0 0 0 | |
| 40301 15 16 2 0 0 0 | |
| 40302 15 27 1 0 0 0 | |
| 40303 16 17 1 0 0 0 | |
| 40304 16 28 1 0 0 0 | |
| 40305 17 18 2 0 0 0 | |
| 40306 17 29 1 0 0 0 | |
| 40307 18 30 1 0 0 0 | |
| 40308 19 31 1 0 0 0 | |
| 40309 19 32 1 0 0 0 | |
| 40310 20 33 1 0 0 0 | |
| 40311 20 34 1 0 0 0 | |
| 40312 21 35 1 0 0 0 | |
| 40313 21 36 1 0 0 0 | |
| 40314 21 37 1 0 0 0 | |
| 40315 M END | |
| 40316 > <Name> | |
| 40317 21-5 | |
| 40318 | |
| 40319 > <Family> | |
| 40320 I.1 | |
| 40321 | |
| 40322 > <PC_uM> | |
| 40323 0.290000 | |
| 40324 | |
| 40325 > <TG_uM> | |
| 40326 0.008400 | |
| 40327 | |
| 40328 > <RL_uM> | |
| 40329 0.024000 | |
| 40330 | |
| 40331 > <set> | |
| 40332 0 | |
| 40333 | |
| 40334 $$$$ | |
| 40335 21-6 | |
| 40336 Cerius2 12180216033D 1 1.00000 | |
| 40337 Structure written by MMmdl. | |
| 40338 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 40339 -4.8710 0.4169 -0.6090 N 0 0 0 0 0 0 | |
| 40340 -4.9812 -0.8929 -0.8223 C 0 0 0 0 0 0 | |
| 40341 -3.9609 -1.7487 -0.7796 N 0 0 0 0 0 0 | |
| 40342 -2.7433 -1.2476 -0.5051 C 0 0 0 0 0 0 | |
| 40343 -2.4894 0.1036 -0.2594 C 0 0 0 0 0 0 | |
| 40344 -3.6418 0.8921 -0.3211 C 0 0 0 0 0 0 | |
| 40345 -1.6517 -2.1004 -0.4590 C 0 0 0 0 0 0 | |
| 40346 -0.3701 -1.6255 -0.1790 C 0 0 0 0 0 0 | |
| 40347 -0.1980 -0.2707 0.0654 C 0 0 0 0 0 0 | |
| 40348 -1.2423 0.5958 0.0210 N 0 0 0 0 0 0 | |
| 40349 1.1903 0.2864 0.3461 C 0 0 0 0 0 0 | |
| 40350 1.9121 0.5162 -0.8988 N 0 0 0 0 0 0 | |
| 40351 3.2127 0.9825 -1.0182 C 0 0 0 0 0 0 | |
| 40352 3.7100 1.1252 -2.3291 C 0 0 0 0 0 0 | |
| 40353 5.0096 1.5657 -2.5849 C 0 0 0 0 0 0 | |
| 40354 5.8515 1.8706 -1.5261 C 0 0 0 0 0 0 | |
| 40355 5.3945 1.7328 -0.2152 C 0 0 0 0 0 0 | |
| 40356 4.0877 1.2896 0.0522 C 0 0 0 0 0 0 | |
| 40357 -3.5642 2.2699 -0.1505 N 0 0 0 0 0 0 | |
| 40358 -6.2141 -1.3914 -1.1045 N 0 0 0 0 0 0 | |
| 40359 3.5979 1.1437 1.3271 O 0 0 0 0 0 0 | |
| 40360 4.4741 1.4171 2.4180 C 0 0 0 0 0 0 | |
| 40361 -1.7928 -3.1628 -0.6481 H 0 0 0 0 0 0 | |
| 40362 0.4746 -2.3090 -0.1580 H 0 0 0 0 0 0 | |
| 40363 1.7224 -0.4293 0.9835 H 0 0 0 0 0 0 | |
| 40364 1.0764 1.2274 0.8968 H 0 0 0 0 0 0 | |
| 40365 1.3573 0.4353 -1.7497 H 0 0 0 0 0 0 | |
| 40366 3.0724 0.8883 -3.1810 H 0 0 0 0 0 0 | |
| 40367 5.3588 1.6673 -3.6106 H 0 0 0 0 0 0 | |
| 40368 6.8665 2.2151 -1.7163 H 0 0 0 0 0 0 | |
| 40369 6.0912 1.9833 0.5804 H 0 0 0 0 0 0 | |
| 40370 -2.8225 2.6244 0.4466 H 0 0 0 0 0 0 | |
| 40371 -4.4375 2.7843 -0.1638 H 0 0 0 0 0 0 | |
| 40372 -6.3289 -2.3801 -1.2719 H 0 0 0 0 0 0 | |
| 40373 -7.0079 -0.7695 -1.1484 H 0 0 0 0 0 0 | |
| 40374 3.9197 1.2300 3.3427 H 0 0 0 0 0 0 | |
| 40375 4.7815 2.4677 2.4220 H 0 0 0 0 0 0 | |
| 40376 5.3388 0.7456 2.4074 H 0 0 0 0 0 0 | |
| 40377 1 2 2 0 0 0 | |
| 40378 1 6 1 0 0 0 | |
| 40379 2 3 1 0 0 0 | |
| 40380 2 20 1 0 0 0 | |
| 40381 3 4 2 0 0 0 | |
| 40382 4 5 1 0 0 0 | |
| 40383 4 7 1 0 0 0 | |
| 40384 5 6 2 0 0 0 | |
| 40385 5 10 1 0 0 0 | |
| 40386 6 19 1 0 0 0 | |
| 40387 7 8 2 0 0 0 | |
| 40388 7 23 1 0 0 0 | |
| 40389 8 9 1 0 0 0 | |
| 40390 8 24 1 0 0 0 | |
| 40391 9 10 2 0 0 0 | |
| 40392 9 11 1 0 0 0 | |
| 40393 11 12 1 0 0 0 | |
| 40394 11 25 1 0 0 0 | |
| 40395 11 26 1 0 0 0 | |
| 40396 12 13 1 0 0 0 | |
| 40397 12 27 1 0 0 0 | |
| 40398 13 14 2 0 0 0 | |
| 40399 13 18 1 0 0 0 | |
| 40400 14 15 1 0 0 0 | |
| 40401 14 28 1 0 0 0 | |
| 40402 15 16 2 0 0 0 | |
| 40403 15 29 1 0 0 0 | |
| 40404 16 17 1 0 0 0 | |
| 40405 16 30 1 0 0 0 | |
| 40406 17 18 2 0 0 0 | |
| 40407 17 31 1 0 0 0 | |
| 40408 18 21 1 0 0 0 | |
| 40409 19 32 1 0 0 0 | |
| 40410 19 33 1 0 0 0 | |
| 40411 20 34 1 0 0 0 | |
| 40412 20 35 1 0 0 0 | |
| 40413 21 22 1 0 0 0 | |
| 40414 22 36 1 0 0 0 | |
| 40415 22 37 1 0 0 0 | |
| 40416 22 38 1 0 0 0 | |
| 40417 M END | |
| 40418 > <Name> | |
| 40419 21-6 | |
| 40420 | |
| 40421 > <Family> | |
| 40422 I.1 | |
| 40423 | |
| 40424 > <PC_uM> | |
| 40425 2.700000 | |
| 40426 | |
| 40427 > <TG_uM> | |
| 40428 0.120000 | |
| 40429 | |
| 40430 > <RL_uM> | |
| 40431 0.420000 | |
| 40432 | |
| 40433 > <set> | |
| 40434 0 | |
| 40435 | |
| 40436 $$$$ | |
| 40437 21-7 | |
| 40438 Cerius2 12180216033D 1 1.00000 | |
| 40439 Structure written by MMmdl. | |
| 40440 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 40441 -4.4072 0.5558 0.6924 N 0 0 0 0 0 0 | |
| 40442 -4.8927 -0.6031 0.2512 C 0 0 0 0 0 0 | |
| 40443 -4.2172 -1.4553 -0.5185 N 0 0 0 0 0 0 | |
| 40444 -2.9647 -1.1136 -0.8697 C 0 0 0 0 0 0 | |
| 40445 -2.3354 0.0684 -0.4747 C 0 0 0 0 0 0 | |
| 40446 -3.1437 0.8683 0.3377 C 0 0 0 0 0 0 | |
| 40447 -2.2275 -1.9670 -1.6755 C 0 0 0 0 0 0 | |
| 40448 -0.9248 -1.6546 -2.0660 C 0 0 0 0 0 0 | |
| 40449 -0.3639 -0.4621 -1.6313 C 0 0 0 0 0 0 | |
| 40450 -1.0583 0.3986 -0.8420 N 0 0 0 0 0 0 | |
| 40451 1.0576 -0.0881 -2.0320 C 0 0 0 0 0 0 | |
| 40452 2.0329 -0.3023 -0.9423 N 0 0 0 0 0 0 | |
| 40453 3.1804 0.5102 -0.9113 C 0 0 0 0 0 0 | |
| 40454 3.8314 0.8869 -2.1003 C 0 0 0 0 0 0 | |
| 40455 4.9824 1.6777 -2.0810 C 0 0 0 0 0 0 | |
| 40456 5.5080 2.1085 -0.8692 C 0 0 0 0 0 0 | |
| 40457 4.8850 1.7522 0.3276 C 0 0 0 0 0 0 | |
| 40458 3.7283 0.9598 0.3195 C 0 0 0 0 0 0 | |
| 40459 -2.6935 2.1076 0.7792 N 0 0 0 0 0 0 | |
| 40460 -6.1614 -0.9392 0.6057 N 0 0 0 0 0 0 | |
| 40461 3.0431 0.5957 1.4562 O 0 0 0 0 0 0 | |
| 40462 3.5726 1.0205 2.7094 C 0 0 0 0 0 0 | |
| 40463 2.2540 -1.6801 -0.4944 C 0 0 0 0 0 0 | |
| 40464 -2.6710 -2.9021 -2.0124 H 0 0 0 0 0 0 | |
| 40465 -0.3669 -2.3417 -2.6966 H 0 0 0 0 0 0 | |
| 40466 1.0273 0.9737 -2.3113 H 0 0 0 0 0 0 | |
| 40467 1.3587 -0.6475 -2.9267 H 0 0 0 0 0 0 | |
| 40468 3.4629 0.5505 -3.0676 H 0 0 0 0 0 0 | |
| 40469 5.4696 1.9512 -3.0153 H 0 0 0 0 0 0 | |
| 40470 6.4056 2.7245 -0.8528 H 0 0 0 0 0 0 | |
| 40471 5.3281 2.1164 1.2505 H 0 0 0 0 0 0 | |
| 40472 -1.6920 2.2181 0.9108 H 0 0 0 0 0 0 | |
| 40473 -3.3056 2.6245 1.4000 H 0 0 0 0 0 0 | |
| 40474 -6.5580 -1.8096 0.2836 H 0 0 0 0 0 0 | |
| 40475 -6.7020 -0.3139 1.1851 H 0 0 0 0 0 0 | |
| 40476 2.9184 0.6310 3.4952 H 0 0 0 0 0 0 | |
| 40477 3.5718 2.1126 2.7868 H 0 0 0 0 0 0 | |
| 40478 4.5733 0.6082 2.8750 H 0 0 0 0 0 0 | |
| 40479 2.8889 -1.7371 0.3961 H 0 0 0 0 0 0 | |
| 40480 2.7300 -2.2659 -1.2888 H 0 0 0 0 0 0 | |
| 40481 1.3076 -2.1630 -0.2331 H 0 0 0 0 0 0 | |
| 40482 1 2 2 0 0 0 | |
| 40483 1 6 1 0 0 0 | |
| 40484 2 3 1 0 0 0 | |
| 40485 2 20 1 0 0 0 | |
| 40486 3 4 2 0 0 0 | |
| 40487 4 5 1 0 0 0 | |
| 40488 4 7 1 0 0 0 | |
| 40489 5 6 2 0 0 0 | |
| 40490 5 10 1 0 0 0 | |
| 40491 6 19 1 0 0 0 | |
| 40492 7 8 2 0 0 0 | |
| 40493 7 24 1 0 0 0 | |
| 40494 8 9 1 0 0 0 | |
| 40495 8 25 1 0 0 0 | |
| 40496 9 10 2 0 0 0 | |
| 40497 9 11 1 0 0 0 | |
| 40498 11 12 1 0 0 0 | |
| 40499 11 26 1 0 0 0 | |
| 40500 11 27 1 0 0 0 | |
| 40501 12 13 1 0 0 0 | |
| 40502 12 23 1 0 0 0 | |
| 40503 13 14 2 0 0 0 | |
| 40504 13 18 1 0 0 0 | |
| 40505 14 15 1 0 0 0 | |
| 40506 14 28 1 0 0 0 | |
| 40507 15 16 2 0 0 0 | |
| 40508 15 29 1 0 0 0 | |
| 40509 16 17 1 0 0 0 | |
| 40510 16 30 1 0 0 0 | |
| 40511 17 18 2 0 0 0 | |
| 40512 17 31 1 0 0 0 | |
| 40513 18 21 1 0 0 0 | |
| 40514 19 32 1 0 0 0 | |
| 40515 19 33 1 0 0 0 | |
| 40516 20 34 1 0 0 0 | |
| 40517 20 35 1 0 0 0 | |
| 40518 21 22 1 0 0 0 | |
| 40519 22 36 1 0 0 0 | |
| 40520 22 37 1 0 0 0 | |
| 40521 22 38 1 0 0 0 | |
| 40522 23 39 1 0 0 0 | |
| 40523 23 40 1 0 0 0 | |
| 40524 23 41 1 0 0 0 | |
| 40525 M END | |
| 40526 > <Name> | |
| 40527 21-7 | |
| 40528 | |
| 40529 > <Family> | |
| 40530 I.1 | |
| 40531 | |
| 40532 > <PC_uM> | |
| 40533 0.510000 | |
| 40534 | |
| 40535 > <TG_uM> | |
| 40536 0.026000 | |
| 40537 | |
| 40538 > <RL_uM> | |
| 40539 0.120000 | |
| 40540 | |
| 40541 > <set> | |
| 40542 2 | |
| 40543 | |
| 40544 $$$$ | |
| 40545 21-8 | |
| 40546 Cerius2 12180216033D 1 1.00000 | |
| 40547 Structure written by MMmdl. | |
| 40548 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 40549 -5.2531 -0.3293 -0.0452 N 0 0 0 0 0 0 | |
| 40550 -5.2681 -1.6609 -0.0551 C 0 0 0 0 0 0 | |
| 40551 -4.1896 -2.4248 0.1140 N 0 0 0 0 0 0 | |
| 40552 -3.0128 -1.8016 0.3034 C 0 0 0 0 0 0 | |
| 40553 -2.8576 -0.4141 0.3375 C 0 0 0 0 0 0 | |
| 40554 -4.0628 0.2709 0.1612 C 0 0 0 0 0 0 | |
| 40555 -1.8637 -2.5569 0.4770 C 0 0 0 0 0 0 | |
| 40556 -0.6217 -1.9539 0.6767 C 0 0 0 0 0 0 | |
| 40557 -0.5477 -0.5688 0.7062 C 0 0 0 0 0 0 | |
| 40558 -1.6506 0.2034 0.5334 N 0 0 0 0 0 0 | |
| 40559 0.7930 0.1213 0.8978 C 0 0 0 0 0 0 | |
| 40560 1.5712 0.0978 -0.3355 N 0 0 0 0 0 0 | |
| 40561 2.8521 0.5959 -0.4588 C 0 0 0 0 0 0 | |
| 40562 3.4859 0.5313 -1.7052 C 0 0 0 0 0 0 | |
| 40563 4.7896 1.0018 -1.8829 C 0 0 0 0 0 0 | |
| 40564 5.4927 1.5439 -0.8080 C 0 0 0 0 0 0 | |
| 40565 4.8901 1.6120 0.4454 C 0 0 0 0 0 0 | |
| 40566 3.5804 1.1350 0.6093 C 0 0 0 0 0 0 | |
| 40567 -4.0848 1.6607 0.1198 N 0 0 0 0 0 0 | |
| 40568 -6.4603 -2.2837 -0.2522 N 0 0 0 0 0 0 | |
| 40569 5.4623 2.1145 1.5831 O 0 0 0 0 0 0 | |
| 40570 6.7934 2.6155 1.4654 C 0 0 0 0 0 0 | |
| 40571 -1.9273 -3.6431 0.4547 H 0 0 0 0 0 0 | |
| 40572 0.2697 -2.5631 0.8023 H 0 0 0 0 0 0 | |
| 40573 1.3316 -0.3838 1.7086 H 0 0 0 0 0 0 | |
| 40574 0.6151 1.1583 1.2068 H 0 0 0 0 0 0 | |
| 40575 1.0744 -0.1834 -1.1796 H 0 0 0 0 0 0 | |
| 40576 2.9636 0.1086 -2.5629 H 0 0 0 0 0 0 | |
| 40577 5.2571 0.9423 -2.8644 H 0 0 0 0 0 0 | |
| 40578 6.5041 1.8987 -0.9856 H 0 0 0 0 0 0 | |
| 40579 3.1373 1.1987 1.6009 H 0 0 0 0 0 0 | |
| 40580 -3.3760 2.1533 0.6559 H 0 0 0 0 0 0 | |
| 40581 -4.9929 2.1027 0.0325 H 0 0 0 0 0 0 | |
| 40582 -6.5030 -3.2921 -0.2650 H 0 0 0 0 0 0 | |
| 40583 -7.2964 -1.7344 -0.3859 H 0 0 0 0 0 0 | |
| 40584 7.0994 2.9803 2.4506 H 0 0 0 0 0 0 | |
| 40585 6.8360 3.4591 0.7688 H 0 0 0 0 0 0 | |
| 40586 7.4878 1.8213 1.1726 H 0 0 0 0 0 0 | |
| 40587 1 2 2 0 0 0 | |
| 40588 1 6 1 0 0 0 | |
| 40589 2 3 1 0 0 0 | |
| 40590 2 20 1 0 0 0 | |
| 40591 3 4 2 0 0 0 | |
| 40592 4 5 1 0 0 0 | |
| 40593 4 7 1 0 0 0 | |
| 40594 5 6 2 0 0 0 | |
| 40595 5 10 1 0 0 0 | |
| 40596 6 19 1 0 0 0 | |
| 40597 7 8 2 0 0 0 | |
| 40598 7 23 1 0 0 0 | |
| 40599 8 9 1 0 0 0 | |
| 40600 8 24 1 0 0 0 | |
| 40601 9 10 2 0 0 0 | |
| 40602 9 11 1 0 0 0 | |
| 40603 11 12 1 0 0 0 | |
| 40604 11 25 1 0 0 0 | |
| 40605 11 26 1 0 0 0 | |
| 40606 12 13 1 0 0 0 | |
| 40607 12 27 1 0 0 0 | |
| 40608 13 14 2 0 0 0 | |
| 40609 13 18 1 0 0 0 | |
| 40610 14 15 1 0 0 0 | |
| 40611 14 28 1 0 0 0 | |
| 40612 15 16 2 0 0 0 | |
| 40613 15 29 1 0 0 0 | |
| 40614 16 17 1 0 0 0 | |
| 40615 16 30 1 0 0 0 | |
| 40616 17 18 2 0 0 0 | |
| 40617 17 21 1 0 0 0 | |
| 40618 18 31 1 0 0 0 | |
| 40619 19 32 1 0 0 0 | |
| 40620 19 33 1 0 0 0 | |
| 40621 20 34 1 0 0 0 | |
| 40622 20 35 1 0 0 0 | |
| 40623 21 22 1 0 0 0 | |
| 40624 22 36 1 0 0 0 | |
| 40625 22 37 1 0 0 0 | |
| 40626 22 38 1 0 0 0 | |
| 40627 M END | |
| 40628 > <Name> | |
| 40629 21-8 | |
| 40630 | |
| 40631 > <Family> | |
| 40632 I.1 | |
| 40633 | |
| 40634 > <PC_uM> | |
| 40635 1.700000 | |
| 40636 | |
| 40637 > <TG_uM> | |
| 40638 0.100000 | |
| 40639 | |
| 40640 > <RL_uM> | |
| 40641 0.200000 | |
| 40642 | |
| 40643 > <set> | |
| 40644 2 | |
| 40645 | |
| 40646 $$$$ | |
| 40647 21-9 | |
| 40648 Cerius2 12180216033D 1 1.00000 | |
| 40649 Structure written by MMmdl. | |
| 40650 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 40651 -4.5535 0.5173 1.2237 N 0 0 0 0 0 0 | |
| 40652 -5.1238 -0.6569 0.9600 C 0 0 0 0 0 0 | |
| 40653 -4.5210 -1.6566 0.3176 N 0 0 0 0 0 0 | |
| 40654 -3.2539 -1.4578 -0.0876 C 0 0 0 0 0 0 | |
| 40655 -2.5390 -0.2781 0.1279 C 0 0 0 0 0 0 | |
| 40656 -3.2775 0.6860 0.8195 C 0 0 0 0 0 0 | |
| 40657 -2.5893 -2.4685 -0.7648 C 0 0 0 0 0 0 | |
| 40658 -1.2736 -2.3093 -1.2017 C 0 0 0 0 0 0 | |
| 40659 -0.6246 -1.1105 -0.9443 C 0 0 0 0 0 0 | |
| 40660 -1.2475 -0.0961 -0.2886 N 0 0 0 0 0 0 | |
| 40661 0.8165 -0.9008 -1.4010 C 0 0 0 0 0 0 | |
| 40662 1.7742 -0.7601 -0.2820 N 0 0 0 0 0 0 | |
| 40663 2.8166 0.1566 -0.3292 C 0 0 0 0 0 0 | |
| 40664 3.3253 0.6468 -1.5410 C 0 0 0 0 0 0 | |
| 40665 4.3779 1.5691 -1.5803 C 0 0 0 0 0 0 | |
| 40666 4.9560 2.0307 -0.4005 C 0 0 0 0 0 0 | |
| 40667 4.4816 1.5665 0.8208 C 0 0 0 0 0 0 | |
| 40668 3.4265 0.6401 0.8434 C 0 0 0 0 0 0 | |
| 40669 -2.7359 1.9411 1.0740 N 0 0 0 0 0 0 | |
| 40670 -6.4051 -0.8500 1.3710 N 0 0 0 0 0 0 | |
| 40671 4.9491 1.9320 2.0544 O 0 0 0 0 0 0 | |
| 40672 6.0240 2.8702 2.0815 C 0 0 0 0 0 0 | |
| 40673 1.6621 -1.6792 0.8516 C 0 0 0 0 0 0 | |
| 40674 -3.1013 -3.4087 -0.9608 H 0 0 0 0 0 0 | |
| 40675 -0.7747 -3.1187 -1.7279 H 0 0 0 0 0 0 | |
| 40676 0.7916 0.0040 -2.0204 H 0 0 0 0 0 0 | |
| 40677 1.1411 -1.7258 -2.0462 H 0 0 0 0 0 0 | |
| 40678 2.9327 0.3015 -2.4957 H 0 0 0 0 0 0 | |
| 40679 4.7498 1.9224 -2.5410 H 0 0 0 0 0 0 | |
| 40680 5.7700 2.7461 -0.4740 H 0 0 0 0 0 0 | |
| 40681 3.0682 0.3125 1.8180 H 0 0 0 0 0 0 | |
| 40682 -1.7269 1.9992 1.1797 H 0 0 0 0 0 0 | |
| 40683 -3.3002 2.5848 1.6166 H 0 0 0 0 0 0 | |
| 40684 -6.8631 -1.7306 1.1877 H 0 0 0 0 0 0 | |
| 40685 -6.8904 -0.1136 1.8620 H 0 0 0 0 0 0 | |
| 40686 6.2784 3.0536 3.1298 H 0 0 0 0 0 0 | |
| 40687 5.7235 3.8255 1.6385 H 0 0 0 0 0 0 | |
| 40688 6.9129 2.4641 1.5877 H 0 0 0 0 0 0 | |
| 40689 1.1539 -1.1928 1.6907 H 0 0 0 0 0 0 | |
| 40690 2.6476 -2.0273 1.1823 H 0 0 0 0 0 0 | |
| 40691 1.0981 -2.5794 0.5859 H 0 0 0 0 0 0 | |
| 40692 1 2 2 0 0 0 | |
| 40693 1 6 1 0 0 0 | |
| 40694 2 3 1 0 0 0 | |
| 40695 2 20 1 0 0 0 | |
| 40696 3 4 2 0 0 0 | |
| 40697 4 5 1 0 0 0 | |
| 40698 4 7 1 0 0 0 | |
| 40699 5 6 2 0 0 0 | |
| 40700 5 10 1 0 0 0 | |
| 40701 6 19 1 0 0 0 | |
| 40702 7 8 2 0 0 0 | |
| 40703 7 24 1 0 0 0 | |
| 40704 8 9 1 0 0 0 | |
| 40705 8 25 1 0 0 0 | |
| 40706 9 10 2 0 0 0 | |
| 40707 9 11 1 0 0 0 | |
| 40708 11 12 1 0 0 0 | |
| 40709 11 26 1 0 0 0 | |
| 40710 11 27 1 0 0 0 | |
| 40711 12 13 1 0 0 0 | |
| 40712 12 23 1 0 0 0 | |
| 40713 13 14 2 0 0 0 | |
| 40714 13 18 1 0 0 0 | |
| 40715 14 15 1 0 0 0 | |
| 40716 14 28 1 0 0 0 | |
| 40717 15 16 2 0 0 0 | |
| 40718 15 29 1 0 0 0 | |
| 40719 16 17 1 0 0 0 | |
| 40720 16 30 1 0 0 0 | |
| 40721 17 18 2 0 0 0 | |
| 40722 17 21 1 0 0 0 | |
| 40723 18 31 1 0 0 0 | |
| 40724 19 32 1 0 0 0 | |
| 40725 19 33 1 0 0 0 | |
| 40726 20 34 1 0 0 0 | |
| 40727 20 35 1 0 0 0 | |
| 40728 21 22 1 0 0 0 | |
| 40729 22 36 1 0 0 0 | |
| 40730 22 37 1 0 0 0 | |
| 40731 22 38 1 0 0 0 | |
| 40732 23 39 1 0 0 0 | |
| 40733 23 40 1 0 0 0 | |
| 40734 23 41 1 0 0 0 | |
| 40735 M END | |
| 40736 > <Name> | |
| 40737 21-9 | |
| 40738 | |
| 40739 > <Family> | |
| 40740 I.1 | |
| 40741 | |
| 40742 > <PC_uM> | |
| 40743 0.097000 | |
| 40744 | |
| 40745 > <TG_uM> | |
| 40746 0.015000 | |
| 40747 | |
| 40748 > <RL_uM> | |
| 40749 0.035000 | |
| 40750 | |
| 40751 > <set> | |
| 40752 0 | |
| 40753 | |
| 40754 $$$$ | |
| 40755 21-10 | |
| 40756 Cerius2 12180216033D 1 1.00000 | |
| 40757 Structure written by MMmdl. | |
| 40758 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 40759 -5.4378 -0.7820 0.3882 N 0 0 0 0 0 0 | |
| 40760 -5.3920 -2.1121 0.4351 C 0 0 0 0 0 0 | |
| 40761 -4.2801 -2.8181 0.6361 N 0 0 0 0 0 0 | |
| 40762 -3.1334 -2.1345 0.7991 C 0 0 0 0 0 0 | |
| 40763 -3.0415 -0.7411 0.7742 C 0 0 0 0 0 0 | |
| 40764 -4.2764 -0.1198 0.5685 C 0 0 0 0 0 0 | |
| 40765 -1.9515 -2.8287 1.0050 C 0 0 0 0 0 0 | |
| 40766 -0.7385 -2.1620 1.1794 C 0 0 0 0 0 0 | |
| 40767 -0.7278 -0.7750 1.1508 C 0 0 0 0 0 0 | |
| 40768 -1.8643 -0.0616 0.9443 N 0 0 0 0 0 0 | |
| 40769 0.5798 -0.0173 1.3132 C 0 0 0 0 0 0 | |
| 40770 1.3469 -0.0327 0.0726 N 0 0 0 0 0 0 | |
| 40771 2.6026 0.5173 -0.0734 C 0 0 0 0 0 0 | |
| 40772 3.2294 0.4566 -1.3232 C 0 0 0 0 0 0 | |
| 40773 4.5130 0.9796 -1.5221 C 0 0 0 0 0 0 | |
| 40774 5.2078 1.5726 -0.4697 C 0 0 0 0 0 0 | |
| 40775 4.6039 1.6328 0.7830 C 0 0 0 0 0 0 | |
| 40776 3.3166 1.1060 0.9751 C 0 0 0 0 0 0 | |
| 40777 -4.3617 1.2644 0.4669 N 0 0 0 0 0 0 | |
| 40778 -6.5543 -2.7965 0.2652 N 0 0 0 0 0 0 | |
| 40779 6.4498 2.0447 -0.7896 O 0 0 0 0 0 0 | |
| 40780 7.1908 2.6630 0.2616 C 0 0 0 0 0 0 | |
| 40781 -1.9656 -3.9166 1.0288 H 0 0 0 0 0 0 | |
| 40782 0.1791 -2.7242 1.3308 H 0 0 0 0 0 0 | |
| 40783 1.1494 -0.4768 2.1301 H 0 0 0 0 0 0 | |
| 40784 0.3552 1.0169 1.6001 H 0 0 0 0 0 0 | |
| 40785 0.8521 -0.3466 -0.7610 H 0 0 0 0 0 0 | |
| 40786 2.7199 -0.0040 -2.1688 H 0 0 0 0 0 0 | |
| 40787 4.9658 0.9169 -2.5101 H 0 0 0 0 0 0 | |
| 40788 5.0994 2.0800 1.6407 H 0 0 0 0 0 0 | |
| 40789 2.8887 1.1748 1.9733 H 0 0 0 0 0 0 | |
| 40790 -3.6757 1.8120 0.9787 H 0 0 0 0 0 0 | |
| 40791 -5.2886 1.6608 0.3606 H 0 0 0 0 0 0 | |
| 40792 -6.5509 -3.8054 0.2945 H 0 0 0 0 0 0 | |
| 40793 -7.4147 -2.2920 0.1101 H 0 0 0 0 0 0 | |
| 40794 8.1505 2.9856 -0.1534 H 0 0 0 0 0 0 | |
| 40795 7.3975 1.9517 1.0679 H 0 0 0 0 0 0 | |
| 40796 6.6734 3.5518 0.6374 H 0 0 0 0 0 0 | |
| 40797 1 2 2 0 0 0 | |
| 40798 1 6 1 0 0 0 | |
| 40799 2 3 1 0 0 0 | |
| 40800 2 20 1 0 0 0 | |
| 40801 3 4 2 0 0 0 | |
| 40802 4 5 1 0 0 0 | |
| 40803 4 7 1 0 0 0 | |
| 40804 5 6 2 0 0 0 | |
| 40805 5 10 1 0 0 0 | |
| 40806 6 19 1 0 0 0 | |
| 40807 7 8 2 0 0 0 | |
| 40808 7 23 1 0 0 0 | |
| 40809 8 9 1 0 0 0 | |
| 40810 8 24 1 0 0 0 | |
| 40811 9 10 2 0 0 0 | |
| 40812 9 11 1 0 0 0 | |
| 40813 11 12 1 0 0 0 | |
| 40814 11 25 1 0 0 0 | |
| 40815 11 26 1 0 0 0 | |
| 40816 12 13 1 0 0 0 | |
| 40817 12 27 1 0 0 0 | |
| 40818 13 14 2 0 0 0 | |
| 40819 13 18 1 0 0 0 | |
| 40820 14 15 1 0 0 0 | |
| 40821 14 28 1 0 0 0 | |
| 40822 15 16 2 0 0 0 | |
| 40823 15 29 1 0 0 0 | |
| 40824 16 17 1 0 0 0 | |
| 40825 16 21 1 0 0 0 | |
| 40826 17 18 2 0 0 0 | |
| 40827 17 30 1 0 0 0 | |
| 40828 18 31 1 0 0 0 | |
| 40829 19 32 1 0 0 0 | |
| 40830 19 33 1 0 0 0 | |
| 40831 20 34 1 0 0 0 | |
| 40832 20 35 1 0 0 0 | |
| 40833 21 22 1 0 0 0 | |
| 40834 22 36 1 0 0 0 | |
| 40835 22 37 1 0 0 0 | |
| 40836 22 38 1 0 0 0 | |
| 40837 M END | |
| 40838 > <Name> | |
| 40839 21-10 | |
| 40840 | |
| 40841 > <Family> | |
| 40842 I.1 | |
| 40843 | |
| 40844 > <PC_uM> | |
| 40845 0.850000 | |
| 40846 | |
| 40847 > <TG_uM> | |
| 40848 0.054000 | |
| 40849 | |
| 40850 > <RL_uM> | |
| 40851 0.073000 | |
| 40852 | |
| 40853 > <set> | |
| 40854 0 | |
| 40855 | |
| 40856 $$$$ | |
| 40857 21-11 | |
| 40858 Cerius2 12180216033D 1 1.00000 | |
| 40859 Structure written by MMmdl. | |
| 40860 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 40861 -4.9666 0.1937 1.3966 N 0 0 0 0 0 0 | |
| 40862 -5.4806 -1.0178 1.1931 C 0 0 0 0 0 0 | |
| 40863 -4.8126 -2.0349 0.6503 N 0 0 0 0 0 0 | |
| 40864 -3.5375 -1.8134 0.2845 C 0 0 0 0 0 0 | |
| 40865 -2.8778 -0.5932 0.4431 C 0 0 0 0 0 0 | |
| 40866 -3.6814 0.3855 1.0340 C 0 0 0 0 0 0 | |
| 40867 -2.8064 -2.8410 -0.2905 C 0 0 0 0 0 0 | |
| 40868 -1.4805 -2.6583 -0.6859 C 0 0 0 0 0 0 | |
| 40869 -0.8894 -1.4184 -0.4908 C 0 0 0 0 0 0 | |
| 40870 -1.5778 -0.3874 0.0658 N 0 0 0 0 0 0 | |
| 40871 0.5576 -1.1807 -0.9138 C 0 0 0 0 0 0 | |
| 40872 1.4682 -0.8730 0.2116 N 0 0 0 0 0 0 | |
| 40873 2.5234 0.0178 0.0643 C 0 0 0 0 0 0 | |
| 40874 3.0534 0.3506 -1.1911 C 0 0 0 0 0 0 | |
| 40875 4.1205 1.2506 -1.3310 C 0 0 0 0 0 0 | |
| 40876 4.6973 1.8514 -0.2157 C 0 0 0 0 0 0 | |
| 40877 4.1949 1.5398 1.0418 C 0 0 0 0 0 0 | |
| 40878 3.1266 0.6364 1.1727 C 0 0 0 0 0 0 | |
| 40879 -3.1991 1.6762 1.2204 N 0 0 0 0 0 0 | |
| 40880 -6.7720 -1.2323 1.5596 N 0 0 0 0 0 0 | |
| 40881 5.7269 2.7077 -0.4853 O 0 0 0 0 0 0 | |
| 40882 6.3433 3.3415 0.6348 C 0 0 0 0 0 0 | |
| 40883 1.3175 -1.6218 1.4604 C 0 0 0 0 0 0 | |
| 40884 -3.2735 -3.8128 -0.4388 H 0 0 0 0 0 0 | |
| 40885 -0.9298 -3.4812 -1.1338 H 0 0 0 0 0 0 | |
| 40886 0.5126 -0.3450 -1.6232 H 0 0 0 0 0 0 | |
| 40887 0.9468 -2.0495 -1.4581 H 0 0 0 0 0 0 | |
| 40888 2.6675 -0.1022 -2.1025 H 0 0 0 0 0 0 | |
| 40889 4.4996 1.4724 -2.3274 H 0 0 0 0 0 0 | |
| 40890 4.6001 1.9779 1.9500 H 0 0 0 0 0 0 | |
| 40891 2.7618 0.4438 2.1808 H 0 0 0 0 0 0 | |
| 40892 -2.1983 1.7827 1.3610 H 0 0 0 0 0 0 | |
| 40893 -3.8100 2.3326 1.6928 H 0 0 0 0 0 0 | |
| 40894 -7.1911 -2.1387 1.4129 H 0 0 0 0 0 0 | |
| 40895 -7.3077 -0.4811 1.9690 H 0 0 0 0 0 0 | |
| 40896 7.1398 3.9881 0.2540 H 0 0 0 0 0 0 | |
| 40897 6.8016 2.6034 1.3012 H 0 0 0 0 0 0 | |
| 40898 5.6280 3.9731 1.1719 H 0 0 0 0 0 0 | |
| 40899 0.8016 -1.0140 2.2111 H 0 0 0 0 0 0 | |
| 40900 2.2898 -1.9343 1.8588 H 0 0 0 0 0 0 | |
| 40901 0.7439 -2.5429 1.3146 H 0 0 0 0 0 0 | |
| 40902 1 2 2 0 0 0 | |
| 40903 1 6 1 0 0 0 | |
| 40904 2 3 1 0 0 0 | |
| 40905 2 20 1 0 0 0 | |
| 40906 3 4 2 0 0 0 | |
| 40907 4 5 1 0 0 0 | |
| 40908 4 7 1 0 0 0 | |
| 40909 5 6 2 0 0 0 | |
| 40910 5 10 1 0 0 0 | |
| 40911 6 19 1 0 0 0 | |
| 40912 7 8 2 0 0 0 | |
| 40913 7 24 1 0 0 0 | |
| 40914 8 9 1 0 0 0 | |
| 40915 8 25 1 0 0 0 | |
| 40916 9 10 2 0 0 0 | |
| 40917 9 11 1 0 0 0 | |
| 40918 11 12 1 0 0 0 | |
| 40919 11 26 1 0 0 0 | |
| 40920 11 27 1 0 0 0 | |
| 40921 12 13 1 0 0 0 | |
| 40922 12 23 1 0 0 0 | |
| 40923 13 14 2 0 0 0 | |
| 40924 13 18 1 0 0 0 | |
| 40925 14 15 1 0 0 0 | |
| 40926 14 28 1 0 0 0 | |
| 40927 15 16 2 0 0 0 | |
| 40928 15 29 1 0 0 0 | |
| 40929 16 17 1 0 0 0 | |
| 40930 16 21 1 0 0 0 | |
| 40931 17 18 2 0 0 0 | |
| 40932 17 30 1 0 0 0 | |
| 40933 18 31 1 0 0 0 | |
| 40934 19 32 1 0 0 0 | |
| 40935 19 33 1 0 0 0 | |
| 40936 20 34 1 0 0 0 | |
| 40937 20 35 1 0 0 0 | |
| 40938 21 22 1 0 0 0 | |
| 40939 22 36 1 0 0 0 | |
| 40940 22 37 1 0 0 0 | |
| 40941 22 38 1 0 0 0 | |
| 40942 23 39 1 0 0 0 | |
| 40943 23 40 1 0 0 0 | |
| 40944 23 41 1 0 0 0 | |
| 40945 M END | |
| 40946 > <Name> | |
| 40947 21-11 | |
| 40948 | |
| 40949 > <Family> | |
| 40950 I.1 | |
| 40951 | |
| 40952 > <PC_uM> | |
| 40953 0.250000 | |
| 40954 | |
| 40955 > <TG_uM> | |
| 40956 0.016000 | |
| 40957 | |
| 40958 > <RL_uM> | |
| 40959 0.018000 | |
| 40960 | |
| 40961 > <set> | |
| 40962 1 | |
| 40963 | |
| 40964 $$$$ | |
| 40965 21-12 | |
| 40966 Cerius2 12180216033D 1 1.00000 | |
| 40967 Structure written by MMmdl. | |
| 40968 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 40969 -4.8394 0.1858 -0.1184 N 0 0 0 0 0 0 | |
| 40970 -4.8706 -1.0673 0.3311 C 0 0 0 0 0 0 | |
| 40971 -3.8093 -1.7236 0.7981 N 0 0 0 0 0 0 | |
| 40972 -2.6332 -1.0712 0.8091 C 0 0 0 0 0 0 | |
| 40973 -2.4618 0.2428 0.3677 C 0 0 0 0 0 0 | |
| 40974 -3.6507 0.8227 -0.0831 C 0 0 0 0 0 0 | |
| 40975 -1.5019 -1.7182 1.2806 C 0 0 0 0 0 0 | |
| 40976 -0.2608 -1.0822 1.3093 C 0 0 0 0 0 0 | |
| 40977 -0.1707 0.2271 0.8605 C 0 0 0 0 0 0 | |
| 40978 -1.2556 0.8917 0.3867 N 0 0 0 0 0 0 | |
| 40979 1.1707 0.9396 0.8492 C 0 0 0 0 0 0 | |
| 40980 1.9601 0.5078 -0.3062 N 0 0 0 0 0 0 | |
| 40981 3.2948 0.9152 -0.3825 C 0 0 0 0 0 0 | |
| 40982 3.6399 1.8667 -1.3567 C 0 0 0 0 0 0 | |
| 40983 4.9398 2.3726 -1.4521 C 0 0 0 0 0 0 | |
| 40984 5.9231 1.9388 -0.5688 C 0 0 0 0 0 0 | |
| 40985 5.6074 0.9949 0.4067 C 0 0 0 0 0 0 | |
| 40986 4.3053 0.4878 0.5028 C 0 0 0 0 0 0 | |
| 40987 -3.6541 2.1127 -0.6024 N 0 0 0 0 0 0 | |
| 40988 -6.0614 -1.7228 0.3115 N 0 0 0 0 0 0 | |
| 40989 4.0209 -0.7394 1.6928 Cl 0 0 0 0 0 0 | |
| 40990 -1.5790 -2.7451 1.6326 H 0 0 0 0 0 0 | |
| 40991 0.6177 -1.6098 1.6708 H 0 0 0 0 0 0 | |
| 40992 1.6743 0.7528 1.8028 H 0 0 0 0 0 0 | |
| 40993 0.9980 2.0210 0.7859 H 0 0 0 0 0 0 | |
| 40994 1.4365 0.5524 -1.1815 H 0 0 0 0 0 0 | |
| 40995 2.8856 2.2342 -2.0513 H 0 0 0 0 0 0 | |
| 40996 5.1798 3.1105 -2.2158 H 0 0 0 0 0 0 | |
| 40997 6.9357 2.3312 -0.6418 H 0 0 0 0 0 0 | |
| 40998 6.3847 0.6512 1.0860 H 0 0 0 0 0 0 | |
| 40999 -2.9605 2.7614 -0.2413 H 0 0 0 0 0 0 | |
| 41000 -4.5529 2.4956 -0.8729 H 0 0 0 0 0 0 | |
| 41001 -6.1149 -2.6746 0.6432 H 0 0 0 0 0 0 | |
| 41002 -6.8848 -1.2561 -0.0394 H 0 0 0 0 0 0 | |
| 41003 1 2 2 0 0 0 | |
| 41004 1 6 1 0 0 0 | |
| 41005 2 3 1 0 0 0 | |
| 41006 2 20 1 0 0 0 | |
| 41007 3 4 2 0 0 0 | |
| 41008 4 5 1 0 0 0 | |
| 41009 4 7 1 0 0 0 | |
| 41010 5 6 2 0 0 0 | |
| 41011 5 10 1 0 0 0 | |
| 41012 6 19 1 0 0 0 | |
| 41013 7 8 2 0 0 0 | |
| 41014 7 22 1 0 0 0 | |
| 41015 8 9 1 0 0 0 | |
| 41016 8 23 1 0 0 0 | |
| 41017 9 10 2 0 0 0 | |
| 41018 9 11 1 0 0 0 | |
| 41019 11 12 1 0 0 0 | |
| 41020 11 24 1 0 0 0 | |
| 41021 11 25 1 0 0 0 | |
| 41022 12 13 1 0 0 0 | |
| 41023 12 26 1 0 0 0 | |
| 41024 13 14 2 0 0 0 | |
| 41025 13 18 1 0 0 0 | |
| 41026 14 15 1 0 0 0 | |
| 41027 14 27 1 0 0 0 | |
| 41028 15 16 2 0 0 0 | |
| 41029 15 28 1 0 0 0 | |
| 41030 16 17 1 0 0 0 | |
| 41031 16 29 1 0 0 0 | |
| 41032 17 18 2 0 0 0 | |
| 41033 17 30 1 0 0 0 | |
| 41034 18 21 1 0 0 0 | |
| 41035 19 31 1 0 0 0 | |
| 41036 19 32 1 0 0 0 | |
| 41037 20 33 1 0 0 0 | |
| 41038 20 34 1 0 0 0 | |
| 41039 M END | |
| 41040 > <Name> | |
| 41041 21-12 | |
| 41042 | |
| 41043 > <Family> | |
| 41044 I.1 | |
| 41045 | |
| 41046 > <PC_uM> | |
| 41047 0.530000 | |
| 41048 | |
| 41049 > <TG_uM> | |
| 41050 0.110000 | |
| 41051 | |
| 41052 > <RL_uM> | |
| 41053 0.140000 | |
| 41054 | |
| 41055 > <set> | |
| 41056 0 | |
| 41057 | |
| 41058 $$$$ | |
| 41059 21-13 | |
| 41060 Cerius2 12180216033D 1 1.00000 | |
| 41061 Structure written by MMmdl. | |
| 41062 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 41063 -4.5012 0.6264 1.3407 N 0 0 0 0 0 0 | |
| 41064 -4.9388 -0.5868 1.0090 C 0 0 0 0 0 0 | |
| 41065 -4.2162 -1.4908 0.3489 N 0 0 0 0 0 0 | |
| 41066 -2.9644 -1.1464 -0.0023 C 0 0 0 0 0 0 | |
| 41067 -2.3824 0.0897 0.2853 C 0 0 0 0 0 0 | |
| 41068 -3.2376 0.9418 0.9892 C 0 0 0 0 0 0 | |
| 41069 -2.1784 -2.0536 -0.6954 C 0 0 0 0 0 0 | |
| 41070 -0.8737 -1.7415 -1.0793 C 0 0 0 0 0 0 | |
| 41071 -0.3618 -0.4934 -0.7547 C 0 0 0 0 0 0 | |
| 41072 -1.1054 0.4216 -0.0795 N 0 0 0 0 0 0 | |
| 41073 1.0619 -0.1189 -1.1441 C 0 0 0 0 0 0 | |
| 41074 1.9974 -0.2102 -0.0047 N 0 0 0 0 0 0 | |
| 41075 3.1021 0.6571 -0.0089 C 0 0 0 0 0 0 | |
| 41076 3.8762 0.8326 -1.1697 C 0 0 0 0 0 0 | |
| 41077 4.9919 1.6766 -1.1803 C 0 0 0 0 0 0 | |
| 41078 5.3609 2.3633 -0.0277 C 0 0 0 0 0 0 | |
| 41079 4.6141 2.2077 1.1381 C 0 0 0 0 0 0 | |
| 41080 3.4975 1.3634 1.1497 C 0 0 0 0 0 0 | |
| 41081 -2.8373 2.2338 1.3124 N 0 0 0 0 0 0 | |
| 41082 -6.2064 -0.9266 1.3640 N 0 0 0 0 0 0 | |
| 41083 2.5970 1.2514 2.6272 Cl 0 0 0 0 0 0 | |
| 41084 2.2911 -1.5439 0.5240 C 0 0 0 0 0 0 | |
| 41085 -2.5838 -3.0321 -0.9456 H 0 0 0 0 0 0 | |
| 41086 -0.2762 -2.4717 -1.6184 H 0 0 0 0 0 0 | |
| 41087 1.0191 0.9124 -1.5198 H 0 0 0 0 0 0 | |
| 41088 1.4073 -0.7473 -1.9748 H 0 0 0 0 0 0 | |
| 41089 3.6304 0.2968 -2.0850 H 0 0 0 0 0 0 | |
| 41090 5.5753 1.7917 -2.0926 H 0 0 0 0 0 0 | |
| 41091 6.2292 3.0196 -0.0365 H 0 0 0 0 0 0 | |
| 41092 4.9048 2.7510 2.0347 H 0 0 0 0 0 0 | |
| 41093 -1.8438 2.3880 1.4600 H 0 0 0 0 0 0 | |
| 41094 -3.4826 2.7912 1.8601 H 0 0 0 0 0 0 | |
| 41095 -6.5660 -1.8391 1.1260 H 0 0 0 0 0 0 | |
| 41096 -6.7810 -0.2648 1.8646 H 0 0 0 0 0 0 | |
| 41097 2.8998 -1.5019 1.4339 H 0 0 0 0 0 0 | |
| 41098 2.8287 -2.1425 -0.2200 H 0 0 0 0 0 0 | |
| 41099 1.3689 -2.0708 0.7866 H 0 0 0 0 0 0 | |
| 41100 1 2 2 0 0 0 | |
| 41101 1 6 1 0 0 0 | |
| 41102 2 3 1 0 0 0 | |
| 41103 2 20 1 0 0 0 | |
| 41104 3 4 2 0 0 0 | |
| 41105 4 5 1 0 0 0 | |
| 41106 4 7 1 0 0 0 | |
| 41107 5 6 2 0 0 0 | |
| 41108 5 10 1 0 0 0 | |
| 41109 6 19 1 0 0 0 | |
| 41110 7 8 2 0 0 0 | |
| 41111 7 23 1 0 0 0 | |
| 41112 8 9 1 0 0 0 | |
| 41113 8 24 1 0 0 0 | |
| 41114 9 10 2 0 0 0 | |
| 41115 9 11 1 0 0 0 | |
| 41116 11 12 1 0 0 0 | |
| 41117 11 25 1 0 0 0 | |
| 41118 11 26 1 0 0 0 | |
| 41119 12 13 1 0 0 0 | |
| 41120 12 22 1 0 0 0 | |
| 41121 13 14 2 0 0 0 | |
| 41122 13 18 1 0 0 0 | |
| 41123 14 15 1 0 0 0 | |
| 41124 14 27 1 0 0 0 | |
| 41125 15 16 2 0 0 0 | |
| 41126 15 28 1 0 0 0 | |
| 41127 16 17 1 0 0 0 | |
| 41128 16 29 1 0 0 0 | |
| 41129 17 18 2 0 0 0 | |
| 41130 17 30 1 0 0 0 | |
| 41131 18 21 1 0 0 0 | |
| 41132 19 31 1 0 0 0 | |
| 41133 19 32 1 0 0 0 | |
| 41134 20 33 1 0 0 0 | |
| 41135 20 34 1 0 0 0 | |
| 41136 22 35 1 0 0 0 | |
| 41137 22 36 1 0 0 0 | |
| 41138 22 37 1 0 0 0 | |
| 41139 M END | |
| 41140 > <Name> | |
| 41141 21-13 | |
| 41142 | |
| 41143 > <Family> | |
| 41144 I.1 | |
| 41145 | |
| 41146 > <PC_uM> | |
| 41147 0.210000 | |
| 41148 | |
| 41149 > <TG_uM> | |
| 41150 0.015000 | |
| 41151 | |
| 41152 > <RL_uM> | |
| 41153 0.120000 | |
| 41154 | |
| 41155 > <set> | |
| 41156 0 | |
| 41157 | |
| 41158 $$$$ | |
| 41159 21-14 | |
| 41160 Cerius2 12180216033D 1 1.00000 | |
| 41161 Structure written by MMmdl. | |
| 41162 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 41163 -4.8450 0.3300 0.2039 N 0 0 0 0 0 0 | |
| 41164 -4.8848 -1.0008 0.1786 C 0 0 0 0 0 0 | |
| 41165 -3.8186 -1.7865 0.3245 N 0 0 0 0 0 0 | |
| 41166 -2.6285 -1.1875 0.5079 C 0 0 0 0 0 0 | |
| 41167 -2.4474 0.1965 0.5580 C 0 0 0 0 0 0 | |
| 41168 -3.6415 0.9059 0.4031 C 0 0 0 0 0 0 | |
| 41169 -1.4915 -1.9658 0.6577 C 0 0 0 0 0 0 | |
| 41170 -0.2366 -1.3884 0.8521 C 0 0 0 0 0 0 | |
| 41171 -0.1374 -0.0055 0.9010 C 0 0 0 0 0 0 | |
| 41172 -1.2274 0.7892 0.7494 N 0 0 0 0 0 0 | |
| 41173 1.2173 0.6575 1.0893 C 0 0 0 0 0 0 | |
| 41174 1.9722 0.6608 -0.1588 N 0 0 0 0 0 0 | |
| 41175 3.2616 1.1348 -0.2903 C 0 0 0 0 0 0 | |
| 41176 3.8714 1.0919 -1.5533 C 0 0 0 0 0 0 | |
| 41177 5.1833 1.5357 -1.7493 C 0 0 0 0 0 0 | |
| 41178 5.9166 2.0279 -0.6744 C 0 0 0 0 0 0 | |
| 41179 5.3310 2.0689 0.5868 C 0 0 0 0 0 0 | |
| 41180 4.0189 1.6240 0.7803 C 0 0 0 0 0 0 | |
| 41181 -3.6378 2.2961 0.3772 N 0 0 0 0 0 0 | |
| 41182 -6.0908 -1.5992 -0.0088 N 0 0 0 0 0 0 | |
| 41183 6.2331 2.6726 1.9250 Cl 0 0 0 0 0 0 | |
| 41184 -1.5752 -3.0502 0.6209 H 0 0 0 0 0 0 | |
| 41185 0.6447 -2.0154 0.9594 H 0 0 0 0 0 0 | |
| 41186 1.7627 0.1188 1.8736 H 0 0 0 0 0 0 | |
| 41187 1.0621 1.6869 1.4339 H 0 0 0 0 0 0 | |
| 41188 1.4522 0.4228 -1.0022 H 0 0 0 0 0 0 | |
| 41189 3.3210 0.7059 -2.4111 H 0 0 0 0 0 0 | |
| 41190 5.6286 1.4935 -2.7414 H 0 0 0 0 0 0 | |
| 41191 6.9364 2.3723 -0.8273 H 0 0 0 0 0 0 | |
| 41192 3.5985 1.6701 1.7812 H 0 0 0 0 0 0 | |
| 41193 -2.9118 2.7702 0.9068 H 0 0 0 0 0 0 | |
| 41194 -4.5379 2.7567 0.3049 H 0 0 0 0 0 0 | |
| 41195 -6.1524 -2.6064 -0.0310 H 0 0 0 0 0 0 | |
| 41196 -6.9190 -1.0332 -0.1209 H 0 0 0 0 0 0 | |
| 41197 1 2 2 0 0 0 | |
| 41198 1 6 1 0 0 0 | |
| 41199 2 3 1 0 0 0 | |
| 41200 2 20 1 0 0 0 | |
| 41201 3 4 2 0 0 0 | |
| 41202 4 5 1 0 0 0 | |
| 41203 4 7 1 0 0 0 | |
| 41204 5 6 2 0 0 0 | |
| 41205 5 10 1 0 0 0 | |
| 41206 6 19 1 0 0 0 | |
| 41207 7 8 2 0 0 0 | |
| 41208 7 22 1 0 0 0 | |
| 41209 8 9 1 0 0 0 | |
| 41210 8 23 1 0 0 0 | |
| 41211 9 10 2 0 0 0 | |
| 41212 9 11 1 0 0 0 | |
| 41213 11 12 1 0 0 0 | |
| 41214 11 24 1 0 0 0 | |
| 41215 11 25 1 0 0 0 | |
| 41216 12 13 1 0 0 0 | |
| 41217 12 26 1 0 0 0 | |
| 41218 13 14 2 0 0 0 | |
| 41219 13 18 1 0 0 0 | |
| 41220 14 15 1 0 0 0 | |
| 41221 14 27 1 0 0 0 | |
| 41222 15 16 2 0 0 0 | |
| 41223 15 28 1 0 0 0 | |
| 41224 16 17 1 0 0 0 | |
| 41225 16 29 1 0 0 0 | |
| 41226 17 18 2 0 0 0 | |
| 41227 17 21 1 0 0 0 | |
| 41228 18 30 1 0 0 0 | |
| 41229 19 31 1 0 0 0 | |
| 41230 19 32 1 0 0 0 | |
| 41231 20 33 1 0 0 0 | |
| 41232 20 34 1 0 0 0 | |
| 41233 M END | |
| 41234 > <Name> | |
| 41235 21-14 | |
| 41236 | |
| 41237 > <Family> | |
| 41238 I.1 | |
| 41239 | |
| 41240 > <PC_uM> | |
| 41241 2.000000 | |
| 41242 | |
| 41243 > <TG_uM> | |
| 41244 0.130000 | |
| 41245 | |
| 41246 > <RL_uM> | |
| 41247 0.140000 | |
| 41248 | |
| 41249 > <set> | |
| 41250 1 | |
| 41251 | |
| 41252 $$$$ | |
| 41253 21-15 | |
| 41254 Cerius2 12180216033D 1 1.00000 | |
| 41255 Structure written by MMmdl. | |
| 41256 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 41257 -5.4661 -0.7204 -0.6175 N 0 0 0 0 0 0 | |
| 41258 -5.4807 -2.0341 -0.8349 C 0 0 0 0 0 0 | |
| 41259 -4.4020 -2.8146 -0.7879 N 0 0 0 0 0 0 | |
| 41260 -3.2252 -2.2281 -0.5044 C 0 0 0 0 0 0 | |
| 41261 -3.0699 -0.8630 -0.2543 C 0 0 0 0 0 0 | |
| 41262 -4.2755 -0.1591 -0.3211 C 0 0 0 0 0 0 | |
| 41263 -2.0759 -3.0012 -0.4533 C 0 0 0 0 0 0 | |
| 41264 -0.8332 -2.4367 -0.1650 C 0 0 0 0 0 0 | |
| 41265 -0.7593 -1.0737 0.0825 C 0 0 0 0 0 0 | |
| 41266 -1.8625 -0.2837 0.0339 N 0 0 0 0 0 0 | |
| 41267 0.5857 -0.4191 0.3645 C 0 0 0 0 0 0 | |
| 41268 1.2822 -0.1275 -0.8821 N 0 0 0 0 0 0 | |
| 41269 2.5485 0.4203 -1.0083 C 0 0 0 0 0 0 | |
| 41270 3.0278 0.5950 -2.3185 C 0 0 0 0 0 0 | |
| 41271 4.2972 1.1161 -2.5770 C 0 0 0 0 0 0 | |
| 41272 5.1347 1.4766 -1.5280 C 0 0 0 0 0 0 | |
| 41273 4.6903 1.3066 -0.2158 C 0 0 0 0 0 0 | |
| 41274 3.4116 0.7784 0.0546 C 0 0 0 0 0 0 | |
| 41275 -4.2982 1.2203 -0.1472 N 0 0 0 0 0 0 | |
| 41276 -6.6727 -2.6191 -1.1266 N 0 0 0 0 0 0 | |
| 41277 2.9350 0.6001 1.3314 O 0 0 0 0 0 0 | |
| 41278 3.8114 0.8662 2.4238 C 0 0 0 0 0 0 | |
| 41279 6.3487 1.9759 -1.9117 O 0 0 0 0 0 0 | |
| 41280 7.2460 2.3677 -0.8741 C 0 0 0 0 0 0 | |
| 41281 -2.1398 -4.0704 -0.6463 H 0 0 0 0 0 0 | |
| 41282 0.0581 -3.0582 -0.1414 H 0 0 0 0 0 0 | |
| 41283 1.1714 -1.0999 0.9932 H 0 0 0 0 0 0 | |
| 41284 0.4064 0.5063 0.9240 H 0 0 0 0 0 0 | |
| 41285 0.7241 -0.2304 -1.7285 H 0 0 0 0 0 0 | |
| 41286 2.4035 0.3201 -3.1686 H 0 0 0 0 0 0 | |
| 41287 4.6249 1.2363 -3.6081 H 0 0 0 0 0 0 | |
| 41288 5.3414 1.5889 0.6033 H 0 0 0 0 0 0 | |
| 41289 -3.5866 1.6259 0.4541 H 0 0 0 0 0 0 | |
| 41290 -5.2060 1.6709 -0.1643 H 0 0 0 0 0 0 | |
| 41291 -6.7147 -3.6128 -1.2987 H 0 0 0 0 0 0 | |
| 41292 -7.5092 -2.0560 -1.1722 H 0 0 0 0 0 0 | |
| 41293 3.2767 0.6177 3.3456 H 0 0 0 0 0 0 | |
| 41294 4.0722 1.9284 2.4672 H 0 0 0 0 0 0 | |
| 41295 4.7045 0.2347 2.3772 H 0 0 0 0 0 0 | |
| 41296 8.1583 2.7430 -1.3475 H 0 0 0 0 0 0 | |
| 41297 7.5215 1.5120 -0.2490 H 0 0 0 0 0 0 | |
| 41298 6.8226 3.1798 -0.2741 H 0 0 0 0 0 0 | |
| 41299 1 2 2 0 0 0 | |
| 41300 1 6 1 0 0 0 | |
| 41301 2 3 1 0 0 0 | |
| 41302 2 20 1 0 0 0 | |
| 41303 3 4 2 0 0 0 | |
| 41304 4 5 1 0 0 0 | |
| 41305 4 7 1 0 0 0 | |
| 41306 5 6 2 0 0 0 | |
| 41307 5 10 1 0 0 0 | |
| 41308 6 19 1 0 0 0 | |
| 41309 7 8 2 0 0 0 | |
| 41310 7 25 1 0 0 0 | |
| 41311 8 9 1 0 0 0 | |
| 41312 8 26 1 0 0 0 | |
| 41313 9 10 2 0 0 0 | |
| 41314 9 11 1 0 0 0 | |
| 41315 11 12 1 0 0 0 | |
| 41316 11 27 1 0 0 0 | |
| 41317 11 28 1 0 0 0 | |
| 41318 12 13 1 0 0 0 | |
| 41319 12 29 1 0 0 0 | |
| 41320 13 14 2 0 0 0 | |
| 41321 13 18 1 0 0 0 | |
| 41322 14 15 1 0 0 0 | |
| 41323 14 30 1 0 0 0 | |
| 41324 15 16 2 0 0 0 | |
| 41325 15 31 1 0 0 0 | |
| 41326 16 17 1 0 0 0 | |
| 41327 16 23 1 0 0 0 | |
| 41328 17 18 2 0 0 0 | |
| 41329 17 32 1 0 0 0 | |
| 41330 18 21 1 0 0 0 | |
| 41331 19 33 1 0 0 0 | |
| 41332 19 34 1 0 0 0 | |
| 41333 20 35 1 0 0 0 | |
| 41334 20 36 1 0 0 0 | |
| 41335 21 22 1 0 0 0 | |
| 41336 22 37 1 0 0 0 | |
| 41337 22 38 1 0 0 0 | |
| 41338 22 39 1 0 0 0 | |
| 41339 23 24 1 0 0 0 | |
| 41340 24 40 1 0 0 0 | |
| 41341 24 41 1 0 0 0 | |
| 41342 24 42 1 0 0 0 | |
| 41343 M END | |
| 41344 > <Name> | |
| 41345 21-15 | |
| 41346 | |
| 41347 > <Family> | |
| 41348 I.1 | |
| 41349 | |
| 41350 > <PC_uM> | |
| 41351 5.500000 | |
| 41352 | |
| 41353 > <TG_uM> | |
| 41354 0.140000 | |
| 41355 | |
| 41356 > <RL_uM> | |
| 41357 0.320000 | |
| 41358 | |
| 41359 > <set> | |
| 41360 1 | |
| 41361 | |
| 41362 $$$$ | |
| 41363 21-16 | |
| 41364 Cerius2 12180216033D 1 1.00000 | |
| 41365 Structure written by MMmdl. | |
| 41366 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 41367 -5.0003 0.0492 0.6922 N 0 0 0 0 0 0 | |
| 41368 -5.4865 -1.1425 0.3507 C 0 0 0 0 0 0 | |
| 41369 -4.8232 -2.0445 -0.3717 N 0 0 0 0 0 0 | |
| 41370 -3.5833 -1.7207 -0.7799 C 0 0 0 0 0 0 | |
| 41371 -2.9548 -0.5081 -0.4900 C 0 0 0 0 0 0 | |
| 41372 -3.7492 0.3438 0.2823 C 0 0 0 0 0 0 | |
| 41373 -2.8592 -2.6264 -1.5393 C 0 0 0 0 0 0 | |
| 41374 -1.5694 -2.3350 -1.9851 C 0 0 0 0 0 0 | |
| 41375 -1.0084 -1.1097 -1.6545 C 0 0 0 0 0 0 | |
| 41376 -1.6905 -0.1972 -0.9140 N 0 0 0 0 0 0 | |
| 41377 0.3996 -0.7567 -2.1164 C 0 0 0 0 0 0 | |
| 41378 1.3995 -0.8751 -1.0342 N 0 0 0 0 0 0 | |
| 41379 2.5285 -0.0400 -1.0787 C 0 0 0 0 0 0 | |
| 41380 3.1535 0.2652 -2.2978 C 0 0 0 0 0 0 | |
| 41381 4.2888 1.0784 -2.3466 C 0 0 0 0 0 0 | |
| 41382 4.8323 1.6093 -1.1792 C 0 0 0 0 0 0 | |
| 41383 4.2295 1.3226 0.0468 C 0 0 0 0 0 0 | |
| 41384 3.0863 0.5066 0.1068 C 0 0 0 0 0 0 | |
| 41385 -3.2992 1.6155 0.6200 N 0 0 0 0 0 0 | |
| 41386 -6.7418 -1.4611 0.7636 N 0 0 0 0 0 0 | |
| 41387 2.4204 0.2074 1.2750 O 0 0 0 0 0 0 | |
| 41388 2.9506 0.7218 2.4936 C 0 0 0 0 0 0 | |
| 41389 5.9425 2.3857 -1.3699 O 0 0 0 0 0 0 | |
| 41390 6.5410 2.9576 -0.2080 C 0 0 0 0 0 0 | |
| 41391 1.6569 -2.2146 -0.4978 C 0 0 0 0 0 0 | |
| 41392 -3.3029 -3.5869 -1.7944 H 0 0 0 0 0 0 | |
| 41393 -1.0215 -3.0635 -2.5768 H 0 0 0 0 0 0 | |
| 41394 0.3515 0.2791 -2.4790 H 0 0 0 0 0 0 | |
| 41395 0.6880 -1.3827 -2.9702 H 0 0 0 0 0 0 | |
| 41396 2.7801 -0.1435 -3.2347 H 0 0 0 0 0 0 | |
| 41397 4.7507 1.2900 -3.3095 H 0 0 0 0 0 0 | |
| 41398 4.6453 1.7386 0.9568 H 0 0 0 0 0 0 | |
| 41399 -2.2958 1.7418 0.7189 H 0 0 0 0 0 0 | |
| 41400 -3.9003 2.1721 1.2168 H 0 0 0 0 0 0 | |
| 41401 -7.1382 -2.3566 0.5190 H 0 0 0 0 0 0 | |
| 41402 -7.2721 -0.7992 1.3109 H 0 0 0 0 0 0 | |
| 41403 2.3082 0.3735 3.3080 H 0 0 0 0 0 0 | |
| 41404 2.9316 1.8164 2.4998 H 0 0 0 0 0 0 | |
| 41405 3.9591 0.3376 2.6778 H 0 0 0 0 0 0 | |
| 41406 7.4087 3.5398 -0.5332 H 0 0 0 0 0 0 | |
| 41407 6.8976 2.1793 0.4746 H 0 0 0 0 0 0 | |
| 41408 5.8490 3.6416 0.2940 H 0 0 0 0 0 0 | |
| 41409 2.2961 -2.1962 0.3912 H 0 0 0 0 0 0 | |
| 41410 2.1449 -2.8395 -1.2542 H 0 0 0 0 0 0 | |
| 41411 0.7243 -2.7033 -0.2006 H 0 0 0 0 0 0 | |
| 41412 1 2 2 0 0 0 | |
| 41413 1 6 1 0 0 0 | |
| 41414 2 3 1 0 0 0 | |
| 41415 2 20 1 0 0 0 | |
| 41416 3 4 2 0 0 0 | |
| 41417 4 5 1 0 0 0 | |
| 41418 4 7 1 0 0 0 | |
| 41419 5 6 2 0 0 0 | |
| 41420 5 10 1 0 0 0 | |
| 41421 6 19 1 0 0 0 | |
| 41422 7 8 2 0 0 0 | |
| 41423 7 26 1 0 0 0 | |
| 41424 8 9 1 0 0 0 | |
| 41425 8 27 1 0 0 0 | |
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| 41428 11 12 1 0 0 0 | |
| 41429 11 28 1 0 0 0 | |
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| 41431 12 13 1 0 0 0 | |
| 41432 12 25 1 0 0 0 | |
| 41433 13 14 2 0 0 0 | |
| 41434 13 18 1 0 0 0 | |
| 41435 14 15 1 0 0 0 | |
| 41436 14 30 1 0 0 0 | |
| 41437 15 16 2 0 0 0 | |
| 41438 15 31 1 0 0 0 | |
| 41439 16 17 1 0 0 0 | |
| 41440 16 23 1 0 0 0 | |
| 41441 17 18 2 0 0 0 | |
| 41442 17 32 1 0 0 0 | |
| 41443 18 21 1 0 0 0 | |
| 41444 19 33 1 0 0 0 | |
| 41445 19 34 1 0 0 0 | |
| 41446 20 35 1 0 0 0 | |
| 41447 20 36 1 0 0 0 | |
| 41448 21 22 1 0 0 0 | |
| 41449 22 37 1 0 0 0 | |
| 41450 22 38 1 0 0 0 | |
| 41451 22 39 1 0 0 0 | |
| 41452 23 24 1 0 0 0 | |
| 41453 24 40 1 0 0 0 | |
| 41454 24 41 1 0 0 0 | |
| 41455 24 42 1 0 0 0 | |
| 41456 25 43 1 0 0 0 | |
| 41457 25 44 1 0 0 0 | |
| 41458 25 45 1 0 0 0 | |
| 41459 M END | |
| 41460 > <Name> | |
| 41461 21-16 | |
| 41462 | |
| 41463 > <Family> | |
| 41464 I.1 | |
| 41465 | |
| 41466 > <PC_uM> | |
| 41467 0.160000 | |
| 41468 | |
| 41469 > <TG_uM> | |
| 41470 0.014000 | |
| 41471 | |
| 41472 > <RL_uM> | |
| 41473 0.016000 | |
| 41474 | |
| 41475 > <set> | |
| 41476 0 | |
| 41477 | |
| 41478 $$$$ | |
| 41479 21-17 | |
| 41480 Cerius2 12180216033D 1 1.00000 | |
| 41481 Structure written by MMmdl. | |
| 41482 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 41483 -5.0494 -0.1511 0.2609 N 0 0 0 0 0 0 | |
| 41484 -5.0044 -1.4791 0.1732 C 0 0 0 0 0 0 | |
| 41485 -3.8959 -2.2037 0.3201 N 0 0 0 0 0 0 | |
| 41486 -2.7519 -1.5421 0.5703 C 0 0 0 0 0 0 | |
| 41487 -2.6599 -0.1535 0.6884 C 0 0 0 0 0 0 | |
| 41488 -3.8912 0.4874 0.5270 C 0 0 0 0 0 0 | |
| 41489 -1.5733 -2.2551 0.7239 C 0 0 0 0 0 0 | |
| 41490 -0.3634 -1.6112 0.9844 C 0 0 0 0 0 0 | |
| 41491 -0.3526 -0.2283 1.0965 C 0 0 0 0 0 0 | |
| 41492 -1.4859 0.5037 0.9453 N 0 0 0 0 0 0 | |
| 41493 0.9541 0.5086 1.3530 C 0 0 0 0 0 0 | |
| 41494 1.7299 0.6236 0.1245 N 0 0 0 0 0 0 | |
| 41495 2.9884 1.1937 -0.0002 C 0 0 0 0 0 0 | |
| 41496 3.5676 1.1655 -1.2858 C 0 0 0 0 0 0 | |
| 41497 4.8396 1.6833 -1.5507 C 0 0 0 0 0 0 | |
| 41498 5.5669 2.2436 -0.5102 C 0 0 0 0 0 0 | |
| 41499 5.0253 2.2815 0.7788 C 0 0 0 0 0 0 | |
| 41500 3.7492 1.7615 1.0474 C 0 0 0 0 0 0 | |
| 41501 -3.9748 1.8749 0.5666 N 0 0 0 0 0 0 | |
| 41502 -6.1638 -2.1407 -0.0843 N 0 0 0 0 0 0 | |
| 41503 3.1832 1.7838 2.2978 O 0 0 0 0 0 0 | |
| 41504 3.9446 2.3331 3.3707 C 0 0 0 0 0 0 | |
| 41505 5.2465 1.5774 -2.8519 O 0 0 0 0 0 0 | |
| 41506 6.5395 2.0939 -3.1646 C 0 0 0 0 0 0 | |
| 41507 -1.5875 -3.3398 0.6369 H 0 0 0 0 0 0 | |
| 41508 0.5518 -2.1873 1.0923 H 0 0 0 0 0 0 | |
| 41509 1.5103 -0.0439 2.1193 H 0 0 0 0 0 0 | |
| 41510 0.7150 1.5045 1.7438 H 0 0 0 0 0 0 | |
| 41511 1.2451 0.3501 -0.7289 H 0 0 0 0 0 0 | |
| 41512 3.0100 0.7237 -2.1119 H 0 0 0 0 0 0 | |
| 41513 6.5593 2.6614 -0.6571 H 0 0 0 0 0 0 | |
| 41514 5.6372 2.7308 1.5570 H 0 0 0 0 0 0 | |
| 41515 -3.2968 2.3655 1.1428 H 0 0 0 0 0 0 | |
| 41516 -4.8999 2.2817 0.4875 H 0 0 0 0 0 0 | |
| 41517 -6.1615 -3.1474 -0.1562 H 0 0 0 0 0 0 | |
| 41518 -7.0215 -1.6216 -0.2011 H 0 0 0 0 0 0 | |
| 41519 3.3416 2.2514 4.2802 H 0 0 0 0 0 0 | |
| 41520 4.1516 3.3951 3.2035 H 0 0 0 0 0 0 | |
| 41521 4.8666 1.7650 3.5312 H 0 0 0 0 0 0 | |
| 41522 6.7120 1.9337 -4.2331 H 0 0 0 0 0 0 | |
| 41523 7.3206 1.5575 -2.6157 H 0 0 0 0 0 0 | |
| 41524 6.5886 3.1713 -2.9758 H 0 0 0 0 0 0 | |
| 41525 1 2 2 0 0 0 | |
| 41526 1 6 1 0 0 0 | |
| 41527 2 3 1 0 0 0 | |
| 41528 2 20 1 0 0 0 | |
| 41529 3 4 2 0 0 0 | |
| 41530 4 5 1 0 0 0 | |
| 41531 4 7 1 0 0 0 | |
| 41532 5 6 2 0 0 0 | |
| 41533 5 10 1 0 0 0 | |
| 41534 6 19 1 0 0 0 | |
| 41535 7 8 2 0 0 0 | |
| 41536 7 25 1 0 0 0 | |
| 41537 8 9 1 0 0 0 | |
| 41538 8 26 1 0 0 0 | |
| 41539 9 10 2 0 0 0 | |
| 41540 9 11 1 0 0 0 | |
| 41541 11 12 1 0 0 0 | |
| 41542 11 27 1 0 0 0 | |
| 41543 11 28 1 0 0 0 | |
| 41544 12 13 1 0 0 0 | |
| 41545 12 29 1 0 0 0 | |
| 41546 13 14 2 0 0 0 | |
| 41547 13 18 1 0 0 0 | |
| 41548 14 15 1 0 0 0 | |
| 41549 14 30 1 0 0 0 | |
| 41550 15 16 2 0 0 0 | |
| 41551 15 23 1 0 0 0 | |
| 41552 16 17 1 0 0 0 | |
| 41553 16 31 1 0 0 0 | |
| 41554 17 18 2 0 0 0 | |
| 41555 17 32 1 0 0 0 | |
| 41556 18 21 1 0 0 0 | |
| 41557 19 33 1 0 0 0 | |
| 41558 19 34 1 0 0 0 | |
| 41559 20 35 1 0 0 0 | |
| 41560 20 36 1 0 0 0 | |
| 41561 21 22 1 0 0 0 | |
| 41562 22 37 1 0 0 0 | |
| 41563 22 38 1 0 0 0 | |
| 41564 22 39 1 0 0 0 | |
| 41565 23 24 1 0 0 0 | |
| 41566 24 40 1 0 0 0 | |
| 41567 24 41 1 0 0 0 | |
| 41568 24 42 1 0 0 0 | |
| 41569 M END | |
| 41570 > <Name> | |
| 41571 21-17 | |
| 41572 | |
| 41573 > <Family> | |
| 41574 I.1 | |
| 41575 | |
| 41576 > <PC_uM> | |
| 41577 4.400000 | |
| 41578 | |
| 41579 > <TG_uM> | |
| 41580 0.120000 | |
| 41581 | |
| 41582 > <RL_uM> | |
| 41583 0.280000 | |
| 41584 | |
| 41585 > <set> | |
| 41586 0 | |
| 41587 | |
| 41588 $$$$ | |
| 41589 21-18 | |
| 41590 Cerius2 12180216033D 1 1.00000 | |
| 41591 Structure written by MMmdl. | |
| 41592 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 41593 -4.6146 0.6589 1.3925 N 0 0 0 0 0 0 | |
| 41594 -5.0134 -0.6022 1.2383 C 0 0 0 0 0 0 | |
| 41595 -4.2580 -1.5703 0.7211 N 0 0 0 0 0 0 | |
| 41596 -3.0131 -1.2429 0.3310 C 0 0 0 0 0 0 | |
| 41597 -2.4702 0.0389 0.4394 C 0 0 0 0 0 0 | |
| 41598 -3.3571 0.9581 1.0064 C 0 0 0 0 0 0 | |
| 41599 -2.1936 -2.2167 -0.2180 C 0 0 0 0 0 0 | |
| 41600 -0.8945 -1.9241 -0.6351 C 0 0 0 0 0 0 | |
| 41601 -0.4222 -0.6273 -0.4918 C 0 0 0 0 0 0 | |
| 41602 -1.1992 0.3529 0.0386 N 0 0 0 0 0 0 | |
| 41603 0.9936 -0.2704 -0.9264 C 0 0 0 0 0 0 | |
| 41604 1.9192 -0.1196 0.2162 N 0 0 0 0 0 0 | |
| 41605 3.0111 0.7556 0.0763 C 0 0 0 0 0 0 | |
| 41606 3.7060 0.8573 -1.1439 C 0 0 0 0 0 0 | |
| 41607 4.8065 1.7078 -1.3013 C 0 0 0 0 0 0 | |
| 41608 5.2306 2.4763 -0.2231 C 0 0 0 0 0 0 | |
| 41609 4.5601 2.3979 1.0023 C 0 0 0 0 0 0 | |
| 41610 3.4574 1.5497 1.1628 C 0 0 0 0 0 0 | |
| 41611 -2.9981 2.2947 1.1406 N 0 0 0 0 0 0 | |
| 41612 -6.2741 -0.9247 1.6318 N 0 0 0 0 0 0 | |
| 41613 2.7331 1.4471 2.3277 O 0 0 0 0 0 0 | |
| 41614 3.1540 2.2354 3.4381 C 0 0 0 0 0 0 | |
| 41615 5.3733 1.6886 -2.5463 O 0 0 0 0 0 0 | |
| 41616 6.4944 2.5465 -2.7556 C 0 0 0 0 0 0 | |
| 41617 2.1942 -1.3107 1.0247 C 0 0 0 0 0 0 | |
| 41618 -2.5678 -3.2330 -0.3265 H 0 0 0 0 0 0 | |
| 41619 -0.2709 -2.7066 -1.0593 H 0 0 0 0 0 0 | |
| 41620 0.9148 0.6754 -1.4791 H 0 0 0 0 0 0 | |
| 41621 1.3763 -1.0222 -1.6281 H 0 0 0 0 0 0 | |
| 41622 3.4065 0.2487 -1.9952 H 0 0 0 0 0 0 | |
| 41623 6.0798 3.1511 -0.2939 H 0 0 0 0 0 0 | |
| 41624 4.9273 3.0227 1.8123 H 0 0 0 0 0 0 | |
| 41625 -2.0113 2.4997 1.2699 H 0 0 0 0 0 0 | |
| 41626 -3.6652 2.9061 1.5972 H 0 0 0 0 0 0 | |
| 41627 -6.6052 -1.8724 1.5269 H 0 0 0 0 0 0 | |
| 41628 -6.8723 -0.2147 2.0277 H 0 0 0 0 0 0 | |
| 41629 2.4783 2.0218 4.2719 H 0 0 0 0 0 0 | |
| 41630 3.0777 3.3041 3.2133 H 0 0 0 0 0 0 | |
| 41631 4.1669 1.9640 3.7529 H 0 0 0 0 0 0 | |
| 41632 6.8221 2.4183 -3.7917 H 0 0 0 0 0 0 | |
| 41633 7.3292 2.2682 -2.1041 H 0 0 0 0 0 0 | |
| 41634 6.2163 3.5969 -2.6204 H 0 0 0 0 0 0 | |
| 41635 2.7744 -1.0838 1.9253 H 0 0 0 0 0 0 | |
| 41636 2.7535 -2.0474 0.4371 H 0 0 0 0 0 0 | |
| 41637 1.2642 -1.7773 1.3629 H 0 0 0 0 0 0 | |
| 41638 1 2 2 0 0 0 | |
| 41639 1 6 1 0 0 0 | |
| 41640 2 3 1 0 0 0 | |
| 41641 2 20 1 0 0 0 | |
| 41642 3 4 2 0 0 0 | |
| 41643 4 5 1 0 0 0 | |
| 41644 4 7 1 0 0 0 | |
| 41645 5 6 2 0 0 0 | |
| 41646 5 10 1 0 0 0 | |
| 41647 6 19 1 0 0 0 | |
| 41648 7 8 2 0 0 0 | |
| 41649 7 26 1 0 0 0 | |
| 41650 8 9 1 0 0 0 | |
| 41651 8 27 1 0 0 0 | |
| 41652 9 10 2 0 0 0 | |
| 41653 9 11 1 0 0 0 | |
| 41654 11 12 1 0 0 0 | |
| 41655 11 28 1 0 0 0 | |
| 41656 11 29 1 0 0 0 | |
| 41657 12 13 1 0 0 0 | |
| 41658 12 25 1 0 0 0 | |
| 41659 13 14 2 0 0 0 | |
| 41660 13 18 1 0 0 0 | |
| 41661 14 15 1 0 0 0 | |
| 41662 14 30 1 0 0 0 | |
| 41663 15 16 2 0 0 0 | |
| 41664 15 23 1 0 0 0 | |
| 41665 16 17 1 0 0 0 | |
| 41666 16 31 1 0 0 0 | |
| 41667 17 18 2 0 0 0 | |
| 41668 17 32 1 0 0 0 | |
| 41669 18 21 1 0 0 0 | |
| 41670 19 33 1 0 0 0 | |
| 41671 19 34 1 0 0 0 | |
| 41672 20 35 1 0 0 0 | |
| 41673 20 36 1 0 0 0 | |
| 41674 21 22 1 0 0 0 | |
| 41675 22 37 1 0 0 0 | |
| 41676 22 38 1 0 0 0 | |
| 41677 22 39 1 0 0 0 | |
| 41678 23 24 1 0 0 0 | |
| 41679 24 40 1 0 0 0 | |
| 41680 24 41 1 0 0 0 | |
| 41681 24 42 1 0 0 0 | |
| 41682 25 43 1 0 0 0 | |
| 41683 25 44 1 0 0 0 | |
| 41684 25 45 1 0 0 0 | |
| 41685 M END | |
| 41686 > <Name> | |
| 41687 21-18 | |
| 41688 | |
| 41689 > <Family> | |
| 41690 I.1 | |
| 41691 | |
| 41692 > <PC_uM> | |
| 41693 0.210000 | |
| 41694 | |
| 41695 > <TG_uM> | |
| 41696 0.025000 | |
| 41697 | |
| 41698 > <RL_uM> | |
| 41699 0.050000 | |
| 41700 | |
| 41701 > <set> | |
| 41702 0 | |
| 41703 | |
| 41704 $$$$ | |
| 41705 21-19 | |
| 41706 Cerius2 12180216033D 1 1.00000 | |
| 41707 Structure written by MMmdl. | |
| 41708 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 41709 -5.9384 -0.5843 -0.6332 N 0 0 0 0 0 0 | |
| 41710 -5.9039 -1.9082 -0.4947 C 0 0 0 0 0 0 | |
| 41711 -4.8103 -2.6014 -0.1806 N 0 0 0 0 0 0 | |
| 41712 -3.6712 -1.9108 0.0060 C 0 0 0 0 0 0 | |
| 41713 -3.5698 -0.5223 -0.1055 C 0 0 0 0 0 0 | |
| 41714 -4.7862 0.0863 -0.4268 C 0 0 0 0 0 0 | |
| 41715 -2.5083 -2.5918 0.3303 C 0 0 0 0 0 0 | |
| 41716 -1.3047 -1.9168 0.5359 C 0 0 0 0 0 0 | |
| 41717 -1.2844 -0.5347 0.4165 C 0 0 0 0 0 0 | |
| 41718 -2.4015 0.1650 0.0921 N 0 0 0 0 0 0 | |
| 41719 0.0129 0.2310 0.6184 C 0 0 0 0 0 0 | |
| 41720 0.8862 0.0947 -0.5420 N 0 0 0 0 0 0 | |
| 41721 2.1570 0.6263 -0.6353 C 0 0 0 0 0 0 | |
| 41722 2.8839 0.4234 -1.8167 C 0 0 0 0 0 0 | |
| 41723 4.1812 0.9159 -1.9653 C 0 0 0 0 0 0 | |
| 41724 4.7767 1.6068 -0.9141 C 0 0 0 0 0 0 | |
| 41725 4.0779 1.8422 0.2763 C 0 0 0 0 0 0 | |
| 41726 2.7761 1.3373 0.4063 C 0 0 0 0 0 0 | |
| 41727 -4.8570 1.4609 -0.6242 N 0 0 0 0 0 0 | |
| 41728 -7.0585 -2.6001 -0.6858 N 0 0 0 0 0 0 | |
| 41729 4.7490 2.5568 1.2350 O 0 0 0 0 0 0 | |
| 41730 4.0556 2.8294 2.4507 C 0 0 0 0 0 0 | |
| 41731 6.0395 2.1170 -1.0864 O 0 0 0 0 0 0 | |
| 41732 7.0150 1.1037 -0.8172 C 0 0 0 0 0 0 | |
| 41733 -2.5302 -3.6755 0.4264 H 0 0 0 0 0 0 | |
| 41734 -0.4018 -2.4688 0.7829 H 0 0 0 0 0 0 | |
| 41735 0.5039 -0.1500 1.5221 H 0 0 0 0 0 0 | |
| 41736 -0.2237 1.2887 0.7846 H 0 0 0 0 0 0 | |
| 41737 0.4718 -0.3246 -1.3731 H 0 0 0 0 0 0 | |
| 41738 2.4380 -0.1258 -2.6454 H 0 0 0 0 0 0 | |
| 41739 4.7167 0.7569 -2.8981 H 0 0 0 0 0 0 | |
| 41740 2.2243 1.4994 1.3264 H 0 0 0 0 0 0 | |
| 41741 -4.2000 2.0396 -0.1086 H 0 0 0 0 0 0 | |
| 41742 -5.7736 1.8511 -0.8112 H 0 0 0 0 0 0 | |
| 41743 -7.0639 -3.6042 -0.5833 H 0 0 0 0 0 0 | |
| 41744 -7.9065 -2.1054 -0.9205 H 0 0 0 0 0 0 | |
| 41745 4.7231 3.4151 3.0901 H 0 0 0 0 0 0 | |
| 41746 3.8140 1.9028 2.9814 H 0 0 0 0 0 0 | |
| 41747 3.1586 3.4298 2.2670 H 0 0 0 0 0 0 | |
| 41748 8.0036 1.5679 -0.8809 H 0 0 0 0 0 0 | |
| 41749 6.9665 0.3032 -1.5632 H 0 0 0 0 0 0 | |
| 41750 6.8955 0.6944 0.1921 H 0 0 0 0 0 0 | |
| 41751 1 2 2 0 0 0 | |
| 41752 1 6 1 0 0 0 | |
| 41753 2 3 1 0 0 0 | |
| 41754 2 20 1 0 0 0 | |
| 41755 3 4 2 0 0 0 | |
| 41756 4 5 1 0 0 0 | |
| 41757 4 7 1 0 0 0 | |
| 41758 5 6 2 0 0 0 | |
| 41759 5 10 1 0 0 0 | |
| 41760 6 19 1 0 0 0 | |
| 41761 7 8 2 0 0 0 | |
| 41762 7 25 1 0 0 0 | |
| 41763 8 9 1 0 0 0 | |
| 41764 8 26 1 0 0 0 | |
| 41765 9 10 2 0 0 0 | |
| 41766 9 11 1 0 0 0 | |
| 41767 11 12 1 0 0 0 | |
| 41768 11 27 1 0 0 0 | |
| 41769 11 28 1 0 0 0 | |
| 41770 12 13 1 0 0 0 | |
| 41771 12 29 1 0 0 0 | |
| 41772 13 14 2 0 0 0 | |
| 41773 13 18 1 0 0 0 | |
| 41774 14 15 1 0 0 0 | |
| 41775 14 30 1 0 0 0 | |
| 41776 15 16 2 0 0 0 | |
| 41777 15 31 1 0 0 0 | |
| 41778 16 17 1 0 0 0 | |
| 41779 16 23 1 0 0 0 | |
| 41780 17 18 2 0 0 0 | |
| 41781 17 21 1 0 0 0 | |
| 41782 18 32 1 0 0 0 | |
| 41783 19 33 1 0 0 0 | |
| 41784 19 34 1 0 0 0 | |
| 41785 20 35 1 0 0 0 | |
| 41786 20 36 1 0 0 0 | |
| 41787 21 22 1 0 0 0 | |
| 41788 22 37 1 0 0 0 | |
| 41789 22 38 1 0 0 0 | |
| 41790 22 39 1 0 0 0 | |
| 41791 23 24 1 0 0 0 | |
| 41792 24 40 1 0 0 0 | |
| 41793 24 41 1 0 0 0 | |
| 41794 24 42 1 0 0 0 | |
| 41795 M END | |
| 41796 > <Name> | |
| 41797 21-19 | |
| 41798 | |
| 41799 > <Family> | |
| 41800 I.1 | |
| 41801 | |
| 41802 > <PC_uM> | |
| 41803 0.900000 | |
| 41804 | |
| 41805 > <TG_uM> | |
| 41806 0.090000 | |
| 41807 | |
| 41808 > <RL_uM> | |
| 41809 0.060000 | |
| 41810 | |
| 41811 > <set> | |
| 41812 0 | |
| 41813 | |
| 41814 $$$$ | |
| 41815 21-20 | |
| 41816 Cerius2 12180216033D 1 1.00000 | |
| 41817 Structure written by MMmdl. | |
| 41818 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 41819 -5.3141 0.2142 -0.9766 N 0 0 0 0 0 0 | |
| 41820 -5.8679 -0.8915 -0.4828 C 0 0 0 0 0 0 | |
| 41821 -5.2070 -1.8156 0.2130 N 0 0 0 0 0 0 | |
| 41822 -3.8953 -1.6090 0.4268 C 0 0 0 0 0 0 | |
| 41823 -3.1932 -0.4923 -0.0307 C 0 0 0 0 0 0 | |
| 41824 -4.0000 0.4038 -0.7376 C 0 0 0 0 0 0 | |
| 41825 -3.1677 -2.5451 1.1449 C 0 0 0 0 0 0 | |
| 41826 -1.8057 -2.3726 1.3951 C 0 0 0 0 0 0 | |
| 41827 -1.1755 -1.2373 0.9075 C 0 0 0 0 0 0 | |
| 41828 -1.8582 -0.2973 0.2023 N 0 0 0 0 0 0 | |
| 41829 0.3120 -1.0119 1.1622 C 0 0 0 0 0 0 | |
| 41830 1.1282 -1.0591 -0.0705 N 0 0 0 0 0 0 | |
| 41831 2.1129 -0.1154 -0.3339 C 0 0 0 0 0 0 | |
| 41832 2.4992 0.1859 -1.6515 C 0 0 0 0 0 0 | |
| 41833 3.4893 1.1316 -1.9330 C 0 0 0 0 0 0 | |
| 41834 4.1299 1.7884 -0.8884 C 0 0 0 0 0 0 | |
| 41835 3.7705 1.5352 0.4389 C 0 0 0 0 0 0 | |
| 41836 2.7762 0.5793 0.6988 C 0 0 0 0 0 0 | |
| 41837 -3.4524 1.5456 -1.3112 N 0 0 0 0 0 0 | |
| 41838 -7.1944 -1.0927 -0.7019 N 0 0 0 0 0 0 | |
| 41839 4.4486 2.2514 1.3916 O 0 0 0 0 0 0 | |
| 41840 4.0665 2.0546 2.7512 C 0 0 0 0 0 0 | |
| 41841 5.0720 2.7420 -1.1824 O 0 0 0 0 0 0 | |
| 41842 6.3436 2.1201 -1.3995 C 0 0 0 0 0 0 | |
| 41843 0.8970 -2.1574 -1.0101 C 0 0 0 0 0 0 | |
| 41844 -3.6666 -3.4348 1.5243 H 0 0 0 0 0 0 | |
| 41845 -1.2586 -3.1222 1.9605 H 0 0 0 0 0 0 | |
| 41846 0.6990 -1.7517 1.8732 H 0 0 0 0 0 0 | |
| 41847 0.3754 -0.0325 1.6516 H 0 0 0 0 0 0 | |
| 41848 2.0127 -0.2970 -2.4975 H 0 0 0 0 0 0 | |
| 41849 3.7470 1.3515 -2.9664 H 0 0 0 0 0 0 | |
| 41850 2.5255 0.3414 1.7278 H 0 0 0 0 0 0 | |
| 41851 -2.6363 1.9487 -0.8598 H 0 0 0 0 0 0 | |
| 41852 -4.0922 2.1805 -1.7745 H 0 0 0 0 0 0 | |
| 41853 -7.6435 -1.9187 -0.3350 H 0 0 0 0 0 0 | |
| 41854 -7.7263 -0.4079 -1.2187 H 0 0 0 0 0 0 | |
| 41855 4.6726 2.7257 3.3673 H 0 0 0 0 0 0 | |
| 41856 4.2748 1.0288 3.0720 H 0 0 0 0 0 0 | |
| 41857 3.0149 2.3165 2.9078 H 0 0 0 0 0 0 | |
| 41858 7.0786 2.9135 -1.5643 H 0 0 0 0 0 0 | |
| 41859 6.3242 1.4844 -2.2913 H 0 0 0 0 0 0 | |
| 41860 6.6576 1.5415 -0.5235 H 0 0 0 0 0 0 | |
| 41861 0.2440 -1.8335 -1.8275 H 0 0 0 0 0 0 | |
| 41862 0.4261 -3.0131 -0.5146 H 0 0 0 0 0 0 | |
| 41863 1.8388 -2.5297 -1.4297 H 0 0 0 0 0 0 | |
| 41864 1 2 2 0 0 0 | |
| 41865 1 6 1 0 0 0 | |
| 41866 2 3 1 0 0 0 | |
| 41867 2 20 1 0 0 0 | |
| 41868 3 4 2 0 0 0 | |
| 41869 4 5 1 0 0 0 | |
| 41870 4 7 1 0 0 0 | |
| 41871 5 6 2 0 0 0 | |
| 41872 5 10 1 0 0 0 | |
| 41873 6 19 1 0 0 0 | |
| 41874 7 8 2 0 0 0 | |
| 41875 7 26 1 0 0 0 | |
| 41876 8 9 1 0 0 0 | |
| 41877 8 27 1 0 0 0 | |
| 41878 9 10 2 0 0 0 | |
| 41879 9 11 1 0 0 0 | |
| 41880 11 12 1 0 0 0 | |
| 41881 11 28 1 0 0 0 | |
| 41882 11 29 1 0 0 0 | |
| 41883 12 13 1 0 0 0 | |
| 41884 12 25 1 0 0 0 | |
| 41885 13 14 2 0 0 0 | |
| 41886 13 18 1 0 0 0 | |
| 41887 14 15 1 0 0 0 | |
| 41888 14 30 1 0 0 0 | |
| 41889 15 16 2 0 0 0 | |
| 41890 15 31 1 0 0 0 | |
| 41891 16 17 1 0 0 0 | |
| 41892 16 23 1 0 0 0 | |
| 41893 17 18 2 0 0 0 | |
| 41894 17 21 1 0 0 0 | |
| 41895 18 32 1 0 0 0 | |
| 41896 19 33 1 0 0 0 | |
| 41897 19 34 1 0 0 0 | |
| 41898 20 35 1 0 0 0 | |
| 41899 20 36 1 0 0 0 | |
| 41900 21 22 1 0 0 0 | |
| 41901 22 37 1 0 0 0 | |
| 41902 22 38 1 0 0 0 | |
| 41903 22 39 1 0 0 0 | |
| 41904 23 24 1 0 0 0 | |
| 41905 24 40 1 0 0 0 | |
| 41906 24 41 1 0 0 0 | |
| 41907 24 42 1 0 0 0 | |
| 41908 25 43 1 0 0 0 | |
| 41909 25 44 1 0 0 0 | |
| 41910 25 45 1 0 0 0 | |
| 41911 M END | |
| 41912 > <Name> | |
| 41913 21-20 | |
| 41914 | |
| 41915 > <Family> | |
| 41916 I.1 | |
| 41917 | |
| 41918 > <PC_uM> | |
| 41919 0.091000 | |
| 41920 | |
| 41921 > <TG_uM> | |
| 41922 0.009800 | |
| 41923 | |
| 41924 > <RL_uM> | |
| 41925 0.002700 | |
| 41926 | |
| 41927 > <set> | |
| 41928 0 | |
| 41929 | |
| 41930 $$$$ | |
| 41931 21-21 | |
| 41932 Cerius2 12180216033D 1 1.00000 | |
| 41933 Structure written by MMmdl. | |
| 41934 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 41935 -5.1033 0.1231 -0.1212 N 0 0 0 0 0 0 | |
| 41936 -5.1323 -1.1298 0.3288 C 0 0 0 0 0 0 | |
| 41937 -4.0699 -1.7844 0.7956 N 0 0 0 0 0 0 | |
| 41938 -2.8950 -1.1297 0.8072 C 0 0 0 0 0 0 | |
| 41939 -2.7263 0.1849 0.3666 C 0 0 0 0 0 0 | |
| 41940 -3.9158 0.7621 -0.0859 C 0 0 0 0 0 0 | |
| 41941 -1.7619 -1.7746 1.2779 C 0 0 0 0 0 0 | |
| 41942 -0.5224 -1.1354 1.3080 C 0 0 0 0 0 0 | |
| 41943 -0.4358 0.1751 0.8619 C 0 0 0 0 0 0 | |
| 41944 -1.5219 0.8370 0.3874 N 0 0 0 0 0 0 | |
| 41945 0.9030 0.8924 0.8546 C 0 0 0 0 0 0 | |
| 41946 1.6940 0.4696 -0.3030 N 0 0 0 0 0 0 | |
| 41947 3.0277 0.8761 -0.3792 C 0 0 0 0 0 0 | |
| 41948 3.3718 1.8287 -1.3520 C 0 0 0 0 0 0 | |
| 41949 4.6730 2.3312 -1.4477 C 0 0 0 0 0 0 | |
| 41950 5.6511 1.8886 -0.5633 C 0 0 0 0 0 0 | |
| 41951 5.3427 0.9461 0.4120 C 0 0 0 0 0 0 | |
| 41952 4.0395 0.4445 0.5045 C 0 0 0 0 0 0 | |
| 41953 -3.9210 2.0514 -0.6066 N 0 0 0 0 0 0 | |
| 41954 -6.3225 -1.7866 0.3095 N 0 0 0 0 0 0 | |
| 41955 3.7514 -0.7866 1.6901 Cl 0 0 0 0 0 0 | |
| 41956 7.2533 2.5066 -0.6807 Cl 0 0 0 0 0 0 | |
| 41957 -1.8364 -2.8022 1.6283 H 0 0 0 0 0 0 | |
| 41958 0.3573 -1.6612 1.6692 H 0 0 0 0 0 0 | |
| 41959 1.4074 0.7030 1.8074 H 0 0 0 0 0 0 | |
| 41960 0.7263 1.9736 0.7968 H 0 0 0 0 0 0 | |
| 41961 1.1689 0.5159 -1.1774 H 0 0 0 0 0 0 | |
| 41962 2.6175 2.1994 -2.0448 H 0 0 0 0 0 0 | |
| 41963 4.9075 3.0690 -2.2116 H 0 0 0 0 0 0 | |
| 41964 6.1135 0.5947 1.0927 H 0 0 0 0 0 0 | |
| 41965 -3.2273 2.7013 -0.2477 H 0 0 0 0 0 0 | |
| 41966 -4.8198 2.4329 -0.8791 H 0 0 0 0 0 0 | |
| 41967 -6.3759 -2.7376 0.6433 H 0 0 0 0 0 0 | |
| 41968 -7.1465 -1.3201 -0.0401 H 0 0 0 0 0 0 | |
| 41969 1 2 2 0 0 0 | |
| 41970 1 6 1 0 0 0 | |
| 41971 2 3 1 0 0 0 | |
| 41972 2 20 1 0 0 0 | |
| 41973 3 4 2 0 0 0 | |
| 41974 4 5 1 0 0 0 | |
| 41975 4 7 1 0 0 0 | |
| 41976 5 6 2 0 0 0 | |
| 41977 5 10 1 0 0 0 | |
| 41978 6 19 1 0 0 0 | |
| 41979 7 8 2 0 0 0 | |
| 41980 7 23 1 0 0 0 | |
| 41981 8 9 1 0 0 0 | |
| 41982 8 24 1 0 0 0 | |
| 41983 9 10 2 0 0 0 | |
| 41984 9 11 1 0 0 0 | |
| 41985 11 12 1 0 0 0 | |
| 41986 11 25 1 0 0 0 | |
| 41987 11 26 1 0 0 0 | |
| 41988 12 13 1 0 0 0 | |
| 41989 12 27 1 0 0 0 | |
| 41990 13 14 2 0 0 0 | |
| 41991 13 18 1 0 0 0 | |
| 41992 14 15 1 0 0 0 | |
| 41993 14 28 1 0 0 0 | |
| 41994 15 16 2 0 0 0 | |
| 41995 15 29 1 0 0 0 | |
| 41996 16 17 1 0 0 0 | |
| 41997 16 22 1 0 0 0 | |
| 41998 17 18 2 0 0 0 | |
| 41999 17 30 1 0 0 0 | |
| 42000 18 21 1 0 0 0 | |
| 42001 19 31 1 0 0 0 | |
| 42002 19 32 1 0 0 0 | |
| 42003 20 33 1 0 0 0 | |
| 42004 20 34 1 0 0 0 | |
| 42005 M END | |
| 42006 > <Name> | |
| 42007 21-21 | |
| 42008 | |
| 42009 > <Family> | |
| 42010 I.1 | |
| 42011 | |
| 42012 > <PC_uM> | |
| 42013 0.730000 | |
| 42014 | |
| 42015 > <TG_uM> | |
| 42016 0.050000 | |
| 42017 | |
| 42018 > <RL_uM> | |
| 42019 0.088000 | |
| 42020 | |
| 42021 > <set> | |
| 42022 1 | |
| 42023 | |
| 42024 $$$$ | |
| 42025 21-22 | |
| 42026 Cerius2 12180216033D 1 1.00000 | |
| 42027 Structure written by MMmdl. | |
| 42028 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 42029 -4.7686 0.6436 1.3463 N 0 0 0 0 0 0 | |
| 42030 -5.2143 -0.5676 1.0183 C 0 0 0 0 0 0 | |
| 42031 -4.4989 -1.4774 0.3581 N 0 0 0 0 0 0 | |
| 42032 -3.2463 -1.1409 0.0022 C 0 0 0 0 0 0 | |
| 42033 -2.6564 0.0924 0.2854 C 0 0 0 0 0 0 | |
| 42034 -3.5042 0.9511 0.9901 C 0 0 0 0 0 0 | |
| 42035 -2.4676 -2.0540 -0.6916 C 0 0 0 0 0 0 | |
| 42036 -1.1624 -1.7500 -1.0803 C 0 0 0 0 0 0 | |
| 42037 -0.6426 -0.5043 -0.7598 C 0 0 0 0 0 0 | |
| 42038 -1.3787 0.4162 -0.0841 N 0 0 0 0 0 0 | |
| 42039 0.7818 -0.1383 -1.1541 C 0 0 0 0 0 0 | |
| 42040 1.7184 -0.2279 -0.0153 N 0 0 0 0 0 0 | |
| 42041 2.8192 0.6426 -0.0159 C 0 0 0 0 0 0 | |
| 42042 3.5960 0.8196 -1.1741 C 0 0 0 0 0 0 | |
| 42043 4.7083 1.6681 -1.1792 C 0 0 0 0 0 0 | |
| 42044 5.0632 2.3536 -0.0217 C 0 0 0 0 0 0 | |
| 42045 4.3187 2.2008 1.1426 C 0 0 0 0 0 0 | |
| 42046 3.2073 1.3515 1.1448 C 0 0 0 0 0 0 | |
| 42047 -3.0952 2.2413 1.3093 N 0 0 0 0 0 0 | |
| 42048 -6.4829 -0.8991 1.3775 N 0 0 0 0 0 0 | |
| 42049 2.2982 1.2339 2.6173 Cl 0 0 0 0 0 0 | |
| 42050 6.4323 3.3971 -0.0317 Cl 0 0 0 0 0 0 | |
| 42051 2.0132 -1.5617 0.5133 C 0 0 0 0 0 0 | |
| 42052 -2.8794 -3.0307 -0.9386 H 0 0 0 0 0 0 | |
| 42053 -0.5708 -2.4848 -1.6198 H 0 0 0 0 0 0 | |
| 42054 0.7425 0.8912 -1.5351 H 0 0 0 0 0 0 | |
| 42055 1.1237 -0.7724 -1.9818 H 0 0 0 0 0 0 | |
| 42056 3.3557 0.2827 -2.0900 H 0 0 0 0 0 0 | |
| 42057 5.2908 1.7809 -2.0909 H 0 0 0 0 0 0 | |
| 42058 4.5964 2.7414 2.0434 H 0 0 0 0 0 0 | |
| 42059 -2.1002 2.3904 1.4518 H 0 0 0 0 0 0 | |
| 42060 -3.7350 2.8042 1.8578 H 0 0 0 0 0 0 | |
| 42061 -6.8492 -1.8093 1.1406 H 0 0 0 0 0 0 | |
| 42062 -7.0528 -0.2322 1.8766 H 0 0 0 0 0 0 | |
| 42063 2.6205 -1.5192 1.4241 H 0 0 0 0 0 0 | |
| 42064 2.5529 -2.1590 -0.2303 H 0 0 0 0 0 0 | |
| 42065 1.0913 -2.0902 0.7740 H 0 0 0 0 0 0 | |
| 42066 1 2 2 0 0 0 | |
| 42067 1 6 1 0 0 0 | |
| 42068 2 3 1 0 0 0 | |
| 42069 2 20 1 0 0 0 | |
| 42070 3 4 2 0 0 0 | |
| 42071 4 5 1 0 0 0 | |
| 42072 4 7 1 0 0 0 | |
| 42073 5 6 2 0 0 0 | |
| 42074 5 10 1 0 0 0 | |
| 42075 6 19 1 0 0 0 | |
| 42076 7 8 2 0 0 0 | |
| 42077 7 24 1 0 0 0 | |
| 42078 8 9 1 0 0 0 | |
| 42079 8 25 1 0 0 0 | |
| 42080 9 10 2 0 0 0 | |
| 42081 9 11 1 0 0 0 | |
| 42082 11 12 1 0 0 0 | |
| 42083 11 26 1 0 0 0 | |
| 42084 11 27 1 0 0 0 | |
| 42085 12 13 1 0 0 0 | |
| 42086 12 23 1 0 0 0 | |
| 42087 13 14 2 0 0 0 | |
| 42088 13 18 1 0 0 0 | |
| 42089 14 15 1 0 0 0 | |
| 42090 14 28 1 0 0 0 | |
| 42091 15 16 2 0 0 0 | |
| 42092 15 29 1 0 0 0 | |
| 42093 16 17 1 0 0 0 | |
| 42094 16 22 1 0 0 0 | |
| 42095 17 18 2 0 0 0 | |
| 42096 17 30 1 0 0 0 | |
| 42097 18 21 1 0 0 0 | |
| 42098 19 31 1 0 0 0 | |
| 42099 19 32 1 0 0 0 | |
| 42100 20 33 1 0 0 0 | |
| 42101 20 34 1 0 0 0 | |
| 42102 23 35 1 0 0 0 | |
| 42103 23 36 1 0 0 0 | |
| 42104 23 37 1 0 0 0 | |
| 42105 M END | |
| 42106 > <Name> | |
| 42107 21-22 | |
| 42108 | |
| 42109 > <Family> | |
| 42110 I.1 | |
| 42111 | |
| 42112 > <PC_uM> | |
| 42113 0.500000 | |
| 42114 | |
| 42115 > <TG_uM> | |
| 42116 0.050000 | |
| 42117 | |
| 42118 > <RL_uM> | |
| 42119 0.058000 | |
| 42120 | |
| 42121 > <set> | |
| 42122 0 | |
| 42123 | |
| 42124 $$$$ | |
| 42125 21-23 | |
| 42126 Cerius2 12180216033D 1 1.00000 | |
| 42127 Structure written by MMmdl. | |
| 42128 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 42129 -4.5584 -1.5029 0.9634 N 0 0 0 0 0 0 | |
| 42130 -4.5062 -2.7385 0.4695 C 0 0 0 0 0 0 | |
| 42131 -3.3839 -3.3487 0.0908 N 0 0 0 0 0 0 | |
| 42132 -2.2328 -2.6656 0.2224 C 0 0 0 0 0 0 | |
| 42133 -2.1469 -1.3651 0.7242 C 0 0 0 0 0 0 | |
| 42134 -3.3919 -0.8341 1.0718 C 0 0 0 0 0 0 | |
| 42135 -1.0406 -3.2624 -0.1573 C 0 0 0 0 0 0 | |
| 42136 0.1772 -2.5923 -0.0391 C 0 0 0 0 0 0 | |
| 42137 0.1831 -1.3059 0.4789 C 0 0 0 0 0 0 | |
| 42138 -0.9654 -0.6842 0.8505 N 0 0 0 0 0 0 | |
| 42139 1.4852 -0.5335 0.5951 C 0 0 0 0 0 0 | |
| 42140 1.7814 0.1424 -0.6702 N 0 0 0 0 0 0 | |
| 42141 3.0166 0.7851 -0.7980 C 0 0 0 0 0 0 | |
| 42142 3.0329 2.1900 -0.8046 C 0 0 0 0 0 0 | |
| 42143 4.2374 2.8948 -0.8611 C 0 0 0 0 0 0 | |
| 42144 5.4514 2.2167 -0.9075 C 0 0 0 0 0 0 | |
| 42145 5.4598 0.8222 -0.9020 C 0 0 0 0 0 0 | |
| 42146 4.2550 0.1106 -0.8451 C 0 0 0 0 0 0 | |
| 42147 -3.4855 0.4341 1.6344 N 0 0 0 0 0 0 | |
| 42148 -5.6730 -3.4248 0.3441 N 0 0 0 0 0 0 | |
| 42149 4.3524 -1.6175 -0.9198 Cl 0 0 0 0 0 0 | |
| 42150 4.2207 4.6167 -0.8646 Cl 0 0 0 0 0 0 | |
| 42151 -1.0516 -4.2733 -0.5600 H 0 0 0 0 0 0 | |
| 42152 1.0998 -3.0728 -0.3534 H 0 0 0 0 0 0 | |
| 42153 2.2795 -1.2198 0.9048 H 0 0 0 0 0 0 | |
| 42154 1.3809 0.2141 1.3912 H 0 0 0 0 0 0 | |
| 42155 0.9781 0.6517 -1.0415 H 0 0 0 0 0 0 | |
| 42156 2.0954 2.7401 -0.7538 H 0 0 0 0 0 0 | |
| 42157 6.3918 2.7611 -0.9521 H 0 0 0 0 0 0 | |
| 42158 6.4104 0.2956 -0.9503 H 0 0 0 0 0 0 | |
| 42159 -2.7776 1.1134 1.3696 H 0 0 0 0 0 0 | |
| 42160 -4.4175 0.7840 1.8256 H 0 0 0 0 0 0 | |
| 42161 -5.6652 -4.3641 -0.0253 H 0 0 0 0 0 0 | |
| 42162 -6.5412 -2.9919 0.6225 H 0 0 0 0 0 0 | |
| 42163 1 2 2 0 0 0 | |
| 42164 1 6 1 0 0 0 | |
| 42165 2 3 1 0 0 0 | |
| 42166 2 20 1 0 0 0 | |
| 42167 3 4 2 0 0 0 | |
| 42168 4 5 1 0 0 0 | |
| 42169 4 7 1 0 0 0 | |
| 42170 5 6 2 0 0 0 | |
| 42171 5 10 1 0 0 0 | |
| 42172 6 19 1 0 0 0 | |
| 42173 7 8 2 0 0 0 | |
| 42174 7 23 1 0 0 0 | |
| 42175 8 9 1 0 0 0 | |
| 42176 8 24 1 0 0 0 | |
| 42177 9 10 2 0 0 0 | |
| 42178 9 11 1 0 0 0 | |
| 42179 11 12 1 0 0 0 | |
| 42180 11 25 1 0 0 0 | |
| 42181 11 26 1 0 0 0 | |
| 42182 12 13 1 0 0 0 | |
| 42183 12 27 1 0 0 0 | |
| 42184 13 14 2 0 0 0 | |
| 42185 13 18 1 0 0 0 | |
| 42186 14 15 1 0 0 0 | |
| 42187 14 28 1 0 0 0 | |
| 42188 15 16 2 0 0 0 | |
| 42189 15 22 1 0 0 0 | |
| 42190 16 17 1 0 0 0 | |
| 42191 16 29 1 0 0 0 | |
| 42192 17 18 2 0 0 0 | |
| 42193 17 30 1 0 0 0 | |
| 42194 18 21 1 0 0 0 | |
| 42195 19 31 1 0 0 0 | |
| 42196 19 32 1 0 0 0 | |
| 42197 20 33 1 0 0 0 | |
| 42198 20 34 1 0 0 0 | |
| 42199 M END | |
| 42200 > <Name> | |
| 42201 21-23 | |
| 42202 | |
| 42203 > <Family> | |
| 42204 I.1 | |
| 42205 | |
| 42206 > <PC_uM> | |
| 42207 1.600000 | |
| 42208 | |
| 42209 > <TG_uM> | |
| 42210 0.091000 | |
| 42211 | |
| 42212 > <RL_uM> | |
| 42213 0.200000 | |
| 42214 | |
| 42215 > <set> | |
| 42216 0 | |
| 42217 | |
| 42218 $$$$ | |
| 42219 21-24 | |
| 42220 Cerius2 12180216033D 1 1.00000 | |
| 42221 Structure written by MMmdl. | |
| 42222 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 42223 -4.4884 -1.9683 1.4345 N 0 0 0 0 0 0 | |
| 42224 -4.2719 -3.2112 1.0085 C 0 0 0 0 0 0 | |
| 42225 -3.0849 -3.6754 0.6201 N 0 0 0 0 0 0 | |
| 42226 -2.0426 -2.8267 0.6671 C 0 0 0 0 0 0 | |
| 42227 -2.1320 -1.4993 1.0909 C 0 0 0 0 0 0 | |
| 42228 -3.4294 -1.1331 1.4585 C 0 0 0 0 0 0 | |
| 42229 -0.7880 -3.2673 0.2764 C 0 0 0 0 0 0 | |
| 42230 0.3218 -2.4224 0.3083 C 0 0 0 0 0 0 | |
| 42231 0.1555 -1.1168 0.7447 C 0 0 0 0 0 0 | |
| 42232 -1.0596 -0.6484 1.1302 N 0 0 0 0 0 0 | |
| 42233 1.3340 -0.1553 0.7766 C 0 0 0 0 0 0 | |
| 42234 1.7086 0.3391 -0.5684 N 0 0 0 0 0 0 | |
| 42235 3.0060 0.8823 -0.6306 C 0 0 0 0 0 0 | |
| 42236 3.2127 2.2703 -0.5279 C 0 0 0 0 0 0 | |
| 42237 4.5004 2.8130 -0.5663 C 0 0 0 0 0 0 | |
| 42238 5.6128 1.9896 -0.7053 C 0 0 0 0 0 0 | |
| 42239 5.4371 0.6110 -0.8082 C 0 0 0 0 0 0 | |
| 42240 4.1497 0.0620 -0.7709 C 0 0 0 0 0 0 | |
| 42241 -3.6892 0.1402 1.9532 N 0 0 0 0 0 0 | |
| 42242 -5.3293 -4.0646 0.9681 N 0 0 0 0 0 0 | |
| 42243 4.0149 -1.6559 -0.9473 Cl 0 0 0 0 0 0 | |
| 42244 4.7130 4.5169 -0.4336 Cl 0 0 0 0 0 0 | |
| 42245 0.6661 1.0210 -1.3401 C 0 0 0 0 0 0 | |
| 42246 -0.6625 -4.2930 -0.0651 H 0 0 0 0 0 0 | |
| 42247 1.2941 -2.7875 -0.0086 H 0 0 0 0 0 0 | |
| 42248 2.1722 -0.6704 1.2633 H 0 0 0 0 0 0 | |
| 42249 1.0791 0.6989 1.4177 H 0 0 0 0 0 0 | |
| 42250 2.3672 2.9416 -0.3989 H 0 0 0 0 0 0 | |
| 42251 6.6157 2.4089 -0.7355 H 0 0 0 0 0 0 | |
| 42252 6.3083 -0.0304 -0.9226 H 0 0 0 0 0 0 | |
| 42253 -3.0968 0.8974 1.6246 H 0 0 0 0 0 0 | |
| 42254 -4.6554 0.3626 2.1639 H 0 0 0 0 0 0 | |
| 42255 -5.1960 -5.0134 0.6506 H 0 0 0 0 0 0 | |
| 42256 -6.2423 -3.7451 1.2565 H 0 0 0 0 0 0 | |
| 42257 1.0400 1.3232 -2.3252 H 0 0 0 0 0 0 | |
| 42258 0.2936 1.9063 -0.8135 H 0 0 0 0 0 0 | |
| 42259 -0.1809 0.3513 -1.5205 H 0 0 0 0 0 0 | |
| 42260 1 2 2 0 0 0 | |
| 42261 1 6 1 0 0 0 | |
| 42262 2 3 1 0 0 0 | |
| 42263 2 20 1 0 0 0 | |
| 42264 3 4 2 0 0 0 | |
| 42265 4 5 1 0 0 0 | |
| 42266 4 7 1 0 0 0 | |
| 42267 5 6 2 0 0 0 | |
| 42268 5 10 1 0 0 0 | |
| 42269 6 19 1 0 0 0 | |
| 42270 7 8 2 0 0 0 | |
| 42271 7 24 1 0 0 0 | |
| 42272 8 9 1 0 0 0 | |
| 42273 8 25 1 0 0 0 | |
| 42274 9 10 2 0 0 0 | |
| 42275 9 11 1 0 0 0 | |
| 42276 11 12 1 0 0 0 | |
| 42277 11 26 1 0 0 0 | |
| 42278 11 27 1 0 0 0 | |
| 42279 12 13 1 0 0 0 | |
| 42280 12 23 1 0 0 0 | |
| 42281 13 14 2 0 0 0 | |
| 42282 13 18 1 0 0 0 | |
| 42283 14 15 1 0 0 0 | |
| 42284 14 28 1 0 0 0 | |
| 42285 15 16 2 0 0 0 | |
| 42286 15 22 1 0 0 0 | |
| 42287 16 17 1 0 0 0 | |
| 42288 16 29 1 0 0 0 | |
| 42289 17 18 2 0 0 0 | |
| 42290 17 30 1 0 0 0 | |
| 42291 18 21 1 0 0 0 | |
| 42292 19 31 1 0 0 0 | |
| 42293 19 32 1 0 0 0 | |
| 42294 20 33 1 0 0 0 | |
| 42295 20 34 1 0 0 0 | |
| 42296 23 35 1 0 0 0 | |
| 42297 23 36 1 0 0 0 | |
| 42298 23 37 1 0 0 0 | |
| 42299 M END | |
| 42300 > <Name> | |
| 42301 21-24 | |
| 42302 | |
| 42303 > <Family> | |
| 42304 I.1 | |
| 42305 | |
| 42306 > <PC_uM> | |
| 42307 0.150000 | |
| 42308 | |
| 42309 > <TG_uM> | |
| 42310 0.025000 | |
| 42311 | |
| 42312 > <RL_uM> | |
| 42313 0.047000 | |
| 42314 | |
| 42315 > <set> | |
| 42316 0 | |
| 42317 | |
| 42318 $$$$ | |
| 42319 21-25 | |
| 42320 Cerius2 12180216033D 1 1.00000 | |
| 42321 Structure written by MMmdl. | |
| 42322 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 42323 -4.5743 -1.2518 1.0046 N 0 0 0 0 0 0 | |
| 42324 -4.5061 -2.4761 0.4855 C 0 0 0 0 0 0 | |
| 42325 -3.3777 -3.0586 0.0820 N 0 0 0 0 0 0 | |
| 42326 -2.2374 -2.3573 0.2133 C 0 0 0 0 0 0 | |
| 42327 -2.1688 -1.0654 0.7395 C 0 0 0 0 0 0 | |
| 42328 -3.4186 -0.5643 1.1127 C 0 0 0 0 0 0 | |
| 42329 -1.0394 -2.9251 -0.1914 C 0 0 0 0 0 0 | |
| 42330 0.1671 -2.2348 -0.0746 C 0 0 0 0 0 0 | |
| 42331 0.1558 -0.9576 0.4659 C 0 0 0 0 0 0 | |
| 42332 -0.9986 -0.3652 0.8648 N 0 0 0 0 0 0 | |
| 42333 1.4458 -0.1651 0.5802 C 0 0 0 0 0 0 | |
| 42334 1.7789 0.4371 -0.7123 N 0 0 0 0 0 0 | |
| 42335 3.0212 1.0884 -0.8210 C 0 0 0 0 0 0 | |
| 42336 3.0780 2.4994 -0.8726 C 0 0 0 0 0 0 | |
| 42337 4.2967 3.1848 -0.9145 C 0 0 0 0 0 0 | |
| 42338 5.4942 2.4759 -0.9018 C 0 0 0 0 0 0 | |
| 42339 5.4714 1.0840 -0.8540 C 0 0 0 0 0 0 | |
| 42340 4.2510 0.3967 -0.8130 C 0 0 0 0 0 0 | |
| 42341 -3.5280 0.6901 1.7029 N 0 0 0 0 0 0 | |
| 42342 -5.6619 -3.1807 0.3602 N 0 0 0 0 0 0 | |
| 42343 4.3246 -1.3357 -0.8340 Cl 0 0 0 0 0 0 | |
| 42344 1.6226 3.4422 -0.8785 Cl 0 0 0 0 0 0 | |
| 42345 -1.0370 -3.9281 -0.6134 H 0 0 0 0 0 0 | |
| 42346 1.0950 -2.6914 -0.4083 H 0 0 0 0 0 0 | |
| 42347 2.2337 -0.8261 0.9554 H 0 0 0 0 0 0 | |
| 42348 1.3098 0.6266 1.3275 H 0 0 0 0 0 0 | |
| 42349 0.9997 0.9702 -1.1035 H 0 0 0 0 0 0 | |
| 42350 4.3185 4.2718 -0.9535 H 0 0 0 0 0 0 | |
| 42351 6.4441 3.0063 -0.9348 H 0 0 0 0 0 0 | |
| 42352 6.4121 0.5367 -0.8575 H 0 0 0 0 0 0 | |
| 42353 -2.8352 1.3871 1.4447 H 0 0 0 0 0 0 | |
| 42354 -4.4635 1.0185 1.9133 H 0 0 0 0 0 0 | |
| 42355 -5.6418 -4.1124 -0.0277 H 0 0 0 0 0 0 | |
| 42356 -6.5342 -2.7693 0.6579 H 0 0 0 0 0 0 | |
| 42357 1 2 2 0 0 0 | |
| 42358 1 6 1 0 0 0 | |
| 42359 2 3 1 0 0 0 | |
| 42360 2 20 1 0 0 0 | |
| 42361 3 4 2 0 0 0 | |
| 42362 4 5 1 0 0 0 | |
| 42363 4 7 1 0 0 0 | |
| 42364 5 6 2 0 0 0 | |
| 42365 5 10 1 0 0 0 | |
| 42366 6 19 1 0 0 0 | |
| 42367 7 8 2 0 0 0 | |
| 42368 7 23 1 0 0 0 | |
| 42369 8 9 1 0 0 0 | |
| 42370 8 24 1 0 0 0 | |
| 42371 9 10 2 0 0 0 | |
| 42372 9 11 1 0 0 0 | |
| 42373 11 12 1 0 0 0 | |
| 42374 11 25 1 0 0 0 | |
| 42375 11 26 1 0 0 0 | |
| 42376 12 13 1 0 0 0 | |
| 42377 12 27 1 0 0 0 | |
| 42378 13 14 2 0 0 0 | |
| 42379 13 18 1 0 0 0 | |
| 42380 14 15 1 0 0 0 | |
| 42381 14 22 1 0 0 0 | |
| 42382 15 16 2 0 0 0 | |
| 42383 15 28 1 0 0 0 | |
| 42384 16 17 1 0 0 0 | |
| 42385 16 29 1 0 0 0 | |
| 42386 17 18 2 0 0 0 | |
| 42387 17 30 1 0 0 0 | |
| 42388 18 21 1 0 0 0 | |
| 42389 19 31 1 0 0 0 | |
| 42390 19 32 1 0 0 0 | |
| 42391 20 33 1 0 0 0 | |
| 42392 20 34 1 0 0 0 | |
| 42393 M END | |
| 42394 > <Name> | |
| 42395 21-25 | |
| 42396 | |
| 42397 > <Family> | |
| 42398 I.1 | |
| 42399 | |
| 42400 > <PC_uM> | |
| 42401 1.000000 | |
| 42402 | |
| 42403 > <TG_uM> | |
| 42404 0.028000 | |
| 42405 | |
| 42406 > <RL_uM> | |
| 42407 0.082000 | |
| 42408 | |
| 42409 > <set> | |
| 42410 0 | |
| 42411 | |
| 42412 $$$$ | |
| 42413 21-26 | |
| 42414 Cerius2 12180216033D 1 1.00000 | |
| 42415 Structure written by MMmdl. | |
| 42416 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 42417 -4.5229 -1.9135 1.1284 N 0 0 0 0 0 0 | |
| 42418 -4.0734 -3.1536 0.9459 C 0 0 0 0 0 0 | |
| 42419 -2.7880 -3.4720 0.7997 N 0 0 0 0 0 0 | |
| 42420 -1.8928 -2.4690 0.8419 C 0 0 0 0 0 0 | |
| 42421 -2.2297 -1.1259 1.0238 C 0 0 0 0 0 0 | |
| 42422 -3.6063 -0.9242 1.1530 C 0 0 0 0 0 0 | |
| 42423 -0.5440 -2.7546 0.6999 C 0 0 0 0 0 0 | |
| 42424 0.4195 -1.7466 0.7369 C 0 0 0 0 0 0 | |
| 42425 0.0075 -0.4352 0.9210 C 0 0 0 0 0 0 | |
| 42426 -1.3049 -0.1167 1.0618 N 0 0 0 0 0 0 | |
| 42427 1.0275 0.6932 0.9479 C 0 0 0 0 0 0 | |
| 42428 1.5628 0.9648 -0.3951 N 0 0 0 0 0 0 | |
| 42429 2.9354 1.2365 -0.5140 C 0 0 0 0 0 0 | |
| 42430 3.5706 2.3463 0.0903 C 0 0 0 0 0 0 | |
| 42431 4.9465 2.5703 -0.0592 C 0 0 0 0 0 0 | |
| 42432 5.7242 1.7018 -0.8194 C 0 0 0 0 0 0 | |
| 42433 5.1279 0.6076 -1.4368 C 0 0 0 0 0 0 | |
| 42434 3.7544 0.3799 -1.2889 C 0 0 0 0 0 0 | |
| 42435 -4.1132 0.3479 1.3942 N 0 0 0 0 0 0 | |
| 42436 -4.9838 -4.1624 0.9087 N 0 0 0 0 0 0 | |
| 42437 3.0937 -1.0121 -2.0879 Cl 0 0 0 0 0 0 | |
| 42438 2.6965 3.5171 1.0237 Cl 0 0 0 0 0 0 | |
| 42439 0.7025 1.6570 -1.3506 C 0 0 0 0 0 0 | |
| 42440 -0.2262 -3.7850 0.5540 H 0 0 0 0 0 0 | |
| 42441 1.4717 -1.9895 0.6174 H 0 0 0 0 0 0 | |
| 42442 1.8245 0.4044 1.6459 H 0 0 0 0 0 0 | |
| 42443 0.5504 1.5919 1.3565 H 0 0 0 0 0 0 | |
| 42444 5.4194 3.4296 0.4129 H 0 0 0 0 0 0 | |
| 42445 6.7916 1.8807 -0.9335 H 0 0 0 0 0 0 | |
| 42446 5.7385 -0.0673 -2.0330 H 0 0 0 0 0 0 | |
| 42447 -3.5877 1.1361 1.0274 H 0 0 0 0 0 0 | |
| 42448 -5.1217 0.4398 1.4379 H 0 0 0 0 0 0 | |
| 42449 -4.6735 -5.1133 0.7740 H 0 0 0 0 0 0 | |
| 42450 -5.9654 -3.9553 1.0190 H 0 0 0 0 0 0 | |
| 42451 1.1012 1.5862 -2.3689 H 0 0 0 0 0 0 | |
| 42452 0.5975 2.7158 -1.0922 H 0 0 0 0 0 0 | |
| 42453 -0.2979 1.2128 -1.3669 H 0 0 0 0 0 0 | |
| 42454 1 2 2 0 0 0 | |
| 42455 1 6 1 0 0 0 | |
| 42456 2 3 1 0 0 0 | |
| 42457 2 20 1 0 0 0 | |
| 42458 3 4 2 0 0 0 | |
| 42459 4 5 1 0 0 0 | |
| 42460 4 7 1 0 0 0 | |
| 42461 5 6 2 0 0 0 | |
| 42462 5 10 1 0 0 0 | |
| 42463 6 19 1 0 0 0 | |
| 42464 7 8 2 0 0 0 | |
| 42465 7 24 1 0 0 0 | |
| 42466 8 9 1 0 0 0 | |
| 42467 8 25 1 0 0 0 | |
| 42468 9 10 2 0 0 0 | |
| 42469 9 11 1 0 0 0 | |
| 42470 11 12 1 0 0 0 | |
| 42471 11 26 1 0 0 0 | |
| 42472 11 27 1 0 0 0 | |
| 42473 12 13 1 0 0 0 | |
| 42474 12 23 1 0 0 0 | |
| 42475 13 14 2 0 0 0 | |
| 42476 13 18 1 0 0 0 | |
| 42477 14 15 1 0 0 0 | |
| 42478 14 22 1 0 0 0 | |
| 42479 15 16 2 0 0 0 | |
| 42480 15 28 1 0 0 0 | |
| 42481 16 17 1 0 0 0 | |
| 42482 16 29 1 0 0 0 | |
| 42483 17 18 2 0 0 0 | |
| 42484 17 30 1 0 0 0 | |
| 42485 18 21 1 0 0 0 | |
| 42486 19 31 1 0 0 0 | |
| 42487 19 32 1 0 0 0 | |
| 42488 20 33 1 0 0 0 | |
| 42489 20 34 1 0 0 0 | |
| 42490 23 35 1 0 0 0 | |
| 42491 23 36 1 0 0 0 | |
| 42492 23 37 1 0 0 0 | |
| 42493 M END | |
| 42494 > <Name> | |
| 42495 21-26 | |
| 42496 | |
| 42497 > <Family> | |
| 42498 I.1 | |
| 42499 | |
| 42500 > <PC_uM> | |
| 42501 0.170000 | |
| 42502 | |
| 42503 > <TG_uM> | |
| 42504 0.030000 | |
| 42505 | |
| 42506 > <RL_uM> | |
| 42507 0.048000 | |
| 42508 | |
| 42509 > <set> | |
| 42510 1 | |
| 42511 | |
| 42512 $$$$ | |
| 42513 21-27 | |
| 42514 Cerius2 12180216033D 1 1.00000 | |
| 42515 Structure written by MMmdl. | |
| 42516 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 42517 -5.1050 0.2711 0.1933 N 0 0 0 0 0 0 | |
| 42518 -5.1442 -1.0598 0.1697 C 0 0 0 0 0 0 | |
| 42519 -4.0783 -1.8448 0.3209 N 0 0 0 0 0 0 | |
| 42520 -2.8890 -1.2452 0.5080 C 0 0 0 0 0 0 | |
| 42521 -2.7087 0.1388 0.5569 C 0 0 0 0 0 0 | |
| 42522 -3.9024 0.8476 0.3964 C 0 0 0 0 0 0 | |
| 42523 -1.7524 -2.0230 0.6636 C 0 0 0 0 0 0 | |
| 42524 -0.4983 -1.4449 0.8616 C 0 0 0 0 0 0 | |
| 42525 -0.3998 -0.0620 0.9089 C 0 0 0 0 0 0 | |
| 42526 -1.4895 0.7321 0.7519 N 0 0 0 0 0 0 | |
| 42527 0.9537 0.6020 1.0998 C 0 0 0 0 0 0 | |
| 42528 1.7068 0.6143 -0.1496 N 0 0 0 0 0 0 | |
| 42529 2.9940 1.0916 -0.2825 C 0 0 0 0 0 0 | |
| 42530 3.5973 1.0620 -1.5471 C 0 0 0 0 0 0 | |
| 42531 4.9081 1.5103 -1.7435 C 0 0 0 0 0 0 | |
| 42532 5.6482 1.9943 -0.6669 C 0 0 0 0 0 0 | |
| 42533 5.0703 2.0236 0.6042 C 0 0 0 0 0 0 | |
| 42534 3.7554 1.5713 0.7896 C 0 0 0 0 0 0 | |
| 42535 -3.8994 2.2378 0.3683 N 0 0 0 0 0 0 | |
| 42536 -6.3492 -1.6590 -0.0228 N 0 0 0 0 0 0 | |
| 42537 5.9261 2.6037 1.9922 Cl 0 0 0 0 0 0 | |
| 42538 7.2616 2.5352 -0.9680 Cl 0 0 0 0 0 0 | |
| 42539 -1.8359 -3.1075 0.6285 H 0 0 0 0 0 0 | |
| 42540 0.3826 -2.0715 0.9727 H 0 0 0 0 0 0 | |
| 42541 1.5011 0.0600 1.8804 H 0 0 0 0 0 0 | |
| 42542 0.7967 1.6288 1.4510 H 0 0 0 0 0 0 | |
| 42543 1.1830 0.3843 -0.9930 H 0 0 0 0 0 0 | |
| 42544 3.0446 0.6836 -2.4067 H 0 0 0 0 0 0 | |
| 42545 5.3385 1.4738 -2.7418 H 0 0 0 0 0 0 | |
| 42546 3.3343 1.6040 1.7913 H 0 0 0 0 0 0 | |
| 42547 -3.1762 2.7131 0.9008 H 0 0 0 0 0 0 | |
| 42548 -4.7997 2.6972 0.2920 H 0 0 0 0 0 0 | |
| 42549 -6.4105 -2.6662 -0.0448 H 0 0 0 0 0 0 | |
| 42550 -7.1770 -1.0935 -0.1399 H 0 0 0 0 0 0 | |
| 42551 1 2 2 0 0 0 | |
| 42552 1 6 1 0 0 0 | |
| 42553 2 3 1 0 0 0 | |
| 42554 2 20 1 0 0 0 | |
| 42555 3 4 2 0 0 0 | |
| 42556 4 5 1 0 0 0 | |
| 42557 4 7 1 0 0 0 | |
| 42558 5 6 2 0 0 0 | |
| 42559 5 10 1 0 0 0 | |
| 42560 6 19 1 0 0 0 | |
| 42561 7 8 2 0 0 0 | |
| 42562 7 23 1 0 0 0 | |
| 42563 8 9 1 0 0 0 | |
| 42564 8 24 1 0 0 0 | |
| 42565 9 10 2 0 0 0 | |
| 42566 9 11 1 0 0 0 | |
| 42567 11 12 1 0 0 0 | |
| 42568 11 25 1 0 0 0 | |
| 42569 11 26 1 0 0 0 | |
| 42570 12 13 1 0 0 0 | |
| 42571 12 27 1 0 0 0 | |
| 42572 13 14 2 0 0 0 | |
| 42573 13 18 1 0 0 0 | |
| 42574 14 15 1 0 0 0 | |
| 42575 14 28 1 0 0 0 | |
| 42576 15 16 2 0 0 0 | |
| 42577 15 29 1 0 0 0 | |
| 42578 16 17 1 0 0 0 | |
| 42579 16 22 1 0 0 0 | |
| 42580 17 18 2 0 0 0 | |
| 42581 17 21 1 0 0 0 | |
| 42582 18 30 1 0 0 0 | |
| 42583 19 31 1 0 0 0 | |
| 42584 19 32 1 0 0 0 | |
| 42585 20 33 1 0 0 0 | |
| 42586 20 34 1 0 0 0 | |
| 42587 M END | |
| 42588 > <Name> | |
| 42589 21-27 | |
| 42590 | |
| 42591 > <Family> | |
| 42592 I.1 | |
| 42593 | |
| 42594 > <PC_uM> | |
| 42595 0.410000 | |
| 42596 | |
| 42597 > <TG_uM> | |
| 42598 0.057000 | |
| 42599 | |
| 42600 > <RL_uM> | |
| 42601 0.054000 | |
| 42602 | |
| 42603 > <set> | |
| 42604 0 | |
| 42605 | |
| 42606 $$$$ | |
| 42607 21-28 | |
| 42608 Cerius2 12180216033D 1 1.00000 | |
| 42609 Structure written by MMmdl. | |
| 42610 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 42611 -4.5803 0.7380 1.2768 N 0 0 0 0 0 0 | |
| 42612 -5.1102 -0.4535 1.0067 C 0 0 0 0 0 0 | |
| 42613 -4.4569 -1.4464 0.4044 N 0 0 0 0 0 0 | |
| 42614 -3.1798 -1.2208 0.0479 C 0 0 0 0 0 0 | |
| 42615 -2.5040 -0.0203 0.2741 C 0 0 0 0 0 0 | |
| 42616 -3.2936 0.9337 0.9218 C 0 0 0 0 0 0 | |
| 42617 -2.4633 -2.2233 -0.5869 C 0 0 0 0 0 0 | |
| 42618 -1.1358 -2.0360 -0.9743 C 0 0 0 0 0 0 | |
| 42619 -0.5286 -0.8170 -0.7105 C 0 0 0 0 0 0 | |
| 42620 -1.2022 0.1895 -0.0943 N 0 0 0 0 0 0 | |
| 42621 0.9215 -0.5739 -1.1186 C 0 0 0 0 0 0 | |
| 42622 1.8291 -0.3700 0.0325 N 0 0 0 0 0 0 | |
| 42623 2.8290 0.5930 0.0102 C 0 0 0 0 0 0 | |
| 42624 3.3612 1.0869 -1.1919 C 0 0 0 0 0 0 | |
| 42625 4.3717 2.0585 -1.2139 C 0 0 0 0 0 0 | |
| 42626 4.8825 2.5661 -0.0230 C 0 0 0 0 0 0 | |
| 42627 4.3788 2.0950 1.1887 C 0 0 0 0 0 0 | |
| 42628 3.3681 1.1210 1.1973 C 0 0 0 0 0 0 | |
| 42629 -2.7942 2.2055 1.1794 N 0 0 0 0 0 0 | |
| 42630 -6.4027 -0.6730 1.3662 N 0 0 0 0 0 0 | |
| 42631 4.9553 2.6738 2.7145 Cl 0 0 0 0 0 0 | |
| 42632 6.1267 3.7613 -0.1141 Cl 0 0 0 0 0 0 | |
| 42633 1.7091 -1.2741 1.1779 C 0 0 0 0 0 0 | |
| 42634 -2.9433 -3.1790 -0.7890 H 0 0 0 0 0 0 | |
| 42635 -0.5963 -2.8393 -1.4689 H 0 0 0 0 0 0 | |
| 42636 0.8918 0.3104 -1.7667 H 0 0 0 0 0 0 | |
| 42637 1.2978 -1.4068 -1.7245 H 0 0 0 0 0 0 | |
| 42638 3.0215 0.7065 -2.1537 H 0 0 0 0 0 0 | |
| 42639 4.7537 2.4041 -2.1723 H 0 0 0 0 0 0 | |
| 42640 2.9866 0.7910 2.1614 H 0 0 0 0 0 0 | |
| 42641 -1.7921 2.2908 1.3237 H 0 0 0 0 0 0 | |
| 42642 -3.3958 2.8417 1.6898 H 0 0 0 0 0 0 | |
| 42643 -6.8318 -1.5660 1.1737 H 0 0 0 0 0 0 | |
| 42644 -6.9272 0.0589 1.8225 H 0 0 0 0 0 0 | |
| 42645 1.1482 -0.7950 1.9873 H 0 0 0 0 0 0 | |
| 42646 2.6939 -1.5755 1.5534 H 0 0 0 0 0 0 | |
| 42647 1.1926 -2.2007 0.9064 H 0 0 0 0 0 0 | |
| 42648 1 2 2 0 0 0 | |
| 42649 1 6 1 0 0 0 | |
| 42650 2 3 1 0 0 0 | |
| 42651 2 20 1 0 0 0 | |
| 42652 3 4 2 0 0 0 | |
| 42653 4 5 1 0 0 0 | |
| 42654 4 7 1 0 0 0 | |
| 42655 5 6 2 0 0 0 | |
| 42656 5 10 1 0 0 0 | |
| 42657 6 19 1 0 0 0 | |
| 42658 7 8 2 0 0 0 | |
| 42659 7 24 1 0 0 0 | |
| 42660 8 9 1 0 0 0 | |
| 42661 8 25 1 0 0 0 | |
| 42662 9 10 2 0 0 0 | |
| 42663 9 11 1 0 0 0 | |
| 42664 11 12 1 0 0 0 | |
| 42665 11 26 1 0 0 0 | |
| 42666 11 27 1 0 0 0 | |
| 42667 12 13 1 0 0 0 | |
| 42668 12 23 1 0 0 0 | |
| 42669 13 14 2 0 0 0 | |
| 42670 13 18 1 0 0 0 | |
| 42671 14 15 1 0 0 0 | |
| 42672 14 28 1 0 0 0 | |
| 42673 15 16 2 0 0 0 | |
| 42674 15 29 1 0 0 0 | |
| 42675 16 17 1 0 0 0 | |
| 42676 16 22 1 0 0 0 | |
| 42677 17 18 2 0 0 0 | |
| 42678 17 21 1 0 0 0 | |
| 42679 18 30 1 0 0 0 | |
| 42680 19 31 1 0 0 0 | |
| 42681 19 32 1 0 0 0 | |
| 42682 20 33 1 0 0 0 | |
| 42683 20 34 1 0 0 0 | |
| 42684 23 35 1 0 0 0 | |
| 42685 23 36 1 0 0 0 | |
| 42686 23 37 1 0 0 0 | |
| 42687 M END | |
| 42688 > <Name> | |
| 42689 21-28 | |
| 42690 | |
| 42691 > <Family> | |
| 42692 I.1 | |
| 42693 | |
| 42694 > <PC_uM> | |
| 42695 0.038000 | |
| 42696 | |
| 42697 > <TG_uM> | |
| 42698 0.027000 | |
| 42699 | |
| 42700 > <RL_uM> | |
| 42701 0.017000 | |
| 42702 | |
| 42703 > <set> | |
| 42704 0 | |
| 42705 | |
| 42706 $$$$ | |
| 42707 21-29 | |
| 42708 Cerius2 12180216033D 1 1.00000 | |
| 42709 Structure written by MMmdl. | |
| 42710 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 42711 -5.0740 -1.4584 1.1659 N 0 0 0 0 0 0 | |
| 42712 -5.3440 -2.7619 1.1320 C 0 0 0 0 0 0 | |
| 42713 -4.4239 -3.7154 0.9927 N 0 0 0 0 0 0 | |
| 42714 -3.1416 -3.3268 0.8734 C 0 0 0 0 0 0 | |
| 42715 -2.7229 -1.9945 0.8914 C 0 0 0 0 0 0 | |
| 42716 -3.7791 -1.0956 1.0608 C 0 0 0 0 0 0 | |
| 42717 -2.1505 -4.2844 0.7227 C 0 0 0 0 0 0 | |
| 42718 -0.8074 -3.9289 0.5930 C 0 0 0 0 0 0 | |
| 42719 -0.4688 -2.5845 0.6115 C 0 0 0 0 0 0 | |
| 42720 -1.4133 -1.6167 0.7662 N 0 0 0 0 0 0 | |
| 42721 0.9934 -2.1727 0.4818 C 0 0 0 0 0 0 | |
| 42722 1.1140 -0.7282 0.3127 N 0 0 0 0 0 0 | |
| 42723 2.2923 -0.0269 0.1818 C 0 0 0 0 0 0 | |
| 42724 2.2288 1.3674 0.0209 C 0 0 0 0 0 0 | |
| 42725 3.3831 2.1425 -0.1214 C 0 0 0 0 0 0 | |
| 42726 4.6296 1.5002 -0.1150 C 0 0 0 0 0 0 | |
| 42727 4.7285 0.1118 0.0594 C 0 0 0 0 0 0 | |
| 42728 3.5542 -0.6385 0.1946 C 0 0 0 0 0 0 | |
| 42729 -3.5454 0.2756 1.0613 N 0 0 0 0 0 0 | |
| 42730 -6.6431 -3.1467 1.2453 N 0 0 0 0 0 0 | |
| 42731 5.9995 -0.4042 0.0811 O 0 0 0 0 0 0 | |
| 42732 6.1312 -1.8088 0.2892 C 0 0 0 0 0 0 | |
| 42733 5.7799 2.2544 -0.2075 O 0 0 0 0 0 0 | |
| 42734 6.1558 2.4036 -1.5814 C 0 0 0 0 0 0 | |
| 42735 3.4043 3.5061 -0.2646 O 0 0 0 0 0 0 | |
| 42736 2.1452 4.1727 -0.3335 C 0 0 0 0 0 0 | |
| 42737 -2.4227 -5.3380 0.7043 H 0 0 0 0 0 0 | |
| 42738 -0.0478 -4.6977 0.4781 H 0 0 0 0 0 0 | |
| 42739 1.4252 -2.6816 -0.3876 H 0 0 0 0 0 0 | |
| 42740 1.5206 -2.4912 1.3884 H 0 0 0 0 0 0 | |
| 42741 0.2218 -0.2315 0.3417 H 0 0 0 0 0 0 | |
| 42742 1.2457 1.8318 0.0158 H 0 0 0 0 0 0 | |
| 42743 3.6094 -1.7150 0.3188 H 0 0 0 0 0 0 | |
| 42744 -2.6481 0.5903 1.4190 H 0 0 0 0 0 0 | |
| 42745 -4.3460 0.8746 1.2286 H 0 0 0 0 0 0 | |
| 42746 -6.8807 -4.1272 1.2164 H 0 0 0 0 0 0 | |
| 42747 -7.3644 -2.4493 1.3540 H 0 0 0 0 0 0 | |
| 42748 7.1997 -2.0435 0.3001 H 0 0 0 0 0 0 | |
| 42749 5.6740 -2.3720 -0.5308 H 0 0 0 0 0 0 | |
| 42750 5.7144 -2.1049 1.2575 H 0 0 0 0 0 0 | |
| 42751 7.0639 3.0129 -1.6124 H 0 0 0 0 0 0 | |
| 42752 5.3793 2.9233 -2.1528 H 0 0 0 0 0 0 | |
| 42753 6.3808 1.4339 -2.0380 H 0 0 0 0 0 0 | |
| 42754 2.3418 5.2401 -0.4725 H 0 0 0 0 0 0 | |
| 42755 1.5869 4.0549 0.6008 H 0 0 0 0 0 0 | |
| 42756 1.5619 3.8265 -1.1932 H 0 0 0 0 0 0 | |
| 42757 1 2 2 0 0 0 | |
| 42758 1 6 1 0 0 0 | |
| 42759 2 3 1 0 0 0 | |
| 42760 2 20 1 0 0 0 | |
| 42761 3 4 2 0 0 0 | |
| 42762 4 5 1 0 0 0 | |
| 42763 4 7 1 0 0 0 | |
| 42764 5 6 2 0 0 0 | |
| 42765 5 10 1 0 0 0 | |
| 42766 6 19 1 0 0 0 | |
| 42767 7 8 2 0 0 0 | |
| 42768 7 27 1 0 0 0 | |
| 42769 8 9 1 0 0 0 | |
| 42770 8 28 1 0 0 0 | |
| 42771 9 10 2 0 0 0 | |
| 42772 9 11 1 0 0 0 | |
| 42773 11 12 1 0 0 0 | |
| 42774 11 29 1 0 0 0 | |
| 42775 11 30 1 0 0 0 | |
| 42776 12 13 1 0 0 0 | |
| 42777 12 31 1 0 0 0 | |
| 42778 13 14 2 0 0 0 | |
| 42779 13 18 1 0 0 0 | |
| 42780 14 15 1 0 0 0 | |
| 42781 14 32 1 0 0 0 | |
| 42782 15 16 2 0 0 0 | |
| 42783 15 25 1 0 0 0 | |
| 42784 16 17 1 0 0 0 | |
| 42785 16 23 1 0 0 0 | |
| 42786 17 18 2 0 0 0 | |
| 42787 17 21 1 0 0 0 | |
| 42788 18 33 1 0 0 0 | |
| 42789 19 34 1 0 0 0 | |
| 42790 19 35 1 0 0 0 | |
| 42791 20 36 1 0 0 0 | |
| 42792 20 37 1 0 0 0 | |
| 42793 21 22 1 0 0 0 | |
| 42794 22 38 1 0 0 0 | |
| 42795 22 39 1 0 0 0 | |
| 42796 22 40 1 0 0 0 | |
| 42797 23 24 1 0 0 0 | |
| 42798 24 41 1 0 0 0 | |
| 42799 24 42 1 0 0 0 | |
| 42800 24 43 1 0 0 0 | |
| 42801 25 26 1 0 0 0 | |
| 42802 26 44 1 0 0 0 | |
| 42803 26 45 1 0 0 0 | |
| 42804 26 46 1 0 0 0 | |
| 42805 M END | |
| 42806 > <Name> | |
| 42807 21-29 | |
| 42808 | |
| 42809 > <Family> | |
| 42810 I.1 | |
| 42811 | |
| 42812 > <PC_uM> | |
| 42813 2.000000 | |
| 42814 | |
| 42815 > <TG_uM> | |
| 42816 0.040000 | |
| 42817 | |
| 42818 > <RL_uM> | |
| 42819 0.200000 | |
| 42820 | |
| 42821 > <set> | |
| 42822 0 | |
| 42823 | |
| 42824 $$$$ | |
| 42825 21-30 | |
| 42826 Cerius2 12180216033D 1 1.00000 | |
| 42827 Structure written by MMmdl. | |
| 42828 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 42829 -5.1003 0.2781 0.4789 N 0 0 0 0 0 0 | |
| 42830 -5.1425 -1.0513 0.4143 C 0 0 0 0 0 0 | |
| 42831 -4.0769 -1.8428 0.5301 N 0 0 0 0 0 0 | |
| 42832 -2.8851 -1.2517 0.7287 C 0 0 0 0 0 0 | |
| 42833 -2.7009 0.1301 0.8148 C 0 0 0 0 0 0 | |
| 42834 -3.8910 0.8467 0.6636 C 0 0 0 0 0 0 | |
| 42835 -1.7498 -2.0360 0.8593 C 0 0 0 0 0 0 | |
| 42836 -0.4936 -1.4663 1.0689 C 0 0 0 0 0 0 | |
| 42837 -0.3914 -0.0854 1.1518 C 0 0 0 0 0 0 | |
| 42838 -1.4791 0.7152 1.0171 N 0 0 0 0 0 0 | |
| 42839 0.9646 0.5703 1.3527 C 0 0 0 0 0 0 | |
| 42840 1.7056 0.6228 0.0965 N 0 0 0 0 0 0 | |
| 42841 2.9921 1.1028 -0.0345 C 0 0 0 0 0 0 | |
| 42842 3.5842 1.1141 -1.3032 C 0 0 0 0 0 0 | |
| 42843 4.8958 1.5691 -1.4978 C 0 0 0 0 0 0 | |
| 42844 5.6554 2.0216 -0.4142 C 0 0 0 0 0 0 | |
| 42845 5.0773 2.0055 0.8601 C 0 0 0 0 0 0 | |
| 42846 3.7634 1.5474 1.0428 C 0 0 0 0 0 0 | |
| 42847 -3.8980 2.2331 0.7720 N 0 0 0 0 0 0 | |
| 42848 -6.3516 -1.6418 0.2203 N 0 0 0 0 0 0 | |
| 42849 5.9323 2.5390 2.2709 Cl 0 0 0 0 0 0 | |
| 42850 7.2807 2.5881 -0.6448 Cl 0 0 0 0 0 0 | |
| 42851 5.5137 1.5393 -3.1165 Cl 0 0 0 0 0 0 | |
| 42852 -1.8359 -3.1191 0.7953 H 0 0 0 0 0 0 | |
| 42853 0.3862 -2.0978 1.1604 H 0 0 0 0 0 0 | |
| 42854 1.5192 0.0024 2.1093 H 0 0 0 0 0 0 | |
| 42855 0.8128 1.5853 1.7387 H 0 0 0 0 0 0 | |
| 42856 1.1724 0.4155 -0.7471 H 0 0 0 0 0 0 | |
| 42857 3.0138 0.7615 -2.1614 H 0 0 0 0 0 0 | |
| 42858 3.3516 1.5485 2.0493 H 0 0 0 0 0 0 | |
| 42859 -3.0531 2.7252 0.4953 H 0 0 0 0 0 0 | |
| 42860 -4.7826 2.7016 0.6123 H 0 0 0 0 0 0 | |
| 42861 -6.4165 -2.6479 0.1727 H 0 0 0 0 0 0 | |
| 42862 -7.1796 -1.0712 0.1337 H 0 0 0 0 0 0 | |
| 42863 1 2 2 0 0 0 | |
| 42864 1 6 1 0 0 0 | |
| 42865 2 3 1 0 0 0 | |
| 42866 2 20 1 0 0 0 | |
| 42867 3 4 2 0 0 0 | |
| 42868 4 5 1 0 0 0 | |
| 42869 4 7 1 0 0 0 | |
| 42870 5 6 2 0 0 0 | |
| 42871 5 10 1 0 0 0 | |
| 42872 6 19 1 0 0 0 | |
| 42873 7 8 2 0 0 0 | |
| 42874 7 24 1 0 0 0 | |
| 42875 8 9 1 0 0 0 | |
| 42876 8 25 1 0 0 0 | |
| 42877 9 10 2 0 0 0 | |
| 42878 9 11 1 0 0 0 | |
| 42879 11 12 1 0 0 0 | |
| 42880 11 26 1 0 0 0 | |
| 42881 11 27 1 0 0 0 | |
| 42882 12 13 1 0 0 0 | |
| 42883 12 28 1 0 0 0 | |
| 42884 13 14 2 0 0 0 | |
| 42885 13 18 1 0 0 0 | |
| 42886 14 15 1 0 0 0 | |
| 42887 14 29 1 0 0 0 | |
| 42888 15 16 2 0 0 0 | |
| 42889 15 23 1 0 0 0 | |
| 42890 16 17 1 0 0 0 | |
| 42891 16 22 1 0 0 0 | |
| 42892 17 18 2 0 0 0 | |
| 42893 17 21 1 0 0 0 | |
| 42894 18 30 1 0 0 0 | |
| 42895 19 31 1 0 0 0 | |
| 42896 19 32 1 0 0 0 | |
| 42897 20 33 1 0 0 0 | |
| 42898 20 34 1 0 0 0 | |
| 42899 M END | |
| 42900 > <Name> | |
| 42901 21-30 | |
| 42902 | |
| 42903 > <Family> | |
| 42904 I.1 | |
| 42905 | |
| 42906 > <PC_uM> | |
| 42907 0.660000 | |
| 42908 | |
| 42909 > <TG_uM> | |
| 42910 0.087000 | |
| 42911 | |
| 42912 > <RL_uM> | |
| 42913 0.044000 | |
| 42914 | |
| 42915 > <set> | |
| 42916 0 | |
| 42917 | |
| 42918 $$$$ | |
| 42919 21-31 | |
| 42920 Cerius2 12180216033D 1 1.00000 | |
| 42921 Structure written by MMmdl. | |
| 42922 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 42923 -4.5903 -2.4101 1.1844 N 0 0 0 0 0 0 | |
| 42924 -4.1940 -3.4088 0.3976 C 0 0 0 0 0 0 | |
| 42925 -2.9546 -3.5479 -0.0717 N 0 0 0 0 0 0 | |
| 42926 -2.0503 -2.6162 0.2812 C 0 0 0 0 0 0 | |
| 42927 -2.3327 -1.5232 1.1014 C 0 0 0 0 0 0 | |
| 42928 -3.6614 -1.4960 1.5323 C 0 0 0 0 0 0 | |
| 42929 -0.7470 -2.7220 -0.1779 C 0 0 0 0 0 0 | |
| 42930 0.2265 -1.7842 0.1703 C 0 0 0 0 0 0 | |
| 42931 -0.1276 -0.7258 0.9928 C 0 0 0 0 0 0 | |
| 42932 -1.3972 -0.5879 1.4563 N 0 0 0 0 0 0 | |
| 42933 0.8950 0.3215 1.4096 C 0 0 0 0 0 0 | |
| 42934 1.3178 1.1783 0.2794 N 0 0 0 0 0 0 | |
| 42935 2.5596 1.0970 -0.3364 C 0 0 0 0 0 0 | |
| 42936 2.9560 2.0148 -1.3263 C 0 0 0 0 0 0 | |
| 42937 4.2127 1.9584 -1.9552 C 0 0 0 0 0 0 | |
| 42938 5.1321 0.9664 -1.6139 C 0 0 0 0 0 0 | |
| 42939 4.7644 0.0361 -0.6412 C 0 0 0 0 0 0 | |
| 42940 3.5032 0.1061 -0.0209 C 0 0 0 0 0 0 | |
| 42941 -4.1255 -0.4479 2.3198 N 0 0 0 0 0 0 | |
| 42942 -5.1110 -4.3506 0.0515 N 0 0 0 0 0 0 | |
| 42943 5.8204 -1.2466 -0.1428 Cl 0 0 0 0 0 0 | |
| 42944 6.6881 0.8905 -2.3783 Cl 0 0 0 0 0 0 | |
| 42945 4.5554 3.1648 -3.1526 Cl 0 0 0 0 0 0 | |
| 42946 0.3343 2.1847 -0.1415 C 0 0 0 0 0 0 | |
| 42947 -0.4731 -3.5549 -0.8223 H 0 0 0 0 0 0 | |
| 42948 1.2399 -1.8925 -0.2035 H 0 0 0 0 0 0 | |
| 42949 1.7259 -0.1651 1.9288 H 0 0 0 0 0 0 | |
| 42950 0.4384 0.9633 2.1758 H 0 0 0 0 0 0 | |
| 42951 2.2865 2.8159 -1.6328 H 0 0 0 0 0 0 | |
| 42952 3.2839 -0.6580 0.7197 H 0 0 0 0 0 0 | |
| 42953 -3.4554 0.0003 2.9382 H 0 0 0 0 0 0 | |
| 42954 -5.0857 -0.5071 2.6396 H 0 0 0 0 0 0 | |
| 42955 -4.8367 -5.1263 -0.5326 H 0 0 0 0 0 0 | |
| 42956 -6.0558 -4.2824 0.3994 H 0 0 0 0 0 0 | |
| 42957 0.0896 2.0710 -1.2033 H 0 0 0 0 0 0 | |
| 42958 0.7130 3.1955 0.0433 H 0 0 0 0 0 0 | |
| 42959 -0.6060 2.0923 0.4136 H 0 0 0 0 0 0 | |
| 42960 1 2 2 0 0 0 | |
| 42961 1 6 1 0 0 0 | |
| 42962 2 3 1 0 0 0 | |
| 42963 2 20 1 0 0 0 | |
| 42964 3 4 2 0 0 0 | |
| 42965 4 5 1 0 0 0 | |
| 42966 4 7 1 0 0 0 | |
| 42967 5 6 2 0 0 0 | |
| 42968 5 10 1 0 0 0 | |
| 42969 6 19 1 0 0 0 | |
| 42970 7 8 2 0 0 0 | |
| 42971 7 25 1 0 0 0 | |
| 42972 8 9 1 0 0 0 | |
| 42973 8 26 1 0 0 0 | |
| 42974 9 10 2 0 0 0 | |
| 42975 9 11 1 0 0 0 | |
| 42976 11 12 1 0 0 0 | |
| 42977 11 27 1 0 0 0 | |
| 42978 11 28 1 0 0 0 | |
| 42979 12 13 1 0 0 0 | |
| 42980 12 24 1 0 0 0 | |
| 42981 13 14 2 0 0 0 | |
| 42982 13 18 1 0 0 0 | |
| 42983 14 15 1 0 0 0 | |
| 42984 14 29 1 0 0 0 | |
| 42985 15 16 2 0 0 0 | |
| 42986 15 23 1 0 0 0 | |
| 42987 16 17 1 0 0 0 | |
| 42988 16 22 1 0 0 0 | |
| 42989 17 18 2 0 0 0 | |
| 42990 17 21 1 0 0 0 | |
| 42991 18 30 1 0 0 0 | |
| 42992 19 31 1 0 0 0 | |
| 42993 19 32 1 0 0 0 | |
| 42994 20 33 1 0 0 0 | |
| 42995 20 34 1 0 0 0 | |
| 42996 24 35 1 0 0 0 | |
| 42997 24 36 1 0 0 0 | |
| 42998 24 37 1 0 0 0 | |
| 42999 M END | |
| 43000 > <Name> | |
| 43001 21-31 | |
| 43002 | |
| 43003 > <Family> | |
| 43004 I.1 | |
| 43005 | |
| 43006 > <PC_uM> | |
| 43007 0.250000 | |
| 43008 | |
| 43009 > <TG_uM> | |
| 43010 0.038000 | |
| 43011 | |
| 43012 > <RL_uM> | |
| 43013 0.087000 | |
| 43014 | |
| 43015 > <set> | |
| 43016 0 | |
| 43017 | |
| 43018 $$$$ | |
| 43019 21-32 | |
| 43020 Cerius2 12180216033D 1 1.00000 | |
| 43021 Structure written by MMmdl. | |
| 43022 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 43023 -4.8639 -1.2237 0.9173 N 0 0 0 0 0 0 | |
| 43024 -4.7863 -2.4680 0.4496 C 0 0 0 0 0 0 | |
| 43025 -3.6501 -3.0675 0.0956 N 0 0 0 0 0 0 | |
| 43026 -2.5123 -2.3609 0.2197 C 0 0 0 0 0 0 | |
| 43027 -2.4526 -1.0506 0.6997 C 0 0 0 0 0 0 | |
| 43028 -3.7070 -0.5423 1.0473 C 0 0 0 0 0 0 | |
| 43029 -1.3074 -2.9411 -0.1454 C 0 0 0 0 0 0 | |
| 43030 -0.1028 -2.2458 -0.0340 C 0 0 0 0 0 0 | |
| 43031 -0.1231 -0.9516 0.4635 C 0 0 0 0 0 0 | |
| 43032 -1.2841 -0.3475 0.8237 N 0 0 0 0 0 0 | |
| 43033 1.1645 -0.1546 0.5752 C 0 0 0 0 0 0 | |
| 43034 1.4976 0.4441 -0.7195 N 0 0 0 0 0 0 | |
| 43035 2.7402 1.0921 -0.8338 C 0 0 0 0 0 0 | |
| 43036 2.7997 2.5030 -0.8904 C 0 0 0 0 0 0 | |
| 43037 4.0173 3.1869 -0.9357 C 0 0 0 0 0 0 | |
| 43038 5.2061 2.4673 -0.9218 C 0 0 0 0 0 0 | |
| 43039 5.1901 1.0774 -0.8712 C 0 0 0 0 0 0 | |
| 43040 3.9681 0.3969 -0.8267 C 0 0 0 0 0 0 | |
| 43041 -3.8375 0.7669 1.4972 N 0 0 0 0 0 0 | |
| 43042 -5.9413 -3.1736 0.3219 N 0 0 0 0 0 0 | |
| 43043 6.7108 3.3029 -0.9737 Cl 0 0 0 0 0 0 | |
| 43044 4.0347 -1.3367 -0.8434 Cl 0 0 0 0 0 0 | |
| 43045 1.3452 3.4478 -0.8960 Cl 0 0 0 0 0 0 | |
| 43046 -1.2975 -3.9586 -0.5315 H 0 0 0 0 0 0 | |
| 43047 0.8302 -2.7133 -0.3372 H 0 0 0 0 0 0 | |
| 43048 1.9553 -0.8096 0.9550 H 0 0 0 0 0 0 | |
| 43049 1.0249 0.6400 1.3186 H 0 0 0 0 0 0 | |
| 43050 0.7168 0.9761 -1.1100 H 0 0 0 0 0 0 | |
| 43051 4.0350 4.2725 -0.9771 H 0 0 0 0 0 0 | |
| 43052 6.1248 0.5223 -0.8747 H 0 0 0 0 0 0 | |
| 43053 -3.0468 1.1705 1.9913 H 0 0 0 0 0 0 | |
| 43054 -4.7645 1.0676 1.7749 H 0 0 0 0 0 0 | |
| 43055 -5.9162 -4.1180 -0.0334 H 0 0 0 0 0 0 | |
| 43056 -6.8199 -2.7461 0.5748 H 0 0 0 0 0 0 | |
| 43057 1 2 2 0 0 0 | |
| 43058 1 6 1 0 0 0 | |
| 43059 2 3 1 0 0 0 | |
| 43060 2 20 1 0 0 0 | |
| 43061 3 4 2 0 0 0 | |
| 43062 4 5 1 0 0 0 | |
| 43063 4 7 1 0 0 0 | |
| 43064 5 6 2 0 0 0 | |
| 43065 5 10 1 0 0 0 | |
| 43066 6 19 1 0 0 0 | |
| 43067 7 8 2 0 0 0 | |
| 43068 7 24 1 0 0 0 | |
| 43069 8 9 1 0 0 0 | |
| 43070 8 25 1 0 0 0 | |
| 43071 9 10 2 0 0 0 | |
| 43072 9 11 1 0 0 0 | |
| 43073 11 12 1 0 0 0 | |
| 43074 11 26 1 0 0 0 | |
| 43075 11 27 1 0 0 0 | |
| 43076 12 13 1 0 0 0 | |
| 43077 12 28 1 0 0 0 | |
| 43078 13 14 2 0 0 0 | |
| 43079 13 18 1 0 0 0 | |
| 43080 14 15 1 0 0 0 | |
| 43081 14 23 1 0 0 0 | |
| 43082 15 16 2 0 0 0 | |
| 43083 15 29 1 0 0 0 | |
| 43084 16 17 1 0 0 0 | |
| 43085 16 21 1 0 0 0 | |
| 43086 17 18 2 0 0 0 | |
| 43087 17 30 1 0 0 0 | |
| 43088 18 22 1 0 0 0 | |
| 43089 19 31 1 0 0 0 | |
| 43090 19 32 1 0 0 0 | |
| 43091 20 33 1 0 0 0 | |
| 43092 20 34 1 0 0 0 | |
| 43093 M END | |
| 43094 > <Name> | |
| 43095 21-32 | |
| 43096 | |
| 43097 > <Family> | |
| 43098 I.1 | |
| 43099 | |
| 43100 > <PC_uM> | |
| 43101 2.000000 | |
| 43102 | |
| 43103 > <TG_uM> | |
| 43104 0.046000 | |
| 43105 | |
| 43106 > <RL_uM> | |
| 43107 0.570000 | |
| 43108 | |
| 43109 > <set> | |
| 43110 0 | |
| 43111 | |
| 43112 $$$$ | |
| 43113 21-33 | |
| 43114 Cerius2 12180216033D 1 1.00000 | |
| 43115 Structure written by MMmdl. | |
| 43116 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 43117 -4.7738 -1.9259 1.0483 N 0 0 0 0 0 0 | |
| 43118 -4.3128 -3.1666 0.9022 C 0 0 0 0 0 0 | |
| 43119 -3.0225 -3.4795 0.7904 N 0 0 0 0 0 0 | |
| 43120 -2.1347 -2.4697 0.8269 C 0 0 0 0 0 0 | |
| 43121 -2.4837 -1.1260 0.9783 C 0 0 0 0 0 0 | |
| 43122 -3.8624 -0.9327 1.0964 C 0 0 0 0 0 0 | |
| 43123 -0.7819 -2.7477 0.7096 C 0 0 0 0 0 0 | |
| 43124 0.1738 -1.7320 0.7425 C 0 0 0 0 0 0 | |
| 43125 -0.2501 -0.4208 0.8993 C 0 0 0 0 0 0 | |
| 43126 -1.5665 -0.1100 1.0167 N 0 0 0 0 0 0 | |
| 43127 0.7605 0.7162 0.9227 C 0 0 0 0 0 0 | |
| 43128 1.3009 0.9821 -0.4197 N 0 0 0 0 0 0 | |
| 43129 2.6721 1.2563 -0.5373 C 0 0 0 0 0 0 | |
| 43130 3.3021 2.3740 0.0582 C 0 0 0 0 0 0 | |
| 43131 4.6753 2.6034 -0.0899 C 0 0 0 0 0 0 | |
| 43132 5.4477 1.7260 -0.8417 C 0 0 0 0 0 0 | |
| 43133 4.8662 0.6224 -1.4519 C 0 0 0 0 0 0 | |
| 43134 3.4949 0.3941 -1.3024 C 0 0 0 0 0 0 | |
| 43135 -4.3879 0.3502 1.2040 N 0 0 0 0 0 0 | |
| 43136 -5.2163 -4.1817 0.8630 N 0 0 0 0 0 0 | |
| 43137 7.1358 2.0126 -1.0223 Cl 0 0 0 0 0 0 | |
| 43138 2.8376 -1.0087 -2.0861 Cl 0 0 0 0 0 0 | |
| 43139 2.4199 3.5479 0.9806 Cl 0 0 0 0 0 0 | |
| 43140 0.4391 1.6616 -1.3838 C 0 0 0 0 0 0 | |
| 43141 -0.4549 -3.7784 0.5868 H 0 0 0 0 0 0 | |
| 43142 1.2293 -1.9698 0.6421 H 0 0 0 0 0 0 | |
| 43143 1.5563 0.4407 1.6275 H 0 0 0 0 0 0 | |
| 43144 0.2733 1.6143 1.3212 H 0 0 0 0 0 0 | |
| 43145 5.1378 3.4696 0.3771 H 0 0 0 0 0 0 | |
| 43146 5.4740 -0.0594 -2.0411 H 0 0 0 0 0 0 | |
| 43147 -3.8071 1.0553 1.6486 H 0 0 0 0 0 0 | |
| 43148 -5.3909 0.4266 1.3293 H 0 0 0 0 0 0 | |
| 43149 -4.8974 -5.1330 0.7530 H 0 0 0 0 0 0 | |
| 43150 -6.2016 -3.9787 0.9452 H 0 0 0 0 0 0 | |
| 43151 0.8416 1.5846 -2.4002 H 0 0 0 0 0 0 | |
| 43152 0.3276 2.7220 -1.1345 H 0 0 0 0 0 0 | |
| 43153 -0.5586 1.2114 -1.3995 H 0 0 0 0 0 0 | |
| 43154 1 2 2 0 0 0 | |
| 43155 1 6 1 0 0 0 | |
| 43156 2 3 1 0 0 0 | |
| 43157 2 20 1 0 0 0 | |
| 43158 3 4 2 0 0 0 | |
| 43159 4 5 1 0 0 0 | |
| 43160 4 7 1 0 0 0 | |
| 43161 5 6 2 0 0 0 | |
| 43162 5 10 1 0 0 0 | |
| 43163 6 19 1 0 0 0 | |
| 43164 7 8 2 0 0 0 | |
| 43165 7 25 1 0 0 0 | |
| 43166 8 9 1 0 0 0 | |
| 43167 8 26 1 0 0 0 | |
| 43168 9 10 2 0 0 0 | |
| 43169 9 11 1 0 0 0 | |
| 43170 11 12 1 0 0 0 | |
| 43171 11 27 1 0 0 0 | |
| 43172 11 28 1 0 0 0 | |
| 43173 12 13 1 0 0 0 | |
| 43174 12 24 1 0 0 0 | |
| 43175 13 14 2 0 0 0 | |
| 43176 13 18 1 0 0 0 | |
| 43177 14 15 1 0 0 0 | |
| 43178 14 23 1 0 0 0 | |
| 43179 15 16 2 0 0 0 | |
| 43180 15 29 1 0 0 0 | |
| 43181 16 17 1 0 0 0 | |
| 43182 16 21 1 0 0 0 | |
| 43183 17 18 2 0 0 0 | |
| 43184 17 30 1 0 0 0 | |
| 43185 18 22 1 0 0 0 | |
| 43186 19 31 1 0 0 0 | |
| 43187 19 32 1 0 0 0 | |
| 43188 20 33 1 0 0 0 | |
| 43189 20 34 1 0 0 0 | |
| 43190 24 35 1 0 0 0 | |
| 43191 24 36 1 0 0 0 | |
| 43192 24 37 1 0 0 0 | |
| 43193 M END | |
| 43194 > <Name> | |
| 43195 21-33 | |
| 43196 | |
| 43197 > <Family> | |
| 43198 I.1 | |
| 43199 | |
| 43200 > <PC_uM> | |
| 43201 0.120000 | |
| 43202 | |
| 43203 > <TG_uM> | |
| 43204 0.044000 | |
| 43205 | |
| 43206 > <RL_uM> | |
| 43207 0.052000 | |
| 43208 | |
| 43209 > <set> | |
| 43210 0 | |
| 43211 | |
| 43212 $$$$ | |
| 43213 21-34 | |
| 43214 Cerius2 12180216033D 1 1.00000 | |
| 43215 Structure written by MMmdl. | |
| 43216 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 43217 -4.8182 -0.3455 2.7350 N 0 0 0 0 0 0 | |
| 43218 -4.9897 -1.4530 2.0159 C 0 0 0 0 0 0 | |
| 43219 -4.0772 -1.9588 1.1872 N 0 0 0 0 0 0 | |
| 43220 -2.9072 -1.3039 1.0798 C 0 0 0 0 0 0 | |
| 43221 -2.5982 -0.1338 1.7763 C 0 0 0 0 0 0 | |
| 43222 -3.6416 0.3005 2.5982 C 0 0 0 0 0 0 | |
| 43223 -1.9260 -1.7973 0.2342 C 0 0 0 0 0 0 | |
| 43224 -0.6966 -1.1530 0.0932 C 0 0 0 0 0 0 | |
| 43225 -0.4624 0.0049 0.8200 C 0 0 0 0 0 0 | |
| 43226 -1.4000 0.5189 1.6552 N 0 0 0 0 0 0 | |
| 43227 0.8645 0.7219 0.7196 C 0 0 0 0 0 0 | |
| 43228 2.1431 -0.0918 1.7477 S 0 0 0 0 0 0 | |
| 43229 3.5009 1.0426 1.4297 C 0 0 0 0 0 0 | |
| 43230 3.7157 2.0392 2.3932 C 0 0 0 0 0 0 | |
| 43231 4.7391 2.9669 2.2334 C 0 0 0 0 0 0 | |
| 43232 5.5607 2.9050 1.1112 C 0 0 0 0 0 0 | |
| 43233 5.3772 1.9132 0.1359 C 0 0 0 0 0 0 | |
| 43234 4.3400 0.9557 0.2825 C 0 0 0 0 0 0 | |
| 43235 -3.4863 1.4256 3.4005 N 0 0 0 0 0 0 | |
| 43236 -6.1713 -2.1144 2.1358 N 0 0 0 0 0 0 | |
| 43237 6.2238 1.8696 -0.9842 C 0 0 0 0 0 0 | |
| 43238 6.0680 0.8924 -1.9657 C 0 0 0 0 0 0 | |
| 43239 5.0641 -0.0572 -1.8386 C 0 0 0 0 0 0 | |
| 43240 4.2136 -0.0276 -0.7304 C 0 0 0 0 0 0 | |
| 43241 -2.1142 -2.7082 -0.3308 H 0 0 0 0 0 0 | |
| 43242 0.0596 -1.5615 -0.5720 H 0 0 0 0 0 0 | |
| 43243 0.7406 1.7564 1.0590 H 0 0 0 0 0 0 | |
| 43244 1.1865 0.7547 -0.3270 H 0 0 0 0 0 0 | |
| 43245 3.0834 2.1044 3.2776 H 0 0 0 0 0 0 | |
| 43246 4.8972 3.7395 2.9835 H 0 0 0 0 0 0 | |
| 43247 6.3559 3.6434 1.0059 H 0 0 0 0 0 0 | |
| 43248 -2.8618 2.1533 3.0644 H 0 0 0 0 0 0 | |
| 43249 -4.2917 1.7172 3.9426 H 0 0 0 0 0 0 | |
| 43250 -6.3283 -2.9592 1.6059 H 0 0 0 0 0 0 | |
| 43251 -6.8828 -1.7606 2.7582 H 0 0 0 0 0 0 | |
| 43252 7.0211 2.6035 -1.1024 H 0 0 0 0 0 0 | |
| 43253 6.7334 0.8735 -2.8268 H 0 0 0 0 0 0 | |
| 43254 4.9390 -0.8253 -2.5997 H 0 0 0 0 0 0 | |
| 43255 3.4440 -0.7954 -0.6688 H 0 0 0 0 0 0 | |
| 43256 1 2 2 0 0 0 | |
| 43257 1 6 1 0 0 0 | |
| 43258 2 3 1 0 0 0 | |
| 43259 2 20 1 0 0 0 | |
| 43260 3 4 2 0 0 0 | |
| 43261 4 5 1 0 0 0 | |
| 43262 4 7 1 0 0 0 | |
| 43263 5 6 2 0 0 0 | |
| 43264 5 10 1 0 0 0 | |
| 43265 6 19 1 0 0 0 | |
| 43266 7 8 2 0 0 0 | |
| 43267 7 25 1 0 0 0 | |
| 43268 8 9 1 0 0 0 | |
| 43269 8 26 1 0 0 0 | |
| 43270 9 10 2 0 0 0 | |
| 43271 9 11 1 0 0 0 | |
| 43272 11 12 1 0 0 0 | |
| 43273 11 27 1 0 0 0 | |
| 43274 11 28 1 0 0 0 | |
| 43275 12 13 1 0 0 0 | |
| 43276 13 14 2 0 0 0 | |
| 43277 13 18 1 0 0 0 | |
| 43278 14 15 1 0 0 0 | |
| 43279 14 29 1 0 0 0 | |
| 43280 15 16 2 0 0 0 | |
| 43281 15 30 1 0 0 0 | |
| 43282 16 17 1 0 0 0 | |
| 43283 16 31 1 0 0 0 | |
| 43284 17 18 2 0 0 0 | |
| 43285 17 21 1 0 0 0 | |
| 43286 18 24 1 0 0 0 | |
| 43287 19 32 1 0 0 0 | |
| 43288 19 33 1 0 0 0 | |
| 43289 20 34 1 0 0 0 | |
| 43290 20 35 1 0 0 0 | |
| 43291 21 22 2 0 0 0 | |
| 43292 21 36 1 0 0 0 | |
| 43293 22 23 1 0 0 0 | |
| 43294 22 37 1 0 0 0 | |
| 43295 23 24 2 0 0 0 | |
| 43296 23 38 1 0 0 0 | |
| 43297 24 39 1 0 0 0 | |
| 43298 M END | |
| 43299 > <Name> | |
| 43300 21-34 | |
| 43301 | |
| 43302 > <Family> | |
| 43303 I.1 | |
| 43304 | |
| 43305 > <PC_uM> | |
| 43306 0.470000 | |
| 43307 | |
| 43308 > <TG_uM> | |
| 43309 0.049000 | |
| 43310 | |
| 43311 > <RL_uM> | |
| 43312 0.160000 | |
| 43313 | |
| 43314 > <set> | |
| 43315 0 | |
| 43316 | |
| 43317 $$$$ | |
| 43318 21-35 | |
| 43319 Cerius2 12180216033D 1 1.00000 | |
| 43320 Structure written by MMmdl. | |
| 43321 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 43322 -6.2139 -0.9883 0.4683 N 0 0 0 0 0 0 | |
| 43323 -6.1257 -2.3156 0.4043 C 0 0 0 0 0 0 | |
| 43324 -4.9777 -2.9907 0.3663 N 0 0 0 0 0 0 | |
| 43325 -3.8383 -2.2765 0.3931 C 0 0 0 0 0 0 | |
| 43326 -3.7888 -0.8827 0.4620 C 0 0 0 0 0 0 | |
| 43327 -5.0565 -0.2964 0.5083 C 0 0 0 0 0 0 | |
| 43328 -2.6203 -2.9367 0.3509 C 0 0 0 0 0 0 | |
| 43329 -1.4132 -2.2376 0.3766 C 0 0 0 0 0 0 | |
| 43330 -1.4448 -0.8529 0.4486 C 0 0 0 0 0 0 | |
| 43331 -2.6180 -0.1725 0.4912 N 0 0 0 0 0 0 | |
| 43332 -0.1615 -0.0537 0.4660 C 0 0 0 0 0 0 | |
| 43333 0.5141 0.1649 -1.2237 S 0 0 0 0 0 0 | |
| 43334 2.0728 0.9388 -0.8298 C 0 0 0 0 0 0 | |
| 43335 2.1338 2.1370 -0.1165 C 0 0 0 0 0 0 | |
| 43336 3.3685 2.7281 0.1667 C 0 0 0 0 0 0 | |
| 43337 4.5637 2.1354 -0.2665 C 0 0 0 0 0 0 | |
| 43338 4.5088 0.9288 -1.0009 C 0 0 0 0 0 0 | |
| 43339 3.2592 0.3469 -1.2778 C 0 0 0 0 0 0 | |
| 43340 -5.1933 1.0873 0.5290 N 0 0 0 0 0 0 | |
| 43341 -7.2816 -3.0307 0.3741 N 0 0 0 0 0 0 | |
| 43342 5.8114 2.7168 0.0106 C 0 0 0 0 0 0 | |
| 43343 6.9914 2.1159 -0.4306 C 0 0 0 0 0 0 | |
| 43344 6.9386 0.9280 -1.1541 C 0 0 0 0 0 0 | |
| 43345 5.7057 0.3379 -1.4382 C 0 0 0 0 0 0 | |
| 43346 -2.6014 -4.0233 0.2949 H 0 0 0 0 0 0 | |
| 43347 -0.4701 -2.7766 0.3390 H 0 0 0 0 0 0 | |
| 43348 0.5770 -0.5576 1.0997 H 0 0 0 0 0 0 | |
| 43349 -0.3613 0.9292 0.9058 H 0 0 0 0 0 0 | |
| 43350 1.2270 2.6346 0.2218 H 0 0 0 0 0 0 | |
| 43351 3.3869 3.6621 0.7275 H 0 0 0 0 0 0 | |
| 43352 3.2158 -0.5820 -1.8460 H 0 0 0 0 0 0 | |
| 43353 -4.4469 1.6220 0.9641 H 0 0 0 0 0 0 | |
| 43354 -6.1350 1.4547 0.6056 H 0 0 0 0 0 0 | |
| 43355 -7.2465 -4.0382 0.3247 H 0 0 0 0 0 0 | |
| 43356 -8.1688 -2.5503 0.4010 H 0 0 0 0 0 0 | |
| 43357 5.8743 3.6469 0.5749 H 0 0 0 0 0 0 | |
| 43358 7.9523 2.5770 -0.2087 H 0 0 0 0 0 0 | |
| 43359 7.8583 0.4587 -1.4991 H 0 0 0 0 0 0 | |
| 43360 5.6872 -0.5921 -2.0059 H 0 0 0 0 0 0 | |
| 43361 1 2 2 0 0 0 | |
| 43362 1 6 1 0 0 0 | |
| 43363 2 3 1 0 0 0 | |
| 43364 2 20 1 0 0 0 | |
| 43365 3 4 2 0 0 0 | |
| 43366 4 5 1 0 0 0 | |
| 43367 4 7 1 0 0 0 | |
| 43368 5 6 2 0 0 0 | |
| 43369 5 10 1 0 0 0 | |
| 43370 6 19 1 0 0 0 | |
| 43371 7 8 2 0 0 0 | |
| 43372 7 25 1 0 0 0 | |
| 43373 8 9 1 0 0 0 | |
| 43374 8 26 1 0 0 0 | |
| 43375 9 10 2 0 0 0 | |
| 43376 9 11 1 0 0 0 | |
| 43377 11 12 1 0 0 0 | |
| 43378 11 27 1 0 0 0 | |
| 43379 11 28 1 0 0 0 | |
| 43380 12 13 1 0 0 0 | |
| 43381 13 14 2 0 0 0 | |
| 43382 13 18 1 0 0 0 | |
| 43383 14 15 1 0 0 0 | |
| 43384 14 29 1 0 0 0 | |
| 43385 15 16 2 0 0 0 | |
| 43386 15 30 1 0 0 0 | |
| 43387 16 17 1 0 0 0 | |
| 43388 16 21 1 0 0 0 | |
| 43389 17 18 2 0 0 0 | |
| 43390 17 24 1 0 0 0 | |
| 43391 18 31 1 0 0 0 | |
| 43392 19 32 1 0 0 0 | |
| 43393 19 33 1 0 0 0 | |
| 43394 20 34 1 0 0 0 | |
| 43395 20 35 1 0 0 0 | |
| 43396 21 22 2 0 0 0 | |
| 43397 21 36 1 0 0 0 | |
| 43398 22 23 1 0 0 0 | |
| 43399 22 37 1 0 0 0 | |
| 43400 23 24 2 0 0 0 | |
| 43401 23 38 1 0 0 0 | |
| 43402 24 39 1 0 0 0 | |
| 43403 M END | |
| 43404 > <Name> | |
| 43405 21-35 | |
| 43406 | |
| 43407 > <Family> | |
| 43408 I.1 | |
| 43409 | |
| 43410 > <PC_uM> | |
| 43411 0.380000 | |
| 43412 | |
| 43413 > <TG_uM> | |
| 43414 0.048000 | |
| 43415 | |
| 43416 > <RL_uM> | |
| 43417 0.086000 | |
| 43418 | |
| 43419 > <set> | |
| 43420 0 | |
| 43421 | |
| 43422 $$$$ | |
| 43423 21-36 | |
| 43424 Cerius2 12180216033D 1 1.00000 | |
| 43425 Structure written by MMmdl. | |
| 43426 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 43427 -4.9524 0.3008 1.5690 N 0 0 0 0 0 0 | |
| 43428 -4.9750 -1.0304 1.5427 C 0 0 0 0 0 0 | |
| 43429 -3.9009 -1.8024 1.7020 N 0 0 0 0 0 0 | |
| 43430 -2.7205 -1.1885 1.8988 C 0 0 0 0 0 0 | |
| 43431 -2.5571 0.1976 1.9499 C 0 0 0 0 0 0 | |
| 43432 -3.7585 0.8917 1.7823 C 0 0 0 0 0 0 | |
| 43433 -1.5760 -1.9528 2.0626 C 0 0 0 0 0 0 | |
| 43434 -0.3303 -1.3597 2.2685 C 0 0 0 0 0 0 | |
| 43435 -0.2483 0.0244 2.3158 C 0 0 0 0 0 0 | |
| 43436 -1.3465 0.8056 2.1528 N 0 0 0 0 0 0 | |
| 43437 1.0978 0.7039 2.5100 C 0 0 0 0 0 0 | |
| 43438 1.8596 0.7021 1.2650 N 0 0 0 0 0 0 | |
| 43439 3.1670 1.1579 1.1374 C 0 0 0 0 0 0 | |
| 43440 3.8606 1.6766 2.2445 C 0 0 0 0 0 0 | |
| 43441 5.1792 2.1165 2.1426 C 0 0 0 0 0 0 | |
| 43442 5.8458 2.0336 0.9272 C 0 0 0 0 0 0 | |
| 43443 5.2091 1.5007 -0.1989 C 0 0 0 0 0 0 | |
| 43444 3.8642 1.0466 -0.1092 C 0 0 0 0 0 0 | |
| 43445 -3.7725 2.2819 1.7575 N 0 0 0 0 0 0 | |
| 43446 -6.1706 -1.6444 1.3385 N 0 0 0 0 0 0 | |
| 43447 5.9114 1.4129 -1.4131 C 0 0 0 0 0 0 | |
| 43448 5.3151 0.8755 -2.5512 C 0 0 0 0 0 0 | |
| 43449 4.0081 0.4156 -2.4879 C 0 0 0 0 0 0 | |
| 43450 3.2962 0.4985 -1.2869 C 0 0 0 0 0 0 | |
| 43451 -1.6460 -3.0382 2.0269 H 0 0 0 0 0 0 | |
| 43452 0.5578 -1.9754 2.3842 H 0 0 0 0 0 0 | |
| 43453 1.6404 0.1747 3.3027 H 0 0 0 0 0 0 | |
| 43454 0.9287 1.7345 2.8438 H 0 0 0 0 0 0 | |
| 43455 1.3064 0.5707 0.4227 H 0 0 0 0 0 0 | |
| 43456 3.3815 1.7640 3.2175 H 0 0 0 0 0 0 | |
| 43457 5.6855 2.5245 3.0156 H 0 0 0 0 0 0 | |
| 43458 6.8762 2.3839 0.8701 H 0 0 0 0 0 0 | |
| 43459 -3.0592 2.7643 2.2968 H 0 0 0 0 0 0 | |
| 43460 -4.6777 2.7308 1.6758 H 0 0 0 0 0 0 | |
| 43461 -6.2183 -2.6522 1.3129 H 0 0 0 0 0 0 | |
| 43462 -7.0043 -1.0893 1.2132 H 0 0 0 0 0 0 | |
| 43463 6.9413 1.7634 -1.4819 H 0 0 0 0 0 0 | |
| 43464 5.8736 0.8133 -3.4832 H 0 0 0 0 0 0 | |
| 43465 3.5356 -0.0114 -3.3708 H 0 0 0 0 0 0 | |
| 43466 2.2778 0.1154 -1.2889 H 0 0 0 0 0 0 | |
| 43467 1 2 2 0 0 0 | |
| 43468 1 6 1 0 0 0 | |
| 43469 2 3 1 0 0 0 | |
| 43470 2 20 1 0 0 0 | |
| 43471 3 4 2 0 0 0 | |
| 43472 4 5 1 0 0 0 | |
| 43473 4 7 1 0 0 0 | |
| 43474 5 6 2 0 0 0 | |
| 43475 5 10 1 0 0 0 | |
| 43476 6 19 1 0 0 0 | |
| 43477 7 8 2 0 0 0 | |
| 43478 7 25 1 0 0 0 | |
| 43479 8 9 1 0 0 0 | |
| 43480 8 26 1 0 0 0 | |
| 43481 9 10 2 0 0 0 | |
| 43482 9 11 1 0 0 0 | |
| 43483 11 12 1 0 0 0 | |
| 43484 11 27 1 0 0 0 | |
| 43485 11 28 1 0 0 0 | |
| 43486 12 13 1 0 0 0 | |
| 43487 12 29 1 0 0 0 | |
| 43488 13 14 2 0 0 0 | |
| 43489 13 18 1 0 0 0 | |
| 43490 14 15 1 0 0 0 | |
| 43491 14 30 1 0 0 0 | |
| 43492 15 16 2 0 0 0 | |
| 43493 15 31 1 0 0 0 | |
| 43494 16 17 1 0 0 0 | |
| 43495 16 32 1 0 0 0 | |
| 43496 17 18 2 0 0 0 | |
| 43497 17 21 1 0 0 0 | |
| 43498 18 24 1 0 0 0 | |
| 43499 19 33 1 0 0 0 | |
| 43500 19 34 1 0 0 0 | |
| 43501 20 35 1 0 0 0 | |
| 43502 20 36 1 0 0 0 | |
| 43503 21 22 2 0 0 0 | |
| 43504 21 37 1 0 0 0 | |
| 43505 22 23 1 0 0 0 | |
| 43506 22 38 1 0 0 0 | |
| 43507 23 24 2 0 0 0 | |
| 43508 23 39 1 0 0 0 | |
| 43509 24 40 1 0 0 0 | |
| 43510 M END | |
| 43511 > <Name> | |
| 43512 21-36 | |
| 43513 | |
| 43514 > <Family> | |
| 43515 I.1 | |
| 43516 | |
| 43517 > <PC_uM> | |
| 43518 0.230000 | |
| 43519 | |
| 43520 > <TG_uM> | |
| 43521 0.026000 | |
| 43522 | |
| 43523 > <RL_uM> | |
| 43524 0.040000 | |
| 43525 | |
| 43526 > <set> | |
| 43527 1 | |
| 43528 | |
| 43529 $$$$ | |
| 43530 21-37 | |
| 43531 Cerius2 12180216033D 1 1.00000 | |
| 43532 Structure written by MMmdl. | |
| 43533 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 43534 -5.5527 -0.7472 0.8289 N 0 0 0 0 0 0 | |
| 43535 -5.7559 -2.0627 0.7912 C 0 0 0 0 0 0 | |
| 43536 -4.7970 -2.9646 0.5864 N 0 0 0 0 0 0 | |
| 43537 -3.5454 -2.5074 0.4038 C 0 0 0 0 0 0 | |
| 43538 -3.1948 -1.1556 0.4204 C 0 0 0 0 0 0 | |
| 43539 -4.2861 -0.3153 0.6575 C 0 0 0 0 0 0 | |
| 43540 -2.5178 -3.4113 0.1830 C 0 0 0 0 0 0 | |
| 43541 -1.2035 -2.9858 -0.0122 C 0 0 0 0 0 0 | |
| 43542 -0.9310 -1.6265 0.0166 C 0 0 0 0 0 0 | |
| 43543 -1.9136 -0.7095 0.2336 N 0 0 0 0 0 0 | |
| 43544 0.5004 -1.1441 -0.1923 C 0 0 0 0 0 0 | |
| 43545 0.5708 0.3125 -0.1801 N 0 0 0 0 0 0 | |
| 43546 1.7157 1.0575 -0.3427 C 0 0 0 0 0 0 | |
| 43547 1.6264 2.4531 -0.3096 C 0 0 0 0 0 0 | |
| 43548 2.7564 3.2630 -0.4704 C 0 0 0 0 0 0 | |
| 43549 4.0189 2.6925 -0.6710 C 0 0 0 0 0 0 | |
| 43550 4.1349 1.2864 -0.7088 C 0 0 0 0 0 0 | |
| 43551 2.9813 0.4929 -0.5443 C 0 0 0 0 0 0 | |
| 43552 -4.1263 1.0662 0.6599 N 0 0 0 0 0 0 | |
| 43553 -7.0244 -2.5173 0.9716 N 0 0 0 0 0 0 | |
| 43554 5.1664 3.4860 -0.8348 C 0 0 0 0 0 0 | |
| 43555 6.4163 2.8979 -1.0337 C 0 0 0 0 0 0 | |
| 43556 6.5336 1.5117 -1.0713 C 0 0 0 0 0 0 | |
| 43557 5.4011 0.7110 -0.9101 C 0 0 0 0 0 0 | |
| 43558 -2.7375 -4.4771 0.1607 H 0 0 0 0 0 0 | |
| 43559 -0.4140 -3.7128 -0.1836 H 0 0 0 0 0 0 | |
| 43560 0.8555 -1.5246 -1.1570 H 0 0 0 0 0 0 | |
| 43561 1.1222 -1.5545 0.6116 H 0 0 0 0 0 0 | |
| 43562 -0.3269 0.7759 -0.0307 H 0 0 0 0 0 0 | |
| 43563 0.6608 2.9339 -0.1558 H 0 0 0 0 0 0 | |
| 43564 2.6359 4.3451 -0.4368 H 0 0 0 0 0 0 | |
| 43565 3.0916 -0.5898 -0.5768 H 0 0 0 0 0 0 | |
| 43566 -3.2246 1.4287 0.9555 H 0 0 0 0 0 0 | |
| 43567 -4.9453 1.6217 0.8791 H 0 0 0 0 0 0 | |
| 43568 -7.2098 -3.5091 0.9469 H 0 0 0 0 0 0 | |
| 43569 -7.7746 -1.8603 1.1278 H 0 0 0 0 0 0 | |
| 43570 5.0943 4.5729 -0.8084 H 0 0 0 0 0 0 | |
| 43571 7.2983 3.5236 -1.1592 H 0 0 0 0 0 0 | |
| 43572 7.5076 1.0509 -1.2264 H 0 0 0 0 0 0 | |
| 43573 5.5157 -0.3722 -0.9431 H 0 0 0 0 0 0 | |
| 43574 1 2 2 0 0 0 | |
| 43575 1 6 1 0 0 0 | |
| 43576 2 3 1 0 0 0 | |
| 43577 2 20 1 0 0 0 | |
| 43578 3 4 2 0 0 0 | |
| 43579 4 5 1 0 0 0 | |
| 43580 4 7 1 0 0 0 | |
| 43581 5 6 2 0 0 0 | |
| 43582 5 10 1 0 0 0 | |
| 43583 6 19 1 0 0 0 | |
| 43584 7 8 2 0 0 0 | |
| 43585 7 25 1 0 0 0 | |
| 43586 8 9 1 0 0 0 | |
| 43587 8 26 1 0 0 0 | |
| 43588 9 10 2 0 0 0 | |
| 43589 9 11 1 0 0 0 | |
| 43590 11 12 1 0 0 0 | |
| 43591 11 27 1 0 0 0 | |
| 43592 11 28 1 0 0 0 | |
| 43593 12 13 1 0 0 0 | |
| 43594 12 29 1 0 0 0 | |
| 43595 13 14 2 0 0 0 | |
| 43596 13 18 1 0 0 0 | |
| 43597 14 15 1 0 0 0 | |
| 43598 14 30 1 0 0 0 | |
| 43599 15 16 2 0 0 0 | |
| 43600 15 31 1 0 0 0 | |
| 43601 16 17 1 0 0 0 | |
| 43602 16 21 1 0 0 0 | |
| 43603 17 18 2 0 0 0 | |
| 43604 17 24 1 0 0 0 | |
| 43605 18 32 1 0 0 0 | |
| 43606 19 33 1 0 0 0 | |
| 43607 19 34 1 0 0 0 | |
| 43608 20 35 1 0 0 0 | |
| 43609 20 36 1 0 0 0 | |
| 43610 21 22 2 0 0 0 | |
| 43611 21 37 1 0 0 0 | |
| 43612 22 23 1 0 0 0 | |
| 43613 22 38 1 0 0 0 | |
| 43614 23 24 2 0 0 0 | |
| 43615 23 39 1 0 0 0 | |
| 43616 24 40 1 0 0 0 | |
| 43617 M END | |
| 43618 > <Name> | |
| 43619 21-37 | |
| 43620 | |
| 43621 > <Family> | |
| 43622 I.1 | |
| 43623 | |
| 43624 > <PC_uM> | |
| 43625 1.600000 | |
| 43626 | |
| 43627 > <TG_uM> | |
| 43628 0.160000 | |
| 43629 | |
| 43630 > <RL_uM> | |
| 43631 0.210000 | |
| 43632 | |
| 43633 > <set> | |
| 43634 0 | |
| 43635 | |
| 43636 $$$$ | |
| 43637 21-38 | |
| 43638 Cerius2 12180216033D 1 1.00000 | |
| 43639 Structure written by MMmdl. | |
| 43640 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 43641 -4.2488 -1.6499 1.5245 N 0 0 0 0 0 0 | |
| 43642 -4.4003 -2.9466 1.2617 C 0 0 0 0 0 0 | |
| 43643 -3.4094 -3.7597 0.8980 N 0 0 0 0 0 0 | |
| 43644 -2.1793 -3.2266 0.7891 C 0 0 0 0 0 0 | |
| 43645 -1.8831 -1.8850 1.0367 C 0 0 0 0 0 0 | |
| 43646 -3.0029 -1.1429 1.4215 C 0 0 0 0 0 0 | |
| 43647 -1.1184 -4.0338 0.4090 C 0 0 0 0 0 0 | |
| 43648 0.1745 -3.5243 0.2815 C 0 0 0 0 0 0 | |
| 43649 0.3918 -2.1796 0.5448 C 0 0 0 0 0 0 | |
| 43650 -0.6238 -1.3609 0.9234 N 0 0 0 0 0 0 | |
| 43651 1.7856 -1.5825 0.4088 C 0 0 0 0 0 0 | |
| 43652 1.9545 -0.8076 -0.8415 N 0 0 0 0 0 0 | |
| 43653 2.9407 0.1943 -0.7560 C 0 0 0 0 0 0 | |
| 43654 4.2606 -0.0718 -1.1601 C 0 0 0 0 0 0 | |
| 43655 5.2570 0.8955 -1.0495 C 0 0 0 0 0 0 | |
| 43656 4.9535 2.1500 -0.5291 C 0 0 0 0 0 0 | |
| 43657 3.6504 2.4579 -0.1158 C 0 0 0 0 0 0 | |
| 43658 2.6261 1.4817 -0.2262 C 0 0 0 0 0 0 | |
| 43659 -2.8964 0.2226 1.6605 N 0 0 0 0 0 0 | |
| 43660 -5.6474 -3.4771 1.3691 N 0 0 0 0 0 0 | |
| 43661 3.3562 3.7301 0.4036 C 0 0 0 0 0 0 | |
| 43662 2.0637 4.0582 0.8109 C 0 0 0 0 0 0 | |
| 43663 1.0468 3.1191 0.7011 C 0 0 0 0 0 0 | |
| 43664 1.3248 1.8504 0.1871 C 0 0 0 0 0 0 | |
| 43665 1.8632 -1.5376 -2.1061 C 0 0 0 0 0 0 | |
| 43666 -1.2943 -5.0880 0.2031 H 0 0 0 0 0 0 | |
| 43667 0.9885 -4.1770 -0.0222 H 0 0 0 0 0 0 | |
| 43668 2.5457 -2.3727 0.4619 H 0 0 0 0 0 0 | |
| 43669 1.9411 -0.9445 1.2892 H 0 0 0 0 0 0 | |
| 43670 4.5340 -1.0500 -1.5514 H 0 0 0 0 0 0 | |
| 43671 6.2738 0.6677 -1.3641 H 0 0 0 0 0 0 | |
| 43672 5.7493 2.8904 -0.4494 H 0 0 0 0 0 0 | |
| 43673 -2.0018 0.5682 1.9955 H 0 0 0 0 0 0 | |
| 43674 -3.7314 0.7007 1.9786 H 0 0 0 0 0 0 | |
| 43675 -5.7939 -4.4568 1.1756 H 0 0 0 0 0 0 | |
| 43676 -6.4205 -2.8881 1.6414 H 0 0 0 0 0 0 | |
| 43677 4.1386 4.4836 0.4937 H 0 0 0 0 0 0 | |
| 43678 1.8528 5.0486 1.2098 H 0 0 0 0 0 0 | |
| 43679 0.0342 3.3693 1.0119 H 0 0 0 0 0 0 | |
| 43680 0.5044 1.1377 0.1042 H 0 0 0 0 0 0 | |
| 43681 1.9684 -0.8593 -2.9607 H 0 0 0 0 0 0 | |
| 43682 0.8832 -2.0152 -2.2037 H 0 0 0 0 0 0 | |
| 43683 2.6297 -2.3169 -2.1745 H 0 0 0 0 0 0 | |
| 43684 1 2 2 0 0 0 | |
| 43685 1 6 1 0 0 0 | |
| 43686 2 3 1 0 0 0 | |
| 43687 2 20 1 0 0 0 | |
| 43688 3 4 2 0 0 0 | |
| 43689 4 5 1 0 0 0 | |
| 43690 4 7 1 0 0 0 | |
| 43691 5 6 2 0 0 0 | |
| 43692 5 10 1 0 0 0 | |
| 43693 6 19 1 0 0 0 | |
| 43694 7 8 2 0 0 0 | |
| 43695 7 26 1 0 0 0 | |
| 43696 8 9 1 0 0 0 | |
| 43697 8 27 1 0 0 0 | |
| 43698 9 10 2 0 0 0 | |
| 43699 9 11 1 0 0 0 | |
| 43700 11 12 1 0 0 0 | |
| 43701 11 28 1 0 0 0 | |
| 43702 11 29 1 0 0 0 | |
| 43703 12 13 1 0 0 0 | |
| 43704 12 25 1 0 0 0 | |
| 43705 13 14 2 0 0 0 | |
| 43706 13 18 1 0 0 0 | |
| 43707 14 15 1 0 0 0 | |
| 43708 14 30 1 0 0 0 | |
| 43709 15 16 2 0 0 0 | |
| 43710 15 31 1 0 0 0 | |
| 43711 16 17 1 0 0 0 | |
| 43712 16 32 1 0 0 0 | |
| 43713 17 18 2 0 0 0 | |
| 43714 17 21 1 0 0 0 | |
| 43715 18 24 1 0 0 0 | |
| 43716 19 33 1 0 0 0 | |
| 43717 19 34 1 0 0 0 | |
| 43718 20 35 1 0 0 0 | |
| 43719 20 36 1 0 0 0 | |
| 43720 21 22 2 0 0 0 | |
| 43721 21 37 1 0 0 0 | |
| 43722 22 23 1 0 0 0 | |
| 43723 22 38 1 0 0 0 | |
| 43724 23 24 2 0 0 0 | |
| 43725 23 39 1 0 0 0 | |
| 43726 24 40 1 0 0 0 | |
| 43727 25 41 1 0 0 0 | |
| 43728 25 42 1 0 0 0 | |
| 43729 25 43 1 0 0 0 | |
| 43730 M END | |
| 43731 > <Name> | |
| 43732 21-38 | |
| 43733 | |
| 43734 > <Family> | |
| 43735 I.1 | |
| 43736 | |
| 43737 > <PC_uM> | |
| 43738 0.040000 | |
| 43739 | |
| 43740 > <TG_uM> | |
| 43741 0.018000 | |
| 43742 | |
| 43743 > <RL_uM> | |
| 43744 0.007300 | |
| 43745 | |
| 43746 > <set> | |
| 43747 0 | |
| 43748 | |
| 43749 $$$$ | |
| 43750 21-39 | |
| 43751 Cerius2 12180216033D 1 1.00000 | |
| 43752 Structure written by MMmdl. | |
| 43753 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 43754 -5.3391 -2.4058 1.2738 N 0 0 0 0 0 0 | |
| 43755 -4.9350 -3.3326 0.4074 C 0 0 0 0 0 0 | |
| 43756 -3.7137 -3.3797 -0.1266 N 0 0 0 0 0 0 | |
| 43757 -2.8449 -2.4156 0.2261 C 0 0 0 0 0 0 | |
| 43758 -3.1435 -1.3849 1.1184 C 0 0 0 0 0 0 | |
| 43759 -4.4432 -1.4623 1.6271 C 0 0 0 0 0 0 | |
| 43760 -1.5688 -2.4112 -0.3180 C 0 0 0 0 0 0 | |
| 43761 -0.6410 -1.4201 0.0063 C 0 0 0 0 0 0 | |
| 43762 -1.0131 -0.4247 0.8964 C 0 0 0 0 0 0 | |
| 43763 -2.2505 -0.4054 1.4589 N 0 0 0 0 0 0 | |
| 43764 -0.0529 0.6971 1.2641 C 0 0 0 0 0 0 | |
| 43765 0.2380 1.5829 0.1151 N 0 0 0 0 0 0 | |
| 43766 1.5165 1.7619 -0.3982 C 0 0 0 0 0 0 | |
| 43767 1.8463 2.8755 -1.1897 C 0 0 0 0 0 0 | |
| 43768 3.1340 3.0794 -1.7074 C 0 0 0 0 0 0 | |
| 43769 4.1576 2.1632 -1.4539 C 0 0 0 0 0 0 | |
| 43770 3.8680 1.0235 -0.6787 C 0 0 0 0 0 0 | |
| 43771 2.5587 0.8426 -0.1756 C 0 0 0 0 0 0 | |
| 43772 -4.9185 -0.4880 2.4981 N 0 0 0 0 0 0 | |
| 43773 -5.8260 -4.2876 0.0305 N 0 0 0 0 0 0 | |
| 43774 5.4561 2.3523 -1.9555 C 0 0 0 0 0 0 | |
| 43775 6.4637 1.4242 -1.6866 C 0 0 0 0 0 0 | |
| 43776 6.1826 0.2961 -0.9220 C 0 0 0 0 0 0 | |
| 43777 4.8914 0.0931 -0.4274 C 0 0 0 0 0 0 | |
| 43778 -0.8619 2.4623 -0.2952 C 0 0 0 0 0 0 | |
| 43779 -1.2840 -3.1900 -1.0231 H 0 0 0 0 0 0 | |
| 43780 0.3463 -1.4288 -0.4452 H 0 0 0 0 0 0 | |
| 43781 0.8389 0.2676 1.7293 H 0 0 0 0 0 0 | |
| 43782 -0.5162 1.3047 2.0541 H 0 0 0 0 0 0 | |
| 43783 1.1062 3.6399 -1.4200 H 0 0 0 0 0 0 | |
| 43784 3.3232 3.9706 -2.3061 H 0 0 0 0 0 0 | |
| 43785 2.3764 -0.0672 0.3925 H 0 0 0 0 0 0 | |
| 43786 -4.2383 -0.0339 3.1009 H 0 0 0 0 0 0 | |
| 43787 -5.8541 -0.6163 2.8683 H 0 0 0 0 0 0 | |
| 43788 -5.5550 -4.9821 -0.6503 H 0 0 0 0 0 0 | |
| 43789 -6.7723 -4.2551 0.3817 H 0 0 0 0 0 0 | |
| 43790 5.6943 3.2285 -2.5581 H 0 0 0 0 0 0 | |
| 43791 7.4676 1.5815 -2.0800 H 0 0 0 0 0 0 | |
| 43792 6.9664 -0.4293 -0.7101 H 0 0 0 0 0 0 | |
| 43793 4.6915 -0.8008 0.1628 H 0 0 0 0 0 0 | |
| 43794 -0.9509 2.4987 -1.3870 H 0 0 0 0 0 0 | |
| 43795 -0.7134 3.4737 0.0963 H 0 0 0 0 0 0 | |
| 43796 -1.8262 2.1078 0.0860 H 0 0 0 0 0 0 | |
| 43797 1 2 2 0 0 0 | |
| 43798 1 6 1 0 0 0 | |
| 43799 2 3 1 0 0 0 | |
| 43800 2 20 1 0 0 0 | |
| 43801 3 4 2 0 0 0 | |
| 43802 4 5 1 0 0 0 | |
| 43803 4 7 1 0 0 0 | |
| 43804 5 6 2 0 0 0 | |
| 43805 5 10 1 0 0 0 | |
| 43806 6 19 1 0 0 0 | |
| 43807 7 8 2 0 0 0 | |
| 43808 7 26 1 0 0 0 | |
| 43809 8 9 1 0 0 0 | |
| 43810 8 27 1 0 0 0 | |
| 43811 9 10 2 0 0 0 | |
| 43812 9 11 1 0 0 0 | |
| 43813 11 12 1 0 0 0 | |
| 43814 11 28 1 0 0 0 | |
| 43815 11 29 1 0 0 0 | |
| 43816 12 13 1 0 0 0 | |
| 43817 12 25 1 0 0 0 | |
| 43818 13 14 2 0 0 0 | |
| 43819 13 18 1 0 0 0 | |
| 43820 14 15 1 0 0 0 | |
| 43821 14 30 1 0 0 0 | |
| 43822 15 16 2 0 0 0 | |
| 43823 15 31 1 0 0 0 | |
| 43824 16 17 1 0 0 0 | |
| 43825 16 21 1 0 0 0 | |
| 43826 17 18 2 0 0 0 | |
| 43827 17 24 1 0 0 0 | |
| 43828 18 32 1 0 0 0 | |
| 43829 19 33 1 0 0 0 | |
| 43830 19 34 1 0 0 0 | |
| 43831 20 35 1 0 0 0 | |
| 43832 20 36 1 0 0 0 | |
| 43833 21 22 2 0 0 0 | |
| 43834 21 37 1 0 0 0 | |
| 43835 22 23 1 0 0 0 | |
| 43836 22 38 1 0 0 0 | |
| 43837 23 24 2 0 0 0 | |
| 43838 23 39 1 0 0 0 | |
| 43839 24 40 1 0 0 0 | |
| 43840 25 41 1 0 0 0 | |
| 43841 25 42 1 0 0 0 | |
| 43842 25 43 1 0 0 0 | |
| 43843 M END | |
| 43844 > <Name> | |
| 43845 21-39 | |
| 43846 | |
| 43847 > <Family> | |
| 43848 I.1 | |
| 43849 | |
| 43850 > <PC_uM> | |
| 43851 0.052000 | |
| 43852 | |
| 43853 > <TG_uM> | |
| 43854 0.016000 | |
| 43855 | |
| 43856 > <RL_uM> | |
| 43857 0.007200 | |
| 43858 | |
| 43859 > <set> | |
| 43860 0 | |
| 43861 | |
| 43862 $$$$ | |
| 43863 21-40 | |
| 43864 Cerius2 12180216033D 1 1.00000 | |
| 43865 Structure written by MMmdl. | |
| 43866 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 43867 -5.0123 -1.2111 0.6296 N 0 0 0 0 0 0 | |
| 43868 -5.2095 -2.5263 0.5631 C 0 0 0 0 0 0 | |
| 43869 -4.2431 -3.4208 0.3607 N 0 0 0 0 0 0 | |
| 43870 -2.9899 -2.9557 0.2118 C 0 0 0 0 0 0 | |
| 43871 -2.6451 -1.6032 0.2609 C 0 0 0 0 0 0 | |
| 43872 -3.7442 -0.7714 0.4918 C 0 0 0 0 0 0 | |
| 43873 -1.9545 -3.8516 -0.0056 C 0 0 0 0 0 0 | |
| 43874 -0.6383 -3.4176 -0.1668 C 0 0 0 0 0 0 | |
| 43875 -0.3719 -2.0581 -0.1066 C 0 0 0 0 0 0 | |
| 43876 -1.3623 -1.1490 0.1081 N 0 0 0 0 0 0 | |
| 43877 1.0611 -1.5664 -0.2793 C 0 0 0 0 0 0 | |
| 43878 1.1264 -0.1103 -0.2268 N 0 0 0 0 0 0 | |
| 43879 2.2708 0.6402 -0.3518 C 0 0 0 0 0 0 | |
| 43880 2.1806 2.0361 -0.2808 C 0 0 0 0 0 0 | |
| 43881 3.3119 2.8557 -0.4018 C 0 0 0 0 0 0 | |
| 43882 4.5716 2.2870 -0.5988 C 0 0 0 0 0 0 | |
| 43883 4.6769 0.8941 -0.6716 C 0 0 0 0 0 0 | |
| 43884 3.5382 0.0849 -0.5492 C 0 0 0 0 0 0 | |
| 43885 -3.5901 0.6103 0.5231 N 0 0 0 0 0 0 | |
| 43886 -6.4795 -2.9888 0.7093 N 0 0 0 0 0 0 | |
| 43887 5.8090 3.1151 -0.7343 C 0 0 0 0 0 0 | |
| 43888 6.9029 2.5714 -0.9070 O 0 0 0 0 0 0 | |
| 43889 5.6927 4.6156 -0.6562 C 0 0 0 0 0 0 | |
| 43890 -2.1694 -4.9175 -0.0524 H 0 0 0 0 0 0 | |
| 43891 0.1573 -4.1383 -0.3365 H 0 0 0 0 0 0 | |
| 43892 1.4328 -1.9201 -1.2480 H 0 0 0 0 0 0 | |
| 43893 1.6715 -1.9963 0.5232 H 0 0 0 0 0 0 | |
| 43894 0.2246 0.3463 -0.0823 H 0 0 0 0 0 0 | |
| 43895 1.2113 2.5103 -0.1278 H 0 0 0 0 0 0 | |
| 43896 3.1731 3.9318 -0.3376 H 0 0 0 0 0 0 | |
| 43897 5.6440 0.4183 -0.8245 H 0 0 0 0 0 0 | |
| 43898 3.6731 -0.9930 -0.6130 H 0 0 0 0 0 0 | |
| 43899 -2.6958 0.9705 0.8432 H 0 0 0 0 0 0 | |
| 43900 -4.4155 1.1586 0.7362 H 0 0 0 0 0 0 | |
| 43901 -6.6605 -3.9807 0.6623 H 0 0 0 0 0 0 | |
| 43902 -7.2353 -2.3375 0.8621 H 0 0 0 0 0 0 | |
| 43903 6.6864 5.0592 -0.7734 H 0 0 0 0 0 0 | |
| 43904 5.3017 4.9154 0.3195 H 0 0 0 0 0 0 | |
| 43905 5.0583 4.9892 -1.4641 H 0 0 0 0 0 0 | |
| 43906 1 2 2 0 0 0 | |
| 43907 1 6 1 0 0 0 | |
| 43908 2 3 1 0 0 0 | |
| 43909 2 20 1 0 0 0 | |
| 43910 3 4 2 0 0 0 | |
| 43911 4 5 1 0 0 0 | |
| 43912 4 7 1 0 0 0 | |
| 43913 5 6 2 0 0 0 | |
| 43914 5 10 1 0 0 0 | |
| 43915 6 19 1 0 0 0 | |
| 43916 7 8 2 0 0 0 | |
| 43917 7 24 1 0 0 0 | |
| 43918 8 9 1 0 0 0 | |
| 43919 8 25 1 0 0 0 | |
| 43920 9 10 2 0 0 0 | |
| 43921 9 11 1 0 0 0 | |
| 43922 11 12 1 0 0 0 | |
| 43923 11 26 1 0 0 0 | |
| 43924 11 27 1 0 0 0 | |
| 43925 12 13 1 0 0 0 | |
| 43926 12 28 1 0 0 0 | |
| 43927 13 14 2 0 0 0 | |
| 43928 13 18 1 0 0 0 | |
| 43929 14 15 1 0 0 0 | |
| 43930 14 29 1 0 0 0 | |
| 43931 15 16 2 0 0 0 | |
| 43932 15 30 1 0 0 0 | |
| 43933 16 17 1 0 0 0 | |
| 43934 16 21 1 0 0 0 | |
| 43935 17 18 2 0 0 0 | |
| 43936 17 31 1 0 0 0 | |
| 43937 18 32 1 0 0 0 | |
| 43938 19 33 1 0 0 0 | |
| 43939 19 34 1 0 0 0 | |
| 43940 20 35 1 0 0 0 | |
| 43941 20 36 1 0 0 0 | |
| 43942 21 22 2 0 0 0 | |
| 43943 21 23 1 0 0 0 | |
| 43944 23 37 1 0 0 0 | |
| 43945 23 38 1 0 0 0 | |
| 43946 23 39 1 0 0 0 | |
| 43947 M END | |
| 43948 > <Name> | |
| 43949 21-40 | |
| 43950 | |
| 43951 > <Family> | |
| 43952 I.1 | |
| 43953 | |
| 43954 > <PC_uM> | |
| 43955 0.410000 | |
| 43956 | |
| 43957 > <TG_uM> | |
| 43958 0.027000 | |
| 43959 | |
| 43960 > <RL_uM> | |
| 43961 0.002500 | |
| 43962 | |
| 43963 > <set> | |
| 43964 0 | |
| 43965 | |
| 43966 $$$$ | |
| 43967 21-41 | |
| 43968 Cerius2 12180216033D 1 1.00000 | |
| 43969 Structure written by MMmdl. | |
| 43970 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 43971 -4.9480 -3.0160 0.9887 N 0 0 0 0 0 0 | |
| 43972 -4.4503 -3.8421 0.0703 C 0 0 0 0 0 0 | |
| 43973 -3.1977 -3.7950 -0.3826 N 0 0 0 0 0 0 | |
| 43974 -2.3947 -2.8388 0.1160 C 0 0 0 0 0 0 | |
| 43975 -2.7903 -1.9027 1.0730 C 0 0 0 0 0 0 | |
| 43976 -4.1171 -2.0748 1.4843 C 0 0 0 0 0 0 | |
| 43977 -1.0866 -2.7509 -0.3308 C 0 0 0 0 0 0 | |
| 43978 -0.2173 -1.7698 0.1479 C 0 0 0 0 0 0 | |
| 43979 -0.6819 -0.8673 1.0915 C 0 0 0 0 0 0 | |
| 43980 -1.9570 -0.9309 1.5609 N 0 0 0 0 0 0 | |
| 43981 0.2223 0.2289 1.6395 C 0 0 0 0 0 0 | |
| 43982 0.6149 1.2082 0.6022 N 0 0 0 0 0 0 | |
| 43983 1.9141 1.3538 0.1358 C 0 0 0 0 0 0 | |
| 43984 2.2967 2.4447 -0.6700 C 0 0 0 0 0 0 | |
| 43985 3.6086 2.6203 -1.1457 C 0 0 0 0 0 0 | |
| 43986 4.6004 1.6971 -0.8251 C 0 0 0 0 0 0 | |
| 43987 4.2519 0.5997 -0.0382 C 0 0 0 0 0 0 | |
| 43988 2.9338 0.4336 0.4239 C 0 0 0 0 0 0 | |
| 43989 -4.6852 -1.2090 2.4119 N 0 0 0 0 0 0 | |
| 43990 -5.2713 -4.7985 -0.4394 N 0 0 0 0 0 0 | |
| 43991 6.0163 1.8449 -1.2825 C 0 0 0 0 0 0 | |
| 43992 6.8578 0.9980 -0.9691 O 0 0 0 0 0 0 | |
| 43993 6.3928 3.0369 -2.1269 C 0 0 0 0 0 0 | |
| 43994 -0.4393 2.1393 0.1825 C 0 0 0 0 0 0 | |
| 43995 -0.7281 -3.4587 -1.0753 H 0 0 0 0 0 0 | |
| 43996 0.8017 -1.7173 -0.2254 H 0 0 0 0 0 0 | |
| 43997 1.0714 -0.2343 2.1498 H 0 0 0 0 0 0 | |
| 43998 -0.3169 0.7647 2.4321 H 0 0 0 0 0 0 | |
| 43999 1.5769 3.2136 -0.9474 H 0 0 0 0 0 0 | |
| 44000 3.8186 3.4952 -1.7568 H 0 0 0 0 0 0 | |
| 44001 4.9979 -0.1464 0.2342 H 0 0 0 0 0 0 | |
| 44002 2.7468 -0.4602 1.0148 H 0 0 0 0 0 0 | |
| 44003 -4.0618 -0.7842 3.0941 H 0 0 0 0 0 0 | |
| 44004 -5.6341 -1.4064 2.7100 H 0 0 0 0 0 0 | |
| 44005 -4.9219 -5.4442 -1.1321 H 0 0 0 0 0 0 | |
| 44006 -6.2227 -4.8697 -0.1113 H 0 0 0 0 0 0 | |
| 44007 7.4736 3.0280 -2.3032 H 0 0 0 0 0 0 | |
| 44008 6.1516 3.9679 -1.6074 H 0 0 0 0 0 0 | |
| 44009 5.8898 2.9869 -3.0960 H 0 0 0 0 0 0 | |
| 44010 -0.5141 2.1835 -0.9102 H 0 0 0 0 0 0 | |
| 44011 -0.2464 3.1425 0.5779 H 0 0 0 0 0 0 | |
| 44012 -1.4229 1.8320 0.5536 H 0 0 0 0 0 0 | |
| 44013 1 2 2 0 0 0 | |
| 44014 1 6 1 0 0 0 | |
| 44015 2 3 1 0 0 0 | |
| 44016 2 20 1 0 0 0 | |
| 44017 3 4 2 0 0 0 | |
| 44018 4 5 1 0 0 0 | |
| 44019 4 7 1 0 0 0 | |
| 44020 5 6 2 0 0 0 | |
| 44021 5 10 1 0 0 0 | |
| 44022 6 19 1 0 0 0 | |
| 44023 7 8 2 0 0 0 | |
| 44024 7 25 1 0 0 0 | |
| 44025 8 9 1 0 0 0 | |
| 44026 8 26 1 0 0 0 | |
| 44027 9 10 2 0 0 0 | |
| 44028 9 11 1 0 0 0 | |
| 44029 11 12 1 0 0 0 | |
| 44030 11 27 1 0 0 0 | |
| 44031 11 28 1 0 0 0 | |
| 44032 12 13 1 0 0 0 | |
| 44033 12 24 1 0 0 0 | |
| 44034 13 14 2 0 0 0 | |
| 44035 13 18 1 0 0 0 | |
| 44036 14 15 1 0 0 0 | |
| 44037 14 29 1 0 0 0 | |
| 44038 15 16 2 0 0 0 | |
| 44039 15 30 1 0 0 0 | |
| 44040 16 17 1 0 0 0 | |
| 44041 16 21 1 0 0 0 | |
| 44042 17 18 2 0 0 0 | |
| 44043 17 31 1 0 0 0 | |
| 44044 18 32 1 0 0 0 | |
| 44045 19 33 1 0 0 0 | |
| 44046 19 34 1 0 0 0 | |
| 44047 20 35 1 0 0 0 | |
| 44048 20 36 1 0 0 0 | |
| 44049 21 22 2 0 0 0 | |
| 44050 21 23 1 0 0 0 | |
| 44051 23 37 1 0 0 0 | |
| 44052 23 38 1 0 0 0 | |
| 44053 23 39 1 0 0 0 | |
| 44054 24 40 1 0 0 0 | |
| 44055 24 41 1 0 0 0 | |
| 44056 24 42 1 0 0 0 | |
| 44057 M END | |
| 44058 > <Name> | |
| 44059 21-41 | |
| 44060 | |
| 44061 > <Family> | |
| 44062 I.1 | |
| 44063 | |
| 44064 > <PC_uM> | |
| 44065 0.130000 | |
| 44066 | |
| 44067 > <TG_uM> | |
| 44068 0.015000 | |
| 44069 | |
| 44070 > <RL_uM> | |
| 44071 0.005100 | |
| 44072 | |
| 44073 > <set> | |
| 44074 1 | |
| 44075 | |
| 44076 $$$$ | |
| 44077 21-42 | |
| 44078 Cerius2 12180216033D 1 1.00000 | |
| 44079 Structure written by MMmdl. | |
| 44080 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 44081 -5.2385 -2.6189 1.5972 N 0 0 0 0 0 0 | |
| 44082 -4.9733 -3.4869 0.6228 C 0 0 0 0 0 0 | |
| 44083 -3.7850 -3.6158 0.0354 N 0 0 0 0 0 0 | |
| 44084 -2.8013 -2.7998 0.4476 C 0 0 0 0 0 0 | |
| 44085 -2.9439 -1.8381 1.4516 C 0 0 0 0 0 0 | |
| 44086 -4.2272 -1.8240 2.0058 C 0 0 0 0 0 0 | |
| 44087 -1.5553 -2.8956 -0.1487 C 0 0 0 0 0 0 | |
| 44088 -0.5054 -2.0614 0.2271 C 0 0 0 0 0 0 | |
| 44089 -0.7260 -1.1176 1.2209 C 0 0 0 0 0 0 | |
| 44090 -1.9271 -1.0083 1.8457 N 0 0 0 0 0 0 | |
| 44091 0.3958 -0.1618 1.6184 C 0 0 0 0 0 0 | |
| 44092 0.7598 0.7821 0.5375 N 0 0 0 0 0 0 | |
| 44093 2.0834 1.2170 0.3390 C 0 0 0 0 0 0 | |
| 44094 2.4141 2.0844 -0.7231 C 0 0 0 0 0 0 | |
| 44095 3.7260 2.5251 -0.9601 C 0 0 0 0 0 0 | |
| 44096 4.7682 2.1000 -0.1390 C 0 0 0 0 0 0 | |
| 44097 4.4726 1.2466 0.9254 C 0 0 0 0 0 0 | |
| 44098 3.1534 0.8181 1.1575 C 0 0 0 0 0 0 | |
| 44099 -4.5612 -0.9046 2.9941 N 0 0 0 0 0 0 | |
| 44100 -5.9797 -4.2938 0.1909 N 0 0 0 0 0 0 | |
| 44101 6.1833 2.5287 -0.3577 C 0 0 0 0 0 0 | |
| 44102 7.0643 2.1923 0.4366 O 0 0 0 0 0 0 | |
| 44103 6.5060 3.3784 -1.5593 C 0 0 0 0 0 0 | |
| 44104 -0.2858 1.4038 -0.1224 C 0 0 0 0 0 0 | |
| 44105 -1.1962 1.9291 -0.7038 C 0 0 0 0 0 0 | |
| 44106 -1.3917 -3.6318 -0.9322 H 0 0 0 0 0 0 | |
| 44107 0.4618 -2.1423 -0.2618 H 0 0 0 0 0 0 | |
| 44108 1.2305 -0.8080 1.9107 H 0 0 0 0 0 0 | |
| 44109 0.0977 0.4074 2.5074 H 0 0 0 0 0 0 | |
| 44110 1.6487 2.4389 -1.4119 H 0 0 0 0 0 0 | |
| 44111 3.8944 3.1978 -1.7975 H 0 0 0 0 0 0 | |
| 44112 5.2618 0.9002 1.5912 H 0 0 0 0 0 0 | |
| 44113 3.0079 0.1654 2.0142 H 0 0 0 0 0 0 | |
| 44114 -3.8182 -0.5902 3.6113 H 0 0 0 0 0 0 | |
| 44115 -5.4931 -0.9793 3.3863 H 0 0 0 0 0 0 | |
| 44116 -5.8076 -4.9525 -0.5548 H 0 0 0 0 0 0 | |
| 44117 -6.9004 -4.2069 0.5937 H 0 0 0 0 0 0 | |
| 44118 7.5903 3.5085 -1.6209 H 0 0 0 0 0 0 | |
| 44119 6.0470 4.3648 -1.4568 H 0 0 0 0 0 0 | |
| 44120 6.1749 2.8856 -2.4773 H 0 0 0 0 0 0 | |
| 44121 -2.0006 2.3927 -1.2268 H 0 0 0 0 0 0 | |
| 44122 1 2 2 0 0 0 | |
| 44123 1 6 1 0 0 0 | |
| 44124 2 3 1 0 0 0 | |
| 44125 2 20 1 0 0 0 | |
| 44126 3 4 2 0 0 0 | |
| 44127 4 5 1 0 0 0 | |
| 44128 4 7 1 0 0 0 | |
| 44129 5 6 2 0 0 0 | |
| 44130 5 10 1 0 0 0 | |
| 44131 6 19 1 0 0 0 | |
| 44132 7 8 2 0 0 0 | |
| 44133 7 26 1 0 0 0 | |
| 44134 8 9 1 0 0 0 | |
| 44135 8 27 1 0 0 0 | |
| 44136 9 10 2 0 0 0 | |
| 44137 9 11 1 0 0 0 | |
| 44138 11 12 1 0 0 0 | |
| 44139 11 28 1 0 0 0 | |
| 44140 11 29 1 0 0 0 | |
| 44141 12 13 1 0 0 0 | |
| 44142 12 24 1 0 0 0 | |
| 44143 13 14 2 0 0 0 | |
| 44144 13 18 1 0 0 0 | |
| 44145 14 15 1 0 0 0 | |
| 44146 14 30 1 0 0 0 | |
| 44147 15 16 2 0 0 0 | |
| 44148 15 31 1 0 0 0 | |
| 44149 16 17 1 0 0 0 | |
| 44150 16 21 1 0 0 0 | |
| 44151 17 18 2 0 0 0 | |
| 44152 17 32 1 0 0 0 | |
| 44153 18 33 1 0 0 0 | |
| 44154 19 34 1 0 0 0 | |
| 44155 19 35 1 0 0 0 | |
| 44156 20 36 1 0 0 0 | |
| 44157 20 37 1 0 0 0 | |
| 44158 21 22 2 0 0 0 | |
| 44159 21 23 1 0 0 0 | |
| 44160 23 38 1 0 0 0 | |
| 44161 23 39 1 0 0 0 | |
| 44162 23 40 1 0 0 0 | |
| 44163 24 25 3 0 0 0 | |
| 44164 25 41 1 0 0 0 | |
| 44165 M END | |
| 44166 > <Name> | |
| 44167 21-42 | |
| 44168 | |
| 44169 > <Family> | |
| 44170 I.1 | |
| 44171 | |
| 44172 > <PC_uM> | |
| 44173 0.220000 | |
| 44174 | |
| 44175 > <TG_uM> | |
| 44176 0.020000 | |
| 44177 | |
| 44178 > <RL_uM> | |
| 44179 0.015000 | |
| 44180 | |
| 44181 > <set> | |
| 44182 1 | |
| 44183 | |
| 44184 $$$$ | |
| 44185 21-43 | |
| 44186 Cerius2 12180216033D 1 1.00000 | |
| 44187 Structure written by MMmdl. | |
| 44188 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 44189 -5.3545 0.9267 1.4176 N 0 0 0 0 0 0 | |
| 44190 -5.9385 -0.2495 1.1966 C 0 0 0 0 0 0 | |
| 44191 -5.3212 -1.3067 0.6709 N 0 0 0 0 0 0 | |
| 44192 -4.0241 -1.1671 0.3436 C 0 0 0 0 0 0 | |
| 44193 -3.2925 0.0081 0.5249 C 0 0 0 0 0 0 | |
| 44194 -4.0494 1.0361 1.0935 C 0 0 0 0 0 0 | |
| 44195 -3.3436 -2.2390 -0.2122 C 0 0 0 0 0 0 | |
| 44196 -1.9977 -2.1414 -0.5676 C 0 0 0 0 0 0 | |
| 44197 -1.3343 -0.9422 -0.3518 C 0 0 0 0 0 0 | |
| 44198 -1.9713 0.1303 0.1870 N 0 0 0 0 0 0 | |
| 44199 0.1362 -0.7975 -0.7330 C 0 0 0 0 0 0 | |
| 44200 1.0318 -0.5512 0.4192 N 0 0 0 0 0 0 | |
| 44201 2.1411 0.2765 0.3101 C 0 0 0 0 0 0 | |
| 44202 2.7288 0.5835 -0.9275 C 0 0 0 0 0 0 | |
| 44203 3.8541 1.4195 -1.0404 C 0 0 0 0 0 0 | |
| 44204 4.4342 1.9822 0.0969 C 0 0 0 0 0 0 | |
| 44205 3.8666 1.6895 1.3411 C 0 0 0 0 0 0 | |
| 44206 2.7442 0.8522 1.4395 C 0 0 0 0 0 0 | |
| 44207 -3.4912 2.2934 1.2960 N 0 0 0 0 0 0 | |
| 44208 -7.2509 -0.3821 1.5260 N 0 0 0 0 0 0 | |
| 44209 5.6319 2.8784 0.0438 C 0 0 0 0 0 0 | |
| 44210 6.0790 3.3402 1.1031 O 0 0 0 0 0 0 | |
| 44211 0.8064 -1.3041 1.6546 C 0 0 0 0 0 0 | |
| 44212 6.2457 3.1797 -1.3160 C 0 0 0 0 0 0 | |
| 44213 7.3339 4.0091 -1.2337 F 0 0 0 0 0 0 | |
| 44214 5.3796 3.8004 -2.1744 F 0 0 0 0 0 0 | |
| 44215 6.6893 2.0614 -1.9679 F 0 0 0 0 0 0 | |
| 44216 -3.8674 -3.1787 -0.3771 H 0 0 0 0 0 0 | |
| 44217 -1.4877 -2.9973 -1.0017 H 0 0 0 0 0 0 | |
| 44218 0.1656 0.0407 -1.4403 H 0 0 0 0 0 0 | |
| 44219 0.4844 -1.6886 -1.2689 H 0 0 0 0 0 0 | |
| 44220 2.3414 0.1554 -1.8508 H 0 0 0 0 0 0 | |
| 44221 4.2445 1.5972 -2.0395 H 0 0 0 0 0 0 | |
| 44222 4.2834 2.1083 2.2559 H 0 0 0 0 0 0 | |
| 44223 2.3395 0.6783 2.4355 H 0 0 0 0 0 0 | |
| 44224 -2.4907 2.3349 1.4686 H 0 0 0 0 0 0 | |
| 44225 -4.0732 2.9878 1.7505 H 0 0 0 0 0 0 | |
| 44226 -7.7206 -1.2614 1.3683 H 0 0 0 0 0 0 | |
| 44227 -7.7487 0.3991 1.9267 H 0 0 0 0 0 0 | |
| 44228 0.3125 -0.6741 2.4019 H 0 0 0 0 0 0 | |
| 44229 1.7484 -1.6812 2.0693 H 0 0 0 0 0 0 | |
| 44230 0.1795 -2.1854 1.4846 H 0 0 0 0 0 0 | |
| 44231 1 2 2 0 0 0 | |
| 44232 1 6 1 0 0 0 | |
| 44233 2 3 1 0 0 0 | |
| 44234 2 20 1 0 0 0 | |
| 44235 3 4 2 0 0 0 | |
| 44236 4 5 1 0 0 0 | |
| 44237 4 7 1 0 0 0 | |
| 44238 5 6 2 0 0 0 | |
| 44239 5 10 1 0 0 0 | |
| 44240 6 19 1 0 0 0 | |
| 44241 7 8 2 0 0 0 | |
| 44242 7 28 1 0 0 0 | |
| 44243 8 9 1 0 0 0 | |
| 44244 8 29 1 0 0 0 | |
| 44245 9 10 2 0 0 0 | |
| 44246 9 11 1 0 0 0 | |
| 44247 11 12 1 0 0 0 | |
| 44248 11 30 1 0 0 0 | |
| 44249 11 31 1 0 0 0 | |
| 44250 12 13 1 0 0 0 | |
| 44251 12 23 1 0 0 0 | |
| 44252 13 14 2 0 0 0 | |
| 44253 13 18 1 0 0 0 | |
| 44254 14 15 1 0 0 0 | |
| 44255 14 32 1 0 0 0 | |
| 44256 15 16 2 0 0 0 | |
| 44257 15 33 1 0 0 0 | |
| 44258 16 17 1 0 0 0 | |
| 44259 16 21 1 0 0 0 | |
| 44260 17 18 2 0 0 0 | |
| 44261 17 34 1 0 0 0 | |
| 44262 18 35 1 0 0 0 | |
| 44263 19 36 1 0 0 0 | |
| 44264 19 37 1 0 0 0 | |
| 44265 20 38 1 0 0 0 | |
| 44266 20 39 1 0 0 0 | |
| 44267 21 22 2 0 0 0 | |
| 44268 21 24 1 0 0 0 | |
| 44269 23 40 1 0 0 0 | |
| 44270 23 41 1 0 0 0 | |
| 44271 23 42 1 0 0 0 | |
| 44272 24 25 1 0 0 0 | |
| 44273 24 26 1 0 0 0 | |
| 44274 24 27 1 0 0 0 | |
| 44275 M END | |
| 44276 > <Name> | |
| 44277 21-43 | |
| 44278 | |
| 44279 > <Family> | |
| 44280 I.1 | |
| 44281 | |
| 44282 > <PC_uM> | |
| 44283 0.250000 | |
| 44284 | |
| 44285 > <TG_uM> | |
| 44286 0.046000 | |
| 44287 | |
| 44288 > <RL_uM> | |
| 44289 0.032000 | |
| 44290 | |
| 44291 > <set> | |
| 44292 0 | |
| 44293 | |
| 44294 $$$$ | |
| 44295 21-44 | |
| 44296 Cerius2 12180216033D 1 1.00000 | |
| 44297 Structure written by MMmdl. | |
| 44298 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 44299 -4.7489 1.1390 2.3584 N 0 0 0 0 0 0 | |
| 44300 -4.7188 -0.1215 2.7856 C 0 0 0 0 0 0 | |
| 44301 -3.9408 -1.0700 2.2670 N 0 0 0 0 0 0 | |
| 44302 -3.1406 -0.7231 1.2435 C 0 0 0 0 0 0 | |
| 44303 -3.0706 0.5618 0.7022 C 0 0 0 0 0 0 | |
| 44304 -3.9250 1.4655 1.3408 C 0 0 0 0 0 0 | |
| 44305 -2.3293 -1.6831 0.6620 C 0 0 0 0 0 0 | |
| 44306 -1.4912 -1.3747 -0.4097 C 0 0 0 0 0 0 | |
| 44307 -1.4634 -0.0731 -0.8888 C 0 0 0 0 0 0 | |
| 44308 -2.2488 0.8926 -0.3435 N 0 0 0 0 0 0 | |
| 44309 -0.5949 0.3071 -2.0805 C 0 0 0 0 0 0 | |
| 44310 0.8175 -0.0944 -1.9319 N 0 0 0 0 0 0 | |
| 44311 1.7220 0.6082 -1.1190 C 0 0 0 0 0 0 | |
| 44312 3.0670 0.2068 -0.9981 C 0 0 0 0 0 0 | |
| 44313 3.9959 0.9013 -0.2044 C 0 0 0 0 0 0 | |
| 44314 3.6065 2.0374 0.5040 C 0 0 0 0 0 0 | |
| 44315 2.2735 2.4494 0.4142 C 0 0 0 0 0 0 | |
| 44316 1.3551 1.7477 -0.3845 C 0 0 0 0 0 0 | |
| 44317 -4.0293 2.7771 0.8911 N 0 0 0 0 0 0 | |
| 44318 -5.5394 -0.4664 3.8128 N 0 0 0 0 0 0 | |
| 44319 4.5500 2.8296 1.3516 C 0 0 0 0 0 0 | |
| 44320 4.0878 3.6829 2.1210 O 0 0 0 0 0 0 | |
| 44321 1.2135 -1.1926 -2.6706 C 0 0 0 0 0 0 | |
| 44322 1.5397 -2.1537 -3.3123 C 0 0 0 0 0 0 | |
| 44323 6.0392 2.5380 1.2292 C 0 0 0 0 0 0 | |
| 44324 6.8141 3.4546 1.8909 F 0 0 0 0 0 0 | |
| 44325 6.4921 2.5434 -0.0618 F 0 0 0 0 0 0 | |
| 44326 6.3895 1.3219 1.7490 F 0 0 0 0 0 0 | |
| 44327 -2.3483 -2.7026 1.0415 H 0 0 0 0 0 0 | |
| 44328 -0.8750 -2.1522 -0.8524 H 0 0 0 0 0 0 | |
| 44329 -0.6656 1.3847 -2.2718 H 0 0 0 0 0 0 | |
| 44330 -1.0397 -0.1675 -2.9665 H 0 0 0 0 0 0 | |
| 44331 3.4343 -0.6715 -1.5279 H 0 0 0 0 0 0 | |
| 44332 5.0118 0.5139 -0.1670 H 0 0 0 0 0 0 | |
| 44333 1.9251 3.3273 0.9567 H 0 0 0 0 0 0 | |
| 44334 0.3388 2.1342 -0.4075 H 0 0 0 0 0 0 | |
| 44335 -3.2075 3.1892 0.4589 H 0 0 0 0 0 0 | |
| 44336 -4.6355 3.3956 1.4183 H 0 0 0 0 0 0 | |
| 44337 -5.5477 -1.4173 4.1511 H 0 0 0 0 0 0 | |
| 44338 -6.1491 0.2272 4.2196 H 0 0 0 0 0 0 | |
| 44339 1.8301 -3.0099 -3.8767 H 0 0 0 0 0 0 | |
| 44340 1 2 2 0 0 0 | |
| 44341 1 6 1 0 0 0 | |
| 44342 2 3 1 0 0 0 | |
| 44343 2 20 1 0 0 0 | |
| 44344 3 4 2 0 0 0 | |
| 44345 4 5 1 0 0 0 | |
| 44346 4 7 1 0 0 0 | |
| 44347 5 6 2 0 0 0 | |
| 44348 5 10 1 0 0 0 | |
| 44349 6 19 1 0 0 0 | |
| 44350 7 8 2 0 0 0 | |
| 44351 7 29 1 0 0 0 | |
| 44352 8 9 1 0 0 0 | |
| 44353 8 30 1 0 0 0 | |
| 44354 9 10 2 0 0 0 | |
| 44355 9 11 1 0 0 0 | |
| 44356 11 12 1 0 0 0 | |
| 44357 11 31 1 0 0 0 | |
| 44358 11 32 1 0 0 0 | |
| 44359 12 13 1 0 0 0 | |
| 44360 12 23 1 0 0 0 | |
| 44361 13 14 2 0 0 0 | |
| 44362 13 18 1 0 0 0 | |
| 44363 14 15 1 0 0 0 | |
| 44364 14 33 1 0 0 0 | |
| 44365 15 16 2 0 0 0 | |
| 44366 15 34 1 0 0 0 | |
| 44367 16 17 1 0 0 0 | |
| 44368 16 21 1 0 0 0 | |
| 44369 17 18 2 0 0 0 | |
| 44370 17 35 1 0 0 0 | |
| 44371 18 36 1 0 0 0 | |
| 44372 19 37 1 0 0 0 | |
| 44373 19 38 1 0 0 0 | |
| 44374 20 39 1 0 0 0 | |
| 44375 20 40 1 0 0 0 | |
| 44376 21 22 2 0 0 0 | |
| 44377 21 25 1 0 0 0 | |
| 44378 23 24 3 0 0 0 | |
| 44379 24 41 1 0 0 0 | |
| 44380 25 26 1 0 0 0 | |
| 44381 25 27 1 0 0 0 | |
| 44382 25 28 1 0 0 0 | |
| 44383 M END | |
| 44384 > <Name> | |
| 44385 21-44 | |
| 44386 | |
| 44387 > <Family> | |
| 44388 I.1 | |
| 44389 | |
| 44390 > <PC_uM> | |
| 44391 0.120000 | |
| 44392 | |
| 44393 > <TG_uM> | |
| 44394 0.054000 | |
| 44395 | |
| 44396 > <RL_uM> | |
| 44397 0.007500 | |
| 44398 | |
| 44399 > <set> | |
| 44400 0 | |
| 44401 | |
| 44402 $$$$ | |
| 44403 22-4 | |
| 44404 Cerius2 12180216033D 1 1.00000 | |
| 44405 Structure written by MMmdl. | |
| 44406 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 44407 -3.5023 -0.2029 2.5087 N 0 0 0 0 0 0 | |
| 44408 -3.8888 -1.4733 2.4114 C 0 0 0 0 0 0 | |
| 44409 -3.1388 -2.4485 1.9001 N 0 0 0 0 0 0 | |
| 44410 -1.9176 -2.1166 1.4473 C 0 0 0 0 0 0 | |
| 44411 -1.3911 -0.8232 1.4861 C 0 0 0 0 0 0 | |
| 44412 -2.2659 0.1011 2.0610 C 0 0 0 0 0 0 | |
| 44413 -1.1062 -3.0966 0.8989 C 0 0 0 0 0 0 | |
| 44414 0.1634 -2.7931 0.4048 C 0 0 0 0 0 0 | |
| 44415 0.6027 -1.4836 0.4715 C 0 0 0 0 0 0 | |
| 44416 -0.1475 -0.5016 1.0157 N 0 0 0 0 0 0 | |
| 44417 -1.9209 1.4454 2.1378 N 0 0 0 0 0 0 | |
| 44418 -5.1309 -1.7983 2.8585 N 0 0 0 0 0 0 | |
| 44419 2.2202 -1.0658 -0.1483 S 0 0 0 0 0 0 | |
| 44420 1.8888 0.4792 -0.9991 C 0 0 0 0 0 0 | |
| 44421 1.1191 0.4492 -2.1735 C 0 0 0 0 0 0 | |
| 44422 0.8557 1.6228 -2.8781 C 0 0 0 0 0 0 | |
| 44423 1.3612 2.8342 -2.4170 C 0 0 0 0 0 0 | |
| 44424 2.1358 2.8768 -1.2547 C 0 0 0 0 0 0 | |
| 44425 2.4164 1.7044 -0.5418 C 0 0 0 0 0 0 | |
| 44426 3.1809 1.6630 0.5981 O 0 0 0 0 0 0 | |
| 44427 3.8396 2.8657 0.9879 C 0 0 0 0 0 0 | |
| 44428 -1.4639 -4.1230 0.8468 H 0 0 0 0 0 0 | |
| 44429 0.7806 -3.5764 -0.0251 H 0 0 0 0 0 0 | |
| 44430 -0.9328 1.6712 2.2069 H 0 0 0 0 0 0 | |
| 44431 -2.5764 2.0633 2.6019 H 0 0 0 0 0 0 | |
| 44432 -5.4557 -2.7516 2.7902 H 0 0 0 0 0 0 | |
| 44433 -5.7268 -1.0815 3.2458 H 0 0 0 0 0 0 | |
| 44434 0.7191 -0.4901 -2.5521 H 0 0 0 0 0 0 | |
| 44435 0.2579 1.5920 -3.7871 H 0 0 0 0 0 0 | |
| 44436 1.1556 3.7529 -2.9645 H 0 0 0 0 0 0 | |
| 44437 2.5052 3.8474 -0.9348 H 0 0 0 0 0 0 | |
| 44438 4.4719 2.6333 1.8500 H 0 0 0 0 0 0 | |
| 44439 3.1154 3.6257 1.2986 H 0 0 0 0 0 0 | |
| 44440 4.4908 3.2371 0.1897 H 0 0 0 0 0 0 | |
| 44441 1 2 2 0 0 0 | |
| 44442 1 6 1 0 0 0 | |
| 44443 2 3 1 0 0 0 | |
| 44444 2 12 1 0 0 0 | |
| 44445 3 4 2 0 0 0 | |
| 44446 4 5 1 0 0 0 | |
| 44447 4 7 1 0 0 0 | |
| 44448 5 6 2 0 0 0 | |
| 44449 5 10 1 0 0 0 | |
| 44450 6 11 1 0 0 0 | |
| 44451 7 8 2 0 0 0 | |
| 44452 7 22 1 0 0 0 | |
| 44453 8 9 1 0 0 0 | |
| 44454 8 23 1 0 0 0 | |
| 44455 9 10 2 0 0 0 | |
| 44456 9 13 1 0 0 0 | |
| 44457 11 24 1 0 0 0 | |
| 44458 11 25 1 0 0 0 | |
| 44459 12 26 1 0 0 0 | |
| 44460 12 27 1 0 0 0 | |
| 44461 13 14 1 0 0 0 | |
| 44462 14 15 2 0 0 0 | |
| 44463 14 19 1 0 0 0 | |
| 44464 15 16 1 0 0 0 | |
| 44465 15 28 1 0 0 0 | |
| 44466 16 17 2 0 0 0 | |
| 44467 16 29 1 0 0 0 | |
| 44468 17 18 1 0 0 0 | |
| 44469 17 30 1 0 0 0 | |
| 44470 18 19 2 0 0 0 | |
| 44471 18 31 1 0 0 0 | |
| 44472 19 20 1 0 0 0 | |
| 44473 20 21 1 0 0 0 | |
| 44474 21 32 1 0 0 0 | |
| 44475 21 33 1 0 0 0 | |
| 44476 21 34 1 0 0 0 | |
| 44477 M END | |
| 44478 > <Name> | |
| 44479 22-4 | |
| 44480 | |
| 44481 > <Family> | |
| 44482 I.1 | |
| 44483 | |
| 44484 > <PC_uM> | |
| 44485 2.200000 | |
| 44486 | |
| 44487 > <TG_uM> | |
| 44488 0.058000 | |
| 44489 | |
| 44490 > <RL_uM> | |
| 44491 0.230000 | |
| 44492 | |
| 44493 > <set> | |
| 44494 1 | |
| 44495 | |
| 44496 $$$$ | |
| 44497 22-5 | |
| 44498 Cerius2 12180216033D 1 1.00000 | |
| 44499 Structure written by MMmdl. | |
| 44500 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 44501 -3.0418 -0.8299 3.1195 N 0 0 0 0 0 0 | |
| 44502 -3.1480 -2.1502 2.9820 C 0 0 0 0 0 0 | |
| 44503 -2.1209 -2.9645 2.7431 N 0 0 0 0 0 0 | |
| 44504 -0.9028 -2.4073 2.6310 C 0 0 0 0 0 0 | |
| 44505 -0.6527 -1.0381 2.7532 C 0 0 0 0 0 0 | |
| 44506 -1.8068 -0.2971 3.0169 C 0 0 0 0 0 0 | |
| 44507 0.1951 -3.2154 2.3801 C 0 0 0 0 0 0 | |
| 44508 1.4765 -2.6782 2.2544 C 0 0 0 0 0 0 | |
| 44509 1.6320 -1.3105 2.3815 C 0 0 0 0 0 0 | |
| 44510 0.5933 -0.4865 2.6381 N 0 0 0 0 0 0 | |
| 44511 -1.7474 1.0876 3.1221 N 0 0 0 0 0 0 | |
| 44512 -4.3844 -2.7050 3.0899 N 0 0 0 0 0 0 | |
| 44513 3.2480 -0.5769 2.2453 S 0 0 0 0 0 0 | |
| 44514 3.0224 0.4574 0.8117 C 0 0 0 0 0 0 | |
| 44515 2.8786 -0.1005 -0.4611 C 0 0 0 0 0 0 | |
| 44516 2.7235 0.7267 -1.5780 C 0 0 0 0 0 0 | |
| 44517 2.7175 2.1171 -1.4407 C 0 0 0 0 0 0 | |
| 44518 2.8690 2.6757 -0.1718 C 0 0 0 0 0 0 | |
| 44519 3.0240 1.8485 0.9483 C 0 0 0 0 0 0 | |
| 44520 2.5605 2.8092 -2.6096 O 0 0 0 0 0 0 | |
| 44521 2.5686 4.2332 -2.5182 C 0 0 0 0 0 0 | |
| 44522 0.0590 -4.2903 2.2797 H 0 0 0 0 0 0 | |
| 44523 2.3225 -3.3298 2.0587 H 0 0 0 0 0 0 | |
| 44524 -0.8782 1.4939 3.4557 H 0 0 0 0 0 0 | |
| 44525 -2.6079 1.5687 3.3575 H 0 0 0 0 0 0 | |
| 44526 -4.4973 -3.7024 2.9849 H 0 0 0 0 0 0 | |
| 44527 -5.1841 -2.1152 3.2666 H 0 0 0 0 0 0 | |
| 44528 2.8887 -1.1796 -0.6017 H 0 0 0 0 0 0 | |
| 44529 2.6105 0.2759 -2.5627 H 0 0 0 0 0 0 | |
| 44530 2.8727 3.7506 -0.0116 H 0 0 0 0 0 0 | |
| 44531 3.1421 2.3070 1.9290 H 0 0 0 0 0 0 | |
| 44532 2.4398 4.6322 -3.5290 H 0 0 0 0 0 0 | |
| 44533 3.5276 4.5977 -2.1351 H 0 0 0 0 0 0 | |
| 44534 1.7333 4.5925 -1.9084 H 0 0 0 0 0 0 | |
| 44535 1 2 2 0 0 0 | |
| 44536 1 6 1 0 0 0 | |
| 44537 2 3 1 0 0 0 | |
| 44538 2 12 1 0 0 0 | |
| 44539 3 4 2 0 0 0 | |
| 44540 4 5 1 0 0 0 | |
| 44541 4 7 1 0 0 0 | |
| 44542 5 6 2 0 0 0 | |
| 44543 5 10 1 0 0 0 | |
| 44544 6 11 1 0 0 0 | |
| 44545 7 8 2 0 0 0 | |
| 44546 7 22 1 0 0 0 | |
| 44547 8 9 1 0 0 0 | |
| 44548 8 23 1 0 0 0 | |
| 44549 9 10 2 0 0 0 | |
| 44550 9 13 1 0 0 0 | |
| 44551 11 24 1 0 0 0 | |
| 44552 11 25 1 0 0 0 | |
| 44553 12 26 1 0 0 0 | |
| 44554 12 27 1 0 0 0 | |
| 44555 13 14 1 0 0 0 | |
| 44556 14 15 2 0 0 0 | |
| 44557 14 19 1 0 0 0 | |
| 44558 15 16 1 0 0 0 | |
| 44559 15 28 1 0 0 0 | |
| 44560 16 17 2 0 0 0 | |
| 44561 16 29 1 0 0 0 | |
| 44562 17 18 1 0 0 0 | |
| 44563 17 20 1 0 0 0 | |
| 44564 18 19 2 0 0 0 | |
| 44565 18 30 1 0 0 0 | |
| 44566 19 31 1 0 0 0 | |
| 44567 20 21 1 0 0 0 | |
| 44568 21 32 1 0 0 0 | |
| 44569 21 33 1 0 0 0 | |
| 44570 21 34 1 0 0 0 | |
| 44571 M END | |
| 44572 > <Name> | |
| 44573 22-5 | |
| 44574 | |
| 44575 > <Family> | |
| 44576 I.1 | |
| 44577 | |
| 44578 > <PC_uM> | |
| 44579 0.700000 | |
| 44580 | |
| 44581 > <TG_uM> | |
| 44582 0.045000 | |
| 44583 | |
| 44584 > <RL_uM> | |
| 44585 0.075000 | |
| 44586 | |
| 44587 > <set> | |
| 44588 1 | |
| 44589 | |
| 44590 $$$$ | |
| 44591 22-6 | |
| 44592 Cerius2 12180216033D 1 1.00000 | |
| 44593 Structure written by MMmdl. | |
| 44594 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 44595 -4.7169 0.9816 1.9917 N 0 0 0 0 0 0 | |
| 44596 -5.0998 0.0763 1.0933 C 0 0 0 0 0 0 | |
| 44597 -4.3405 -0.3458 0.0826 N 0 0 0 0 0 0 | |
| 44598 -3.1064 0.1777 -0.0249 C 0 0 0 0 0 0 | |
| 44599 -2.5821 1.1323 0.8497 C 0 0 0 0 0 0 | |
| 44600 -3.4811 1.5026 1.8522 C 0 0 0 0 0 0 | |
| 44601 -2.2777 -0.2341 -1.0568 C 0 0 0 0 0 0 | |
| 44602 -0.9899 0.2828 -1.2020 C 0 0 0 0 0 0 | |
| 44603 -0.5475 1.2196 -0.2849 C 0 0 0 0 0 0 | |
| 44604 -1.3247 1.6571 0.7286 N 0 0 0 0 0 0 | |
| 44605 -3.1049 2.4110 2.8352 N 0 0 0 0 0 0 | |
| 44606 -6.3457 -0.4545 1.2138 N 0 0 0 0 0 0 | |
| 44607 1.0782 1.9349 -0.3994 S 0 0 0 0 0 0 | |
| 44608 2.1043 0.4973 -0.1499 C 0 0 0 0 0 0 | |
| 44609 2.0492 -0.2332 1.0419 C 0 0 0 0 0 0 | |
| 44610 2.8526 -1.3668 1.2257 C 0 0 0 0 0 0 | |
| 44611 3.7331 -1.7772 0.2234 C 0 0 0 0 0 0 | |
| 44612 3.8119 -1.0143 -0.9514 C 0 0 0 0 0 0 | |
| 44613 2.9954 0.1027 -1.1493 C 0 0 0 0 0 0 | |
| 44614 4.5477 -2.8763 0.2877 O 0 0 0 0 0 0 | |
| 44615 4.4331 -3.6991 1.4469 C 0 0 0 0 0 0 | |
| 44616 4.6519 -1.3923 -1.9717 O 0 0 0 0 0 0 | |
| 44617 5.9170 -0.7355 -1.8245 C 0 0 0 0 0 0 | |
| 44618 -2.6360 -0.9738 -1.7701 H 0 0 0 0 0 0 | |
| 44619 -0.3602 -0.0509 -2.0211 H 0 0 0 0 0 0 | |
| 44620 -2.4171 3.1144 2.5811 H 0 0 0 0 0 0 | |
| 44621 -3.8127 2.6759 3.5107 H 0 0 0 0 0 0 | |
| 44622 -6.6613 -1.1489 0.5526 H 0 0 0 0 0 0 | |
| 44623 -6.9445 -0.1617 1.9716 H 0 0 0 0 0 0 | |
| 44624 1.3758 0.0666 1.8439 H 0 0 0 0 0 0 | |
| 44625 2.7598 -1.9030 2.1665 H 0 0 0 0 0 0 | |
| 44626 3.0606 0.6546 -2.0845 H 0 0 0 0 0 0 | |
| 44627 5.1091 -4.5498 1.3178 H 0 0 0 0 0 0 | |
| 44628 3.4174 -4.0936 1.5537 H 0 0 0 0 0 0 | |
| 44629 4.7462 -3.1557 2.3443 H 0 0 0 0 0 0 | |
| 44630 6.5589 -1.0588 -2.6492 H 0 0 0 0 0 0 | |
| 44631 6.4026 -1.0173 -0.8839 H 0 0 0 0 0 0 | |
| 44632 5.8060 0.3527 -1.8864 H 0 0 0 0 0 0 | |
| 44633 1 2 2 0 0 0 | |
| 44634 1 6 1 0 0 0 | |
| 44635 2 3 1 0 0 0 | |
| 44636 2 12 1 0 0 0 | |
| 44637 3 4 2 0 0 0 | |
| 44638 4 5 1 0 0 0 | |
| 44639 4 7 1 0 0 0 | |
| 44640 5 6 2 0 0 0 | |
| 44641 5 10 1 0 0 0 | |
| 44642 6 11 1 0 0 0 | |
| 44643 7 8 2 0 0 0 | |
| 44644 7 24 1 0 0 0 | |
| 44645 8 9 1 0 0 0 | |
| 44646 8 25 1 0 0 0 | |
| 44647 9 10 2 0 0 0 | |
| 44648 9 13 1 0 0 0 | |
| 44649 11 26 1 0 0 0 | |
| 44650 11 27 1 0 0 0 | |
| 44651 12 28 1 0 0 0 | |
| 44652 12 29 1 0 0 0 | |
| 44653 13 14 1 0 0 0 | |
| 44654 14 15 2 0 0 0 | |
| 44655 14 19 1 0 0 0 | |
| 44656 15 16 1 0 0 0 | |
| 44657 15 30 1 0 0 0 | |
| 44658 16 17 2 0 0 0 | |
| 44659 16 31 1 0 0 0 | |
| 44660 17 18 1 0 0 0 | |
| 44661 17 20 1 0 0 0 | |
| 44662 18 19 2 0 0 0 | |
| 44663 18 22 1 0 0 0 | |
| 44664 19 32 1 0 0 0 | |
| 44665 20 21 1 0 0 0 | |
| 44666 21 33 1 0 0 0 | |
| 44667 21 34 1 0 0 0 | |
| 44668 21 35 1 0 0 0 | |
| 44669 22 23 1 0 0 0 | |
| 44670 23 36 1 0 0 0 | |
| 44671 23 37 1 0 0 0 | |
| 44672 23 38 1 0 0 0 | |
| 44673 M END | |
| 44674 > <Name> | |
| 44675 22-6 | |
| 44676 | |
| 44677 > <Family> | |
| 44678 I.1 | |
| 44679 | |
| 44680 > <PC_uM> | |
| 44681 0.086000 | |
| 44682 | |
| 44683 > <TG_uM> | |
| 44684 0.019000 | |
| 44685 | |
| 44686 > <RL_uM> | |
| 44687 0.018000 | |
| 44688 | |
| 44689 > <set> | |
| 44690 0 | |
| 44691 | |
| 44692 $$$$ | |
| 44693 22-7 | |
| 44694 Cerius2 12180216033D 1 1.00000 | |
| 44695 Structure written by MMmdl. | |
| 44696 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 44697 -4.2565 -0.6959 2.1831 N 0 0 0 0 0 0 | |
| 44698 -4.4077 -1.9680 1.8190 C 0 0 0 0 0 0 | |
| 44699 -3.4205 -2.7436 1.3717 N 0 0 0 0 0 0 | |
| 44700 -2.1952 -2.1989 1.2835 C 0 0 0 0 0 0 | |
| 44701 -1.8999 -0.8767 1.6367 C 0 0 0 0 0 0 | |
| 44702 -3.0154 -0.1752 2.0999 C 0 0 0 0 0 0 | |
| 44703 -1.1388 -2.9729 0.8168 C 0 0 0 0 0 0 | |
| 44704 0.1529 -2.4576 0.7062 C 0 0 0 0 0 0 | |
| 44705 0.3395 -1.1421 1.0754 C 0 0 0 0 0 0 | |
| 44706 -0.6482 -0.3342 1.5447 N 0 0 0 0 0 0 | |
| 44707 -2.9085 1.1675 2.4438 N 0 0 0 0 0 0 | |
| 44708 -5.6500 -2.5130 1.9072 N 0 0 0 0 0 0 | |
| 44709 1.9963 0.8592 -0.2801 C 0 0 0 0 0 0 | |
| 44710 0.8992 1.0141 -1.1392 C 0 0 0 0 0 0 | |
| 44711 0.9350 1.9797 -2.1442 C 0 0 0 0 0 0 | |
| 44712 2.0601 2.7844 -2.2935 C 0 0 0 0 0 0 | |
| 44713 3.1573 2.6271 -1.4413 C 0 0 0 0 0 0 | |
| 44714 3.1412 1.6626 -0.4258 C 0 0 0 0 0 0 | |
| 44715 4.1821 1.4433 0.4367 O 0 0 0 0 0 0 | |
| 44716 5.3456 2.2576 0.2926 C 0 0 0 0 0 0 | |
| 44717 1.9573 -0.3738 1.0042 S 0 0 0 0 0 0 | |
| 44718 2.9137 -1.4070 0.6094 O 0 0 0 0 0 0 | |
| 44719 2.1486 0.3079 2.2838 O 0 0 0 0 0 0 | |
| 44720 -1.3208 -4.0076 0.5316 H 0 0 0 0 0 0 | |
| 44721 0.9662 -3.0763 0.3437 H 0 0 0 0 0 0 | |
| 44722 -2.0127 1.4878 2.8002 H 0 0 0 0 0 0 | |
| 44723 -3.7411 1.6139 2.8113 H 0 0 0 0 0 0 | |
| 44724 -5.7955 -3.4751 1.6390 H 0 0 0 0 0 0 | |
| 44725 -6.4199 -1.9537 2.2435 H 0 0 0 0 0 0 | |
| 44726 0.0074 0.4003 -1.0525 H 0 0 0 0 0 0 | |
| 44727 0.0838 2.1041 -2.8119 H 0 0 0 0 0 0 | |
| 44728 2.0880 3.5386 -3.0787 H 0 0 0 0 0 0 | |
| 44729 4.0123 3.2786 -1.6046 H 0 0 0 0 0 0 | |
| 44730 6.0626 1.9491 1.0594 H 0 0 0 0 0 0 | |
| 44731 5.1102 3.3134 0.4615 H 0 0 0 0 0 0 | |
| 44732 5.8148 2.1030 -0.6844 H 0 0 0 0 0 0 | |
| 44733 1 2 2 0 0 0 | |
| 44734 1 6 1 0 0 0 | |
| 44735 2 3 1 0 0 0 | |
| 44736 2 12 1 0 0 0 | |
| 44737 3 4 2 0 0 0 | |
| 44738 4 5 1 0 0 0 | |
| 44739 4 7 1 0 0 0 | |
| 44740 5 6 2 0 0 0 | |
| 44741 5 10 1 0 0 0 | |
| 44742 6 11 1 0 0 0 | |
| 44743 7 8 2 0 0 0 | |
| 44744 7 24 1 0 0 0 | |
| 44745 8 9 1 0 0 0 | |
| 44746 8 25 1 0 0 0 | |
| 44747 9 10 2 0 0 0 | |
| 44748 9 21 1 0 0 0 | |
| 44749 11 26 1 0 0 0 | |
| 44750 11 27 1 0 0 0 | |
| 44751 12 28 1 0 0 0 | |
| 44752 12 29 1 0 0 0 | |
| 44753 13 14 2 0 0 0 | |
| 44754 13 18 1 0 0 0 | |
| 44755 13 21 1 0 0 0 | |
| 44756 14 15 1 0 0 0 | |
| 44757 14 30 1 0 0 0 | |
| 44758 15 16 2 0 0 0 | |
| 44759 15 31 1 0 0 0 | |
| 44760 16 17 1 0 0 0 | |
| 44761 16 32 1 0 0 0 | |
| 44762 17 18 2 0 0 0 | |
| 44763 17 33 1 0 0 0 | |
| 44764 18 19 1 0 0 0 | |
| 44765 19 20 1 0 0 0 | |
| 44766 20 34 1 0 0 0 | |
| 44767 20 35 1 0 0 0 | |
| 44768 20 36 1 0 0 0 | |
| 44769 21 22 2 0 0 0 | |
| 44770 21 23 2 0 0 0 | |
| 44771 M END | |
| 44772 > <Name> | |
| 44773 22-7 | |
| 44774 | |
| 44775 > <Family> | |
| 44776 I.1 | |
| 44777 | |
| 44778 > <PC_uM> | |
| 44779 3.200000 | |
| 44780 | |
| 44781 > <TG_uM> | |
| 44782 0.210000 | |
| 44783 | |
| 44784 > <RL_uM> | |
| 44785 1.400000 | |
| 44786 | |
| 44787 > <set> | |
| 44788 2 | |
| 44789 | |
| 44790 $$$$ | |
| 44791 22-8 | |
| 44792 Cerius2 12180216033D 1 1.00000 | |
| 44793 Structure written by MMmdl. | |
| 44794 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 44795 -5.0324 0.7446 1.0204 N 0 0 0 0 0 0 | |
| 44796 -5.1256 -0.4397 0.4185 C 0 0 0 0 0 0 | |
| 44797 -4.0998 -1.0804 -0.1410 N 0 0 0 0 0 0 | |
| 44798 -2.8948 -0.4876 -0.0881 C 0 0 0 0 0 0 | |
| 44799 -2.6601 0.7549 0.5114 C 0 0 0 0 0 0 | |
| 44800 -3.8164 1.3270 1.0479 C 0 0 0 0 0 0 | |
| 44801 -1.7975 -1.1250 -0.6556 C 0 0 0 0 0 0 | |
| 44802 -0.5230 -0.5561 -0.6297 C 0 0 0 0 0 0 | |
| 44803 -0.3944 0.6714 -0.0153 C 0 0 0 0 0 0 | |
| 44804 -1.4286 1.3473 0.5566 N 0 0 0 0 0 0 | |
| 44805 -3.7534 2.5400 1.7244 N 0 0 0 0 0 0 | |
| 44806 -6.3458 -1.0373 0.3722 N 0 0 0 0 0 0 | |
| 44807 2.4906 0.3836 -0.2801 C 0 0 0 0 0 0 | |
| 44808 2.9427 -0.5017 0.7031 C 0 0 0 0 0 0 | |
| 44809 3.9889 -1.3866 0.4158 C 0 0 0 0 0 0 | |
| 44810 4.5878 -1.3820 -0.8462 C 0 0 0 0 0 0 | |
| 44811 4.1337 -0.4836 -1.8183 C 0 0 0 0 0 0 | |
| 44812 3.0900 0.4036 -1.5408 C 0 0 0 0 0 0 | |
| 44813 5.6140 -2.1911 -1.2503 O 0 0 0 0 0 0 | |
| 44814 6.1064 -3.1298 -0.2949 C 0 0 0 0 0 0 | |
| 44815 1.1735 1.5230 0.1033 S 0 0 0 0 0 0 | |
| 44816 1.3680 1.9182 1.4979 O 0 0 0 0 0 0 | |
| 44817 1.1792 2.5648 -0.9221 O 0 0 0 0 0 0 | |
| 44818 -1.9333 -2.0935 -1.1344 H 0 0 0 0 0 0 | |
| 44819 0.3108 -1.0750 -1.0869 H 0 0 0 0 0 0 | |
| 44820 -3.0372 3.1997 1.4346 H 0 0 0 0 0 0 | |
| 44821 -4.6306 2.9248 2.0563 H 0 0 0 0 0 0 | |
| 44822 -6.4471 -1.9357 -0.0764 H 0 0 0 0 0 0 | |
| 44823 -7.1440 -0.5797 0.7872 H 0 0 0 0 0 0 | |
| 44824 2.4903 -0.5153 1.6930 H 0 0 0 0 0 0 | |
| 44825 4.3113 -2.0634 1.2029 H 0 0 0 0 0 0 | |
| 44826 4.5964 -0.4697 -2.8040 H 0 0 0 0 0 0 | |
| 44827 2.7576 1.0939 -2.3129 H 0 0 0 0 0 0 | |
| 44828 6.9125 -3.6965 -0.7704 H 0 0 0 0 0 0 | |
| 44829 5.3255 -3.8398 -0.0030 H 0 0 0 0 0 0 | |
| 44830 6.5267 -2.6187 0.5775 H 0 0 0 0 0 0 | |
| 44831 1 2 2 0 0 0 | |
| 44832 1 6 1 0 0 0 | |
| 44833 2 3 1 0 0 0 | |
| 44834 2 12 1 0 0 0 | |
| 44835 3 4 2 0 0 0 | |
| 44836 4 5 1 0 0 0 | |
| 44837 4 7 1 0 0 0 | |
| 44838 5 6 2 0 0 0 | |
| 44839 5 10 1 0 0 0 | |
| 44840 6 11 1 0 0 0 | |
| 44841 7 8 2 0 0 0 | |
| 44842 7 24 1 0 0 0 | |
| 44843 8 9 1 0 0 0 | |
| 44844 8 25 1 0 0 0 | |
| 44845 9 10 2 0 0 0 | |
| 44846 9 21 1 0 0 0 | |
| 44847 11 26 1 0 0 0 | |
| 44848 11 27 1 0 0 0 | |
| 44849 12 28 1 0 0 0 | |
| 44850 12 29 1 0 0 0 | |
| 44851 13 14 2 0 0 0 | |
| 44852 13 18 1 0 0 0 | |
| 44853 13 21 1 0 0 0 | |
| 44854 14 15 1 0 0 0 | |
| 44855 14 30 1 0 0 0 | |
| 44856 15 16 2 0 0 0 | |
| 44857 15 31 1 0 0 0 | |
| 44858 16 17 1 0 0 0 | |
| 44859 16 19 1 0 0 0 | |
| 44860 17 18 2 0 0 0 | |
| 44861 17 32 1 0 0 0 | |
| 44862 18 33 1 0 0 0 | |
| 44863 19 20 1 0 0 0 | |
| 44864 20 34 1 0 0 0 | |
| 44865 20 35 1 0 0 0 | |
| 44866 20 36 1 0 0 0 | |
| 44867 21 22 2 0 0 0 | |
| 44868 21 23 2 0 0 0 | |
| 44869 M END | |
| 44870 > <Name> | |
| 44871 22-8 | |
| 44872 | |
| 44873 > <Family> | |
| 44874 I.1 | |
| 44875 | |
| 44876 > <PC_uM> | |
| 44877 10.500000 | |
| 44878 | |
| 44879 > <TG_uM> | |
| 44880 1.000000 | |
| 44881 | |
| 44882 > <RL_uM> | |
| 44883 2.000000 | |
| 44884 | |
| 44885 > <set> | |
| 44886 1 | |
| 44887 | |
| 44888 $$$$ | |
| 44889 22-9 | |
| 44890 Cerius2 12180216033D 1 1.00000 | |
| 44891 Structure written by MMmdl. | |
| 44892 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 44893 -3.3488 -0.9003 2.6940 N 0 0 0 0 0 0 | |
| 44894 -3.5394 -2.2157 2.6091 C 0 0 0 0 0 0 | |
| 44895 -2.5627 -3.1064 2.4328 N 0 0 0 0 0 0 | |
| 44896 -1.3069 -2.6372 2.3297 C 0 0 0 0 0 0 | |
| 44897 -0.9715 -1.2798 2.4028 C 0 0 0 0 0 0 | |
| 44898 -2.0797 -0.4542 2.6028 C 0 0 0 0 0 0 | |
| 44899 -0.2592 -3.5302 2.1324 C 0 0 0 0 0 0 | |
| 44900 1.0606 -3.0931 2.0100 C 0 0 0 0 0 0 | |
| 44901 1.2836 -1.7357 2.0981 C 0 0 0 0 0 0 | |
| 44902 0.3076 -0.8108 2.2926 N 0 0 0 0 0 0 | |
| 44903 -1.9279 0.9266 2.6461 N 0 0 0 0 0 0 | |
| 44904 -4.8140 -2.6789 2.7058 N 0 0 0 0 0 0 | |
| 44905 2.8074 0.2323 0.6801 C 0 0 0 0 0 0 | |
| 44906 2.7459 -0.1237 -0.6713 C 0 0 0 0 0 0 | |
| 44907 2.6550 0.8711 -1.6538 C 0 0 0 0 0 0 | |
| 44908 2.6421 2.2213 -1.2935 C 0 0 0 0 0 0 | |
| 44909 2.7315 2.5572 0.0686 C 0 0 0 0 0 0 | |
| 44910 2.8001 1.5746 1.0594 C 0 0 0 0 0 0 | |
| 44911 2.5471 3.2717 -2.1685 O 0 0 0 0 0 0 | |
| 44912 2.5041 2.9596 -3.5593 C 0 0 0 0 0 0 | |
| 44913 2.6804 3.8716 0.4661 O 0 0 0 0 0 0 | |
| 44914 4.0038 4.4156 0.5243 C 0 0 0 0 0 0 | |
| 44915 2.9208 -1.0470 1.9156 S 0 0 0 0 0 0 | |
| 44916 3.8062 -2.0745 1.3702 O 0 0 0 0 0 0 | |
| 44917 3.2852 -0.4274 3.1879 O 0 0 0 0 0 0 | |
| 44918 -0.4717 -4.5956 2.0671 H 0 0 0 0 0 0 | |
| 44919 1.8678 -3.7995 1.8480 H 0 0 0 0 0 0 | |
| 44920 -1.0425 1.2883 2.9878 H 0 0 0 0 0 0 | |
| 44921 -2.7592 1.4750 2.8341 H 0 0 0 0 0 0 | |
| 44922 -4.9956 -3.6698 2.6487 H 0 0 0 0 0 0 | |
| 44923 -5.5732 -2.0262 2.8357 H 0 0 0 0 0 0 | |
| 44924 2.7588 -1.1701 -0.9740 H 0 0 0 0 0 0 | |
| 44925 2.5928 0.5525 -2.6911 H 0 0 0 0 0 0 | |
| 44926 2.8406 1.8629 2.1065 H 0 0 0 0 0 0 | |
| 44927 2.4676 3.9042 -4.1102 H 0 0 0 0 0 0 | |
| 44928 1.6003 2.3932 -3.8062 H 0 0 0 0 0 0 | |
| 44929 3.4082 2.4271 -3.8724 H 0 0 0 0 0 0 | |
| 44930 3.9181 5.4653 0.8207 H 0 0 0 0 0 0 | |
| 44931 4.4970 4.3765 -0.4529 H 0 0 0 0 0 0 | |
| 44932 4.6077 3.8983 1.2775 H 0 0 0 0 0 0 | |
| 44933 1 2 2 0 0 0 | |
| 44934 1 6 1 0 0 0 | |
| 44935 2 3 1 0 0 0 | |
| 44936 2 12 1 0 0 0 | |
| 44937 3 4 2 0 0 0 | |
| 44938 4 5 1 0 0 0 | |
| 44939 4 7 1 0 0 0 | |
| 44940 5 6 2 0 0 0 | |
| 44941 5 10 1 0 0 0 | |
| 44942 6 11 1 0 0 0 | |
| 44943 7 8 2 0 0 0 | |
| 44944 7 26 1 0 0 0 | |
| 44945 8 9 1 0 0 0 | |
| 44946 8 27 1 0 0 0 | |
| 44947 9 10 2 0 0 0 | |
| 44948 9 23 1 0 0 0 | |
| 44949 11 28 1 0 0 0 | |
| 44950 11 29 1 0 0 0 | |
| 44951 12 30 1 0 0 0 | |
| 44952 12 31 1 0 0 0 | |
| 44953 13 14 2 0 0 0 | |
| 44954 13 18 1 0 0 0 | |
| 44955 13 23 1 0 0 0 | |
| 44956 14 15 1 0 0 0 | |
| 44957 14 32 1 0 0 0 | |
| 44958 15 16 2 0 0 0 | |
| 44959 15 33 1 0 0 0 | |
| 44960 16 17 1 0 0 0 | |
| 44961 16 19 1 0 0 0 | |
| 44962 17 18 2 0 0 0 | |
| 44963 17 21 1 0 0 0 | |
| 44964 18 34 1 0 0 0 | |
| 44965 19 20 1 0 0 0 | |
| 44966 20 35 1 0 0 0 | |
| 44967 20 36 1 0 0 0 | |
| 44968 20 37 1 0 0 0 | |
| 44969 21 22 1 0 0 0 | |
| 44970 22 38 1 0 0 0 | |
| 44971 22 39 1 0 0 0 | |
| 44972 22 40 1 0 0 0 | |
| 44973 23 24 2 0 0 0 | |
| 44974 23 25 2 0 0 0 | |
| 44975 M END | |
| 44976 > <Name> | |
| 44977 22-9 | |
| 44978 | |
| 44979 > <Family> | |
| 44980 I.1 | |
| 44981 | |
| 44982 > <PC_uM> | |
| 44983 2.700000 | |
| 44984 | |
| 44985 > <TG_uM> | |
| 44986 0.940000 | |
| 44987 | |
| 44988 > <RL_uM> | |
| 44989 0.880000 | |
| 44990 | |
| 44991 > <set> | |
| 44992 1 | |
| 44993 | |
| 44994 $$$$ | |
| 44995 22-11 | |
| 44996 Cerius2 12180216033D 1 1.00000 | |
| 44997 Structure written by MMmdl. | |
| 44998 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 44999 -4.2901 -0.5962 1.4642 N 0 0 0 0 0 0 | |
| 45000 -4.3121 -1.9085 1.6895 C 0 0 0 0 0 0 | |
| 45001 -3.2417 -2.6989 1.6221 N 0 0 0 0 0 0 | |
| 45002 -2.0683 -2.1237 1.3037 C 0 0 0 0 0 0 | |
| 45003 -1.9055 -0.7630 1.0472 C 0 0 0 0 0 0 | |
| 45004 -3.0973 -0.0436 1.1606 C 0 0 0 0 0 0 | |
| 45005 -0.9286 -2.9015 1.2127 C 0 0 0 0 0 0 | |
| 45006 0.3055 -2.3360 0.8843 C 0 0 0 0 0 0 | |
| 45007 0.3966 -0.9701 0.6524 C 0 0 0 0 0 0 | |
| 45008 -0.7020 -0.1946 0.7265 N 0 0 0 0 0 0 | |
| 45009 -3.1277 1.3193 0.8870 N 0 0 0 0 0 0 | |
| 45010 -5.5033 -2.4815 2.0069 N 0 0 0 0 0 0 | |
| 45011 1.6442 -0.4353 0.3025 N 0 0 0 0 0 0 | |
| 45012 2.0361 0.8093 -0.2367 C 0 0 0 0 0 0 | |
| 45013 1.1311 1.7122 -0.8092 C 0 0 0 0 0 0 | |
| 45014 1.5672 2.9285 -1.3411 C 0 0 0 0 0 0 | |
| 45015 2.9184 3.2575 -1.3131 C 0 0 0 0 0 0 | |
| 45016 3.8418 2.3714 -0.7575 C 0 0 0 0 0 0 | |
| 45017 3.4116 1.1514 -0.2236 C 0 0 0 0 0 0 | |
| 45018 4.2416 0.2101 0.3431 O 0 0 0 0 0 0 | |
| 45019 5.6360 0.5087 0.3718 C 0 0 0 0 0 0 | |
| 45020 -0.9897 -3.9720 1.3962 H 0 0 0 0 0 0 | |
| 45021 1.1827 -2.9733 0.8116 H 0 0 0 0 0 0 | |
| 45022 -2.2780 1.8480 1.0621 H 0 0 0 0 0 0 | |
| 45023 -4.0110 1.7964 1.0268 H 0 0 0 0 0 0 | |
| 45024 -5.5513 -3.4743 2.1825 H 0 0 0 0 0 0 | |
| 45025 -6.3339 -1.9110 2.0652 H 0 0 0 0 0 0 | |
| 45026 2.4365 -0.9697 0.6607 H 0 0 0 0 0 0 | |
| 45027 0.0701 1.4827 -0.8642 H 0 0 0 0 0 0 | |
| 45028 0.8475 3.6169 -1.7810 H 0 0 0 0 0 0 | |
| 45029 3.2563 4.2056 -1.7285 H 0 0 0 0 0 0 | |
| 45030 4.8878 2.6648 -0.7588 H 0 0 0 0 0 0 | |
| 45031 6.1464 -0.3358 0.8448 H 0 0 0 0 0 0 | |
| 45032 5.8352 1.3995 0.9764 H 0 0 0 0 0 0 | |
| 45033 6.0368 0.6152 -0.6415 H 0 0 0 0 0 0 | |
| 45034 1 2 2 0 0 0 | |
| 45035 1 6 1 0 0 0 | |
| 45036 2 3 1 0 0 0 | |
| 45037 2 12 1 0 0 0 | |
| 45038 3 4 2 0 0 0 | |
| 45039 4 5 1 0 0 0 | |
| 45040 4 7 1 0 0 0 | |
| 45041 5 6 2 0 0 0 | |
| 45042 5 10 1 0 0 0 | |
| 45043 6 11 1 0 0 0 | |
| 45044 7 8 2 0 0 0 | |
| 45045 7 22 1 0 0 0 | |
| 45046 8 9 1 0 0 0 | |
| 45047 8 23 1 0 0 0 | |
| 45048 9 10 2 0 0 0 | |
| 45049 9 13 1 0 0 0 | |
| 45050 11 24 1 0 0 0 | |
| 45051 11 25 1 0 0 0 | |
| 45052 12 26 1 0 0 0 | |
| 45053 12 27 1 0 0 0 | |
| 45054 13 14 1 0 0 0 | |
| 45055 13 28 1 0 0 0 | |
| 45056 14 15 2 0 0 0 | |
| 45057 14 19 1 0 0 0 | |
| 45058 15 16 1 0 0 0 | |
| 45059 15 29 1 0 0 0 | |
| 45060 16 17 2 0 0 0 | |
| 45061 16 30 1 0 0 0 | |
| 45062 17 18 1 0 0 0 | |
| 45063 17 31 1 0 0 0 | |
| 45064 18 19 2 0 0 0 | |
| 45065 18 32 1 0 0 0 | |
| 45066 19 20 1 0 0 0 | |
| 45067 20 21 1 0 0 0 | |
| 45068 21 33 1 0 0 0 | |
| 45069 21 34 1 0 0 0 | |
| 45070 21 35 1 0 0 0 | |
| 45071 M END | |
| 45072 > <Name> | |
| 45073 22-11 | |
| 45074 | |
| 45075 > <Family> | |
| 45076 I.1 | |
| 45077 | |
| 45078 > <PC_uM> | |
| 45079 8.700000 | |
| 45080 | |
| 45081 > <TG_uM> | |
| 45082 0.460000 | |
| 45083 | |
| 45084 > <RL_uM> | |
| 45085 0.260000 | |
| 45086 | |
| 45087 > <set> | |
| 45088 0 | |
| 45089 | |
| 45090 $$$$ | |
| 45091 22-12 | |
| 45092 Cerius2 12180216033D 1 1.00000 | |
| 45093 Structure written by MMmdl. | |
| 45094 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 45095 -3.7658 -0.9472 2.3007 N 0 0 0 0 0 0 | |
| 45096 -3.7718 -2.2210 2.6889 C 0 0 0 0 0 0 | |
| 45097 -2.6903 -2.9980 2.7280 N 0 0 0 0 0 0 | |
| 45098 -1.5223 -2.4506 2.3468 C 0 0 0 0 0 0 | |
| 45099 -1.3760 -1.1307 1.9222 C 0 0 0 0 0 0 | |
| 45100 -2.5782 -0.4199 1.9374 C 0 0 0 0 0 0 | |
| 45101 -0.3715 -3.2172 2.3612 C 0 0 0 0 0 0 | |
| 45102 0.8573 -2.6801 1.9712 C 0 0 0 0 0 0 | |
| 45103 0.9316 -1.3530 1.5691 C 0 0 0 0 0 0 | |
| 45104 -0.1779 -0.5899 1.5393 N 0 0 0 0 0 0 | |
| 45105 -2.6249 0.8975 1.4949 N 0 0 0 0 0 0 | |
| 45106 -4.9577 -2.7668 3.0680 N 0 0 0 0 0 0 | |
| 45107 2.1777 -0.8479 1.1609 N 0 0 0 0 0 0 | |
| 45108 2.5373 0.3110 0.4535 C 0 0 0 0 0 0 | |
| 45109 1.6277 1.1120 -0.2414 C 0 0 0 0 0 0 | |
| 45110 2.0520 2.2521 -0.9371 C 0 0 0 0 0 0 | |
| 45111 3.3980 2.6164 -0.9591 C 0 0 0 0 0 0 | |
| 45112 4.3191 1.8250 -0.2795 C 0 0 0 0 0 0 | |
| 45113 3.8896 0.6848 0.4150 C 0 0 0 0 0 0 | |
| 45114 3.6787 3.7478 -1.6725 O 0 0 0 0 0 0 | |
| 45115 5.0458 4.1547 -1.7174 C 0 0 0 0 0 0 | |
| 45116 -0.4198 -4.2569 2.6776 H 0 0 0 0 0 0 | |
| 45117 1.7432 -3.3094 1.9843 H 0 0 0 0 0 0 | |
| 45118 -1.7839 1.4562 1.6084 H 0 0 0 0 0 0 | |
| 45119 -3.5156 1.3755 1.5687 H 0 0 0 0 0 0 | |
| 45120 -4.9939 -3.7306 3.3656 H 0 0 0 0 0 0 | |
| 45121 -5.7965 -2.2057 3.0484 H 0 0 0 0 0 0 | |
| 45122 2.9606 -1.3382 1.5910 H 0 0 0 0 0 0 | |
| 45123 0.5697 0.8641 -0.2700 H 0 0 0 0 0 0 | |
| 45124 1.3156 2.8538 -1.4675 H 0 0 0 0 0 0 | |
| 45125 5.3805 2.0574 -0.2644 H 0 0 0 0 0 0 | |
| 45126 4.6371 0.0866 0.9355 H 0 0 0 0 0 0 | |
| 45127 5.1013 5.0674 -2.3184 H 0 0 0 0 0 0 | |
| 45128 5.6662 3.3953 -2.2047 H 0 0 0 0 0 0 | |
| 45129 5.4190 4.3909 -0.7155 H 0 0 0 0 0 0 | |
| 45130 1 2 2 0 0 0 | |
| 45131 1 6 1 0 0 0 | |
| 45132 2 3 1 0 0 0 | |
| 45133 2 12 1 0 0 0 | |
| 45134 3 4 2 0 0 0 | |
| 45135 4 5 1 0 0 0 | |
| 45136 4 7 1 0 0 0 | |
| 45137 5 6 2 0 0 0 | |
| 45138 5 10 1 0 0 0 | |
| 45139 6 11 1 0 0 0 | |
| 45140 7 8 2 0 0 0 | |
| 45141 7 22 1 0 0 0 | |
| 45142 8 9 1 0 0 0 | |
| 45143 8 23 1 0 0 0 | |
| 45144 9 10 2 0 0 0 | |
| 45145 9 13 1 0 0 0 | |
| 45146 11 24 1 0 0 0 | |
| 45147 11 25 1 0 0 0 | |
| 45148 12 26 1 0 0 0 | |
| 45149 12 27 1 0 0 0 | |
| 45150 13 14 1 0 0 0 | |
| 45151 13 28 1 0 0 0 | |
| 45152 14 15 2 0 0 0 | |
| 45153 14 19 1 0 0 0 | |
| 45154 15 16 1 0 0 0 | |
| 45155 15 29 1 0 0 0 | |
| 45156 16 17 2 0 0 0 | |
| 45157 16 30 1 0 0 0 | |
| 45158 17 18 1 0 0 0 | |
| 45159 17 20 1 0 0 0 | |
| 45160 18 19 2 0 0 0 | |
| 45161 18 31 1 0 0 0 | |
| 45162 19 32 1 0 0 0 | |
| 45163 20 21 1 0 0 0 | |
| 45164 21 33 1 0 0 0 | |
| 45165 21 34 1 0 0 0 | |
| 45166 21 35 1 0 0 0 | |
| 45167 M END | |
| 45168 > <Name> | |
| 45169 22-12 | |
| 45170 | |
| 45171 > <Family> | |
| 45172 I.1 | |
| 45173 | |
| 45174 > <PC_uM> | |
| 45175 90.400000 | |
| 45176 | |
| 45177 > <TG_uM> | |
| 45178 2.800000 | |
| 45179 | |
| 45180 > <RL_uM> | |
| 45181 3.800000 | |
| 45182 | |
| 45183 > <set> | |
| 45184 2 | |
| 45185 | |
| 45186 $$$$ | |
| 45187 22-15 | |
| 45188 Cerius2 12180216033D 1 1.00000 | |
| 45189 Structure written by MMmdl. | |
| 45190 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 45191 -5.3034 0.6403 1.0227 N 0 0 0 0 0 0 | |
| 45192 -5.5016 -0.6361 0.7001 C 0 0 0 0 0 0 | |
| 45193 -4.5292 -1.4878 0.3801 N 0 0 0 0 0 0 | |
| 45194 -3.2701 -1.0173 0.3880 C 0 0 0 0 0 0 | |
| 45195 -2.9215 0.2937 0.7108 C 0 0 0 0 0 0 | |
| 45196 -4.0285 1.0815 1.0372 C 0 0 0 0 0 0 | |
| 45197 -2.2273 -1.8602 0.0536 C 0 0 0 0 0 0 | |
| 45198 -0.9049 -1.4102 0.0521 C 0 0 0 0 0 0 | |
| 45199 -0.6286 -0.0985 0.4007 C 0 0 0 0 0 0 | |
| 45200 -1.6293 0.7504 0.7127 N 0 0 0 0 0 0 | |
| 45201 -3.8732 2.4300 1.3387 N 0 0 0 0 0 0 | |
| 45202 -6.7782 -1.1025 0.6955 N 0 0 0 0 0 0 | |
| 45203 0.6536 0.4432 0.4173 N 0 0 0 0 0 0 | |
| 45204 1.9448 -0.1031 0.4303 C 0 0 0 0 0 0 | |
| 45205 2.2370 -1.3847 0.9088 C 0 0 0 0 0 0 | |
| 45206 3.5395 -1.9066 0.8625 C 0 0 0 0 0 0 | |
| 45207 4.5822 -1.1573 0.3208 C 0 0 0 0 0 0 | |
| 45208 4.2921 0.1197 -0.1754 C 0 0 0 0 0 0 | |
| 45209 2.9979 0.6476 -0.1076 C 0 0 0 0 0 0 | |
| 45210 5.8868 -1.5640 0.2335 O 0 0 0 0 0 0 | |
| 45211 6.1873 -2.8786 0.6961 C 0 0 0 0 0 0 | |
| 45212 5.2893 0.9157 -0.6852 O 0 0 0 0 0 0 | |
| 45213 5.4283 0.6803 -2.0912 C 0 0 0 0 0 0 | |
| 45214 -2.4360 -2.8915 -0.2234 H 0 0 0 0 0 0 | |
| 45215 -0.1235 -2.0955 -0.2566 H 0 0 0 0 0 0 | |
| 45216 -2.9996 2.7120 1.7735 H 0 0 0 0 0 0 | |
| 45217 -4.7092 2.9363 1.6087 H 0 0 0 0 0 0 | |
| 45218 -6.9588 -2.0650 0.4512 H 0 0 0 0 0 0 | |
| 45219 -7.5396 -0.4802 0.9232 H 0 0 0 0 0 0 | |
| 45220 0.6158 1.4531 0.5448 H 0 0 0 0 0 0 | |
| 45221 1.4654 -1.9959 1.3723 H 0 0 0 0 0 0 | |
| 45222 3.6963 -2.9018 1.2714 H 0 0 0 0 0 0 | |
| 45223 2.8126 1.6486 -0.4919 H 0 0 0 0 0 0 | |
| 45224 7.2523 -3.0583 0.5206 H 0 0 0 0 0 0 | |
| 45225 5.6258 -3.6329 0.1355 H 0 0 0 0 0 0 | |
| 45226 6.0058 -2.9651 1.7719 H 0 0 0 0 0 0 | |
| 45227 6.2535 1.3007 -2.4537 H 0 0 0 0 0 0 | |
| 45228 4.5201 0.9734 -2.6288 H 0 0 0 0 0 0 | |
| 45229 5.6756 -0.3665 -2.2983 H 0 0 0 0 0 0 | |
| 45230 1 2 2 0 0 0 | |
| 45231 1 6 1 0 0 0 | |
| 45232 2 3 1 0 0 0 | |
| 45233 2 12 1 0 0 0 | |
| 45234 3 4 2 0 0 0 | |
| 45235 4 5 1 0 0 0 | |
| 45236 4 7 1 0 0 0 | |
| 45237 5 6 2 0 0 0 | |
| 45238 5 10 1 0 0 0 | |
| 45239 6 11 1 0 0 0 | |
| 45240 7 8 2 0 0 0 | |
| 45241 7 24 1 0 0 0 | |
| 45242 8 9 1 0 0 0 | |
| 45243 8 25 1 0 0 0 | |
| 45244 9 10 2 0 0 0 | |
| 45245 9 13 1 0 0 0 | |
| 45246 11 26 1 0 0 0 | |
| 45247 11 27 1 0 0 0 | |
| 45248 12 28 1 0 0 0 | |
| 45249 12 29 1 0 0 0 | |
| 45250 13 14 1 0 0 0 | |
| 45251 13 30 1 0 0 0 | |
| 45252 14 15 2 0 0 0 | |
| 45253 14 19 1 0 0 0 | |
| 45254 15 16 1 0 0 0 | |
| 45255 15 31 1 0 0 0 | |
| 45256 16 17 2 0 0 0 | |
| 45257 16 32 1 0 0 0 | |
| 45258 17 18 1 0 0 0 | |
| 45259 17 20 1 0 0 0 | |
| 45260 18 19 2 0 0 0 | |
| 45261 18 22 1 0 0 0 | |
| 45262 19 33 1 0 0 0 | |
| 45263 20 21 1 0 0 0 | |
| 45264 21 34 1 0 0 0 | |
| 45265 21 35 1 0 0 0 | |
| 45266 21 36 1 0 0 0 | |
| 45267 22 23 1 0 0 0 | |
| 45268 23 37 1 0 0 0 | |
| 45269 23 38 1 0 0 0 | |
| 45270 23 39 1 0 0 0 | |
| 45271 M END | |
| 45272 > <Name> | |
| 45273 22-15 | |
| 45274 | |
| 45275 > <Family> | |
| 45276 I.1 | |
| 45277 | |
| 45278 > <PC_uM> | |
| 45279 40.400000 | |
| 45280 | |
| 45281 > <TG_uM> | |
| 45282 0.680000 | |
| 45283 | |
| 45284 > <RL_uM> | |
| 45285 1.100000 | |
| 45286 | |
| 45287 > <set> | |
| 45288 0 | |
| 45289 | |
| 45290 $$$$ | |
| 45291 22-19 | |
| 45292 Cerius2 12180216033D 1 1.00000 | |
| 45293 Structure written by MMmdl. | |
| 45294 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 45295 -3.8246 -0.5308 1.7697 N 0 0 0 0 0 0 | |
| 45296 -4.0046 -1.8438 1.8996 C 0 0 0 0 0 0 | |
| 45297 -3.0203 -2.7412 1.8741 N 0 0 0 0 0 0 | |
| 45298 -1.7682 -2.2800 1.7046 C 0 0 0 0 0 0 | |
| 45299 -1.4408 -0.9334 1.5599 C 0 0 0 0 0 0 | |
| 45300 -2.5569 -0.0955 1.6143 C 0 0 0 0 0 0 | |
| 45301 -0.7121 -3.1707 1.6599 C 0 0 0 0 0 0 | |
| 45302 0.6018 -2.7269 1.4864 C 0 0 0 0 0 0 | |
| 45303 0.8639 -1.3667 1.3634 C 0 0 0 0 0 0 | |
| 45304 -0.1586 -0.4836 1.3910 N 0 0 0 0 0 0 | |
| 45305 -2.4189 1.2759 1.4344 N 0 0 0 0 0 0 | |
| 45306 -5.2741 -2.3004 2.0666 N 0 0 0 0 0 0 | |
| 45307 2.1810 -0.8914 1.1801 N 0 0 0 0 0 0 | |
| 45308 2.5670 0.1973 0.3611 C 0 0 0 0 0 0 | |
| 45309 1.7725 0.5965 -0.7281 C 0 0 0 0 0 0 | |
| 45310 2.1408 1.6586 -1.5657 C 0 0 0 0 0 0 | |
| 45311 3.3236 2.3588 -1.3468 C 0 0 0 0 0 0 | |
| 45312 4.1339 1.9823 -0.2817 C 0 0 0 0 0 0 | |
| 45313 3.7594 0.9164 0.5547 C 0 0 0 0 0 0 | |
| 45314 3.5702 3.3710 -2.2306 O 0 0 0 0 0 0 | |
| 45315 4.7780 4.1072 -2.0419 C 0 0 0 0 0 0 | |
| 45316 3.1623 -1.3972 2.1539 C 0 0 0 0 0 0 | |
| 45317 -0.9028 -4.2378 1.7534 H 0 0 0 0 0 0 | |
| 45318 1.3987 -3.4626 1.4232 H 0 0 0 0 0 0 | |
| 45319 -1.5358 1.6962 1.7098 H 0 0 0 0 0 0 | |
| 45320 -3.2555 1.8403 1.5270 H 0 0 0 0 0 0 | |
| 45321 -5.4419 -3.2908 2.1656 H 0 0 0 0 0 0 | |
| 45322 -6.0429 -1.6468 2.0873 H 0 0 0 0 0 0 | |
| 45323 0.8451 0.0742 -0.9578 H 0 0 0 0 0 0 | |
| 45324 1.4907 1.9297 -2.3959 H 0 0 0 0 0 0 | |
| 45325 5.0689 2.4911 -0.0618 H 0 0 0 0 0 0 | |
| 45326 4.4362 0.6794 1.3733 H 0 0 0 0 0 0 | |
| 45327 4.8263 4.8724 -2.8225 H 0 0 0 0 0 0 | |
| 45328 5.6543 3.4602 -2.1533 H 0 0 0 0 0 0 | |
| 45329 4.7804 4.6174 -1.0730 H 0 0 0 0 0 0 | |
| 45330 3.3325 -0.6546 2.9427 H 0 0 0 0 0 0 | |
| 45331 4.1152 -1.6263 1.6624 H 0 0 0 0 0 0 | |
| 45332 2.8531 -2.3178 2.6600 H 0 0 0 0 0 0 | |
| 45333 1 2 2 0 0 0 | |
| 45334 1 6 1 0 0 0 | |
| 45335 2 3 1 0 0 0 | |
| 45336 2 12 1 0 0 0 | |
| 45337 3 4 2 0 0 0 | |
| 45338 4 5 1 0 0 0 | |
| 45339 4 7 1 0 0 0 | |
| 45340 5 6 2 0 0 0 | |
| 45341 5 10 1 0 0 0 | |
| 45342 6 11 1 0 0 0 | |
| 45343 7 8 2 0 0 0 | |
| 45344 7 23 1 0 0 0 | |
| 45345 8 9 1 0 0 0 | |
| 45346 8 24 1 0 0 0 | |
| 45347 9 10 2 0 0 0 | |
| 45348 9 13 1 0 0 0 | |
| 45349 11 25 1 0 0 0 | |
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| 45351 12 27 1 0 0 0 | |
| 45352 12 28 1 0 0 0 | |
| 45353 13 14 1 0 0 0 | |
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| 45359 16 17 2 0 0 0 | |
| 45360 16 30 1 0 0 0 | |
| 45361 17 18 1 0 0 0 | |
| 45362 17 20 1 0 0 0 | |
| 45363 18 19 2 0 0 0 | |
| 45364 18 31 1 0 0 0 | |
| 45365 19 32 1 0 0 0 | |
| 45366 20 21 1 0 0 0 | |
| 45367 21 33 1 0 0 0 | |
| 45368 21 34 1 0 0 0 | |
| 45369 21 35 1 0 0 0 | |
| 45370 22 36 1 0 0 0 | |
| 45371 22 37 1 0 0 0 | |
| 45372 22 38 1 0 0 0 | |
| 45373 M END | |
| 45374 > <Name> | |
| 45375 22-19 | |
| 45376 | |
| 45377 > <Family> | |
| 45378 I.1 | |
| 45379 | |
| 45380 > <PC_uM> | |
| 45381 0.220000 | |
| 45382 | |
| 45383 > <TG_uM> | |
| 45384 0.008600 | |
| 45385 | |
| 45386 > <RL_uM> | |
| 45387 0.006800 | |
| 45388 | |
| 45389 > <set> | |
| 45390 0 | |
| 45391 | |
| 45392 $$$$ | |
| 45393 22-21 | |
| 45394 Cerius2 12180216033D 1 1.00000 | |
| 45395 Structure written by MMmdl. | |
| 45396 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 45397 -5.2799 0.3409 1.0986 N 0 0 0 0 0 0 | |
| 45398 -5.3825 -0.9136 0.6640 C 0 0 0 0 0 0 | |
| 45399 -4.3546 -1.6445 0.2352 N 0 0 0 0 0 0 | |
| 45400 -3.1395 -1.0673 0.2455 C 0 0 0 0 0 0 | |
| 45401 -2.8928 0.2330 0.6767 C 0 0 0 0 0 0 | |
| 45402 -4.0470 0.8885 1.1112 C 0 0 0 0 0 0 | |
| 45403 -2.0399 -1.7759 -0.1992 C 0 0 0 0 0 0 | |
| 45404 -0.7624 -1.2068 -0.1994 C 0 0 0 0 0 0 | |
| 45405 -0.5761 0.0923 0.2603 C 0 0 0 0 0 0 | |
| 45406 -1.6468 0.8023 0.6806 N 0 0 0 0 0 0 | |
| 45407 -3.9904 2.2135 1.5293 N 0 0 0 0 0 0 | |
| 45408 -6.6153 -1.4863 0.6529 N 0 0 0 0 0 0 | |
| 45409 0.6987 0.6986 0.2658 N 0 0 0 0 0 0 | |
| 45410 1.9621 0.0975 0.1031 C 0 0 0 0 0 0 | |
| 45411 2.3048 -1.0672 0.8088 C 0 0 0 0 0 0 | |
| 45412 3.5545 -1.6865 0.6518 C 0 0 0 0 0 0 | |
| 45413 4.5021 -1.1483 -0.2161 C 0 0 0 0 0 0 | |
| 45414 4.1792 0.0284 -0.9039 C 0 0 0 0 0 0 | |
| 45415 2.9251 0.6346 -0.7619 C 0 0 0 0 0 0 | |
| 45416 5.7446 -1.6714 -0.4566 O 0 0 0 0 0 0 | |
| 45417 6.0775 -2.8847 0.2149 C 0 0 0 0 0 0 | |
| 45418 5.0723 0.5719 -1.7963 O 0 0 0 0 0 0 | |
| 45419 5.8265 1.6082 -1.1574 C 0 0 0 0 0 0 | |
| 45420 0.6825 2.1600 0.4217 C 0 0 0 0 0 0 | |
| 45421 -2.1657 -2.7935 -0.5631 H 0 0 0 0 0 0 | |
| 45422 0.0632 -1.7965 -0.5856 H 0 0 0 0 0 0 | |
| 45423 -3.1240 2.5310 1.9542 H 0 0 0 0 0 0 | |
| 45424 -4.8523 2.6226 1.8721 H 0 0 0 0 0 0 | |
| 45425 -6.7241 -2.4344 0.3243 H 0 0 0 0 0 0 | |
| 45426 -7.4162 -0.9580 0.9666 H 0 0 0 0 0 0 | |
| 45427 1.5996 -1.5071 1.5137 H 0 0 0 0 0 0 | |
| 45428 3.7460 -2.5872 1.2292 H 0 0 0 0 0 0 | |
| 45429 2.7005 1.5194 -1.3535 H 0 0 0 0 0 0 | |
| 45430 7.0854 -3.1724 -0.0994 H 0 0 0 0 0 0 | |
| 45431 5.3957 -3.6929 -0.0694 H 0 0 0 0 0 0 | |
| 45432 6.0945 -2.7411 1.3002 H 0 0 0 0 0 0 | |
| 45433 6.5833 1.9551 -1.8669 H 0 0 0 0 0 0 | |
| 45434 6.3418 1.2357 -0.2651 H 0 0 0 0 0 0 | |
| 45435 5.1846 2.4581 -0.9019 H 0 0 0 0 0 0 | |
| 45436 1.6806 2.5754 0.6064 H 0 0 0 0 0 0 | |
| 45437 0.0776 2.4662 1.2838 H 0 0 0 0 0 0 | |
| 45438 0.2816 2.6356 -0.4807 H 0 0 0 0 0 0 | |
| 45439 1 2 2 0 0 0 | |
| 45440 1 6 1 0 0 0 | |
| 45441 2 3 1 0 0 0 | |
| 45442 2 12 1 0 0 0 | |
| 45443 3 4 2 0 0 0 | |
| 45444 4 5 1 0 0 0 | |
| 45445 4 7 1 0 0 0 | |
| 45446 5 6 2 0 0 0 | |
| 45447 5 10 1 0 0 0 | |
| 45448 6 11 1 0 0 0 | |
| 45449 7 8 2 0 0 0 | |
| 45450 7 25 1 0 0 0 | |
| 45451 8 9 1 0 0 0 | |
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| 45454 9 13 1 0 0 0 | |
| 45455 11 27 1 0 0 0 | |
| 45456 11 28 1 0 0 0 | |
| 45457 12 29 1 0 0 0 | |
| 45458 12 30 1 0 0 0 | |
| 45459 13 14 1 0 0 0 | |
| 45460 13 24 1 0 0 0 | |
| 45461 14 15 2 0 0 0 | |
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| 45463 15 16 1 0 0 0 | |
| 45464 15 31 1 0 0 0 | |
| 45465 16 17 2 0 0 0 | |
| 45466 16 32 1 0 0 0 | |
| 45467 17 18 1 0 0 0 | |
| 45468 17 20 1 0 0 0 | |
| 45469 18 19 2 0 0 0 | |
| 45470 18 22 1 0 0 0 | |
| 45471 19 33 1 0 0 0 | |
| 45472 20 21 1 0 0 0 | |
| 45473 21 34 1 0 0 0 | |
| 45474 21 35 1 0 0 0 | |
| 45475 21 36 1 0 0 0 | |
| 45476 22 23 1 0 0 0 | |
| 45477 23 37 1 0 0 0 | |
| 45478 23 38 1 0 0 0 | |
| 45479 23 39 1 0 0 0 | |
| 45480 24 40 1 0 0 0 | |
| 45481 24 41 1 0 0 0 | |
| 45482 24 42 1 0 0 0 | |
| 45483 M END | |
| 45484 > <Name> | |
| 45485 22-21 | |
| 45486 | |
| 45487 > <Family> | |
| 45488 I.1 | |
| 45489 | |
| 45490 > <PC_uM> | |
| 45491 0.002300 | |
| 45492 | |
| 45493 > <TG_uM> | |
| 45494 0.000880 | |
| 45495 | |
| 45496 > <RL_uM> | |
| 45497 0.000400 | |
| 45498 | |
| 45499 > <set> | |
| 45500 2 | |
| 45501 | |
| 45502 $$$$ | |
| 45503 22-14 | |
| 45504 Cerius2 12180216033D 1 1.00000 | |
| 45505 Structure written by MMmdl. | |
| 45506 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 45507 -4.3899 1.6768 0.6623 N 0 0 0 0 0 0 | |
| 45508 -4.6956 0.5839 -0.0348 C 0 0 0 0 0 0 | |
| 45509 -3.7978 -0.2073 -0.6201 N 0 0 0 0 0 0 | |
| 45510 -2.5017 0.1289 -0.4917 C 0 0 0 0 0 0 | |
| 45511 -2.0457 1.2414 0.2123 C 0 0 0 0 0 0 | |
| 45512 -3.0818 1.9825 0.7854 C 0 0 0 0 0 0 | |
| 45513 -1.5293 -0.6511 -1.0899 C 0 0 0 0 0 0 | |
| 45514 -0.1724 -0.3350 -0.9741 C 0 0 0 0 0 0 | |
| 45515 0.2099 0.7718 -0.2379 C 0 0 0 0 0 0 | |
| 45516 -0.7203 1.5634 0.3342 N 0 0 0 0 0 0 | |
| 45517 -2.8094 3.1558 1.4798 N 0 0 0 0 0 0 | |
| 45518 -6.0085 0.2544 -0.1601 N 0 0 0 0 0 0 | |
| 45519 1.5262 1.1728 -0.0532 N 0 0 0 0 0 0 | |
| 45520 2.7963 0.5787 -0.1936 C 0 0 0 0 0 0 | |
| 45521 2.9926 -0.8074 -0.2558 C 0 0 0 0 0 0 | |
| 45522 4.2660 -1.3610 -0.4363 C 0 0 0 0 0 0 | |
| 45523 5.3661 -0.5180 -0.5595 C 0 0 0 0 0 0 | |
| 45524 5.1986 0.8692 -0.4945 C 0 0 0 0 0 0 | |
| 45525 3.9272 1.4212 -0.3125 C 0 0 0 0 0 0 | |
| 45526 3.6660 2.7695 -0.2305 O 0 0 0 0 0 0 | |
| 45527 4.7766 3.6565 -0.3453 C 0 0 0 0 0 0 | |
| 45528 4.2953 -2.7286 -0.4684 O 0 0 0 0 0 0 | |
| 45529 5.5713 -3.3411 -0.6487 C 0 0 0 0 0 0 | |
| 45530 -1.8218 -1.5243 -1.6695 H 0 0 0 0 0 0 | |
| 45531 0.5486 -0.9505 -1.4994 H 0 0 0 0 0 0 | |
| 45532 -1.9094 3.2256 1.9460 H 0 0 0 0 0 0 | |
| 45533 -3.5952 3.6297 1.9100 H 0 0 0 0 0 0 | |
| 45534 -6.2721 -0.5675 -0.6833 H 0 0 0 0 0 0 | |
| 45535 -6.7134 0.8332 0.2722 H 0 0 0 0 0 0 | |
| 45536 1.5692 2.1040 0.3609 H 0 0 0 0 0 0 | |
| 45537 2.1587 -1.4903 -0.1206 H 0 0 0 0 0 0 | |
| 45538 6.3735 -0.9012 -0.7009 H 0 0 0 0 0 0 | |
| 45539 6.0871 1.4875 -0.5896 H 0 0 0 0 0 0 | |
| 45540 4.3954 4.6786 -0.2592 H 0 0 0 0 0 0 | |
| 45541 5.2565 3.5612 -1.3246 H 0 0 0 0 0 0 | |
| 45542 5.4921 3.4988 0.4683 H 0 0 0 0 0 0 | |
| 45543 5.4223 -4.4253 -0.6547 H 0 0 0 0 0 0 | |
| 45544 6.2431 -3.1008 0.1818 H 0 0 0 0 0 0 | |
| 45545 6.0107 -3.0592 -1.6112 H 0 0 0 0 0 0 | |
| 45546 1 2 2 0 0 0 | |
| 45547 1 6 1 0 0 0 | |
| 45548 2 3 1 0 0 0 | |
| 45549 2 12 1 0 0 0 | |
| 45550 3 4 2 0 0 0 | |
| 45551 4 5 1 0 0 0 | |
| 45552 4 7 1 0 0 0 | |
| 45553 5 6 2 0 0 0 | |
| 45554 5 10 1 0 0 0 | |
| 45555 6 11 1 0 0 0 | |
| 45556 7 8 2 0 0 0 | |
| 45557 7 24 1 0 0 0 | |
| 45558 8 9 1 0 0 0 | |
| 45559 8 25 1 0 0 0 | |
| 45560 9 10 2 0 0 0 | |
| 45561 9 13 1 0 0 0 | |
| 45562 11 26 1 0 0 0 | |
| 45563 11 27 1 0 0 0 | |
| 45564 12 28 1 0 0 0 | |
| 45565 12 29 1 0 0 0 | |
| 45566 13 14 1 0 0 0 | |
| 45567 13 30 1 0 0 0 | |
| 45568 14 15 2 0 0 0 | |
| 45569 14 19 1 0 0 0 | |
| 45570 15 16 1 0 0 0 | |
| 45571 15 31 1 0 0 0 | |
| 45572 16 17 2 0 0 0 | |
| 45573 16 22 1 0 0 0 | |
| 45574 17 18 1 0 0 0 | |
| 45575 17 32 1 0 0 0 | |
| 45576 18 19 2 0 0 0 | |
| 45577 18 33 1 0 0 0 | |
| 45578 19 20 1 0 0 0 | |
| 45579 20 21 1 0 0 0 | |
| 45580 21 34 1 0 0 0 | |
| 45581 21 35 1 0 0 0 | |
| 45582 21 36 1 0 0 0 | |
| 45583 22 23 1 0 0 0 | |
| 45584 23 37 1 0 0 0 | |
| 45585 23 38 1 0 0 0 | |
| 45586 23 39 1 0 0 0 | |
| 45587 M END | |
| 45588 > <Name> | |
| 45589 22-14 | |
| 45590 | |
| 45591 > <Family> | |
| 45592 I.1 | |
| 45593 | |
| 45594 > <PC_uM> | |
| 45595 16.100000 | |
| 45596 | |
| 45597 > <TG_uM> | |
| 45598 0.730000 | |
| 45599 | |
| 45600 > <RL_uM> | |
| 45601 3.600000 | |
| 45602 | |
| 45603 > <set> | |
| 45604 2 | |
| 45605 | |
| 45606 $$$$ | |
| 45607 22-20 | |
| 45608 Cerius2 12180216033D 1 1.00000 | |
| 45609 Structure written by MMmdl. | |
| 45610 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 45611 -3.8344 -0.1062 2.2191 N 0 0 0 0 0 0 | |
| 45612 -4.0414 -1.3316 2.6971 C 0 0 0 0 0 0 | |
| 45613 -3.1121 -2.2859 2.7421 N 0 0 0 0 0 0 | |
| 45614 -1.8908 -1.9813 2.2656 C 0 0 0 0 0 0 | |
| 45615 -1.5444 -0.7408 1.7403 C 0 0 0 0 0 0 | |
| 45616 -2.5975 0.1746 1.7619 C 0 0 0 0 0 0 | |
| 45617 -0.8875 -2.9309 2.2793 C 0 0 0 0 0 0 | |
| 45618 0.3913 -2.6463 1.7840 C 0 0 0 0 0 0 | |
| 45619 0.6757 -1.3888 1.2644 C 0 0 0 0 0 0 | |
| 45620 -0.2974 -0.4494 1.2613 N 0 0 0 0 0 0 | |
| 45621 -2.4371 1.4475 1.2258 N 0 0 0 0 0 0 | |
| 45622 -5.2817 -1.6291 3.1666 N 0 0 0 0 0 0 | |
| 45623 1.9399 -1.0378 0.7664 N 0 0 0 0 0 0 | |
| 45624 2.3121 0.2540 0.3109 C 0 0 0 0 0 0 | |
| 45625 1.6054 0.8424 -0.7564 C 0 0 0 0 0 0 | |
| 45626 1.9353 2.1093 -1.2477 C 0 0 0 0 0 0 | |
| 45627 2.9953 2.8035 -0.6732 C 0 0 0 0 0 0 | |
| 45628 3.7061 2.2465 0.3962 C 0 0 0 0 0 0 | |
| 45629 3.3648 0.9876 0.9057 C 0 0 0 0 0 0 | |
| 45630 3.9863 0.4072 1.9848 O 0 0 0 0 0 0 | |
| 45631 4.8212 1.2462 2.7806 C 0 0 0 0 0 0 | |
| 45632 1.1555 2.5488 -2.2822 O 0 0 0 0 0 0 | |
| 45633 1.4517 3.8429 -2.8047 C 0 0 0 0 0 0 | |
| 45634 3.0122 -2.0396 0.7236 C 0 0 0 0 0 0 | |
| 45635 -1.0875 -3.9203 2.6840 H 0 0 0 0 0 0 | |
| 45636 1.1379 -3.4326 1.8313 H 0 0 0 0 0 0 | |
| 45637 -1.5019 1.8434 1.2391 H 0 0 0 0 0 0 | |
| 45638 -3.2189 2.0856 1.3116 H 0 0 0 0 0 0 | |
| 45639 -5.4730 -2.5482 3.5379 H 0 0 0 0 0 0 | |
| 45640 -6.0066 -0.9270 3.1399 H 0 0 0 0 0 0 | |
| 45641 0.7821 0.2969 -1.2161 H 0 0 0 0 0 0 | |
| 45642 3.2955 3.7881 -1.0227 H 0 0 0 0 0 0 | |
| 45643 4.5227 2.8308 0.8125 H 0 0 0 0 0 0 | |
| 45644 5.0985 0.6835 3.6766 H 0 0 0 0 0 0 | |
| 45645 4.2923 2.1488 3.1058 H 0 0 0 0 0 0 | |
| 45646 5.7414 1.4963 2.2440 H 0 0 0 0 0 0 | |
| 45647 0.7243 4.0579 -3.5931 H 0 0 0 0 0 0 | |
| 45648 2.4496 3.8645 -3.2545 H 0 0 0 0 0 0 | |
| 45649 1.3459 4.6147 -2.0356 H 0 0 0 0 0 0 | |
| 45650 3.3436 -2.3004 1.7348 H 0 0 0 0 0 0 | |
| 45651 3.8877 -1.6942 0.1591 H 0 0 0 0 0 0 | |
| 45652 2.6719 -2.9488 0.2124 H 0 0 0 0 0 0 | |
| 45653 1 2 2 0 0 0 | |
| 45654 1 6 1 0 0 0 | |
| 45655 2 3 1 0 0 0 | |
| 45656 2 12 1 0 0 0 | |
| 45657 3 4 2 0 0 0 | |
| 45658 4 5 1 0 0 0 | |
| 45659 4 7 1 0 0 0 | |
| 45660 5 6 2 0 0 0 | |
| 45661 5 10 1 0 0 0 | |
| 45662 6 11 1 0 0 0 | |
| 45663 7 8 2 0 0 0 | |
| 45664 7 25 1 0 0 0 | |
| 45665 8 9 1 0 0 0 | |
| 45666 8 26 1 0 0 0 | |
| 45667 9 10 2 0 0 0 | |
| 45668 9 13 1 0 0 0 | |
| 45669 11 27 1 0 0 0 | |
| 45670 11 28 1 0 0 0 | |
| 45671 12 29 1 0 0 0 | |
| 45672 12 30 1 0 0 0 | |
| 45673 13 14 1 0 0 0 | |
| 45674 13 24 1 0 0 0 | |
| 45675 14 15 2 0 0 0 | |
| 45676 14 19 1 0 0 0 | |
| 45677 15 16 1 0 0 0 | |
| 45678 15 31 1 0 0 0 | |
| 45679 16 17 2 0 0 0 | |
| 45680 16 22 1 0 0 0 | |
| 45681 17 18 1 0 0 0 | |
| 45682 17 32 1 0 0 0 | |
| 45683 18 19 2 0 0 0 | |
| 45684 18 33 1 0 0 0 | |
| 45685 19 20 1 0 0 0 | |
| 45686 20 21 1 0 0 0 | |
| 45687 21 34 1 0 0 0 | |
| 45688 21 35 1 0 0 0 | |
| 45689 21 36 1 0 0 0 | |
| 45690 22 23 1 0 0 0 | |
| 45691 23 37 1 0 0 0 | |
| 45692 23 38 1 0 0 0 | |
| 45693 23 39 1 0 0 0 | |
| 45694 24 40 1 0 0 0 | |
| 45695 24 41 1 0 0 0 | |
| 45696 24 42 1 0 0 0 | |
| 45697 M END | |
| 45698 > <Name> | |
| 45699 22-20 | |
| 45700 | |
| 45701 > <Family> | |
| 45702 I.1 | |
| 45703 | |
| 45704 > <PC_uM> | |
| 45705 0.034000 | |
| 45706 | |
| 45707 > <TG_uM> | |
| 45708 0.041000 | |
| 45709 | |
| 45710 > <RL_uM> | |
| 45711 0.004200 | |
| 45712 | |
| 45713 > <set> | |
| 45714 0 | |
| 45715 | |
| 45716 $$$$ | |
| 45717 22-16 | |
| 45718 Cerius2 12180216033D 1 1.00000 | |
| 45719 Structure written by MMmdl. | |
| 45720 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 45721 -4.2939 -1.6898 2.2823 N 0 0 0 0 0 0 | |
| 45722 -4.2634 -2.9754 2.6282 C 0 0 0 0 0 0 | |
| 45723 -3.1511 -3.7045 2.7071 N 0 0 0 0 0 0 | |
| 45724 -1.9894 -3.0926 2.4151 C 0 0 0 0 0 0 | |
| 45725 -1.8801 -1.7533 2.0430 C 0 0 0 0 0 0 | |
| 45726 -3.1129 -1.0978 2.0085 C 0 0 0 0 0 0 | |
| 45727 -0.8069 -3.8071 2.4738 C 0 0 0 0 0 0 | |
| 45728 0.4163 -3.2023 2.1769 C 0 0 0 0 0 0 | |
| 45729 0.4516 -1.8598 1.8239 C 0 0 0 0 0 0 | |
| 45730 -0.6883 -1.1462 1.7512 N 0 0 0 0 0 0 | |
| 45731 -3.1942 0.2308 1.6064 N 0 0 0 0 0 0 | |
| 45732 -5.4428 -3.5864 2.9176 N 0 0 0 0 0 0 | |
| 45733 1.6941 -1.2835 1.5095 N 0 0 0 0 0 0 | |
| 45734 2.0362 -0.0834 0.8615 C 0 0 0 0 0 0 | |
| 45735 1.1275 0.6856 0.1268 C 0 0 0 0 0 0 | |
| 45736 1.5341 1.8682 -0.4989 C 0 0 0 0 0 0 | |
| 45737 2.8487 2.3270 -0.3765 C 0 0 0 0 0 0 | |
| 45738 3.7836 1.5430 0.3023 C 0 0 0 0 0 0 | |
| 45739 3.3682 0.3630 0.9326 C 0 0 0 0 0 0 | |
| 45740 0.5928 2.6093 -1.1691 O 0 0 0 0 0 0 | |
| 45741 0.5787 2.2385 -2.5521 C 0 0 0 0 0 0 | |
| 45742 5.1044 1.8694 0.4693 O 0 0 0 0 0 0 | |
| 45743 5.7726 2.1955 -0.7528 C 0 0 0 0 0 0 | |
| 45744 3.2024 3.5180 -0.9554 O 0 0 0 0 0 0 | |
| 45745 3.0285 4.5850 -0.0158 C 0 0 0 0 0 0 | |
| 45746 -0.8251 -4.8585 2.7526 H 0 0 0 0 0 0 | |
| 45747 1.3284 -3.7911 2.2231 H 0 0 0 0 0 0 | |
| 45748 -2.3883 0.8219 1.7887 H 0 0 0 0 0 0 | |
| 45749 -4.1089 0.6659 1.6412 H 0 0 0 0 0 0 | |
| 45750 -5.4515 -4.5607 3.1810 H 0 0 0 0 0 0 | |
| 45751 -6.3041 -3.0627 2.8657 H 0 0 0 0 0 0 | |
| 45752 2.4716 -1.7495 1.9753 H 0 0 0 0 0 0 | |
| 45753 0.0917 0.3760 0.0210 H 0 0 0 0 0 0 | |
| 45754 4.1043 -0.2189 1.4861 H 0 0 0 0 0 0 | |
| 45755 -0.1823 2.8451 -3.0519 H 0 0 0 0 0 0 | |
| 45756 0.3081 1.1840 -2.6746 H 0 0 0 0 0 0 | |
| 45757 1.5437 2.4435 -3.0282 H 0 0 0 0 0 0 | |
| 45758 6.8266 1.9260 -0.6348 H 0 0 0 0 0 0 | |
| 45759 5.7240 3.2729 -0.9339 H 0 0 0 0 0 0 | |
| 45760 5.3779 1.6374 -1.6095 H 0 0 0 0 0 0 | |
| 45761 3.3166 5.5160 -0.5128 H 0 0 0 0 0 0 | |
| 45762 3.6757 4.4516 0.8578 H 0 0 0 0 0 0 | |
| 45763 1.9817 4.6749 0.2941 H 0 0 0 0 0 0 | |
| 45764 1 2 2 0 0 0 | |
| 45765 1 6 1 0 0 0 | |
| 45766 2 3 1 0 0 0 | |
| 45767 2 12 1 0 0 0 | |
| 45768 3 4 2 0 0 0 | |
| 45769 4 5 1 0 0 0 | |
| 45770 4 7 1 0 0 0 | |
| 45771 5 6 2 0 0 0 | |
| 45772 5 10 1 0 0 0 | |
| 45773 6 11 1 0 0 0 | |
| 45774 7 8 2 0 0 0 | |
| 45775 7 26 1 0 0 0 | |
| 45776 8 9 1 0 0 0 | |
| 45777 8 27 1 0 0 0 | |
| 45778 9 10 2 0 0 0 | |
| 45779 9 13 1 0 0 0 | |
| 45780 11 28 1 0 0 0 | |
| 45781 11 29 1 0 0 0 | |
| 45782 12 30 1 0 0 0 | |
| 45783 12 31 1 0 0 0 | |
| 45784 13 14 1 0 0 0 | |
| 45785 13 32 1 0 0 0 | |
| 45786 14 15 2 0 0 0 | |
| 45787 14 19 1 0 0 0 | |
| 45788 15 16 1 0 0 0 | |
| 45789 15 33 1 0 0 0 | |
| 45790 16 17 2 0 0 0 | |
| 45791 16 20 1 0 0 0 | |
| 45792 17 18 1 0 0 0 | |
| 45793 17 24 1 0 0 0 | |
| 45794 18 19 2 0 0 0 | |
| 45795 18 22 1 0 0 0 | |
| 45796 19 34 1 0 0 0 | |
| 45797 20 21 1 0 0 0 | |
| 45798 21 35 1 0 0 0 | |
| 45799 21 36 1 0 0 0 | |
| 45800 21 37 1 0 0 0 | |
| 45801 22 23 1 0 0 0 | |
| 45802 23 38 1 0 0 0 | |
| 45803 23 39 1 0 0 0 | |
| 45804 23 40 1 0 0 0 | |
| 45805 24 25 1 0 0 0 | |
| 45806 25 41 1 0 0 0 | |
| 45807 25 42 1 0 0 0 | |
| 45808 25 43 1 0 0 0 | |
| 45809 M END | |
| 45810 > <Name> | |
| 45811 22-16 | |
| 45812 | |
| 45813 > <Family> | |
| 45814 I.1 | |
| 45815 | |
| 45816 > <PC_uM> | |
| 45817 25.900000 | |
| 45818 | |
| 45819 > <TG_uM> | |
| 45820 2.400000 | |
| 45821 | |
| 45822 > <RL_uM> | |
| 45823 3.200000 | |
| 45824 | |
| 45825 > <set> | |
| 45826 1 | |
| 45827 | |
| 45828 $$$$ | |
| 45829 22-22 | |
| 45830 Cerius2 12180216033D 1 1.00000 | |
| 45831 Structure written by MMmdl. | |
| 45832 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 45833 -4.2553 -1.0559 2.2205 N 0 0 0 0 0 0 | |
| 45834 -4.4737 -2.3672 2.1437 C 0 0 0 0 0 0 | |
| 45835 -3.5206 -3.2749 1.9379 N 0 0 0 0 0 0 | |
| 45836 -2.2600 -2.8265 1.8000 C 0 0 0 0 0 0 | |
| 45837 -1.8938 -1.4838 1.8625 C 0 0 0 0 0 0 | |
| 45838 -2.9796 -0.6358 2.0918 C 0 0 0 0 0 0 | |
| 45839 -1.2350 -3.7262 1.5741 C 0 0 0 0 0 0 | |
| 45840 0.0868 -3.2958 1.4276 C 0 0 0 0 0 0 | |
| 45841 0.3887 -1.9416 1.5173 C 0 0 0 0 0 0 | |
| 45842 -0.6037 -1.0473 1.7222 N 0 0 0 0 0 0 | |
| 45843 -2.8024 0.7424 2.1313 N 0 0 0 0 0 0 | |
| 45844 -5.7516 -2.8102 2.2820 N 0 0 0 0 0 0 | |
| 45845 1.7132 -1.4745 1.3665 N 0 0 0 0 0 0 | |
| 45846 2.0939 -0.2543 0.7532 C 0 0 0 0 0 0 | |
| 45847 1.2908 0.3207 -0.2504 C 0 0 0 0 0 0 | |
| 45848 1.6493 1.5172 -0.8796 C 0 0 0 0 0 0 | |
| 45849 2.8061 2.1995 -0.5020 C 0 0 0 0 0 0 | |
| 45850 3.6520 1.6251 0.4472 C 0 0 0 0 0 0 | |
| 45851 3.2829 0.4270 1.0789 C 0 0 0 0 0 0 | |
| 45852 0.7963 2.0426 -1.8172 O 0 0 0 0 0 0 | |
| 45853 1.1889 1.6143 -3.1259 C 0 0 0 0 0 0 | |
| 45854 4.8254 2.1861 0.8831 O 0 0 0 0 0 0 | |
| 45855 5.7225 2.5246 -0.1788 C 0 0 0 0 0 0 | |
| 45856 3.1063 3.3984 -1.0937 O 0 0 0 0 0 0 | |
| 45857 2.5522 4.4718 -0.3240 C 0 0 0 0 0 0 | |
| 45858 2.7108 -2.1597 2.2050 C 0 0 0 0 0 0 | |
| 45859 -1.4573 -4.7887 1.5009 H 0 0 0 0 0 0 | |
| 45860 0.8558 -4.0333 1.2163 H 0 0 0 0 0 0 | |
| 45861 -1.8992 1.0871 2.4434 H 0 0 0 0 0 0 | |
| 45862 -3.6174 1.3059 2.3438 H 0 0 0 0 0 0 | |
| 45863 -5.9483 -3.7987 2.2292 H 0 0 0 0 0 0 | |
| 45864 -6.4968 -2.1480 2.4399 H 0 0 0 0 0 0 | |
| 45865 0.3696 -0.1664 -0.5637 H 0 0 0 0 0 0 | |
| 45866 3.9550 0.0445 1.8440 H 0 0 0 0 0 0 | |
| 45867 0.4878 2.0508 -3.8434 H 0 0 0 0 0 0 | |
| 45868 1.1336 0.5238 -3.2158 H 0 0 0 0 0 0 | |
| 45869 2.1951 1.9679 -3.3754 H 0 0 0 0 0 0 | |
| 45870 6.7414 2.4512 0.2136 H 0 0 0 0 0 0 | |
| 45871 5.5621 3.5595 -0.4938 H 0 0 0 0 0 0 | |
| 45872 5.6412 1.8406 -1.0315 H 0 0 0 0 0 0 | |
| 45873 2.8124 5.4090 -0.8248 H 0 0 0 0 0 0 | |
| 45874 2.9782 4.4961 0.6850 H 0 0 0 0 0 0 | |
| 45875 1.4600 4.4033 -0.2763 H 0 0 0 0 0 0 | |
| 45876 2.8740 -1.6009 3.1343 H 0 0 0 0 0 0 | |
| 45877 3.6643 -2.2597 1.6730 H 0 0 0 0 0 0 | |
| 45878 2.4241 -3.1750 2.4973 H 0 0 0 0 0 0 | |
| 45879 1 2 2 0 0 0 | |
| 45880 1 6 1 0 0 0 | |
| 45881 2 3 1 0 0 0 | |
| 45882 2 12 1 0 0 0 | |
| 45883 3 4 2 0 0 0 | |
| 45884 4 5 1 0 0 0 | |
| 45885 4 7 1 0 0 0 | |
| 45886 5 6 2 0 0 0 | |
| 45887 5 10 1 0 0 0 | |
| 45888 6 11 1 0 0 0 | |
| 45889 7 8 2 0 0 0 | |
| 45890 7 27 1 0 0 0 | |
| 45891 8 9 1 0 0 0 | |
| 45892 8 28 1 0 0 0 | |
| 45893 9 10 2 0 0 0 | |
| 45894 9 13 1 0 0 0 | |
| 45895 11 29 1 0 0 0 | |
| 45896 11 30 1 0 0 0 | |
| 45897 12 31 1 0 0 0 | |
| 45898 12 32 1 0 0 0 | |
| 45899 13 14 1 0 0 0 | |
| 45900 13 26 1 0 0 0 | |
| 45901 14 15 2 0 0 0 | |
| 45902 14 19 1 0 0 0 | |
| 45903 15 16 1 0 0 0 | |
| 45904 15 33 1 0 0 0 | |
| 45905 16 17 2 0 0 0 | |
| 45906 16 20 1 0 0 0 | |
| 45907 17 18 1 0 0 0 | |
| 45908 17 24 1 0 0 0 | |
| 45909 18 19 2 0 0 0 | |
| 45910 18 22 1 0 0 0 | |
| 45911 19 34 1 0 0 0 | |
| 45912 20 21 1 0 0 0 | |
| 45913 21 35 1 0 0 0 | |
| 45914 21 36 1 0 0 0 | |
| 45915 21 37 1 0 0 0 | |
| 45916 22 23 1 0 0 0 | |
| 45917 23 38 1 0 0 0 | |
| 45918 23 39 1 0 0 0 | |
| 45919 23 40 1 0 0 0 | |
| 45920 24 25 1 0 0 0 | |
| 45921 25 41 1 0 0 0 | |
| 45922 25 42 1 0 0 0 | |
| 45923 25 43 1 0 0 0 | |
| 45924 26 44 1 0 0 0 | |
| 45925 26 45 1 0 0 0 | |
| 45926 26 46 1 0 0 0 | |
| 45927 M END | |
| 45928 > <Name> | |
| 45929 22-22 | |
| 45930 | |
| 45931 > <Family> | |
| 45932 I.1 | |
| 45933 | |
| 45934 > <PC_uM> | |
| 45935 0.021000 | |
| 45936 | |
| 45937 > <TG_uM> | |
| 45938 0.007600 | |
| 45939 | |
| 45940 > <RL_uM> | |
| 45941 0.003700 | |
| 45942 | |
| 45943 > <set> | |
| 45944 0 | |
| 45945 | |
| 45946 $$$$ | |
| 45947 22-23 | |
| 45948 Cerius2 12180216033D 1 1.00000 | |
| 45949 Structure written by MMmdl. | |
| 45950 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 45951 -3.2787 -1.1057 0.5269 N 0 0 0 0 0 0 | |
| 45952 -3.3767 -2.3503 0.9902 C 0 0 0 0 0 0 | |
| 45953 -2.3334 -3.1209 1.2943 N 0 0 0 0 0 0 | |
| 45954 -1.1069 -2.5963 1.1198 C 0 0 0 0 0 0 | |
| 45955 -0.8638 -1.3121 0.6424 C 0 0 0 0 0 0 | |
| 45956 -2.0359 -0.6111 0.3495 C 0 0 0 0 0 0 | |
| 45957 0.0108 -3.3494 1.4238 C 0 0 0 0 0 0 | |
| 45958 1.3017 -2.8366 1.2533 C 0 0 0 0 0 0 | |
| 45959 1.4822 -1.5477 0.7650 C 0 0 0 0 0 0 | |
| 45960 0.3937 -0.7999 0.4704 N 0 0 0 0 0 0 | |
| 45961 -1.9788 0.7060 -0.0910 N 0 0 0 0 0 0 | |
| 45962 -4.6205 -2.8694 1.1671 N 0 0 0 0 0 0 | |
| 45963 2.7500 -0.9748 0.5844 N 0 0 0 0 0 0 | |
| 45964 3.0038 0.2553 -0.0795 C 0 0 0 0 0 0 | |
| 45965 2.6619 0.3745 -1.4392 C 0 0 0 0 0 0 | |
| 45966 2.9311 1.5425 -2.1462 C 0 0 0 0 0 0 | |
| 45967 3.5465 2.6140 -1.5048 C 0 0 0 0 0 0 | |
| 45968 3.8919 2.5390 -0.1473 C 0 0 0 0 0 0 | |
| 45969 3.6189 1.3562 0.5880 C 0 0 0 0 0 0 | |
| 45970 4.5025 3.6346 0.4859 C 0 0 0 0 0 0 | |
| 45971 4.8397 3.5867 1.8379 C 0 0 0 0 0 0 | |
| 45972 4.5658 2.4438 2.5770 C 0 0 0 0 0 0 | |
| 45973 3.9608 1.3456 1.9612 C 0 0 0 0 0 0 | |
| 45974 3.9567 -1.7814 0.8047 C 0 0 0 0 0 0 | |
| 45975 -0.1100 -4.3617 1.8042 H 0 0 0 0 0 0 | |
| 45976 2.1387 -3.4774 1.5118 H 0 0 0 0 0 0 | |
| 45977 -1.1506 0.9893 -0.6071 H 0 0 0 0 0 0 | |
| 45978 -2.8567 1.1520 -0.3306 H 0 0 0 0 0 0 | |
| 45979 -4.7262 -3.8097 1.5184 H 0 0 0 0 0 0 | |
| 45980 -5.4323 -2.3110 0.9481 H 0 0 0 0 0 0 | |
| 45981 2.1897 -0.4592 -1.9564 H 0 0 0 0 0 0 | |
| 45982 2.6648 1.6163 -3.1988 H 0 0 0 0 0 0 | |
| 45983 3.7507 3.5184 -2.0778 H 0 0 0 0 0 0 | |
| 45984 4.7190 4.5447 -0.0736 H 0 0 0 0 0 0 | |
| 45985 5.3106 4.4455 2.3129 H 0 0 0 0 0 0 | |
| 45986 4.8183 2.4033 3.6351 H 0 0 0 0 0 0 | |
| 45987 3.7472 0.4705 2.5736 H 0 0 0 0 0 0 | |
| 45988 4.8819 -1.2136 0.6464 H 0 0 0 0 0 0 | |
| 45989 3.9832 -2.6304 0.1116 H 0 0 0 0 0 0 | |
| 45990 3.9925 -2.1552 1.8342 H 0 0 0 0 0 0 | |
| 45991 1 2 2 0 0 0 | |
| 45992 1 6 1 0 0 0 | |
| 45993 2 3 1 0 0 0 | |
| 45994 2 12 1 0 0 0 | |
| 45995 3 4 2 0 0 0 | |
| 45996 4 5 1 0 0 0 | |
| 45997 4 7 1 0 0 0 | |
| 45998 5 6 2 0 0 0 | |
| 45999 5 10 1 0 0 0 | |
| 46000 6 11 1 0 0 0 | |
| 46001 7 8 2 0 0 0 | |
| 46002 7 25 1 0 0 0 | |
| 46003 8 9 1 0 0 0 | |
| 46004 8 26 1 0 0 0 | |
| 46005 9 10 2 0 0 0 | |
| 46006 9 13 1 0 0 0 | |
| 46007 11 27 1 0 0 0 | |
| 46008 11 28 1 0 0 0 | |
| 46009 12 29 1 0 0 0 | |
| 46010 12 30 1 0 0 0 | |
| 46011 13 14 1 0 0 0 | |
| 46012 13 24 1 0 0 0 | |
| 46013 14 15 2 0 0 0 | |
| 46014 14 19 1 0 0 0 | |
| 46015 15 16 1 0 0 0 | |
| 46016 15 31 1 0 0 0 | |
| 46017 16 17 2 0 0 0 | |
| 46018 16 32 1 0 0 0 | |
| 46019 17 18 1 0 0 0 | |
| 46020 17 33 1 0 0 0 | |
| 46021 18 19 2 0 0 0 | |
| 46022 18 20 1 0 0 0 | |
| 46023 19 23 1 0 0 0 | |
| 46024 20 21 2 0 0 0 | |
| 46025 20 34 1 0 0 0 | |
| 46026 21 22 1 0 0 0 | |
| 46027 21 35 1 0 0 0 | |
| 46028 22 23 2 0 0 0 | |
| 46029 22 36 1 0 0 0 | |
| 46030 23 37 1 0 0 0 | |
| 46031 24 38 1 0 0 0 | |
| 46032 24 39 1 0 0 0 | |
| 46033 24 40 1 0 0 0 | |
| 46034 M END | |
| 46035 > <Name> | |
| 46036 22-23 | |
| 46037 | |
| 46038 > <Family> | |
| 46039 I.1 | |
| 46040 | |
| 46041 > <PC_uM> | |
| 46042 5.100000 | |
| 46043 | |
| 46044 > <TG_uM> | |
| 46045 2.100000 | |
| 46046 | |
| 46047 > <RL_uM> | |
| 46048 3.300000 | |
| 46049 | |
| 46050 > <set> | |
| 46051 0 | |
| 46052 | |
| 46053 $$$$ | |
| 46054 22-17 | |
| 46055 Cerius2 12180216033D 1 1.00000 | |
| 46056 Structure written by MMmdl. | |
| 46057 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 46058 -4.4756 -1.4215 1.8071 N 0 0 0 0 0 0 | |
| 46059 -4.4624 -2.7134 2.1301 C 0 0 0 0 0 0 | |
| 46060 -3.3645 -3.4674 2.1610 N 0 0 0 0 0 0 | |
| 46061 -2.1995 -2.8755 1.8421 C 0 0 0 0 0 0 | |
| 46062 -2.0726 -1.5326 1.4893 C 0 0 0 0 0 0 | |
| 46063 -3.2911 -0.8503 1.5054 C 0 0 0 0 0 0 | |
| 46064 -1.0317 -3.6161 1.8510 C 0 0 0 0 0 0 | |
| 46065 0.1946 -3.0325 1.5250 C 0 0 0 0 0 0 | |
| 46066 0.2486 -1.6852 1.1932 C 0 0 0 0 0 0 | |
| 46067 -0.8775 -0.9465 1.1696 N 0 0 0 0 0 0 | |
| 46068 -3.3565 0.4866 1.1287 N 0 0 0 0 0 0 | |
| 46069 -5.6453 -3.3037 2.4470 N 0 0 0 0 0 0 | |
| 46070 1.4934 -1.1312 0.8494 N 0 0 0 0 0 0 | |
| 46071 1.8439 0.0706 0.2096 C 0 0 0 0 0 0 | |
| 46072 0.9339 0.8710 -0.4855 C 0 0 0 0 0 0 | |
| 46073 1.3404 2.0562 -1.1115 C 0 0 0 0 0 0 | |
| 46074 2.6770 2.4725 -1.0624 C 0 0 0 0 0 0 | |
| 46075 3.6159 1.6763 -0.3730 C 0 0 0 0 0 0 | |
| 46076 3.1855 0.4884 0.2483 C 0 0 0 0 0 0 | |
| 46077 3.1013 3.6585 -1.6840 C 0 0 0 0 0 0 | |
| 46078 4.4385 4.0544 -1.6251 C 0 0 0 0 0 0 | |
| 46079 5.3660 3.2702 -0.9456 C 0 0 0 0 0 0 | |
| 46080 4.9582 2.0888 -0.3236 C 0 0 0 0 0 0 | |
| 46081 -1.0643 -4.6715 2.1128 H 0 0 0 0 0 0 | |
| 46082 1.0944 -3.6417 1.5323 H 0 0 0 0 0 0 | |
| 46083 -2.5320 1.0570 1.2935 H 0 0 0 0 0 0 | |
| 46084 -4.2598 0.9406 1.2006 H 0 0 0 0 0 0 | |
| 46085 -5.6671 -4.2819 2.6947 H 0 0 0 0 0 0 | |
| 46086 -6.4961 -2.7608 2.4314 H 0 0 0 0 0 0 | |
| 46087 2.2747 -1.6221 1.2818 H 0 0 0 0 0 0 | |
| 46088 -0.1121 0.5865 -0.5687 H 0 0 0 0 0 0 | |
| 46089 0.5962 2.6492 -1.6423 H 0 0 0 0 0 0 | |
| 46090 3.9164 -0.1226 0.7787 H 0 0 0 0 0 0 | |
| 46091 2.3900 4.2853 -2.2210 H 0 0 0 0 0 0 | |
| 46092 4.7548 4.9759 -2.1108 H 0 0 0 0 0 0 | |
| 46093 6.4095 3.5773 -0.8987 H 0 0 0 0 0 0 | |
| 46094 5.7003 1.4894 0.2032 H 0 0 0 0 0 0 | |
| 46095 1 2 2 0 0 0 | |
| 46096 1 6 1 0 0 0 | |
| 46097 2 3 1 0 0 0 | |
| 46098 2 12 1 0 0 0 | |
| 46099 3 4 2 0 0 0 | |
| 46100 4 5 1 0 0 0 | |
| 46101 4 7 1 0 0 0 | |
| 46102 5 6 2 0 0 0 | |
| 46103 5 10 1 0 0 0 | |
| 46104 6 11 1 0 0 0 | |
| 46105 7 8 2 0 0 0 | |
| 46106 7 24 1 0 0 0 | |
| 46107 8 9 1 0 0 0 | |
| 46108 8 25 1 0 0 0 | |
| 46109 9 10 2 0 0 0 | |
| 46110 9 13 1 0 0 0 | |
| 46111 11 26 1 0 0 0 | |
| 46112 11 27 1 0 0 0 | |
| 46113 12 28 1 0 0 0 | |
| 46114 12 29 1 0 0 0 | |
| 46115 13 14 1 0 0 0 | |
| 46116 13 30 1 0 0 0 | |
| 46117 14 15 2 0 0 0 | |
| 46118 14 19 1 0 0 0 | |
| 46119 15 16 1 0 0 0 | |
| 46120 15 31 1 0 0 0 | |
| 46121 16 17 2 0 0 0 | |
| 46122 16 32 1 0 0 0 | |
| 46123 17 18 1 0 0 0 | |
| 46124 17 20 1 0 0 0 | |
| 46125 18 19 2 0 0 0 | |
| 46126 18 23 1 0 0 0 | |
| 46127 19 33 1 0 0 0 | |
| 46128 20 21 2 0 0 0 | |
| 46129 20 34 1 0 0 0 | |
| 46130 21 22 1 0 0 0 | |
| 46131 21 35 1 0 0 0 | |
| 46132 22 23 2 0 0 0 | |
| 46133 22 36 1 0 0 0 | |
| 46134 23 37 1 0 0 0 | |
| 46135 M END | |
| 46136 > <Name> | |
| 46137 22-17 | |
| 46138 | |
| 46139 > <Family> | |
| 46140 I.1 | |
| 46141 | |
| 46142 > <PC_uM> | |
| 46143 15.000000 | |
| 46144 | |
| 46145 > <TG_uM> | |
| 46146 1.100000 | |
| 46147 | |
| 46148 > <RL_uM> | |
| 46149 2.000000 | |
| 46150 | |
| 46151 > <set> | |
| 46152 1 | |
| 46153 | |
| 46154 $$$$ | |
| 46155 22-24 | |
| 46156 Cerius2 12180216033D 1 1.00000 | |
| 46157 Structure written by MMmdl. | |
| 46158 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 46159 -4.4803 -0.8680 1.4201 N 0 0 0 0 0 0 | |
| 46160 -4.6822 -2.1839 1.4479 C 0 0 0 0 0 0 | |
| 46161 -3.7137 -3.0930 1.3467 N 0 0 0 0 0 0 | |
| 46162 -2.4546 -2.6410 1.2076 C 0 0 0 0 0 0 | |
| 46163 -2.1046 -1.2930 1.1673 C 0 0 0 0 0 0 | |
| 46164 -3.2060 -0.4432 1.2926 C 0 0 0 0 0 0 | |
| 46165 -1.4140 -3.5430 1.0877 C 0 0 0 0 0 0 | |
| 46166 -0.0932 -3.1092 0.9430 C 0 0 0 0 0 0 | |
| 46167 0.1919 -1.7484 0.9265 C 0 0 0 0 0 0 | |
| 46168 -0.8155 -0.8532 1.0281 N 0 0 0 0 0 0 | |
| 46169 -3.0454 0.9355 1.2192 N 0 0 0 0 0 0 | |
| 46170 -5.9586 -2.6309 1.5857 N 0 0 0 0 0 0 | |
| 46171 1.5161 -1.2807 0.7750 N 0 0 0 0 0 0 | |
| 46172 1.9102 -0.1239 0.0569 C 0 0 0 0 0 0 | |
| 46173 1.1288 0.3563 -1.0085 C 0 0 0 0 0 0 | |
| 46174 1.4974 1.4850 -1.7518 C 0 0 0 0 0 0 | |
| 46175 2.6744 2.1797 -1.4572 C 0 0 0 0 0 0 | |
| 46176 3.4871 1.7241 -0.3990 C 0 0 0 0 0 0 | |
| 46177 3.0950 0.5841 0.3350 C 0 0 0 0 0 0 | |
| 46178 3.0617 3.3138 -2.1902 C 0 0 0 0 0 0 | |
| 46179 4.2411 3.9926 -1.8808 C 0 0 0 0 0 0 | |
| 46180 5.0454 3.5460 -0.8369 C 0 0 0 0 0 0 | |
| 46181 4.6714 2.4198 -0.1010 C 0 0 0 0 0 0 | |
| 46182 2.4951 -1.8816 1.6954 C 0 0 0 0 0 0 | |
| 46183 -1.6227 -4.6107 1.0979 H 0 0 0 0 0 0 | |
| 46184 0.6897 -3.8517 0.8170 H 0 0 0 0 0 0 | |
| 46185 -2.1534 1.3182 1.5195 H 0 0 0 0 0 0 | |
| 46186 -3.8714 1.5054 1.3596 H 0 0 0 0 0 0 | |
| 46187 -6.1429 -3.6230 1.6081 H 0 0 0 0 0 0 | |
| 46188 -6.7159 -1.9681 1.6632 H 0 0 0 0 0 0 | |
| 46189 0.2103 -0.1548 -1.2937 H 0 0 0 0 0 0 | |
| 46190 0.8512 1.8097 -2.5665 H 0 0 0 0 0 0 | |
| 46191 3.7438 0.2690 1.1502 H 0 0 0 0 0 0 | |
| 46192 2.4446 3.6779 -3.0110 H 0 0 0 0 0 0 | |
| 46193 4.5308 4.8703 -2.4559 H 0 0 0 0 0 0 | |
| 46194 5.9660 4.0735 -0.5934 H 0 0 0 0 0 0 | |
| 46195 5.3165 2.0876 0.7120 H 0 0 0 0 0 0 | |
| 46196 2.6507 -1.2297 2.5633 H 0 0 0 0 0 0 | |
| 46197 3.4546 -2.0453 1.1906 H 0 0 0 0 0 0 | |
| 46198 2.1935 -2.8571 2.0910 H 0 0 0 0 0 0 | |
| 46199 1 2 2 0 0 0 | |
| 46200 1 6 1 0 0 0 | |
| 46201 2 3 1 0 0 0 | |
| 46202 2 12 1 0 0 0 | |
| 46203 3 4 2 0 0 0 | |
| 46204 4 5 1 0 0 0 | |
| 46205 4 7 1 0 0 0 | |
| 46206 5 6 2 0 0 0 | |
| 46207 5 10 1 0 0 0 | |
| 46208 6 11 1 0 0 0 | |
| 46209 7 8 2 0 0 0 | |
| 46210 7 25 1 0 0 0 | |
| 46211 8 9 1 0 0 0 | |
| 46212 8 26 1 0 0 0 | |
| 46213 9 10 2 0 0 0 | |
| 46214 9 13 1 0 0 0 | |
| 46215 11 27 1 0 0 0 | |
| 46216 11 28 1 0 0 0 | |
| 46217 12 29 1 0 0 0 | |
| 46218 12 30 1 0 0 0 | |
| 46219 13 14 1 0 0 0 | |
| 46220 13 24 1 0 0 0 | |
| 46221 14 15 2 0 0 0 | |
| 46222 14 19 1 0 0 0 | |
| 46223 15 16 1 0 0 0 | |
| 46224 15 31 1 0 0 0 | |
| 46225 16 17 2 0 0 0 | |
| 46226 16 32 1 0 0 0 | |
| 46227 17 18 1 0 0 0 | |
| 46228 17 20 1 0 0 0 | |
| 46229 18 19 2 0 0 0 | |
| 46230 18 23 1 0 0 0 | |
| 46231 19 33 1 0 0 0 | |
| 46232 20 21 2 0 0 0 | |
| 46233 20 34 1 0 0 0 | |
| 46234 21 22 1 0 0 0 | |
| 46235 21 35 1 0 0 0 | |
| 46236 22 23 2 0 0 0 | |
| 46237 22 36 1 0 0 0 | |
| 46238 23 37 1 0 0 0 | |
| 46239 24 38 1 0 0 0 | |
| 46240 24 39 1 0 0 0 | |
| 46241 24 40 1 0 0 0 | |
| 46242 M END | |
| 46243 > <Name> | |
| 46244 22-24 | |
| 46245 | |
| 46246 > <Family> | |
| 46247 I.1 | |
| 46248 | |
| 46249 > <PC_uM> | |
| 46250 0.031700 | |
| 46251 | |
| 46252 > <TG_uM> | |
| 46253 0.014500 | |
| 46254 | |
| 46255 > <RL_uM> | |
| 46256 0.009900 | |
| 46257 | |
| 46258 > <set> | |
| 46259 0 | |
| 46260 | |
| 46261 $$$$ | |
| 46262 22-10 | |
| 46263 Cerius2 12180216033D 1 1.00000 | |
| 46264 Structure written by MMmdl. | |
| 46265 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 46266 -3.6242 -0.6345 1.3679 N 0 0 0 0 0 0 | |
| 46267 -3.6239 -1.9447 1.6063 C 0 0 0 0 0 0 | |
| 46268 -2.5326 -2.7089 1.5932 N 0 0 0 0 0 0 | |
| 46269 -1.3610 -2.1080 1.3185 C 0 0 0 0 0 0 | |
| 46270 -1.2206 -0.7463 1.0541 C 0 0 0 0 0 0 | |
| 46271 -2.4333 -0.0555 1.1092 C 0 0 0 0 0 0 | |
| 46272 -0.1999 -2.8582 1.2848 C 0 0 0 0 0 0 | |
| 46273 1.0331 -2.2659 1.0026 C 0 0 0 0 0 0 | |
| 46274 1.1008 -0.9004 0.7586 C 0 0 0 0 0 0 | |
| 46275 -0.0187 -0.1516 0.7780 N 0 0 0 0 0 0 | |
| 46276 -2.4853 1.3036 0.8202 N 0 0 0 0 0 0 | |
| 46277 -4.8133 -2.5439 1.8787 N 0 0 0 0 0 0 | |
| 46278 2.3522 -0.3379 0.4556 N 0 0 0 0 0 0 | |
| 46279 2.7185 0.8985 -0.1033 C 0 0 0 0 0 0 | |
| 46280 1.8188 1.7604 -0.7410 C 0 0 0 0 0 0 | |
| 46281 2.2441 2.9769 -1.2883 C 0 0 0 0 0 0 | |
| 46282 3.5825 3.3502 -1.2102 C 0 0 0 0 0 0 | |
| 46283 4.4960 2.5054 -0.5886 C 0 0 0 0 0 0 | |
| 46284 4.0662 1.2910 -0.0440 C 0 0 0 0 0 0 | |
| 46285 -0.2430 -3.9280 1.4776 H 0 0 0 0 0 0 | |
| 46286 1.9274 -2.8825 0.9745 H 0 0 0 0 0 0 | |
| 46287 -1.6568 1.8548 1.0256 H 0 0 0 0 0 0 | |
| 46288 -3.3850 1.7600 0.9178 H 0 0 0 0 0 0 | |
| 46289 -4.8448 -3.5358 2.0623 H 0 0 0 0 0 0 | |
| 46290 -5.6593 -1.9935 1.8949 H 0 0 0 0 0 0 | |
| 46291 3.1275 -0.8638 0.8565 H 0 0 0 0 0 0 | |
| 46292 0.7678 1.4995 -0.8379 H 0 0 0 0 0 0 | |
| 46293 1.5245 3.6299 -1.7791 H 0 0 0 0 0 0 | |
| 46294 3.9128 4.2958 -1.6362 H 0 0 0 0 0 0 | |
| 46295 5.5455 2.7874 -0.5259 H 0 0 0 0 0 0 | |
| 46296 4.8037 0.6486 0.4360 H 0 0 0 0 0 0 | |
| 46297 1 2 2 0 0 0 | |
| 46298 1 6 1 0 0 0 | |
| 46299 2 3 1 0 0 0 | |
| 46300 2 12 1 0 0 0 | |
| 46301 3 4 2 0 0 0 | |
| 46302 4 5 1 0 0 0 | |
| 46303 4 7 1 0 0 0 | |
| 46304 5 6 2 0 0 0 | |
| 46305 5 10 1 0 0 0 | |
| 46306 6 11 1 0 0 0 | |
| 46307 7 8 2 0 0 0 | |
| 46308 7 20 1 0 0 0 | |
| 46309 8 9 1 0 0 0 | |
| 46310 8 21 1 0 0 0 | |
| 46311 9 10 2 0 0 0 | |
| 46312 9 13 1 0 0 0 | |
| 46313 11 22 1 0 0 0 | |
| 46314 11 23 1 0 0 0 | |
| 46315 12 24 1 0 0 0 | |
| 46316 12 25 1 0 0 0 | |
| 46317 13 14 1 0 0 0 | |
| 46318 13 26 1 0 0 0 | |
| 46319 14 15 2 0 0 0 | |
| 46320 14 19 1 0 0 0 | |
| 46321 15 16 1 0 0 0 | |
| 46322 15 27 1 0 0 0 | |
| 46323 16 17 2 0 0 0 | |
| 46324 16 28 1 0 0 0 | |
| 46325 17 18 1 0 0 0 | |
| 46326 17 29 1 0 0 0 | |
| 46327 18 19 2 0 0 0 | |
| 46328 18 30 1 0 0 0 | |
| 46329 19 31 1 0 0 0 | |
| 46330 M END | |
| 46331 > <Name> | |
| 46332 22-10 | |
| 46333 | |
| 46334 > <Family> | |
| 46335 I.1 | |
| 46336 | |
| 46337 > <PC_uM> | |
| 46338 8.300000 | |
| 46339 | |
| 46340 > <TG_uM> | |
| 46341 0.300000 | |
| 46342 | |
| 46343 > <RL_uM> | |
| 46344 0.430000 | |
| 46345 | |
| 46346 > <set> | |
| 46347 0 | |
| 46348 | |
| 46349 $$$$ | |
| 46350 22-18 | |
| 46351 Cerius2 12180216033D 1 1.00000 | |
| 46352 Structure written by MMmdl. | |
| 46353 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 46354 -3.6364 -0.3449 1.0798 N 0 0 0 0 0 0 | |
| 46355 -3.7643 -1.6703 1.0643 C 0 0 0 0 0 0 | |
| 46356 -2.7453 -2.5202 0.9456 N 0 0 0 0 0 0 | |
| 46357 -1.5123 -1.9943 0.8348 C 0 0 0 0 0 0 | |
| 46358 -1.2383 -0.6283 0.8403 C 0 0 0 0 0 0 | |
| 46359 -2.3869 0.1542 0.9799 C 0 0 0 0 0 0 | |
| 46360 -0.4216 -2.8327 0.6992 C 0 0 0 0 0 0 | |
| 46361 0.8740 -2.3214 0.5832 C 0 0 0 0 0 0 | |
| 46362 1.0823 -0.9468 0.6116 C 0 0 0 0 0 0 | |
| 46363 0.0253 -0.1129 0.7294 N 0 0 0 0 0 0 | |
| 46364 -2.3033 1.5414 0.9516 N 0 0 0 0 0 0 | |
| 46365 -5.0148 -2.1921 1.1740 N 0 0 0 0 0 0 | |
| 46366 2.3800 -0.4029 0.4905 N 0 0 0 0 0 0 | |
| 46367 2.7222 0.7886 -0.1958 C 0 0 0 0 0 0 | |
| 46368 1.9191 1.2669 -1.2497 C 0 0 0 0 0 0 | |
| 46369 2.2404 2.4302 -1.9602 C 0 0 0 0 0 0 | |
| 46370 3.3837 3.1497 -1.6368 C 0 0 0 0 0 0 | |
| 46371 4.2025 2.7027 -0.6067 C 0 0 0 0 0 0 | |
| 46372 3.8762 1.5372 0.1002 C 0 0 0 0 0 0 | |
| 46373 3.3795 -0.9740 1.4078 C 0 0 0 0 0 0 | |
| 46374 -0.5701 -3.9102 0.6743 H 0 0 0 0 0 0 | |
| 46375 1.6992 -3.0142 0.4445 H 0 0 0 0 0 0 | |
| 46376 -1.4372 1.9635 1.2742 H 0 0 0 0 0 0 | |
| 46377 -3.1615 2.0594 1.1007 H 0 0 0 0 0 0 | |
| 46378 -5.1431 -3.1931 1.1644 H 0 0 0 0 0 0 | |
| 46379 -5.8088 -1.5755 1.2644 H 0 0 0 0 0 0 | |
| 46380 1.0223 0.7263 -1.5490 H 0 0 0 0 0 0 | |
| 46381 1.5937 2.7669 -2.7685 H 0 0 0 0 0 0 | |
| 46382 3.6371 4.0541 -2.1863 H 0 0 0 0 0 0 | |
| 46383 5.1013 3.2593 -0.3459 H 0 0 0 0 0 0 | |
| 46384 4.5531 1.2439 0.8997 H 0 0 0 0 0 0 | |
| 46385 3.5059 -0.3262 2.2834 H 0 0 0 0 0 0 | |
| 46386 4.3463 -1.0931 0.9044 H 0 0 0 0 0 0 | |
| 46387 3.1154 -1.9646 1.7927 H 0 0 0 0 0 0 | |
| 46388 1 2 2 0 0 0 | |
| 46389 1 6 1 0 0 0 | |
| 46390 2 3 1 0 0 0 | |
| 46391 2 12 1 0 0 0 | |
| 46392 3 4 2 0 0 0 | |
| 46393 4 5 1 0 0 0 | |
| 46394 4 7 1 0 0 0 | |
| 46395 5 6 2 0 0 0 | |
| 46396 5 10 1 0 0 0 | |
| 46397 6 11 1 0 0 0 | |
| 46398 7 8 2 0 0 0 | |
| 46399 7 21 1 0 0 0 | |
| 46400 8 9 1 0 0 0 | |
| 46401 8 22 1 0 0 0 | |
| 46402 9 10 2 0 0 0 | |
| 46403 9 13 1 0 0 0 | |
| 46404 11 23 1 0 0 0 | |
| 46405 11 24 1 0 0 0 | |
| 46406 12 25 1 0 0 0 | |
| 46407 12 26 1 0 0 0 | |
| 46408 13 14 1 0 0 0 | |
| 46409 13 20 1 0 0 0 | |
| 46410 14 15 2 0 0 0 | |
| 46411 14 19 1 0 0 0 | |
| 46412 15 16 1 0 0 0 | |
| 46413 15 27 1 0 0 0 | |
| 46414 16 17 2 0 0 0 | |
| 46415 16 28 1 0 0 0 | |
| 46416 17 18 1 0 0 0 | |
| 46417 17 29 1 0 0 0 | |
| 46418 18 19 2 0 0 0 | |
| 46419 18 30 1 0 0 0 | |
| 46420 19 31 1 0 0 0 | |
| 46421 20 32 1 0 0 0 | |
| 46422 20 33 1 0 0 0 | |
| 46423 20 34 1 0 0 0 | |
| 46424 M END | |
| 46425 > <Name> | |
| 46426 22-18 | |
| 46427 | |
| 46428 > <Family> | |
| 46429 I.1 | |
| 46430 | |
| 46431 > <PC_uM> | |
| 46432 0.099500 | |
| 46433 | |
| 46434 > <TG_uM> | |
| 46435 0.002200 | |
| 46436 | |
| 46437 > <RL_uM> | |
| 46438 0.001300 | |
| 46439 | |
| 46440 > <set> | |
| 46441 2 | |
| 46442 | |
| 46443 $$$$ | |
| 46444 22-13 | |
| 46445 Cerius2 12180216033D 1 1.00000 | |
| 46446 Structure written by MMmdl. | |
| 46447 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 46448 -3.6223 -0.8680 1.5502 N 0 0 0 0 0 0 | |
| 46449 -3.6222 -2.1766 1.7968 C 0 0 0 0 0 0 | |
| 46450 -2.5311 -2.9411 1.7886 N 0 0 0 0 0 0 | |
| 46451 -1.3594 -2.3422 1.5105 C 0 0 0 0 0 0 | |
| 46452 -1.2188 -0.9822 1.2376 C 0 0 0 0 0 0 | |
| 46453 -2.4312 -0.2909 1.2881 C 0 0 0 0 0 0 | |
| 46454 -0.1982 -3.0928 1.4816 C 0 0 0 0 0 0 | |
| 46455 1.0348 -2.5024 1.1958 C 0 0 0 0 0 0 | |
| 46456 1.1023 -1.1386 0.9434 C 0 0 0 0 0 0 | |
| 46457 -0.0169 -0.3893 0.9581 N 0 0 0 0 0 0 | |
| 46458 -2.4826 1.0664 0.9905 N 0 0 0 0 0 0 | |
| 46459 -4.8118 -2.7738 2.0728 N 0 0 0 0 0 0 | |
| 46460 2.3534 -0.5771 0.6370 N 0 0 0 0 0 0 | |
| 46461 2.7170 0.6559 0.0701 C 0 0 0 0 0 0 | |
| 46462 1.8151 1.5083 -0.5785 C 0 0 0 0 0 0 | |
| 46463 2.2362 2.7240 -1.1331 C 0 0 0 0 0 0 | |
| 46464 3.5726 3.0998 -1.0481 C 0 0 0 0 0 0 | |
| 46465 4.4906 2.2681 -0.4169 C 0 0 0 0 0 0 | |
| 46466 4.0629 1.0549 0.1343 C 0 0 0 0 0 0 | |
| 46467 4.0910 4.5924 -1.7291 Cl 0 0 0 0 0 0 | |
| 46468 -0.2415 -4.1613 1.6811 H 0 0 0 0 0 0 | |
| 46469 1.9292 -3.1191 1.1714 H 0 0 0 0 0 0 | |
| 46470 -1.6540 1.6185 1.1929 H 0 0 0 0 0 0 | |
| 46471 -3.3821 1.5237 1.0850 H 0 0 0 0 0 0 | |
| 46472 -4.8436 -3.7646 2.2623 H 0 0 0 0 0 0 | |
| 46473 -5.6577 -2.2232 2.0854 H 0 0 0 0 0 0 | |
| 46474 3.1288 -1.0995 1.0422 H 0 0 0 0 0 0 | |
| 46475 0.7662 1.2408 -0.6791 H 0 0 0 0 0 0 | |
| 46476 1.5108 3.3638 -1.6303 H 0 0 0 0 0 0 | |
| 46477 5.5388 2.5490 -0.3469 H 0 0 0 0 0 0 | |
| 46478 4.8007 0.4196 0.6230 H 0 0 0 0 0 0 | |
| 46479 1 2 2 0 0 0 | |
| 46480 1 6 1 0 0 0 | |
| 46481 2 3 1 0 0 0 | |
| 46482 2 12 1 0 0 0 | |
| 46483 3 4 2 0 0 0 | |
| 46484 4 5 1 0 0 0 | |
| 46485 4 7 1 0 0 0 | |
| 46486 5 6 2 0 0 0 | |
| 46487 5 10 1 0 0 0 | |
| 46488 6 11 1 0 0 0 | |
| 46489 7 8 2 0 0 0 | |
| 46490 7 21 1 0 0 0 | |
| 46491 8 9 1 0 0 0 | |
| 46492 8 22 1 0 0 0 | |
| 46493 9 10 2 0 0 0 | |
| 46494 9 13 1 0 0 0 | |
| 46495 11 23 1 0 0 0 | |
| 46496 11 24 1 0 0 0 | |
| 46497 12 25 1 0 0 0 | |
| 46498 12 26 1 0 0 0 | |
| 46499 13 14 1 0 0 0 | |
| 46500 13 27 1 0 0 0 | |
| 46501 14 15 2 0 0 0 | |
| 46502 14 19 1 0 0 0 | |
| 46503 15 16 1 0 0 0 | |
| 46504 15 28 1 0 0 0 | |
| 46505 16 17 2 0 0 0 | |
| 46506 16 29 1 0 0 0 | |
| 46507 17 18 1 0 0 0 | |
| 46508 17 20 1 0 0 0 | |
| 46509 18 19 2 0 0 0 | |
| 46510 18 30 1 0 0 0 | |
| 46511 19 31 1 0 0 0 | |
| 46512 M END | |
| 46513 > <Name> | |
| 46514 22-13 | |
| 46515 | |
| 46516 > <Family> | |
| 46517 I.1 | |
| 46518 | |
| 46519 > <PC_uM> | |
| 46520 14.600000 | |
| 46521 | |
| 46522 > <TG_uM> | |
| 46523 0.830000 | |
| 46524 | |
| 46525 > <RL_uM> | |
| 46526 0.820000 | |
| 46527 | |
| 46528 > <set> | |
| 46529 2 | |
| 46530 | |
| 46531 $$$$ | |
| 46532 22-25 | |
| 46533 Cerius2 12180216033D 1 1.00000 | |
| 46534 Structure written by MMmdl. | |
| 46535 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 46536 -5.3480 -2.2449 0.6393 N 0 0 0 0 0 0 | |
| 46537 -5.3478 -3.1642 1.6027 C 0 0 0 0 0 0 | |
| 46538 -4.2639 -3.5395 2.2804 N 0 0 0 0 0 0 | |
| 46539 -3.0994 -2.9467 1.9613 C 0 0 0 0 0 0 | |
| 46540 -2.9606 -1.9697 0.9759 C 0 0 0 0 0 0 | |
| 46541 -4.1690 -1.6564 0.3495 C 0 0 0 0 0 0 | |
| 46542 -1.9438 -3.3065 2.6307 C 0 0 0 0 0 0 | |
| 46543 -0.7187 -2.7105 2.3249 C 0 0 0 0 0 0 | |
| 46544 -0.6611 -1.7350 1.3439 C 0 0 0 0 0 0 | |
| 46545 -1.7655 -1.3772 0.6649 N 0 0 0 0 0 0 | |
| 46546 -4.2064 -0.7354 -0.6919 N 0 0 0 0 0 0 | |
| 46547 -6.5284 -3.7606 1.9161 N 0 0 0 0 0 0 | |
| 46548 0.5561 -1.1788 1.0114 N 0 0 0 0 0 0 | |
| 46549 2.0766 0.1917 -0.2738 C 0 0 0 0 0 0 | |
| 46550 2.5636 1.4101 0.2383 C 0 0 0 0 0 0 | |
| 46551 3.8980 1.7877 0.0480 C 0 0 0 0 0 0 | |
| 46552 4.7504 0.9287 -0.6633 C 0 0 0 0 0 0 | |
| 46553 4.2859 -0.3067 -1.1279 C 0 0 0 0 0 0 | |
| 46554 2.9513 -0.6657 -0.9567 C 0 0 0 0 0 0 | |
| 46555 4.4602 2.9522 0.5042 O 0 0 0 0 0 0 | |
| 46556 3.6107 3.8506 1.2147 C 0 0 0 0 0 0 | |
| 46557 5.1109 -1.1574 -1.8170 O 0 0 0 0 0 0 | |
| 46558 5.7757 -2.0355 -0.9018 C 0 0 0 0 0 0 | |
| 46559 6.0703 1.2715 -0.8442 O 0 0 0 0 0 0 | |
| 46560 6.2280 1.9402 -2.1005 C 0 0 0 0 0 0 | |
| 46561 0.6326 -0.2091 -0.0620 C 0 0 0 0 0 0 | |
| 46562 -1.9847 -4.0679 3.4065 H 0 0 0 0 0 0 | |
| 46563 0.1772 -3.0183 2.8570 H 0 0 0 0 0 0 | |
| 46564 -3.5184 0.0119 -0.6764 H 0 0 0 0 0 0 | |
| 46565 -5.1181 -0.5189 -1.0787 H 0 0 0 0 0 0 | |
| 46566 -6.5579 -4.4629 2.6404 H 0 0 0 0 0 0 | |
| 46567 -7.3690 -3.5000 1.4217 H 0 0 0 0 0 0 | |
| 46568 1.2473 -1.1001 1.7526 H 0 0 0 0 0 0 | |
| 46569 1.8710 2.0473 0.7837 H 0 0 0 0 0 0 | |
| 46570 2.5907 -1.6174 -1.3437 H 0 0 0 0 0 0 | |
| 46571 4.2098 4.7216 1.4967 H 0 0 0 0 0 0 | |
| 46572 3.2352 3.3916 2.1350 H 0 0 0 0 0 0 | |
| 46573 2.7905 4.2013 0.5798 H 0 0 0 0 0 0 | |
| 46574 6.4172 -2.7020 -1.4859 H 0 0 0 0 0 0 | |
| 46575 5.0553 -2.6515 -0.3524 H 0 0 0 0 0 0 | |
| 46576 6.4104 -1.4768 -0.2054 H 0 0 0 0 0 0 | |
| 46577 7.2768 2.2382 -2.1896 H 0 0 0 0 0 0 | |
| 46578 5.6120 2.8448 -2.1507 H 0 0 0 0 0 0 | |
| 46579 5.9930 1.2721 -2.9361 H 0 0 0 0 0 0 | |
| 46580 0.0298 0.6769 0.1731 H 0 0 0 0 0 0 | |
| 46581 0.2448 -0.6278 -0.9996 H 0 0 0 0 0 0 | |
| 46582 1 2 2 0 0 0 | |
| 46583 1 6 1 0 0 0 | |
| 46584 2 3 1 0 0 0 | |
| 46585 2 12 1 0 0 0 | |
| 46586 3 4 2 0 0 0 | |
| 46587 4 5 1 0 0 0 | |
| 46588 4 7 1 0 0 0 | |
| 46589 5 6 2 0 0 0 | |
| 46590 5 10 1 0 0 0 | |
| 46591 6 11 1 0 0 0 | |
| 46592 7 8 2 0 0 0 | |
| 46593 7 27 1 0 0 0 | |
| 46594 8 9 1 0 0 0 | |
| 46595 8 28 1 0 0 0 | |
| 46596 9 10 2 0 0 0 | |
| 46597 9 13 1 0 0 0 | |
| 46598 11 29 1 0 0 0 | |
| 46599 11 30 1 0 0 0 | |
| 46600 12 31 1 0 0 0 | |
| 46601 12 32 1 0 0 0 | |
| 46602 13 26 1 0 0 0 | |
| 46603 13 33 1 0 0 0 | |
| 46604 14 15 2 0 0 0 | |
| 46605 14 19 1 0 0 0 | |
| 46606 14 26 1 0 0 0 | |
| 46607 15 16 1 0 0 0 | |
| 46608 15 34 1 0 0 0 | |
| 46609 16 17 2 0 0 0 | |
| 46610 16 20 1 0 0 0 | |
| 46611 17 18 1 0 0 0 | |
| 46612 17 24 1 0 0 0 | |
| 46613 18 19 2 0 0 0 | |
| 46614 18 22 1 0 0 0 | |
| 46615 19 35 1 0 0 0 | |
| 46616 20 21 1 0 0 0 | |
| 46617 21 36 1 0 0 0 | |
| 46618 21 37 1 0 0 0 | |
| 46619 21 38 1 0 0 0 | |
| 46620 22 23 1 0 0 0 | |
| 46621 23 39 1 0 0 0 | |
| 46622 23 40 1 0 0 0 | |
| 46623 23 41 1 0 0 0 | |
| 46624 24 25 1 0 0 0 | |
| 46625 25 42 1 0 0 0 | |
| 46626 25 43 1 0 0 0 | |
| 46627 25 44 1 0 0 0 | |
| 46628 26 45 1 0 0 0 | |
| 46629 26 46 1 0 0 0 | |
| 46630 M END | |
| 46631 > <Name> | |
| 46632 22-25 | |
| 46633 | |
| 46634 > <Family> | |
| 46635 I.1 | |
| 46636 | |
| 46637 > <PC_uM> | |
| 46638 29.400000 | |
| 46639 | |
| 46640 > <TG_uM> | |
| 46641 0.490000 | |
| 46642 | |
| 46643 > <RL_uM> | |
| 46644 1.400000 | |
| 46645 | |
| 46646 > <set> | |
| 46647 2 | |
| 46648 | |
| 46649 $$$$ | |
| 46650 18-4 | |
| 46651 Cerius2 12180216033D 1 1.00000 | |
| 46652 Structure written by MMmdl. | |
| 46653 46 50 0 0 0 0 0 0 0 0999 V2000 | |
| 46654 -4.2134 1.5265 1.6786 N 0 0 0 0 0 0 | |
| 46655 -4.5673 0.4798 0.9354 C 0 0 0 0 0 0 | |
| 46656 -3.7076 -0.3056 0.2880 N 0 0 0 0 0 0 | |
| 46657 -2.3992 -0.0122 0.3960 C 0 0 0 0 0 0 | |
| 46658 -1.8942 1.0519 1.1421 C 0 0 0 0 0 0 | |
| 46659 -2.8943 1.7890 1.7819 C 0 0 0 0 0 0 | |
| 46660 -2.5707 2.9162 2.5294 N 0 0 0 0 0 0 | |
| 46661 -5.8919 0.1939 0.8269 N 0 0 0 0 0 0 | |
| 46662 -1.4670 -0.7958 -0.2627 C 0 0 0 0 0 0 | |
| 46663 -0.0986 -0.5272 -0.1791 C 0 0 0 0 0 0 | |
| 46664 0.3388 0.5457 0.5847 C 0 0 0 0 0 0 | |
| 46665 -0.5566 1.3329 1.2400 N 0 0 0 0 0 0 | |
| 46666 1.8047 0.9452 0.7307 C 0 0 0 0 0 0 | |
| 46667 2.8414 -0.0073 0.2382 N 0 0 0 0 0 0 | |
| 46668 3.3338 -0.9150 1.2152 C 0 0 0 0 0 0 | |
| 46669 4.6978 -1.0619 1.5395 C 0 0 0 0 0 0 | |
| 46670 5.7766 -0.2087 1.0355 C 0 0 0 0 0 0 | |
| 46671 5.8343 0.4473 -0.1258 C 0 0 0 0 0 0 | |
| 46672 4.8313 0.4911 -1.1928 C 0 0 0 0 0 0 | |
| 46673 3.4419 0.3598 -0.9975 C 0 0 0 0 0 0 | |
| 46674 2.4223 -1.7476 1.9066 C 0 0 0 0 0 0 | |
| 46675 2.8281 -2.6860 2.8606 C 0 0 0 0 0 0 | |
| 46676 4.1710 -2.8220 3.1605 C 0 0 0 0 0 0 | |
| 46677 5.0954 -2.0117 2.5091 C 0 0 0 0 0 0 | |
| 46678 5.3361 0.8217 -2.4717 C 0 0 0 0 0 0 | |
| 46679 4.4928 1.0271 -3.5594 C 0 0 0 0 0 0 | |
| 46680 3.1254 0.9226 -3.3810 C 0 0 0 0 0 0 | |
| 46681 2.6140 0.5987 -2.1208 C 0 0 0 0 0 0 | |
| 46682 -1.6627 2.9274 2.9849 H 0 0 0 0 0 0 | |
| 46683 -3.3339 3.3853 3.0038 H 0 0 0 0 0 0 | |
| 46684 -6.1910 -0.5929 0.2699 H 0 0 0 0 0 0 | |
| 46685 -6.5695 0.7713 1.3026 H 0 0 0 0 0 0 | |
| 46686 -1.8037 -1.6414 -0.8594 H 0 0 0 0 0 0 | |
| 46687 0.6000 -1.1732 -0.7037 H 0 0 0 0 0 0 | |
| 46688 1.9855 1.1550 1.7949 H 0 0 0 0 0 0 | |
| 46689 1.9203 1.9192 0.2339 H 0 0 0 0 0 0 | |
| 46690 6.6430 -0.1177 1.6925 H 0 0 0 0 0 0 | |
| 46691 6.7429 1.0197 -0.3190 H 0 0 0 0 0 0 | |
| 46692 1.3579 -1.7052 1.7001 H 0 0 0 0 0 0 | |
| 46693 2.0885 -3.3093 3.3598 H 0 0 0 0 0 0 | |
| 46694 4.5011 -3.5470 3.9013 H 0 0 0 0 0 0 | |
| 46695 6.1479 -2.1229 2.7726 H 0 0 0 0 0 0 | |
| 46696 6.4095 0.9341 -2.6284 H 0 0 0 0 0 0 | |
| 46697 4.9049 1.2801 -4.5340 H 0 0 0 0 0 0 | |
| 46698 2.4486 1.0879 -4.2172 H 0 0 0 0 0 0 | |
| 46699 1.5338 0.5203 -2.0446 H 0 0 0 0 0 0 | |
| 46700 1 2 2 0 0 0 | |
| 46701 1 6 1 0 0 0 | |
| 46702 2 3 1 0 0 0 | |
| 46703 2 8 1 0 0 0 | |
| 46704 3 4 2 0 0 0 | |
| 46705 4 5 1 0 0 0 | |
| 46706 4 9 1 0 0 0 | |
| 46707 5 6 2 0 0 0 | |
| 46708 5 12 1 0 0 0 | |
| 46709 6 7 1 0 0 0 | |
| 46710 7 29 1 0 0 0 | |
| 46711 7 30 1 0 0 0 | |
| 46712 8 31 1 0 0 0 | |
| 46713 8 32 1 0 0 0 | |
| 46714 9 10 2 0 0 0 | |
| 46715 9 33 1 0 0 0 | |
| 46716 10 11 1 0 0 0 | |
| 46717 10 34 1 0 0 0 | |
| 46718 11 12 2 0 0 0 | |
| 46719 11 13 1 0 0 0 | |
| 46720 13 14 1 0 0 0 | |
| 46721 13 35 1 0 0 0 | |
| 46722 13 36 1 0 0 0 | |
| 46723 14 15 1 0 0 0 | |
| 46724 14 20 1 0 0 0 | |
| 46725 15 16 2 0 0 0 | |
| 46726 15 21 1 0 0 0 | |
| 46727 16 17 1 0 0 0 | |
| 46728 16 24 1 0 0 0 | |
| 46729 17 18 2 0 0 0 | |
| 46730 17 37 1 0 0 0 | |
| 46731 18 19 1 0 0 0 | |
| 46732 18 38 1 0 0 0 | |
| 46733 19 20 2 0 0 0 | |
| 46734 19 25 1 0 0 0 | |
| 46735 20 28 1 0 0 0 | |
| 46736 21 22 2 0 0 0 | |
| 46737 21 39 1 0 0 0 | |
| 46738 22 23 1 0 0 0 | |
| 46739 22 40 1 0 0 0 | |
| 46740 23 24 2 0 0 0 | |
| 46741 23 41 1 0 0 0 | |
| 46742 24 42 1 0 0 0 | |
| 46743 25 26 2 0 0 0 | |
| 46744 25 43 1 0 0 0 | |
| 46745 26 27 1 0 0 0 | |
| 46746 26 44 1 0 0 0 | |
| 46747 27 28 2 0 0 0 | |
| 46748 27 45 1 0 0 0 | |
| 46749 28 46 1 0 0 0 | |
| 46750 M END | |
| 46751 > <Name> | |
| 46752 18-4 | |
| 46753 | |
| 46754 > <Family> | |
| 46755 I.2 | |
| 46756 | |
| 46757 > <PC_uM> | |
| 46758 0.037000 | |
| 46759 | |
| 46760 > <TG_uM> | |
| 46761 0.034000 | |
| 46762 | |
| 46763 > <RL_uM> | |
| 46764 0.053000 | |
| 46765 | |
| 46766 > <set> | |
| 46767 2 | |
| 46768 | |
| 46769 $$$$ | |
| 46770 8-3 | |
| 46771 Cerius2 12180216033D 1 1.00000 | |
| 46772 Structure written by MMmdl. | |
| 46773 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 46774 -4.7660 -0.5990 -0.2245 N 0 0 0 0 0 0 | |
| 46775 -4.6795 -1.9224 -0.1102 C 0 0 0 0 0 0 | |
| 46776 -3.5566 -2.5886 0.1450 N 0 0 0 0 0 0 | |
| 46777 -2.4398 -1.8918 0.2935 C 0 0 0 0 0 0 | |
| 46778 -2.4123 -0.5030 0.2038 C 0 0 0 0 0 0 | |
| 46779 -3.6421 0.1063 -0.0498 C 0 0 0 0 0 0 | |
| 46780 -1.3266 -2.5920 0.5341 N 0 0 0 0 0 0 | |
| 46781 -0.1474 -1.9333 0.6806 C 0 0 0 0 0 0 | |
| 46782 -0.0106 -0.5585 0.6067 C 0 0 0 0 0 0 | |
| 46783 -1.1756 0.1662 0.3639 C 0 0 0 0 0 0 | |
| 46784 1.3288 0.1114 0.7523 C 0 0 0 0 0 0 | |
| 46785 1.9856 0.6070 -0.8838 S 0 0 0 0 0 0 | |
| 46786 3.6616 1.0864 -0.4935 C 0 0 0 0 0 0 | |
| 46787 4.6375 0.8779 -1.4768 C 0 0 0 0 0 0 | |
| 46788 5.9670 1.2451 -1.2545 C 0 0 0 0 0 0 | |
| 46789 6.3329 1.8324 -0.0467 C 0 0 0 0 0 0 | |
| 46790 5.3687 2.0577 0.9331 C 0 0 0 0 0 0 | |
| 46791 4.0376 1.6912 0.7094 C 0 0 0 0 0 0 | |
| 46792 -3.7709 1.4744 -0.2069 N 0 0 0 0 0 0 | |
| 46793 -5.8234 -2.6438 -0.2627 N 0 0 0 0 0 0 | |
| 46794 0.7135 -2.5746 0.8640 H 0 0 0 0 0 0 | |
| 46795 -1.1257 1.2503 0.2839 H 0 0 0 0 0 0 | |
| 46796 2.0381 -0.5661 1.2402 H 0 0 0 0 0 0 | |
| 46797 1.2182 0.9930 1.3923 H 0 0 0 0 0 0 | |
| 46798 4.3749 0.4234 -2.4312 H 0 0 0 0 0 0 | |
| 46799 6.7144 1.0738 -2.0265 H 0 0 0 0 0 0 | |
| 46800 7.3678 2.1201 0.1285 H 0 0 0 0 0 0 | |
| 46801 5.6506 2.5272 1.8739 H 0 0 0 0 0 0 | |
| 46802 3.3108 1.9043 1.4898 H 0 0 0 0 0 0 | |
| 46803 -3.2281 2.0856 0.3946 H 0 0 0 0 0 0 | |
| 46804 -4.7143 1.8003 -0.3963 H 0 0 0 0 0 0 | |
| 46805 -5.8010 -3.6482 -0.1665 H 0 0 0 0 0 0 | |
| 46806 -6.6962 -2.1665 -0.4350 H 0 0 0 0 0 0 | |
| 46807 1 2 2 0 0 0 | |
| 46808 1 6 1 0 0 0 | |
| 46809 2 3 1 0 0 0 | |
| 46810 2 20 1 0 0 0 | |
| 46811 3 4 2 0 0 0 | |
| 46812 4 5 1 0 0 0 | |
| 46813 4 7 1 0 0 0 | |
| 46814 5 6 2 0 0 0 | |
| 46815 5 10 1 0 0 0 | |
| 46816 6 19 1 0 0 0 | |
| 46817 7 8 2 0 0 0 | |
| 46818 8 9 1 0 0 0 | |
| 46819 8 21 1 0 0 0 | |
| 46820 9 10 2 0 0 0 | |
| 46821 9 11 1 0 0 0 | |
| 46822 10 22 1 0 0 0 | |
| 46823 11 12 1 0 0 0 | |
| 46824 11 23 1 0 0 0 | |
| 46825 11 24 1 0 0 0 | |
| 46826 12 13 1 0 0 0 | |
| 46827 13 14 2 0 0 0 | |
| 46828 13 18 1 0 0 0 | |
| 46829 14 15 1 0 0 0 | |
| 46830 14 25 1 0 0 0 | |
| 46831 15 16 2 0 0 0 | |
| 46832 15 26 1 0 0 0 | |
| 46833 16 17 1 0 0 0 | |
| 46834 16 27 1 0 0 0 | |
| 46835 17 18 2 0 0 0 | |
| 46836 17 28 1 0 0 0 | |
| 46837 18 29 1 0 0 0 | |
| 46838 19 30 1 0 0 0 | |
| 46839 19 31 1 0 0 0 | |
| 46840 20 32 1 0 0 0 | |
| 46841 20 33 1 0 0 0 | |
| 46842 M END | |
| 46843 > <Name> | |
| 46844 8-3 | |
| 46845 | |
| 46846 > <Family> | |
| 46847 J.1 | |
| 46848 | |
| 46849 > <PC_uM> | |
| 46850 1.300000 | |
| 46851 | |
| 46852 > <TG_uM> | |
| 46853 0.470000 | |
| 46854 | |
| 46855 > <RL_uM> | |
| 46856 1.900000 | |
| 46857 | |
| 46858 > <set> | |
| 46859 1 | |
| 46860 | |
| 46861 $$$$ | |
| 46862 8-4 | |
| 46863 Cerius2 12180216033D 1 1.00000 | |
| 46864 Structure written by MMmdl. | |
| 46865 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 46866 -5.0670 -0.7268 1.8387 N 0 0 0 0 0 0 | |
| 46867 -5.0889 -1.8578 1.1375 C 0 0 0 0 0 0 | |
| 46868 -4.0538 -2.3509 0.4637 N 0 0 0 0 0 0 | |
| 46869 -2.9190 -1.6683 0.4792 C 0 0 0 0 0 0 | |
| 46870 -2.7790 -0.4734 1.1803 C 0 0 0 0 0 0 | |
| 46871 -3.9125 -0.0507 1.8759 C 0 0 0 0 0 0 | |
| 46872 -1.9041 -2.1844 -0.2203 N 0 0 0 0 0 0 | |
| 46873 -0.7173 -1.5251 -0.2499 C 0 0 0 0 0 0 | |
| 46874 -0.4779 -0.3262 0.3983 C 0 0 0 0 0 0 | |
| 46875 -1.5361 0.2032 1.1327 C 0 0 0 0 0 0 | |
| 46876 0.8623 0.3492 0.3319 C 0 0 0 0 0 0 | |
| 46877 1.9695 -0.2535 1.6546 S 0 0 0 0 0 0 | |
| 46878 3.3940 0.7847 1.2984 C 0 0 0 0 0 0 | |
| 46879 3.5035 1.9666 2.0460 C 0 0 0 0 0 0 | |
| 46880 4.5675 2.8373 1.8380 C 0 0 0 0 0 0 | |
| 46881 5.5346 2.5334 0.8840 C 0 0 0 0 0 0 | |
| 46882 5.4572 1.3548 0.1273 C 0 0 0 0 0 0 | |
| 46883 4.3801 0.4519 0.3265 C 0 0 0 0 0 0 | |
| 46884 -3.9418 1.1316 2.5935 N 0 0 0 0 0 0 | |
| 46885 -6.2547 -2.5598 1.1089 N 0 0 0 0 0 0 | |
| 46886 6.4490 1.0704 -0.8257 C 0 0 0 0 0 0 | |
| 46887 6.4006 -0.0953 -1.5879 C 0 0 0 0 0 0 | |
| 46888 5.3591 -0.9943 -1.4054 C 0 0 0 0 0 0 | |
| 46889 4.3640 -0.7258 -0.4620 C 0 0 0 0 0 0 | |
| 46890 0.0618 -2.0115 -0.8354 H 0 0 0 0 0 0 | |
| 46891 -1.4043 1.1427 1.6664 H 0 0 0 0 0 0 | |
| 46892 0.7357 1.4338 0.4269 H 0 0 0 0 0 0 | |
| 46893 1.3214 0.1660 -0.6461 H 0 0 0 0 0 0 | |
| 46894 2.7567 2.2224 2.7962 H 0 0 0 0 0 0 | |
| 46895 4.6441 3.7542 2.4193 H 0 0 0 0 0 0 | |
| 46896 6.3597 3.2304 0.7374 H 0 0 0 0 0 0 | |
| 46897 -3.1213 1.3926 3.1310 H 0 0 0 0 0 0 | |
| 46898 -4.8259 1.3368 3.0504 H 0 0 0 0 0 0 | |
| 46899 -6.3087 -3.4233 0.5894 H 0 0 0 0 0 0 | |
| 46900 -7.0600 -2.2123 1.6086 H 0 0 0 0 0 0 | |
| 46901 7.2773 1.7615 -0.9834 H 0 0 0 0 0 0 | |
| 46902 7.1781 -0.2993 -2.3216 H 0 0 0 0 0 0 | |
| 46903 5.3166 -1.9082 -1.9955 H 0 0 0 0 0 0 | |
| 46904 3.5681 -1.4603 -0.3497 H 0 0 0 0 0 0 | |
| 46905 1 2 2 0 0 0 | |
| 46906 1 6 1 0 0 0 | |
| 46907 2 3 1 0 0 0 | |
| 46908 2 20 1 0 0 0 | |
| 46909 3 4 2 0 0 0 | |
| 46910 4 5 1 0 0 0 | |
| 46911 4 7 1 0 0 0 | |
| 46912 5 6 2 0 0 0 | |
| 46913 5 10 1 0 0 0 | |
| 46914 6 19 1 0 0 0 | |
| 46915 7 8 2 0 0 0 | |
| 46916 8 9 1 0 0 0 | |
| 46917 8 25 1 0 0 0 | |
| 46918 9 10 2 0 0 0 | |
| 46919 9 11 1 0 0 0 | |
| 46920 10 26 1 0 0 0 | |
| 46921 11 12 1 0 0 0 | |
| 46922 11 27 1 0 0 0 | |
| 46923 11 28 1 0 0 0 | |
| 46924 12 13 1 0 0 0 | |
| 46925 13 14 2 0 0 0 | |
| 46926 13 18 1 0 0 0 | |
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| 46936 19 32 1 0 0 0 | |
| 46937 19 33 1 0 0 0 | |
| 46938 20 34 1 0 0 0 | |
| 46939 20 35 1 0 0 0 | |
| 46940 21 22 2 0 0 0 | |
| 46941 21 36 1 0 0 0 | |
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| 46943 22 37 1 0 0 0 | |
| 46944 23 24 2 0 0 0 | |
| 46945 23 38 1 0 0 0 | |
| 46946 24 39 1 0 0 0 | |
| 46947 M END | |
| 46948 > <Name> | |
| 46949 8-4 | |
| 46950 | |
| 46951 > <Family> | |
| 46952 J.1 | |
| 46953 | |
| 46954 > <PC_uM> | |
| 46955 0.950000 | |
| 46956 | |
| 46957 > <TG_uM> | |
| 46958 0.390000 | |
| 46959 | |
| 46960 > <RL_uM> | |
| 46961 3.400000 | |
| 46962 | |
| 46963 > <set> | |
| 46964 0 | |
| 46965 | |
| 46966 $$$$ | |
| 46967 8-5 | |
| 46968 Cerius2 12180216033D 1 1.00000 | |
| 46969 Structure written by MMmdl. | |
| 46970 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 46971 -6.0186 -1.3944 0.5177 N 0 0 0 0 0 0 | |
| 46972 -5.9384 -2.6840 0.1973 C 0 0 0 0 0 0 | |
| 46973 -4.8028 -3.3403 -0.0213 N 0 0 0 0 0 0 | |
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| 46975 -3.6286 -1.3140 0.4039 C 0 0 0 0 0 0 | |
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| 46977 -2.5465 -3.3522 -0.1704 N 0 0 0 0 0 0 | |
| 46978 -1.3506 -2.7128 -0.1021 C 0 0 0 0 0 0 | |
| 46979 -1.2020 -1.3741 0.2144 C 0 0 0 0 0 0 | |
| 46980 -2.3727 -0.6636 0.4675 C 0 0 0 0 0 0 | |
| 46981 0.1506 -0.7209 0.2495 C 0 0 0 0 0 0 | |
| 46982 0.5579 0.0266 -1.3699 S 0 0 0 0 0 0 | |
| 46983 2.1197 0.7837 -0.9600 C 0 0 0 0 0 0 | |
| 46984 2.2528 2.1701 -1.0500 C 0 0 0 0 0 0 | |
| 46985 3.4701 2.7843 -0.7419 C 0 0 0 0 0 0 | |
| 46986 4.5782 2.0201 -0.3471 C 0 0 0 0 0 0 | |
| 46987 4.4536 0.6139 -0.2681 C 0 0 0 0 0 0 | |
| 46988 3.2229 0.0114 -0.5808 C 0 0 0 0 0 0 | |
| 46989 -4.9993 0.6217 0.9506 N 0 0 0 0 0 0 | |
| 46990 -7.1025 -3.3803 0.0859 N 0 0 0 0 0 0 | |
| 46991 5.8078 2.6206 -0.0317 C 0 0 0 0 0 0 | |
| 46992 6.9013 1.8442 0.3554 C 0 0 0 0 0 0 | |
| 46993 6.7798 0.4597 0.4311 C 0 0 0 0 0 0 | |
| 46994 5.5643 -0.1523 0.1212 C 0 0 0 0 0 0 | |
| 46995 -0.4853 -3.3368 -0.3215 H 0 0 0 0 0 0 | |
| 46996 -2.3172 0.3969 0.7059 H 0 0 0 0 0 0 | |
| 46997 0.9119 -1.4610 0.5204 H 0 0 0 0 0 0 | |
| 46998 0.1663 0.0553 1.0233 H 0 0 0 0 0 0 | |
| 46999 1.4123 2.7911 -1.3555 H 0 0 0 0 0 0 | |
| 47000 3.5442 3.8689 -0.8144 H 0 0 0 0 0 0 | |
| 47001 3.1325 -1.0731 -0.5328 H 0 0 0 0 0 0 | |
| 47002 -4.3168 1.0437 1.5723 H 0 0 0 0 0 0 | |
| 47003 -5.9530 0.9409 1.0952 H 0 0 0 0 0 0 | |
| 47004 -7.0813 -4.3610 -0.1523 H 0 0 0 0 0 0 | |
| 47005 -7.9821 -2.9108 0.2431 H 0 0 0 0 0 0 | |
| 47006 5.9242 3.7028 -0.0855 H 0 0 0 0 0 0 | |
| 47007 7.8491 2.3220 0.5972 H 0 0 0 0 0 0 | |
| 47008 7.6322 -0.1471 0.7320 H 0 0 0 0 0 0 | |
| 47009 5.4909 -1.2375 0.1876 H 0 0 0 0 0 0 | |
| 47010 1 2 2 0 0 0 | |
| 47011 1 6 1 0 0 0 | |
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| 47014 3 4 2 0 0 0 | |
| 47015 4 5 1 0 0 0 | |
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| 47018 5 10 1 0 0 0 | |
| 47019 6 19 1 0 0 0 | |
| 47020 7 8 2 0 0 0 | |
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| 47026 11 12 1 0 0 0 | |
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| 47051 24 39 1 0 0 0 | |
| 47052 M END | |
| 47053 > <Name> | |
| 47054 8-5 | |
| 47055 | |
| 47056 > <Family> | |
| 47057 J.1 | |
| 47058 | |
| 47059 > <PC_uM> | |
| 47060 0.170000 | |
| 47061 | |
| 47062 > <TG_uM> | |
| 47063 0.090000 | |
| 47064 | |
| 47065 > <RL_uM> | |
| 47066 0.220000 | |
| 47067 | |
| 47068 > <set> | |
| 47069 0 | |
| 47070 | |
| 47071 $$$$ | |
| 47072 8-6 | |
| 47073 Cerius2 12180216033D 1 1.00000 | |
| 47074 Structure written by MMmdl. | |
| 47075 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 47076 -4.8353 -1.7358 0.3510 N 0 0 0 0 0 0 | |
| 47077 -4.6908 -3.0514 0.2093 C 0 0 0 0 0 0 | |
| 47078 -3.5217 -3.6820 0.1459 N 0 0 0 0 0 0 | |
| 47079 -2.4175 -2.9541 0.2187 C 0 0 0 0 0 0 | |
| 47080 -2.4470 -1.5699 0.3691 C 0 0 0 0 0 0 | |
| 47081 -3.7195 -1.0032 0.4501 C 0 0 0 0 0 0 | |
| 47082 -1.2606 -3.6174 0.1349 N 0 0 0 0 0 0 | |
| 47083 -0.0943 -2.9241 0.1911 C 0 0 0 0 0 0 | |
| 47084 -0.0128 -1.5505 0.3385 C 0 0 0 0 0 0 | |
| 47085 -1.2211 -0.8636 0.4227 C 0 0 0 0 0 0 | |
| 47086 1.3111 -0.8416 0.3731 C 0 0 0 0 0 0 | |
| 47087 1.8367 -0.3516 -1.3067 S 0 0 0 0 0 0 | |
| 47088 3.4047 0.4099 -0.8867 C 0 0 0 0 0 0 | |
| 47089 3.4242 1.8044 -0.7338 C 0 0 0 0 0 0 | |
| 47090 4.6134 2.4603 -0.4139 C 0 0 0 0 0 0 | |
| 47091 5.7944 1.7423 -0.2469 C 0 0 0 0 0 0 | |
| 47092 5.7884 0.3555 -0.4044 C 0 0 0 0 0 0 | |
| 47093 4.6012 -0.3115 -0.7258 C 0 0 0 0 0 0 | |
| 47094 -3.9157 0.3611 0.5685 N 0 0 0 0 0 0 | |
| 47095 -5.8212 -3.8044 0.1226 N 0 0 0 0 0 0 | |
| 47096 4.6811 -2.0301 -0.9161 Cl 0 0 0 0 0 0 | |
| 47097 4.6212 4.1715 -0.2244 Cl 0 0 0 0 0 0 | |
| 47098 0.8046 -3.5335 0.1077 H 0 0 0 0 0 0 | |
| 47099 -1.2182 0.2201 0.5229 H 0 0 0 0 0 0 | |
| 47100 2.0678 -1.4919 0.8260 H 0 0 0 0 0 0 | |
| 47101 1.2378 0.0507 1.0054 H 0 0 0 0 0 0 | |
| 47102 2.5123 2.3838 -0.8624 H 0 0 0 0 0 0 | |
| 47103 6.7230 2.2507 0.0022 H 0 0 0 0 0 0 | |
| 47104 6.7164 -0.1980 -0.2769 H 0 0 0 0 0 0 | |
| 47105 -3.2894 0.8914 1.1655 H 0 0 0 0 0 0 | |
| 47106 -4.8873 0.6550 0.6120 H 0 0 0 0 0 0 | |
| 47107 -5.7517 -4.8054 0.0140 H 0 0 0 0 0 0 | |
| 47108 -6.7246 -3.3560 0.1670 H 0 0 0 0 0 0 | |
| 47109 1 2 2 0 0 0 | |
| 47110 1 6 1 0 0 0 | |
| 47111 2 3 1 0 0 0 | |
| 47112 2 20 1 0 0 0 | |
| 47113 3 4 2 0 0 0 | |
| 47114 4 5 1 0 0 0 | |
| 47115 4 7 1 0 0 0 | |
| 47116 5 6 2 0 0 0 | |
| 47117 5 10 1 0 0 0 | |
| 47118 6 19 1 0 0 0 | |
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| 47120 8 9 1 0 0 0 | |
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| 47124 10 24 1 0 0 0 | |
| 47125 11 12 1 0 0 0 | |
| 47126 11 25 1 0 0 0 | |
| 47127 11 26 1 0 0 0 | |
| 47128 12 13 1 0 0 0 | |
| 47129 13 14 2 0 0 0 | |
| 47130 13 18 1 0 0 0 | |
| 47131 14 15 1 0 0 0 | |
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| 47133 15 16 2 0 0 0 | |
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| 47140 19 30 1 0 0 0 | |
| 47141 19 31 1 0 0 0 | |
| 47142 20 32 1 0 0 0 | |
| 47143 20 33 1 0 0 0 | |
| 47144 M END | |
| 47145 > <Name> | |
| 47146 8-6 | |
| 47147 | |
| 47148 > <Family> | |
| 47149 J.1 | |
| 47150 | |
| 47151 > <PC_uM> | |
| 47152 5.900000 | |
| 47153 | |
| 47154 > <TG_uM> | |
| 47155 2.000000 | |
| 47156 | |
| 47157 > <RL_uM> | |
| 47158 2.500000 | |
| 47159 | |
| 47160 > <set> | |
| 47161 2 | |
| 47162 | |
| 47163 $$$$ | |
| 47164 8-7 | |
| 47165 Cerius2 12180216033D 1 1.00000 | |
| 47166 Structure written by MMmdl. | |
| 47167 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 47168 -4.8776 -1.7062 0.4739 N 0 0 0 0 0 0 | |
| 47169 -4.7913 -2.9975 0.1626 C 0 0 0 0 0 0 | |
| 47170 -3.6518 -3.6544 -0.0330 N 0 0 0 0 0 0 | |
| 47171 -2.5178 -2.9791 0.0773 C 0 0 0 0 0 0 | |
| 47172 -2.4863 -1.6246 0.3993 C 0 0 0 0 0 0 | |
| 47173 -3.7307 -1.0300 0.6111 C 0 0 0 0 0 0 | |
| 47174 -1.3927 -3.6654 -0.1430 N 0 0 0 0 0 0 | |
| 47175 -0.1988 -3.0244 -0.0569 C 0 0 0 0 0 0 | |
| 47176 -0.0569 -1.6836 0.2550 C 0 0 0 0 0 0 | |
| 47177 -1.2324 -0.9721 0.4810 C 0 0 0 0 0 0 | |
| 47178 1.2943 -1.0293 0.3149 C 0 0 0 0 0 0 | |
| 47179 1.7467 -0.3128 -1.3064 S 0 0 0 0 0 0 | |
| 47180 3.2677 0.5097 -0.8636 C 0 0 0 0 0 0 | |
| 47181 3.3826 1.8867 -1.0786 C 0 0 0 0 0 0 | |
| 47182 4.5691 2.5465 -0.7558 C 0 0 0 0 0 0 | |
| 47183 5.6503 1.8474 -0.2269 C 0 0 0 0 0 0 | |
| 47184 5.5371 0.4746 -0.0268 C 0 0 0 0 0 0 | |
| 47185 4.3563 -0.1982 -0.3448 C 0 0 0 0 0 0 | |
| 47186 -3.8677 0.3139 0.9091 N 0 0 0 0 0 0 | |
| 47187 -5.9534 -3.6942 0.0340 N 0 0 0 0 0 0 | |
| 47188 4.6978 4.2444 -1.0167 Cl 0 0 0 0 0 0 | |
| 47189 6.8713 -0.4054 0.6161 Cl 0 0 0 0 0 0 | |
| 47190 0.6710 -3.6486 -0.2570 H 0 0 0 0 0 0 | |
| 47191 -1.1824 0.0901 0.7136 H 0 0 0 0 0 0 | |
| 47192 2.0474 -1.7641 0.6202 H 0 0 0 0 0 0 | |
| 47193 1.2886 -0.2388 1.0743 H 0 0 0 0 0 0 | |
| 47194 2.5494 2.4495 -1.4938 H 0 0 0 0 0 0 | |
| 47195 6.5721 2.3655 0.0218 H 0 0 0 0 0 0 | |
| 47196 4.2965 -1.2736 -0.1958 H 0 0 0 0 0 0 | |
| 47197 -3.1963 0.7419 1.5385 H 0 0 0 0 0 0 | |
| 47198 -4.8243 0.6322 1.0352 H 0 0 0 0 0 0 | |
| 47199 -5.9283 -4.6748 -0.2032 H 0 0 0 0 0 0 | |
| 47200 -6.8358 -3.2229 0.1698 H 0 0 0 0 0 0 | |
| 47201 1 2 2 0 0 0 | |
| 47202 1 6 1 0 0 0 | |
| 47203 2 3 1 0 0 0 | |
| 47204 2 20 1 0 0 0 | |
| 47205 3 4 2 0 0 0 | |
| 47206 4 5 1 0 0 0 | |
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| 47218 11 25 1 0 0 0 | |
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| 47220 12 13 1 0 0 0 | |
| 47221 13 14 2 0 0 0 | |
| 47222 13 18 1 0 0 0 | |
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| 47224 14 27 1 0 0 0 | |
| 47225 15 16 2 0 0 0 | |
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| 47229 17 18 2 0 0 0 | |
| 47230 17 22 1 0 0 0 | |
| 47231 18 29 1 0 0 0 | |
| 47232 19 30 1 0 0 0 | |
| 47233 19 31 1 0 0 0 | |
| 47234 20 32 1 0 0 0 | |
| 47235 20 33 1 0 0 0 | |
| 47236 M END | |
| 47237 > <Name> | |
| 47238 8-7 | |
| 47239 | |
| 47240 > <Family> | |
| 47241 J.1 | |
| 47242 | |
| 47243 > <PC_uM> | |
| 47244 11.000000 | |
| 47245 | |
| 47246 > <TG_uM> | |
| 47247 6.200000 | |
| 47248 | |
| 47249 > <RL_uM> | |
| 47250 38.000000 | |
| 47251 | |
| 47252 > <set> | |
| 47253 1 | |
| 47254 | |
| 47255 $$$$ | |
| 47256 8-8 | |
| 47257 Cerius2 12180216033D 1 1.00000 | |
| 47258 Structure written by MMmdl. | |
| 47259 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 47260 -5.5356 -1.4890 -0.8884 N 0 0 0 0 0 0 | |
| 47261 -5.5157 -2.7465 -0.4524 C 0 0 0 0 0 0 | |
| 47262 -4.4546 -3.3473 0.0780 N 0 0 0 0 0 0 | |
| 47263 -3.3296 -2.6547 0.1711 C 0 0 0 0 0 0 | |
| 47264 -3.2328 -1.3319 -0.2537 C 0 0 0 0 0 0 | |
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| 47266 -2.2786 -3.2938 0.6925 N 0 0 0 0 0 0 | |
| 47267 -1.0935 -2.6396 0.8012 C 0 0 0 0 0 0 | |
| 47268 -0.8901 -1.3282 0.4076 C 0 0 0 0 0 0 | |
| 47269 -1.9882 -0.6675 -0.1365 C 0 0 0 0 0 0 | |
| 47270 0.4550 -0.6684 0.5356 C 0 0 0 0 0 0 | |
| 47271 1.4867 -1.0054 -0.9378 S 0 0 0 0 0 0 | |
| 47272 2.9102 0.0495 -0.6882 C 0 0 0 0 0 0 | |
| 47273 3.6978 0.3281 -1.8157 C 0 0 0 0 0 0 | |
| 47274 4.8467 1.1177 -1.7138 C 0 0 0 0 0 0 | |
| 47275 5.2257 1.6311 -0.4766 C 0 0 0 0 0 0 | |
| 47276 4.4274 1.4006 0.6471 C 0 0 0 0 0 0 | |
| 47277 3.2942 0.5848 0.5462 C 0 0 0 0 0 0 | |
| 47278 -4.4643 0.5124 -1.2576 N 0 0 0 0 0 0 | |
| 47279 -6.6644 -3.4689 -0.5579 N 0 0 0 0 0 0 | |
| 47280 4.7185 1.8834 1.8971 O 0 0 0 0 0 0 | |
| 47281 4.7264 3.3148 1.9311 C 0 0 0 0 0 0 | |
| 47282 6.3697 2.3808 -0.4220 O 0 0 0 0 0 0 | |
| 47283 7.4587 1.5804 0.0534 C 0 0 0 0 0 0 | |
| 47284 -0.2828 -3.2287 1.2276 H 0 0 0 0 0 0 | |
| 47285 -1.8836 0.3609 -0.4772 H 0 0 0 0 0 0 | |
| 47286 0.9581 -1.0452 1.4328 H 0 0 0 0 0 0 | |
| 47287 0.3237 0.4128 0.6568 H 0 0 0 0 0 0 | |
| 47288 3.4296 -0.0741 -2.7924 H 0 0 0 0 0 0 | |
| 47289 5.4481 1.3132 -2.5990 H 0 0 0 0 0 0 | |
| 47290 2.7272 0.3875 1.4507 H 0 0 0 0 0 0 | |
| 47291 -3.9586 1.2399 -0.7624 H 0 0 0 0 0 0 | |
| 47292 -5.3725 0.7990 -1.6116 H 0 0 0 0 0 0 | |
| 47293 -6.6864 -4.4270 -0.2414 H 0 0 0 0 0 0 | |
| 47294 -7.4878 -3.0426 -0.9574 H 0 0 0 0 0 0 | |
| 47295 4.5035 3.6225 2.9573 H 0 0 0 0 0 0 | |
| 47296 3.9637 3.7508 1.2754 H 0 0 0 0 0 0 | |
| 47297 5.7188 3.6969 1.6758 H 0 0 0 0 0 0 | |
| 47298 8.3705 2.1803 -0.0227 H 0 0 0 0 0 0 | |
| 47299 7.5906 0.6822 -0.5603 H 0 0 0 0 0 0 | |
| 47300 7.3180 1.3083 1.1045 H 0 0 0 0 0 0 | |
| 47301 1 2 2 0 0 0 | |
| 47302 1 6 1 0 0 0 | |
| 47303 2 3 1 0 0 0 | |
| 47304 2 20 1 0 0 0 | |
| 47305 3 4 2 0 0 0 | |
| 47306 4 5 1 0 0 0 | |
| 47307 4 7 1 0 0 0 | |
| 47308 5 6 2 0 0 0 | |
| 47309 5 10 1 0 0 0 | |
| 47310 6 19 1 0 0 0 | |
| 47311 7 8 2 0 0 0 | |
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| 47325 15 16 2 0 0 0 | |
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| 47329 17 18 2 0 0 0 | |
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| 47341 24 39 1 0 0 0 | |
| 47342 24 40 1 0 0 0 | |
| 47343 24 41 1 0 0 0 | |
| 47344 M END | |
| 47345 > <Name> | |
| 47346 8-8 | |
| 47347 | |
| 47348 > <Family> | |
| 47349 J.1 | |
| 47350 | |
| 47351 > <PC_uM> | |
| 47352 2.200000 | |
| 47353 | |
| 47354 > <TG_uM> | |
| 47355 1.100000 | |
| 47356 | |
| 47357 > <RL_uM> | |
| 47358 4.000000 | |
| 47359 | |
| 47360 > <set> | |
| 47361 1 | |
| 47362 | |
| 47363 $$$$ | |
| 47364 23-4a | |
| 47365 Cerius2 12180216033D 1 1.00000 | |
| 47366 Structure written by MMmdl. | |
| 47367 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 47368 -5.5564 -2.3269 1.4232 N 0 0 0 0 0 0 | |
| 47369 -5.5765 -3.3009 0.5260 C 0 0 0 0 0 0 | |
| 47370 -4.4973 -3.7850 -0.0683 N 0 0 0 0 0 0 | |
| 47371 -3.3219 -3.2691 0.2475 C 0 0 0 0 0 0 | |
| 47372 -3.1454 -2.2368 1.1769 C 0 0 0 0 0 0 | |
| 47373 -4.3639 -1.8020 1.7458 C 0 0 0 0 0 0 | |
| 47374 -2.3038 -3.8224 -0.4030 N 0 0 0 0 0 0 | |
| 47375 -1.0487 -3.3822 -0.1656 C 0 0 0 0 0 0 | |
| 47376 -0.7246 -2.3769 0.7299 C 0 0 0 0 0 0 | |
| 47377 -1.7934 -1.7726 1.4210 C 0 0 0 0 0 0 | |
| 47378 0.7297 -1.9936 0.8799 C 0 0 0 0 0 0 | |
| 47379 0.9905 -0.7429 0.1881 N 0 0 0 0 0 0 | |
| 47380 2.2156 -0.1060 0.1465 C 0 0 0 0 0 0 | |
| 47381 2.3151 1.1127 -0.5381 C 0 0 0 0 0 0 | |
| 47382 3.5249 1.8044 -0.5987 C 0 0 0 0 0 0 | |
| 47383 4.6734 1.2650 -0.0174 C 0 0 0 0 0 0 | |
| 47384 4.6003 0.0608 0.6946 C 0 0 0 0 0 0 | |
| 47385 3.3711 -0.6125 0.7661 C 0 0 0 0 0 0 | |
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| 47468 M END | |
| 47469 > <Name> | |
| 47470 23-4a | |
| 47471 | |
| 47472 > <Family> | |
| 47473 J.1 | |
| 47474 | |
| 47475 > <PC_uM> | |
| 47476 0.086000 | |
| 47477 | |
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| 47479 0.007400 | |
| 47480 | |
| 47481 > <RL_uM> | |
| 47482 0.002100 | |
| 47483 | |
| 47484 > <set> | |
| 47485 1 | |
| 47486 | |
| 47487 $$$$ | |
| 47488 23-5a | |
| 47489 Cerius2 12180216033D 1 1.00000 | |
| 47490 Structure written by MMmdl. | |
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| 47598 M END | |
| 47599 > <Name> | |
| 47600 23-5a | |
| 47601 | |
| 47602 > <Family> | |
| 47603 J.1 | |
| 47604 | |
| 47605 > <PC_uM> | |
| 47606 0.013200 | |
| 47607 | |
| 47608 > <TG_uM> | |
| 47609 0.000850 | |
| 47610 | |
| 47611 > <RL_uM> | |
| 47612 0.007600 | |
| 47613 | |
| 47614 > <set> | |
| 47615 0 | |
| 47616 | |
| 47617 $$$$ | |
| 47618 23-6a | |
| 47619 Cerius2 12180216033D 1 1.00000 | |
| 47620 Structure written by MMmdl. | |
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| 47726 M END | |
| 47727 > <Name> | |
| 47728 23-6a | |
| 47729 | |
| 47730 > <Family> | |
| 47731 J.1 | |
| 47732 | |
| 47733 > <PC_uM> | |
| 47734 0.550000 | |
| 47735 | |
| 47736 > <TG_uM> | |
| 47737 0.013000 | |
| 47738 | |
| 47739 > <RL_uM> | |
| 47740 0.110000 | |
| 47741 | |
| 47742 > <set> | |
| 47743 2 | |
| 47744 | |
| 47745 $$$$ | |
| 47746 23-4b | |
| 47747 Cerius2 12180216033D 1 1.00000 | |
| 47748 Structure written by MMmdl. | |
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| 47826 M END | |
| 47827 > <Name> | |
| 47828 23-4b | |
| 47829 | |
| 47830 > <Family> | |
| 47831 J.1 | |
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| 47840 0.053000 | |
| 47841 | |
| 47842 > <set> | |
| 47843 0 | |
| 47844 | |
| 47845 $$$$ | |
| 47846 23-5b | |
| 47847 Cerius2 12180216033D 1 1.00000 | |
| 47848 Structure written by MMmdl. | |
| 47849 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 47850 -4.7186 -1.2040 1.5984 N 0 0 0 0 0 0 | |
| 47851 -4.8033 -2.4764 1.2416 C 0 0 0 0 0 0 | |
| 47852 -3.7714 -3.2077 0.8511 N 0 0 0 0 0 0 | |
| 47853 -2.5774 -2.6411 0.8170 C 0 0 0 0 0 0 | |
| 47854 -2.3325 -1.3103 1.1757 C 0 0 0 0 0 0 | |
| 47855 -3.5075 -0.6261 1.5617 C 0 0 0 0 0 0 | |
| 47856 -1.6119 -3.4557 0.4052 N 0 0 0 0 0 0 | |
| 47857 -0.3478 -2.9897 0.3091 C 0 0 0 0 0 0 | |
| 47858 0.0409 -1.6976 0.6239 C 0 0 0 0 0 0 | |
| 47859 -0.9650 -0.8319 1.0990 C 0 0 0 0 0 0 | |
| 47860 1.5006 -1.3241 0.4441 C 0 0 0 0 0 0 | |
| 47861 1.7081 -0.3289 -0.6227 N 0 0 0 0 0 0 | |
| 47862 2.6215 0.7105 -0.4885 C 0 0 0 0 0 0 | |
| 47863 2.5060 1.8853 -1.2518 C 0 0 0 0 0 0 | |
| 47864 3.4125 2.9464 -1.1271 C 0 0 0 0 0 0 | |
| 47865 4.4715 2.8593 -0.2286 C 0 0 0 0 0 0 | |
| 47866 4.6175 1.7057 0.5414 C 0 0 0 0 0 0 | |
| 47867 3.7014 0.6498 0.4083 C 0 0 0 0 0 0 | |
| 47868 -3.5255 0.7063 1.9473 N 0 0 0 0 0 0 | |
| 47869 -6.0279 -3.0685 1.2767 N 0 0 0 0 0 0 | |
| 47870 5.9118 1.5122 1.6745 Cl 0 0 0 0 0 0 | |
| 47871 5.5579 4.1980 -0.1179 Cl 0 0 0 0 0 0 | |
| 47872 -0.6139 0.5775 1.5086 C 0 0 0 0 0 0 | |
| 47873 1.0618 -0.5458 -1.9198 C 0 0 0 0 0 0 | |
| 47874 0.3744 -3.7211 -0.0525 H 0 0 0 0 0 0 | |
| 47875 2.1028 -2.2111 0.2099 H 0 0 0 0 0 0 | |
| 47876 1.8534 -0.9721 1.4210 H 0 0 0 0 0 0 | |
| 47877 1.6839 2.0118 -1.9549 H 0 0 0 0 0 0 | |
| 47878 3.2745 3.8365 -1.7373 H 0 0 0 0 0 0 | |
| 47879 3.8688 -0.2428 1.0066 H 0 0 0 0 0 0 | |
| 47880 -3.0613 0.9021 2.8306 H 0 0 0 0 0 0 | |
| 47881 -3.2224 1.3636 1.2329 H 0 0 0 0 0 0 | |
| 47882 -6.1265 -4.0369 1.0096 H 0 0 0 0 0 0 | |
| 47883 -6.8330 -2.5342 1.5689 H 0 0 0 0 0 0 | |
| 47884 -0.9711 0.7812 2.5217 H 0 0 0 0 0 0 | |
| 47885 -1.0365 1.2952 0.7994 H 0 0 0 0 0 0 | |
| 47886 0.4611 0.7604 1.5505 H 0 0 0 0 0 0 | |
| 47887 0.1940 0.1130 -2.0297 H 0 0 0 0 0 0 | |
| 47888 0.7196 -1.5797 -2.0330 H 0 0 0 0 0 0 | |
| 47889 1.7570 -0.3649 -2.7480 H 0 0 0 0 0 0 | |
| 47890 1 2 2 0 0 0 | |
| 47891 1 6 1 0 0 0 | |
| 47892 2 3 1 0 0 0 | |
| 47893 2 20 1 0 0 0 | |
| 47894 3 4 2 0 0 0 | |
| 47895 4 5 1 0 0 0 | |
| 47896 4 7 1 0 0 0 | |
| 47897 5 6 2 0 0 0 | |
| 47898 5 10 1 0 0 0 | |
| 47899 6 19 1 0 0 0 | |
| 47900 7 8 2 0 0 0 | |
| 47901 8 9 1 0 0 0 | |
| 47902 8 25 1 0 0 0 | |
| 47903 9 10 2 0 0 0 | |
| 47904 9 11 1 0 0 0 | |
| 47905 10 23 1 0 0 0 | |
| 47906 11 12 1 0 0 0 | |
| 47907 11 26 1 0 0 0 | |
| 47908 11 27 1 0 0 0 | |
| 47909 12 13 1 0 0 0 | |
| 47910 12 24 1 0 0 0 | |
| 47911 13 14 2 0 0 0 | |
| 47912 13 18 1 0 0 0 | |
| 47913 14 15 1 0 0 0 | |
| 47914 14 28 1 0 0 0 | |
| 47915 15 16 2 0 0 0 | |
| 47916 15 29 1 0 0 0 | |
| 47917 16 17 1 0 0 0 | |
| 47918 16 22 1 0 0 0 | |
| 47919 17 18 2 0 0 0 | |
| 47920 17 21 1 0 0 0 | |
| 47921 18 30 1 0 0 0 | |
| 47922 19 31 1 0 0 0 | |
| 47923 19 32 1 0 0 0 | |
| 47924 20 33 1 0 0 0 | |
| 47925 20 34 1 0 0 0 | |
| 47926 23 35 1 0 0 0 | |
| 47927 23 36 1 0 0 0 | |
| 47928 23 37 1 0 0 0 | |
| 47929 24 38 1 0 0 0 | |
| 47930 24 39 1 0 0 0 | |
| 47931 24 40 1 0 0 0 | |
| 47932 M END | |
| 47933 > <Name> | |
| 47934 23-5b | |
| 47935 | |
| 47936 > <Family> | |
| 47937 J.1 | |
| 47938 | |
| 47939 > <PC_uM> | |
| 47940 0.100000 | |
| 47941 | |
| 47942 > <TG_uM> | |
| 47943 0.027000 | |
| 47944 | |
| 47945 > <RL_uM> | |
| 47946 0.042000 | |
| 47947 | |
| 47948 > <set> | |
| 47949 1 | |
| 47950 | |
| 47951 $$$$ | |
| 47952 23-6b | |
| 47953 Cerius2 12180216033D 1 1.00000 | |
| 47954 Structure written by MMmdl. | |
| 47955 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 47956 -5.1105 0.1146 -0.7525 N 0 0 0 0 0 0 | |
| 47957 -4.8172 -1.0038 -1.3979 C 0 0 0 0 0 0 | |
| 47958 -3.6185 -1.5650 -1.4011 N 0 0 0 0 0 0 | |
| 47959 -2.6488 -0.9784 -0.7201 C 0 0 0 0 0 0 | |
| 47960 -2.8080 0.2043 0.0081 C 0 0 0 0 0 0 | |
| 47961 -4.1262 0.7114 -0.0619 C 0 0 0 0 0 0 | |
| 47962 -1.4876 -1.6189 -0.7835 N 0 0 0 0 0 0 | |
| 47963 -0.4124 -1.1202 -0.1315 C 0 0 0 0 0 0 | |
| 47964 -0.4134 0.0417 0.6225 C 0 0 0 0 0 0 | |
| 47965 -1.6466 0.7264 0.7070 C 0 0 0 0 0 0 | |
| 47966 0.8385 0.5324 1.3316 C 0 0 0 0 0 0 | |
| 47967 2.0696 -0.2418 1.0985 N 0 0 0 0 0 0 | |
| 47968 2.9175 0.0799 -0.0242 C 0 0 0 0 0 0 | |
| 47969 4.2175 -0.4333 -0.1463 C 0 0 0 0 0 0 | |
| 47970 5.0391 -0.1110 -1.2368 C 0 0 0 0 0 0 | |
| 47971 4.5793 0.7384 -2.2384 C 0 0 0 0 0 0 | |
| 47972 3.2932 1.2666 -2.1423 C 0 0 0 0 0 0 | |
| 47973 2.4772 0.9414 -1.0464 C 0 0 0 0 0 0 | |
| 47974 -4.5345 1.8721 0.5783 N 0 0 0 0 0 0 | |
| 47975 -5.8094 -1.6138 -2.1015 N 0 0 0 0 0 0 | |
| 47976 2.6424 2.3299 -3.3436 Cl 0 0 0 0 0 0 | |
| 47977 5.6390 1.0968 -3.5543 Cl 0 0 0 0 0 0 | |
| 47978 -1.7504 1.9956 1.5213 C 0 0 0 0 0 0 | |
| 47979 2.3449 -1.2548 2.0228 C 0 0 0 0 0 0 | |
| 47980 3.2563 -2.0780 2.0231 O 0 0 0 0 0 0 | |
| 47981 0.4842 -1.7249 -0.2528 H 0 0 0 0 0 0 | |
| 47982 0.6273 0.5091 2.4087 H 0 0 0 0 0 0 | |
| 47983 1.0385 1.5812 1.0842 H 0 0 0 0 0 0 | |
| 47984 4.6565 -1.0785 0.6088 H 0 0 0 0 0 0 | |
| 47985 6.0428 -0.5290 -1.2848 H 0 0 0 0 0 0 | |
| 47986 1.4797 1.3710 -1.0321 H 0 0 0 0 0 0 | |
| 47987 -4.5205 1.8298 1.5942 H 0 0 0 0 0 0 | |
| 47988 -4.0857 2.7240 0.2514 H 0 0 0 0 0 0 | |
| 47989 -5.6174 -2.4669 -2.6057 H 0 0 0 0 0 0 | |
| 47990 -6.7328 -1.2059 -2.1198 H 0 0 0 0 0 0 | |
| 47991 -2.4965 1.8779 2.3121 H 0 0 0 0 0 0 | |
| 47992 -2.0025 2.8404 0.8740 H 0 0 0 0 0 0 | |
| 47993 -0.8233 2.2671 2.0300 H 0 0 0 0 0 0 | |
| 47994 1.5908 -1.2914 2.8285 H 0 0 0 0 0 0 | |
| 47995 1 2 2 0 0 0 | |
| 47996 1 6 1 0 0 0 | |
| 47997 2 3 1 0 0 0 | |
| 47998 2 20 1 0 0 0 | |
| 47999 3 4 2 0 0 0 | |
| 48000 4 5 1 0 0 0 | |
| 48001 4 7 1 0 0 0 | |
| 48002 5 6 2 0 0 0 | |
| 48003 5 10 1 0 0 0 | |
| 48004 6 19 1 0 0 0 | |
| 48005 7 8 2 0 0 0 | |
| 48006 8 9 1 0 0 0 | |
| 48007 8 26 1 0 0 0 | |
| 48008 9 10 2 0 0 0 | |
| 48009 9 11 1 0 0 0 | |
| 48010 10 23 1 0 0 0 | |
| 48011 11 12 1 0 0 0 | |
| 48012 11 27 1 0 0 0 | |
| 48013 11 28 1 0 0 0 | |
| 48014 12 13 1 0 0 0 | |
| 48015 12 24 1 0 0 0 | |
| 48016 13 14 2 0 0 0 | |
| 48017 13 18 1 0 0 0 | |
| 48018 14 15 1 0 0 0 | |
| 48019 14 29 1 0 0 0 | |
| 48020 15 16 2 0 0 0 | |
| 48021 15 30 1 0 0 0 | |
| 48022 16 17 1 0 0 0 | |
| 48023 16 22 1 0 0 0 | |
| 48024 17 18 2 0 0 0 | |
| 48025 17 21 1 0 0 0 | |
| 48026 18 31 1 0 0 0 | |
| 48027 19 32 1 0 0 0 | |
| 48028 19 33 1 0 0 0 | |
| 48029 20 34 1 0 0 0 | |
| 48030 20 35 1 0 0 0 | |
| 48031 23 36 1 0 0 0 | |
| 48032 23 37 1 0 0 0 | |
| 48033 23 38 1 0 0 0 | |
| 48034 24 25 2 0 0 0 | |
| 48035 24 39 1 0 0 0 | |
| 48036 M END | |
| 48037 > <Name> | |
| 48038 23-6b | |
| 48039 | |
| 48040 > <Family> | |
| 48041 J.1 | |
| 48042 | |
| 48043 > <PC_uM> | |
| 48044 0.510000 | |
| 48045 | |
| 48046 > <TG_uM> | |
| 48047 0.083000 | |
| 48048 | |
| 48049 > <RL_uM> | |
| 48050 0.140000 | |
| 48051 | |
| 48052 > <set> | |
| 48053 2 | |
| 48054 | |
| 48055 $$$$ | |
| 48056 23-4c | |
| 48057 Cerius2 12180216033D 1 1.00000 | |
| 48058 Structure written by MMmdl. | |
| 48059 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 48060 -4.9032 -1.7859 0.6733 N 0 0 0 0 0 0 | |
| 48061 -4.7904 -2.9971 0.1498 C 0 0 0 0 0 0 | |
| 48062 -3.6366 -3.5678 -0.1587 N 0 0 0 0 0 0 | |
| 48063 -2.5223 -2.8927 0.0657 C 0 0 0 0 0 0 | |
| 48064 -2.4854 -1.6044 0.6125 C 0 0 0 0 0 0 | |
| 48065 -3.7730 -1.0989 0.9025 C 0 0 0 0 0 0 | |
| 48066 -1.4205 -3.5513 -0.2786 N 0 0 0 0 0 0 | |
| 48067 -0.2158 -2.9672 -0.0972 C 0 0 0 0 0 0 | |
| 48068 -0.0275 -1.7046 0.4390 C 0 0 0 0 0 0 | |
| 48069 -1.1859 -0.9884 0.8003 C 0 0 0 0 0 0 | |
| 48070 1.3860 -1.1872 0.5732 C 0 0 0 0 0 0 | |
| 48071 1.6636 -0.2177 -0.4733 N 0 0 0 0 0 0 | |
| 48072 2.8527 0.4683 -0.6110 C 0 0 0 0 0 0 | |
| 48073 2.9882 1.3830 -1.6623 C 0 0 0 0 0 0 | |
| 48074 4.1692 2.1135 -1.8524 C 0 0 0 0 0 0 | |
| 48075 5.2528 1.9446 -0.9846 C 0 0 0 0 0 0 | |
| 48076 5.1280 1.0342 0.0709 C 0 0 0 0 0 0 | |
| 48077 3.9406 0.3083 0.2514 C 0 0 0 0 0 0 | |
| 48078 -3.9969 0.1547 1.4528 N 0 0 0 0 0 0 | |
| 48079 -5.9322 -3.6987 -0.0855 N 0 0 0 0 0 0 | |
| 48080 6.4090 0.7493 1.2039 Cl 0 0 0 0 0 0 | |
| 48081 6.7203 2.8449 -1.2115 Cl 0 0 0 0 0 0 | |
| 48082 -1.0638 0.4029 1.3736 C 0 0 0 0 0 0 | |
| 48083 4.2147 3.2138 -3.1906 Cl 0 0 0 0 0 0 | |
| 48084 0.6320 -3.5744 -0.4132 H 0 0 0 0 0 0 | |
| 48085 2.0958 -2.0211 0.5003 H 0 0 0 0 0 0 | |
| 48086 1.5228 -0.7538 1.5710 H 0 0 0 0 0 0 | |
| 48087 0.9270 -0.0568 -1.1583 H 0 0 0 0 0 0 | |
| 48088 2.1573 1.5324 -2.3504 H 0 0 0 0 0 0 | |
| 48089 3.8833 -0.3893 1.0837 H 0 0 0 0 0 0 | |
| 48090 -3.6316 0.2804 2.3936 H 0 0 0 0 0 0 | |
| 48091 -3.7270 0.9362 0.8605 H 0 0 0 0 0 0 | |
| 48092 -5.8811 -4.6245 -0.4842 H 0 0 0 0 0 0 | |
| 48093 -6.8264 -3.2877 0.1399 H 0 0 0 0 0 0 | |
| 48094 -0.0335 0.7564 1.4481 H 0 0 0 0 0 0 | |
| 48095 -1.4678 0.4307 2.3897 H 0 0 0 0 0 0 | |
| 48096 -1.5811 1.1231 0.7332 H 0 0 0 0 0 0 | |
| 48097 1 2 2 0 0 0 | |
| 48098 1 6 1 0 0 0 | |
| 48099 2 3 1 0 0 0 | |
| 48100 2 20 1 0 0 0 | |
| 48101 3 4 2 0 0 0 | |
| 48102 4 5 1 0 0 0 | |
| 48103 4 7 1 0 0 0 | |
| 48104 5 6 2 0 0 0 | |
| 48105 5 10 1 0 0 0 | |
| 48106 6 19 1 0 0 0 | |
| 48107 7 8 2 0 0 0 | |
| 48108 8 9 1 0 0 0 | |
| 48109 8 25 1 0 0 0 | |
| 48110 9 10 2 0 0 0 | |
| 48111 9 11 1 0 0 0 | |
| 48112 10 23 1 0 0 0 | |
| 48113 11 12 1 0 0 0 | |
| 48114 11 26 1 0 0 0 | |
| 48115 11 27 1 0 0 0 | |
| 48116 12 13 1 0 0 0 | |
| 48117 12 28 1 0 0 0 | |
| 48118 13 14 2 0 0 0 | |
| 48119 13 18 1 0 0 0 | |
| 48120 14 15 1 0 0 0 | |
| 48121 14 29 1 0 0 0 | |
| 48122 15 16 2 0 0 0 | |
| 48123 15 24 1 0 0 0 | |
| 48124 16 17 1 0 0 0 | |
| 48125 16 22 1 0 0 0 | |
| 48126 17 18 2 0 0 0 | |
| 48127 17 21 1 0 0 0 | |
| 48128 18 30 1 0 0 0 | |
| 48129 19 31 1 0 0 0 | |
| 48130 19 32 1 0 0 0 | |
| 48131 20 33 1 0 0 0 | |
| 48132 20 34 1 0 0 0 | |
| 48133 23 35 1 0 0 0 | |
| 48134 23 36 1 0 0 0 | |
| 48135 23 37 1 0 0 0 | |
| 48136 M END | |
| 48137 > <Name> | |
| 48138 23-4c | |
| 48139 | |
| 48140 > <Family> | |
| 48141 J.1 | |
| 48142 | |
| 48143 > <PC_uM> | |
| 48144 0.063000 | |
| 48145 | |
| 48146 > <TG_uM> | |
| 48147 0.012000 | |
| 48148 | |
| 48149 > <RL_uM> | |
| 48150 0.033000 | |
| 48151 | |
| 48152 > <set> | |
| 48153 0 | |
| 48154 | |
| 48155 $$$$ | |
| 48156 23-5c | |
| 48157 Cerius2 12180216033D 1 1.00000 | |
| 48158 Structure written by MMmdl. | |
| 48159 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 48160 -4.7174 -1.5225 1.6102 N 0 0 0 0 0 0 | |
| 48161 -4.8044 -2.7888 1.2329 C 0 0 0 0 0 0 | |
| 48162 -3.7746 -3.5141 0.8262 N 0 0 0 0 0 0 | |
| 48163 -2.5804 -2.9479 0.7969 C 0 0 0 0 0 0 | |
| 48164 -2.3331 -1.6233 1.1762 C 0 0 0 0 0 0 | |
| 48165 -3.5061 -0.9448 1.5782 C 0 0 0 0 0 0 | |
| 48166 -1.6169 -3.7565 0.3686 N 0 0 0 0 0 0 | |
| 48167 -0.3528 -3.2899 0.2760 C 0 0 0 0 0 0 | |
| 48168 0.0380 -2.0034 0.6099 C 0 0 0 0 0 0 | |
| 48169 -0.9657 -1.1446 1.1017 C 0 0 0 0 0 0 | |
| 48170 1.4974 -1.6287 0.4318 C 0 0 0 0 0 0 | |
| 48171 1.7027 -0.6165 -0.6202 N 0 0 0 0 0 0 | |
| 48172 2.6221 0.4166 -0.4752 C 0 0 0 0 0 0 | |
| 48173 2.5104 1.6030 -1.2183 C 0 0 0 0 0 0 | |
| 48174 3.4253 2.6590 -1.0816 C 0 0 0 0 0 0 | |
| 48175 4.4946 2.5594 -0.1883 C 0 0 0 0 0 0 | |
| 48176 4.6276 1.3861 0.5589 C 0 0 0 0 0 0 | |
| 48177 3.7044 0.3373 0.4133 C 0 0 0 0 0 0 | |
| 48178 -3.5219 0.3813 1.9849 N 0 0 0 0 0 0 | |
| 48179 -6.0293 -3.3805 1.2638 N 0 0 0 0 0 0 | |
| 48180 5.9212 1.1503 1.6891 Cl 0 0 0 0 0 0 | |
| 48181 5.6308 3.8602 -0.0119 Cl 0 0 0 0 0 0 | |
| 48182 -0.6122 0.2581 1.5318 C 0 0 0 0 0 0 | |
| 48183 3.1609 4.0676 -2.0570 Cl 0 0 0 0 0 0 | |
| 48184 1.0548 -0.8171 -1.9198 C 0 0 0 0 0 0 | |
| 48185 0.3676 -4.0161 -0.0997 H 0 0 0 0 0 0 | |
| 48186 2.0980 -2.5125 0.1816 H 0 0 0 0 0 0 | |
| 48187 1.8536 -1.2919 1.4129 H 0 0 0 0 0 0 | |
| 48188 1.6810 1.7327 -1.9113 H 0 0 0 0 0 0 | |
| 48189 3.8700 -0.5658 0.9969 H 0 0 0 0 0 0 | |
| 48190 -3.0519 0.5635 2.8681 H 0 0 0 0 0 0 | |
| 48191 -3.2242 1.0499 1.2788 H 0 0 0 0 0 0 | |
| 48192 -6.1303 -4.3441 0.9812 H 0 0 0 0 0 0 | |
| 48193 -6.8323 -2.8505 1.5694 H 0 0 0 0 0 0 | |
| 48194 -0.9629 0.4452 2.5503 H 0 0 0 0 0 0 | |
| 48195 -1.0398 0.9868 0.8370 H 0 0 0 0 0 0 | |
| 48196 0.4630 0.4408 1.5692 H 0 0 0 0 0 0 | |
| 48197 0.1873 -0.1565 -2.0202 H 0 0 0 0 0 0 | |
| 48198 0.7121 -1.8492 -2.0457 H 0 0 0 0 0 0 | |
| 48199 1.7491 -0.6255 -2.7462 H 0 0 0 0 0 0 | |
| 48200 1 2 2 0 0 0 | |
| 48201 1 6 1 0 0 0 | |
| 48202 2 3 1 0 0 0 | |
| 48203 2 20 1 0 0 0 | |
| 48204 3 4 2 0 0 0 | |
| 48205 4 5 1 0 0 0 | |
| 48206 4 7 1 0 0 0 | |
| 48207 5 6 2 0 0 0 | |
| 48208 5 10 1 0 0 0 | |
| 48209 6 19 1 0 0 0 | |
| 48210 7 8 2 0 0 0 | |
| 48211 8 9 1 0 0 0 | |
| 48212 8 26 1 0 0 0 | |
| 48213 9 10 2 0 0 0 | |
| 48214 9 11 1 0 0 0 | |
| 48215 10 23 1 0 0 0 | |
| 48216 11 12 1 0 0 0 | |
| 48217 11 27 1 0 0 0 | |
| 48218 11 28 1 0 0 0 | |
| 48219 12 13 1 0 0 0 | |
| 48220 12 25 1 0 0 0 | |
| 48221 13 14 2 0 0 0 | |
| 48222 13 18 1 0 0 0 | |
| 48223 14 15 1 0 0 0 | |
| 48224 14 29 1 0 0 0 | |
| 48225 15 16 2 0 0 0 | |
| 48226 15 24 1 0 0 0 | |
| 48227 16 17 1 0 0 0 | |
| 48228 16 22 1 0 0 0 | |
| 48229 17 18 2 0 0 0 | |
| 48230 17 21 1 0 0 0 | |
| 48231 18 30 1 0 0 0 | |
| 48232 19 31 1 0 0 0 | |
| 48233 19 32 1 0 0 0 | |
| 48234 20 33 1 0 0 0 | |
| 48235 20 34 1 0 0 0 | |
| 48236 23 35 1 0 0 0 | |
| 48237 23 36 1 0 0 0 | |
| 48238 23 37 1 0 0 0 | |
| 48239 25 38 1 0 0 0 | |
| 48240 25 39 1 0 0 0 | |
| 48241 25 40 1 0 0 0 | |
| 48242 M END | |
| 48243 > <Name> | |
| 48244 23-5c | |
| 48245 | |
| 48246 > <Family> | |
| 48247 J.1 | |
| 48248 | |
| 48249 > <PC_uM> | |
| 48250 0.104500 | |
| 48251 | |
| 48252 > <TG_uM> | |
| 48253 0.038100 | |
| 48254 | |
| 48255 > <RL_uM> | |
| 48256 0.036300 | |
| 48257 | |
| 48258 > <set> | |
| 48259 0 | |
| 48260 | |
| 48261 $$$$ | |
| 48262 23-6c | |
| 48263 Cerius2 12180216033D 1 1.00000 | |
| 48264 Structure written by MMmdl. | |
| 48265 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 48266 -5.1590 0.0325 -0.4501 N 0 0 0 0 0 0 | |
| 48267 -4.8482 -1.0747 -1.1067 C 0 0 0 0 0 0 | |
| 48268 -3.6317 -1.5940 -1.1506 N 0 0 0 0 0 0 | |
| 48269 -2.6612 -0.9749 -0.5000 C 0 0 0 0 0 0 | |
| 48270 -2.8372 0.2022 0.2338 C 0 0 0 0 0 0 | |
| 48271 -4.1740 0.6621 0.2096 C 0 0 0 0 0 0 | |
| 48272 -1.4816 -1.5759 -0.5995 N 0 0 0 0 0 0 | |
| 48273 -0.4063 -1.0462 0.0269 C 0 0 0 0 0 0 | |
| 48274 -0.4238 0.1117 0.7870 C 0 0 0 0 0 0 | |
| 48275 -1.6726 0.7642 0.8956 C 0 0 0 0 0 0 | |
| 48276 2.0517 -0.1660 1.2977 N 0 0 0 0 0 0 | |
| 48277 2.9427 0.1077 0.1953 C 0 0 0 0 0 0 | |
| 48278 4.2404 -0.4190 0.1389 C 0 0 0 0 0 0 | |
| 48279 5.1048 -0.1471 -0.9352 C 0 0 0 0 0 0 | |
| 48280 4.6936 0.6676 -1.9927 C 0 0 0 0 0 0 | |
| 48281 3.4056 1.2063 -1.9507 C 0 0 0 0 0 0 | |
| 48282 2.5481 0.9308 -0.8722 C 0 0 0 0 0 0 | |
| 48283 -4.6013 1.8066 0.8666 N 0 0 0 0 0 0 | |
| 48284 -5.8422 -1.7190 -1.7763 N 0 0 0 0 0 0 | |
| 48285 2.7902 2.2294 -3.2083 Cl 0 0 0 0 0 0 | |
| 48286 5.7564 1.0039 -3.3231 Cl 0 0 0 0 0 0 | |
| 48287 -1.7916 2.0367 1.7024 C 0 0 0 0 0 0 | |
| 48288 2.2747 -1.1622 2.2547 C 0 0 0 0 0 0 | |
| 48289 3.1684 -2.0025 2.3023 O 0 0 0 0 0 0 | |
| 48290 0.8285 0.6356 1.4713 C 0 0 0 0 0 0 | |
| 48291 6.6864 -0.8569 -0.8780 Cl 0 0 0 0 0 0 | |
| 48292 0.5044 -1.6236 -0.1193 H 0 0 0 0 0 0 | |
| 48293 4.6340 -1.0347 0.9411 H 0 0 0 0 0 0 | |
| 48294 1.5533 1.3664 -0.9109 H 0 0 0 0 0 0 | |
| 48295 -4.5367 1.7684 1.8809 H 0 0 0 0 0 0 | |
| 48296 -4.2055 2.6757 0.5171 H 0 0 0 0 0 0 | |
| 48297 -5.6395 -2.5680 -2.2833 H 0 0 0 0 0 0 | |
| 48298 -6.7804 -1.3470 -1.7569 H 0 0 0 0 0 0 | |
| 48299 -2.4784 1.8893 2.5408 H 0 0 0 0 0 0 | |
| 48300 -2.1297 2.8588 1.0649 H 0 0 0 0 0 0 | |
| 48301 -0.8482 2.3681 2.1410 H 0 0 0 0 0 0 | |
| 48302 1.4926 -1.1648 3.0344 H 0 0 0 0 0 0 | |
| 48303 0.6154 0.6754 2.5479 H 0 0 0 0 0 0 | |
| 48304 1.0339 1.6675 1.1645 H 0 0 0 0 0 0 | |
| 48305 1 2 2 0 0 0 | |
| 48306 1 6 1 0 0 0 | |
| 48307 2 3 1 0 0 0 | |
| 48308 2 19 1 0 0 0 | |
| 48309 3 4 2 0 0 0 | |
| 48310 4 5 1 0 0 0 | |
| 48311 4 7 1 0 0 0 | |
| 48312 5 6 2 0 0 0 | |
| 48313 5 10 1 0 0 0 | |
| 48314 6 18 1 0 0 0 | |
| 48315 7 8 2 0 0 0 | |
| 48316 8 9 1 0 0 0 | |
| 48317 8 27 1 0 0 0 | |
| 48318 9 10 2 0 0 0 | |
| 48319 9 25 1 0 0 0 | |
| 48320 10 22 1 0 0 0 | |
| 48321 11 12 1 0 0 0 | |
| 48322 11 23 1 0 0 0 | |
| 48323 11 25 1 0 0 0 | |
| 48324 12 13 2 0 0 0 | |
| 48325 12 17 1 0 0 0 | |
| 48326 13 14 1 0 0 0 | |
| 48327 13 28 1 0 0 0 | |
| 48328 14 15 2 0 0 0 | |
| 48329 14 26 1 0 0 0 | |
| 48330 15 16 1 0 0 0 | |
| 48331 15 21 1 0 0 0 | |
| 48332 16 17 2 0 0 0 | |
| 48333 16 20 1 0 0 0 | |
| 48334 17 29 1 0 0 0 | |
| 48335 18 30 1 0 0 0 | |
| 48336 18 31 1 0 0 0 | |
| 48337 19 32 1 0 0 0 | |
| 48338 19 33 1 0 0 0 | |
| 48339 22 34 1 0 0 0 | |
| 48340 22 35 1 0 0 0 | |
| 48341 22 36 1 0 0 0 | |
| 48342 23 24 2 0 0 0 | |
| 48343 23 37 1 0 0 0 | |
| 48344 25 38 1 0 0 0 | |
| 48345 25 39 1 0 0 0 | |
| 48346 M END | |
| 48347 > <Name> | |
| 48348 23-6c | |
| 48349 | |
| 48350 > <Family> | |
| 48351 J.1 | |
| 48352 | |
| 48353 > <PC_uM> | |
| 48354 0.520000 | |
| 48355 | |
| 48356 > <TG_uM> | |
| 48357 0.094000 | |
| 48358 | |
| 48359 > <RL_uM> | |
| 48360 0.250000 | |
| 48361 | |
| 48362 > <set> | |
| 48363 0 | |
| 48364 | |
| 48365 $$$$ | |
| 48366 24-2a | |
| 48367 Cerius2 12180216033D 1 1.00000 | |
| 48368 Structure written by MMmdl. | |
| 48369 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 48370 -4.7491 -2.4401 0.7558 N 0 0 0 0 0 0 | |
| 48371 -4.7628 -3.3332 -0.2219 C 0 0 0 0 0 0 | |
| 48372 -3.6787 -3.7702 -0.8431 N 0 0 0 0 0 0 | |
| 48373 -2.5050 -3.2894 -0.4704 C 0 0 0 0 0 0 | |
| 48374 -2.3350 -2.3419 0.5461 C 0 0 0 0 0 0 | |
| 48375 -3.5583 -1.9510 1.1360 C 0 0 0 0 0 0 | |
| 48376 -1.4820 -3.7902 -1.1551 N 0 0 0 0 0 0 | |
| 48377 -0.2278 -3.3789 -0.8669 C 0 0 0 0 0 0 | |
| 48378 0.0908 -2.4563 0.1157 C 0 0 0 0 0 0 | |
| 48379 -0.9835 -1.9080 0.8448 C 0 0 0 0 0 0 | |
| 48380 1.5476 -2.0968 0.3156 C 0 0 0 0 0 0 | |
| 48381 1.8204 -0.7947 -0.2651 N 0 0 0 0 0 0 | |
| 48382 3.0302 -0.1157 -0.2252 C 0 0 0 0 0 0 | |
| 48383 3.0492 1.1708 -0.8030 C 0 0 0 0 0 0 | |
| 48384 4.1962 1.9711 -0.8235 C 0 0 0 0 0 0 | |
| 48385 5.3648 1.4843 -0.2556 C 0 0 0 0 0 0 | |
| 48386 5.3813 0.2121 0.3255 C 0 0 0 0 0 0 | |
| 48387 4.2312 -0.5929 0.3477 C 0 0 0 0 0 0 | |
| 48388 -3.6506 -1.0262 2.1660 N 0 0 0 0 0 0 | |
| 48389 -5.9666 -3.8334 -0.6114 N 0 0 0 0 0 0 | |
| 48390 -0.7200 -0.8817 1.9204 C 0 0 0 0 0 0 | |
| 48391 4.0387 3.1910 -1.4211 O 0 0 0 0 0 0 | |
| 48392 5.1816 4.0452 -1.4488 C 0 0 0 0 0 0 | |
| 48393 4.2104 -1.8470 0.9051 O 0 0 0 0 0 0 | |
| 48394 5.4207 -2.3563 1.4599 C 0 0 0 0 0 0 | |
| 48395 0.5483 -3.8346 -1.4811 H 0 0 0 0 0 0 | |
| 48396 2.1771 -2.8575 -0.1625 H 0 0 0 0 0 0 | |
| 48397 1.7739 -2.1208 1.3878 H 0 0 0 0 0 0 | |
| 48398 1.0417 -0.3425 -0.7406 H 0 0 0 0 0 0 | |
| 48399 2.1380 1.5671 -1.2513 H 0 0 0 0 0 0 | |
| 48400 6.2857 2.0611 -0.2430 H 0 0 0 0 0 0 | |
| 48401 6.3225 -0.1199 0.7569 H 0 0 0 0 0 0 | |
| 48402 -3.2131 -1.3126 3.0383 H 0 0 0 0 0 0 | |
| 48403 -3.3652 -0.0817 1.9199 H 0 0 0 0 0 0 | |
| 48404 -6.0118 -4.5153 -1.3541 H 0 0 0 0 0 0 | |
| 48405 -6.8096 -3.5187 -0.1539 H 0 0 0 0 0 0 | |
| 48406 -1.0503 -1.2579 2.8929 H 0 0 0 0 0 0 | |
| 48407 -1.2251 0.0579 1.6787 H 0 0 0 0 0 0 | |
| 48408 0.3364 -0.6311 2.0361 H 0 0 0 0 0 0 | |
| 48409 4.8909 4.9730 -1.9507 H 0 0 0 0 0 0 | |
| 48410 5.9955 3.5938 -2.0255 H 0 0 0 0 0 0 | |
| 48411 5.5057 4.3009 -0.4346 H 0 0 0 0 0 0 | |
| 48412 5.2136 -3.3619 1.8386 H 0 0 0 0 0 0 | |
| 48413 5.7539 -1.7453 2.3049 H 0 0 0 0 0 0 | |
| 48414 6.1995 -2.4429 0.6953 H 0 0 0 0 0 0 | |
| 48415 1 2 2 0 0 0 | |
| 48416 1 6 1 0 0 0 | |
| 48417 2 3 1 0 0 0 | |
| 48418 2 20 1 0 0 0 | |
| 48419 3 4 2 0 0 0 | |
| 48420 4 5 1 0 0 0 | |
| 48421 4 7 1 0 0 0 | |
| 48422 5 6 2 0 0 0 | |
| 48423 5 10 1 0 0 0 | |
| 48424 6 19 1 0 0 0 | |
| 48425 7 8 2 0 0 0 | |
| 48426 8 9 1 0 0 0 | |
| 48427 8 26 1 0 0 0 | |
| 48428 9 10 2 0 0 0 | |
| 48429 9 11 1 0 0 0 | |
| 48430 10 21 1 0 0 0 | |
| 48431 11 12 1 0 0 0 | |
| 48432 11 27 1 0 0 0 | |
| 48433 11 28 1 0 0 0 | |
| 48434 12 13 1 0 0 0 | |
| 48435 12 29 1 0 0 0 | |
| 48436 13 14 2 0 0 0 | |
| 48437 13 18 1 0 0 0 | |
| 48438 14 15 1 0 0 0 | |
| 48439 14 30 1 0 0 0 | |
| 48440 15 16 2 0 0 0 | |
| 48441 15 22 1 0 0 0 | |
| 48442 16 17 1 0 0 0 | |
| 48443 16 31 1 0 0 0 | |
| 48444 17 18 2 0 0 0 | |
| 48445 17 32 1 0 0 0 | |
| 48446 18 24 1 0 0 0 | |
| 48447 19 33 1 0 0 0 | |
| 48448 19 34 1 0 0 0 | |
| 48449 20 35 1 0 0 0 | |
| 48450 20 36 1 0 0 0 | |
| 48451 21 37 1 0 0 0 | |
| 48452 21 38 1 0 0 0 | |
| 48453 21 39 1 0 0 0 | |
| 48454 22 23 1 0 0 0 | |
| 48455 23 40 1 0 0 0 | |
| 48456 23 41 1 0 0 0 | |
| 48457 23 42 1 0 0 0 | |
| 48458 24 25 1 0 0 0 | |
| 48459 25 43 1 0 0 0 | |
| 48460 25 44 1 0 0 0 | |
| 48461 25 45 1 0 0 0 | |
| 48462 M END | |
| 48463 > <Name> | |
| 48464 24-2a | |
| 48465 | |
| 48466 > <Family> | |
| 48467 J.1 | |
| 48468 | |
| 48469 > <PC_uM> | |
| 48470 0.046000 | |
| 48471 | |
| 48472 > <TG_uM> | |
| 48473 0.016000 | |
| 48474 | |
| 48475 > <RL_uM> | |
| 48476 0.128000 | |
| 48477 | |
| 48478 > <set> | |
| 48479 0 | |
| 48480 | |
| 48481 $$$$ | |
| 48482 24-2b | |
| 48483 Cerius2 12180216033D 1 1.00000 | |
| 48484 Structure written by MMmdl. | |
| 48485 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 48486 -5.8020 -1.3723 -0.2509 N 0 0 0 0 0 0 | |
| 48487 -5.4611 -2.6496 -0.1760 C 0 0 0 0 0 0 | |
| 48488 -4.2240 -3.0764 0.0216 N 0 0 0 0 0 0 | |
| 48489 -3.2649 -2.1775 0.1639 C 0 0 0 0 0 0 | |
| 48490 -3.4763 -0.7945 0.1312 C 0 0 0 0 0 0 | |
| 48491 -4.8282 -0.4588 -0.1117 C 0 0 0 0 0 0 | |
| 48492 -2.0611 -2.7069 0.3466 N 0 0 0 0 0 0 | |
| 48493 -0.9910 -1.8899 0.4662 C 0 0 0 0 0 0 | |
| 48494 -1.0418 -0.5046 0.4278 C 0 0 0 0 0 0 | |
| 48495 -2.3254 0.0694 0.3295 C 0 0 0 0 0 0 | |
| 48496 0.2507 0.2744 0.5671 C 0 0 0 0 0 0 | |
| 48497 1.2985 -0.2905 -0.2757 N 0 0 0 0 0 0 | |
| 48498 2.6297 0.0799 -0.2128 C 0 0 0 0 0 0 | |
| 48499 3.5390 -0.5170 -1.0955 C 0 0 0 0 0 0 | |
| 48500 4.9073 -0.2195 -1.0628 C 0 0 0 0 0 0 | |
| 48501 5.3918 0.6881 -0.1210 C 0 0 0 0 0 0 | |
| 48502 4.5106 1.2839 0.7826 C 0 0 0 0 0 0 | |
| 48503 3.1445 0.9708 0.7333 C 0 0 0 0 0 0 | |
| 48504 -5.2846 0.8462 -0.2238 N 0 0 0 0 0 0 | |
| 48505 -6.4432 -3.5809 -0.3150 N 0 0 0 0 0 0 | |
| 48506 -2.4934 1.5669 0.4197 C 0 0 0 0 0 0 | |
| 48507 5.6556 -0.8825 -1.9988 O 0 0 0 0 0 0 | |
| 48508 7.0587 -0.6238 -2.0082 C 0 0 0 0 0 0 | |
| 48509 4.8499 2.1825 1.7596 O 0 0 0 0 0 0 | |
| 48510 6.2280 2.5369 1.8639 C 0 0 0 0 0 0 | |
| 48511 -0.0419 -2.4096 0.5974 H 0 0 0 0 0 0 | |
| 48512 0.5364 0.2469 1.6253 H 0 0 0 0 0 0 | |
| 48513 0.1281 1.3166 0.2646 H 0 0 0 0 0 0 | |
| 48514 0.9893 -0.7712 -1.1202 H 0 0 0 0 0 0 | |
| 48515 3.1786 -1.2348 -1.8319 H 0 0 0 0 0 0 | |
| 48516 6.4483 0.9265 -0.0884 H 0 0 0 0 0 0 | |
| 48517 2.4876 1.4518 1.4547 H 0 0 0 0 0 0 | |
| 48518 -5.3050 1.3698 0.6477 H 0 0 0 0 0 0 | |
| 48519 -4.8460 1.3937 -0.9603 H 0 0 0 0 0 0 | |
| 48520 -6.2160 -4.5632 -0.2654 H 0 0 0 0 0 0 | |
| 48521 -7.3951 -3.2835 -0.4713 H 0 0 0 0 0 0 | |
| 48522 -3.3257 1.8241 1.0795 H 0 0 0 0 0 0 | |
| 48523 -2.6468 1.9944 -0.5750 H 0 0 0 0 0 0 | |
| 48524 -1.6375 2.0654 0.8800 H 0 0 0 0 0 0 | |
| 48525 7.5029 -1.2286 -2.8046 H 0 0 0 0 0 0 | |
| 48526 7.5205 -0.9254 -1.0624 H 0 0 0 0 0 0 | |
| 48527 7.2627 0.4280 -2.2340 H 0 0 0 0 0 0 | |
| 48528 6.3258 3.2532 2.6854 H 0 0 0 0 0 0 | |
| 48529 6.5780 3.0273 0.9496 H 0 0 0 0 0 0 | |
| 48530 6.8413 1.6633 2.1078 H 0 0 0 0 0 0 | |
| 48531 1 2 2 0 0 0 | |
| 48532 1 6 1 0 0 0 | |
| 48533 2 3 1 0 0 0 | |
| 48534 2 20 1 0 0 0 | |
| 48535 3 4 2 0 0 0 | |
| 48536 4 5 1 0 0 0 | |
| 48537 4 7 1 0 0 0 | |
| 48538 5 6 2 0 0 0 | |
| 48539 5 10 1 0 0 0 | |
| 48540 6 19 1 0 0 0 | |
| 48541 7 8 2 0 0 0 | |
| 48542 8 9 1 0 0 0 | |
| 48543 8 26 1 0 0 0 | |
| 48544 9 10 2 0 0 0 | |
| 48545 9 11 1 0 0 0 | |
| 48546 10 21 1 0 0 0 | |
| 48547 11 12 1 0 0 0 | |
| 48548 11 27 1 0 0 0 | |
| 48549 11 28 1 0 0 0 | |
| 48550 12 13 1 0 0 0 | |
| 48551 12 29 1 0 0 0 | |
| 48552 13 14 2 0 0 0 | |
| 48553 13 18 1 0 0 0 | |
| 48554 14 15 1 0 0 0 | |
| 48555 14 30 1 0 0 0 | |
| 48556 15 16 2 0 0 0 | |
| 48557 15 22 1 0 0 0 | |
| 48558 16 17 1 0 0 0 | |
| 48559 16 31 1 0 0 0 | |
| 48560 17 18 2 0 0 0 | |
| 48561 17 24 1 0 0 0 | |
| 48562 18 32 1 0 0 0 | |
| 48563 19 33 1 0 0 0 | |
| 48564 19 34 1 0 0 0 | |
| 48565 20 35 1 0 0 0 | |
| 48566 20 36 1 0 0 0 | |
| 48567 21 37 1 0 0 0 | |
| 48568 21 38 1 0 0 0 | |
| 48569 21 39 1 0 0 0 | |
| 48570 22 23 1 0 0 0 | |
| 48571 23 40 1 0 0 0 | |
| 48572 23 41 1 0 0 0 | |
| 48573 23 42 1 0 0 0 | |
| 48574 24 25 1 0 0 0 | |
| 48575 25 43 1 0 0 0 | |
| 48576 25 44 1 0 0 0 | |
| 48577 25 45 1 0 0 0 | |
| 48578 M END | |
| 48579 > <Name> | |
| 48580 24-2b | |
| 48581 | |
| 48582 > <Family> | |
| 48583 J.1 | |
| 48584 | |
| 48585 > <PC_uM> | |
| 48586 0.022900 | |
| 48587 | |
| 48588 > <TG_uM> | |
| 48589 0.004800 | |
| 48590 | |
| 48591 > <RL_uM> | |
| 48592 0.042500 | |
| 48593 | |
| 48594 > <set> | |
| 48595 0 | |
| 48596 | |
| 48597 $$$$ | |
| 48598 24-2c | |
| 48599 Cerius2 12180216033D 1 1.00000 | |
| 48600 Structure written by MMmdl. | |
| 48601 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 48602 -5.4271 -1.3951 -1.6131 N 0 0 0 0 0 0 | |
| 48603 -5.3011 -2.6984 -1.4152 C 0 0 0 0 0 0 | |
| 48604 -4.1880 -3.2818 -0.9995 N 0 0 0 0 0 0 | |
| 48605 -3.1292 -2.5236 -0.7708 C 0 0 0 0 0 0 | |
| 48606 -3.1109 -1.1343 -0.9423 C 0 0 0 0 0 0 | |
| 48607 -4.3540 -0.6239 -1.3806 C 0 0 0 0 0 0 | |
| 48608 -2.0652 -3.2042 -0.3588 N 0 0 0 0 0 0 | |
| 48609 -0.9181 -2.5418 -0.0931 C 0 0 0 0 0 0 | |
| 48610 -0.7562 -1.1713 -0.2127 C 0 0 0 0 0 0 | |
| 48611 -1.8721 -0.4354 -0.6588 C 0 0 0 0 0 0 | |
| 48612 0.5991 -0.5814 0.1117 C 0 0 0 0 0 0 | |
| 48613 1.3244 -0.3136 -1.1171 N 0 0 0 0 0 0 | |
| 48614 2.6071 0.2013 -1.2198 C 0 0 0 0 0 0 | |
| 48615 3.1203 0.3507 -2.5206 C 0 0 0 0 0 0 | |
| 48616 4.4028 0.8516 -2.7549 C 0 0 0 0 0 0 | |
| 48617 5.2182 1.2202 -1.6915 C 0 0 0 0 0 0 | |
| 48618 4.7366 1.0840 -0.3887 C 0 0 0 0 0 0 | |
| 48619 3.4423 0.5819 -0.1421 C 0 0 0 0 0 0 | |
| 48620 -4.5892 0.7245 -1.6085 N 0 0 0 0 0 0 | |
| 48621 -6.3834 -3.4876 -1.6536 N 0 0 0 0 0 0 | |
| 48622 -1.7680 1.0603 -0.8389 C 0 0 0 0 0 0 | |
| 48623 2.9315 0.4341 1.1255 O 0 0 0 0 0 0 | |
| 48624 3.7257 0.8593 2.2303 C 0 0 0 0 0 0 | |
| 48625 6.4488 1.6946 -2.0526 O 0 0 0 0 0 0 | |
| 48626 7.3324 2.0758 -0.9994 C 0 0 0 0 0 0 | |
| 48627 -0.0942 -3.1770 0.2293 H 0 0 0 0 0 0 | |
| 48628 1.1601 -1.2924 0.7305 H 0 0 0 0 0 0 | |
| 48629 0.4640 0.3259 0.7104 H 0 0 0 0 0 0 | |
| 48630 0.8329 -0.5251 -1.9838 H 0 0 0 0 0 0 | |
| 48631 2.5149 0.0701 -3.3826 H 0 0 0 0 0 0 | |
| 48632 4.7574 0.9490 -3.7793 H 0 0 0 0 0 0 | |
| 48633 5.3712 1.3690 0.4418 H 0 0 0 0 0 0 | |
| 48634 -4.5312 1.3125 -0.7805 H 0 0 0 0 0 0 | |
| 48635 -4.0499 1.1298 -2.3692 H 0 0 0 0 0 0 | |
| 48636 -6.3200 -4.4847 -1.5087 H 0 0 0 0 0 0 | |
| 48637 -7.2469 -3.0697 -1.9679 H 0 0 0 0 0 0 | |
| 48638 -2.4557 1.5731 -0.1603 H 0 0 0 0 0 0 | |
| 48639 -1.9764 1.3324 -1.8779 H 0 0 0 0 0 0 | |
| 48640 -0.7743 1.4583 -0.6239 H 0 0 0 0 0 0 | |
| 48641 3.1455 0.6849 3.1412 H 0 0 0 0 0 0 | |
| 48642 3.9395 1.9314 2.1732 H 0 0 0 0 0 0 | |
| 48643 4.6454 0.2702 2.3049 H 0 0 0 0 0 0 | |
| 48644 8.2612 2.4289 -1.4574 H 0 0 0 0 0 0 | |
| 48645 7.5776 1.2185 -0.3639 H 0 0 0 0 0 0 | |
| 48646 6.9142 2.9008 -0.4133 H 0 0 0 0 0 0 | |
| 48647 1 2 2 0 0 0 | |
| 48648 1 6 1 0 0 0 | |
| 48649 2 3 1 0 0 0 | |
| 48650 2 20 1 0 0 0 | |
| 48651 3 4 2 0 0 0 | |
| 48652 4 5 1 0 0 0 | |
| 48653 4 7 1 0 0 0 | |
| 48654 5 6 2 0 0 0 | |
| 48655 5 10 1 0 0 0 | |
| 48656 6 19 1 0 0 0 | |
| 48657 7 8 2 0 0 0 | |
| 48658 8 9 1 0 0 0 | |
| 48659 8 26 1 0 0 0 | |
| 48660 9 10 2 0 0 0 | |
| 48661 9 11 1 0 0 0 | |
| 48662 10 21 1 0 0 0 | |
| 48663 11 12 1 0 0 0 | |
| 48664 11 27 1 0 0 0 | |
| 48665 11 28 1 0 0 0 | |
| 48666 12 13 1 0 0 0 | |
| 48667 12 29 1 0 0 0 | |
| 48668 13 14 2 0 0 0 | |
| 48669 13 18 1 0 0 0 | |
| 48670 14 15 1 0 0 0 | |
| 48671 14 30 1 0 0 0 | |
| 48672 15 16 2 0 0 0 | |
| 48673 15 31 1 0 0 0 | |
| 48674 16 17 1 0 0 0 | |
| 48675 16 24 1 0 0 0 | |
| 48676 17 18 2 0 0 0 | |
| 48677 17 32 1 0 0 0 | |
| 48678 18 22 1 0 0 0 | |
| 48679 19 33 1 0 0 0 | |
| 48680 19 34 1 0 0 0 | |
| 48681 20 35 1 0 0 0 | |
| 48682 20 36 1 0 0 0 | |
| 48683 21 37 1 0 0 0 | |
| 48684 21 38 1 0 0 0 | |
| 48685 21 39 1 0 0 0 | |
| 48686 22 23 1 0 0 0 | |
| 48687 23 40 1 0 0 0 | |
| 48688 23 41 1 0 0 0 | |
| 48689 23 42 1 0 0 0 | |
| 48690 24 25 1 0 0 0 | |
| 48691 25 43 1 0 0 0 | |
| 48692 25 44 1 0 0 0 | |
| 48693 25 45 1 0 0 0 | |
| 48694 M END | |
| 48695 > <Name> | |
| 48696 24-2c | |
| 48697 | |
| 48698 > <Family> | |
| 48699 J.1 | |
| 48700 | |
| 48701 > <PC_uM> | |
| 48702 0.316000 | |
| 48703 | |
| 48704 > <TG_uM> | |
| 48705 0.056500 | |
| 48706 | |
| 48707 > <RL_uM> | |
| 48708 0.214000 | |
| 48709 | |
| 48710 > <set> | |
| 48711 1 | |
| 48712 | |
| 48713 $$$$ | |
| 48714 24-2d | |
| 48715 Cerius2 12180216033D 1 1.00000 | |
| 48716 Structure written by MMmdl. | |
| 48717 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 48718 -5.6504 -1.3860 1.4560 N 0 0 0 0 0 0 | |
| 48719 -5.6717 -2.4833 0.7148 C 0 0 0 0 0 0 | |
| 48720 -4.5939 -3.0472 0.1926 N 0 0 0 0 0 0 | |
| 48721 -3.4188 -2.4854 0.4196 C 0 0 0 0 0 0 | |
| 48722 -3.2413 -1.3248 1.1821 C 0 0 0 0 0 0 | |
| 48723 -4.4582 -0.8145 1.6882 C 0 0 0 0 0 0 | |
| 48724 -2.4023 -3.1262 -0.1480 N 0 0 0 0 0 0 | |
| 48725 -1.1477 -2.6509 0.0117 C 0 0 0 0 0 0 | |
| 48726 -0.8223 -1.5216 0.7440 C 0 0 0 0 0 0 | |
| 48727 -1.8897 -0.8239 1.3437 C 0 0 0 0 0 0 | |
| 48728 0.6313 -1.1150 0.8239 C 0 0 0 0 0 0 | |
| 48729 0.8856 0.0057 -0.0644 N 0 0 0 0 0 0 | |
| 48730 2.1097 0.6249 -0.2106 C 0 0 0 0 0 0 | |
| 48731 2.2201 1.7040 -1.0986 C 0 0 0 0 0 0 | |
| 48732 3.4321 2.3799 -1.2837 C 0 0 0 0 0 0 | |
| 48733 4.5657 1.9949 -0.5730 C 0 0 0 0 0 0 | |
| 48734 4.4852 0.8892 0.2764 C 0 0 0 0 0 0 | |
| 48735 3.2635 0.2303 0.4752 C 0 0 0 0 0 0 | |
| 48736 -4.5419 0.3249 2.4752 N 0 0 0 0 0 0 | |
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| 48759 5.7317 3.3226 1.1936 H 0 0 0 0 0 0 | |
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| 48810 M END | |
| 48811 > <Name> | |
| 48812 24-2d | |
| 48813 | |
| 48814 > <Family> | |
| 48815 J.1 | |
| 48816 | |
| 48817 > <PC_uM> | |
| 48818 0.044000 | |
| 48819 | |
| 48820 > <TG_uM> | |
| 48821 0.008800 | |
| 48822 | |
| 48823 > <RL_uM> | |
| 48824 0.007600 | |
| 48825 | |
| 48826 > <set> | |
| 48827 0 | |
| 48828 | |
| 48829 $$$$ | |
| 48830 24-2e | |
| 48831 Cerius2 12180216033D 1 1.00000 | |
| 48832 Structure written by MMmdl. | |
| 48833 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 48834 -5.7961 -0.3744 -1.1215 N 0 0 0 0 0 0 | |
| 48835 -5.7619 -1.6455 -0.7512 C 0 0 0 0 0 0 | |
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| 48938 M END | |
| 48939 > <Name> | |
| 48940 24-2e | |
| 48941 | |
| 48942 > <Family> | |
| 48943 J.1 | |
| 48944 | |
| 48945 > <PC_uM> | |
| 48946 0.076700 | |
| 48947 | |
| 48948 > <TG_uM> | |
| 48949 0.017000 | |
| 48950 | |
| 48951 > <RL_uM> | |
| 48952 0.017400 | |
| 48953 | |
| 48954 > <set> | |
| 48955 1 | |
| 48956 | |
| 48957 $$$$ | |
| 48958 24-3a | |
| 48959 Cerius2 12180216033D 1 1.00000 | |
| 48960 Structure written by MMmdl. | |
| 48961 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 48962 -5.0926 -0.1052 0.9163 N 0 0 0 0 0 0 | |
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| 48976 4.8518 0.8813 -1.0314 C 0 0 0 0 0 0 | |
| 48977 5.1404 1.8417 -0.0680 C 0 0 0 0 0 0 | |
| 48978 4.2921 2.0118 1.0317 C 0 0 0 0 0 0 | |
| 48979 3.1449 1.2231 1.1795 C 0 0 0 0 0 0 | |
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| 49060 M END | |
| 49061 > <Name> | |
| 49062 24-3a | |
| 49063 | |
| 49064 > <Family> | |
| 49065 J.1 | |
| 49066 | |
| 49067 > <PC_uM> | |
| 49068 0.216000 | |
| 49069 | |
| 49070 > <TG_uM> | |
| 49071 0.030100 | |
| 49072 | |
| 49073 > <RL_uM> | |
| 49074 0.407000 | |
| 49075 | |
| 49076 > <set> | |
| 49077 2 | |
| 49078 | |
| 49079 $$$$ | |
| 49080 24-3b | |
| 49081 Cerius2 12180216033D 1 1.00000 | |
| 49082 Structure written by MMmdl. | |
| 49083 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 49084 -5.4843 -0.6895 0.9470 N 0 0 0 0 0 0 | |
| 49085 -5.7731 -1.4870 -0.0690 C 0 0 0 0 0 0 | |
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| 49095 1.3712 -0.8781 -0.1471 N 0 0 0 0 0 0 | |
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| 49182 M END | |
| 49183 > <Name> | |
| 49184 24-3b | |
| 49185 | |
| 49186 > <Family> | |
| 49187 J.1 | |
| 49188 | |
| 49189 > <PC_uM> | |
| 49190 0.130000 | |
| 49191 | |
| 49192 > <TG_uM> | |
| 49193 0.058000 | |
| 49194 | |
| 49195 > <RL_uM> | |
| 49196 0.170000 | |
| 49197 | |
| 49198 > <set> | |
| 49199 1 | |
| 49200 | |
| 49201 $$$$ | |
| 49202 24-3c | |
| 49203 Cerius2 12180216033D 1 1.00000 | |
| 49204 Structure written by MMmdl. | |
| 49205 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 49206 -5.3152 -0.4019 -0.2172 N 0 0 0 0 0 0 | |
| 49207 -5.6144 -1.6212 -0.6383 C 0 0 0 0 0 0 | |
| 49208 -4.7591 -2.4258 -1.2492 N 0 0 0 0 0 0 | |
| 49209 -3.5285 -1.9908 -1.4598 C 0 0 0 0 0 0 | |
| 49210 -3.0714 -0.7235 -1.0800 C 0 0 0 0 0 0 | |
| 49211 -4.0657 0.0408 -0.4281 C 0 0 0 0 0 0 | |
| 49212 -2.7481 -2.8741 -2.0736 N 0 0 0 0 0 0 | |
| 49213 -1.4623 -2.5531 -2.3351 C 0 0 0 0 0 0 | |
| 49214 -0.8735 -1.3405 -2.0164 C 0 0 0 0 0 0 | |
| 49215 -1.6956 -0.3826 -1.3886 C 0 0 0 0 0 0 | |
| 49216 0.5876 -1.1393 -2.3646 C 0 0 0 0 0 0 | |
| 49217 1.4272 -1.0555 -1.1594 N 0 0 0 0 0 0 | |
| 49218 2.5850 -0.2605 -1.2109 C 0 0 0 0 0 0 | |
| 49219 3.3961 -0.2403 -2.3556 C 0 0 0 0 0 0 | |
| 49220 4.5573 0.5348 -2.4052 C 0 0 0 0 0 0 | |
| 49221 4.9402 1.3102 -1.3130 C 0 0 0 0 0 0 | |
| 49222 4.1497 1.3077 -0.1621 C 0 0 0 0 0 0 | |
| 49223 2.9793 0.5322 -0.1021 C 0 0 0 0 0 0 | |
| 49224 -3.8523 1.3247 0.0519 N 0 0 0 0 0 0 | |
| 49225 -6.8796 -2.0755 -0.4288 N 0 0 0 0 0 0 | |
| 49226 -1.1370 0.9744 -1.0352 C 0 0 0 0 0 0 | |
| 49227 2.1330 0.5032 0.9842 O 0 0 0 0 0 0 | |
| 49228 2.4937 1.2715 2.1284 C 0 0 0 0 0 0 | |
| 49229 6.0962 2.0190 -1.4953 O 0 0 0 0 0 0 | |
| 49230 6.5349 2.8334 -0.4092 C 0 0 0 0 0 0 | |
| 49231 1.5661 -2.2627 -0.3397 C 0 0 0 0 0 0 | |
| 49232 -0.8932 -3.3418 -2.8266 H 0 0 0 0 0 0 | |
| 49233 0.6583 -0.2276 -2.9726 H 0 0 0 0 0 0 | |
| 49234 0.9488 -1.9554 -3.0043 H 0 0 0 0 0 0 | |
| 49235 3.1489 -0.8464 -3.2249 H 0 0 0 0 0 0 | |
| 49236 5.1663 0.5236 -3.3077 H 0 0 0 0 0 0 | |
| 49237 4.4408 1.9138 0.6877 H 0 0 0 0 0 0 | |
| 49238 -3.1463 1.3983 0.7801 H 0 0 0 0 0 0 | |
| 49239 -3.6978 2.0290 -0.6652 H 0 0 0 0 0 0 | |
| 49240 -7.1405 -2.9999 -0.7393 H 0 0 0 0 0 0 | |
| 49241 -7.5527 -1.4832 0.0352 H 0 0 0 0 0 0 | |
| 49242 -1.0784 1.0891 0.0510 H 0 0 0 0 0 0 | |
| 49243 -1.7516 1.7654 -1.4737 H 0 0 0 0 0 0 | |
| 49244 -0.1332 1.1467 -1.4272 H 0 0 0 0 0 0 | |
| 49245 1.7244 1.1133 2.8904 H 0 0 0 0 0 0 | |
| 49246 2.5142 2.3405 1.8933 H 0 0 0 0 0 0 | |
| 49247 3.4486 0.9343 2.5448 H 0 0 0 0 0 0 | |
| 49248 7.4626 3.3257 -0.7163 H 0 0 0 0 0 0 | |
| 49249 6.7559 2.2251 0.4739 H 0 0 0 0 0 0 | |
| 49250 5.8014 3.6141 -0.1823 H 0 0 0 0 0 0 | |
| 49251 2.0285 -2.0559 0.6312 H 0 0 0 0 0 0 | |
| 49252 2.1785 -3.0081 -0.8597 H 0 0 0 0 0 0 | |
| 49253 0.5898 -2.7112 -0.1320 H 0 0 0 0 0 0 | |
| 49254 1 2 2 0 0 0 | |
| 49255 1 6 1 0 0 0 | |
| 49256 2 3 1 0 0 0 | |
| 49257 2 20 1 0 0 0 | |
| 49258 3 4 2 0 0 0 | |
| 49259 4 5 1 0 0 0 | |
| 49260 4 7 1 0 0 0 | |
| 49261 5 6 2 0 0 0 | |
| 49262 5 10 1 0 0 0 | |
| 49263 6 19 1 0 0 0 | |
| 49264 7 8 2 0 0 0 | |
| 49265 8 9 1 0 0 0 | |
| 49266 8 27 1 0 0 0 | |
| 49267 9 10 2 0 0 0 | |
| 49268 9 11 1 0 0 0 | |
| 49269 10 21 1 0 0 0 | |
| 49270 11 12 1 0 0 0 | |
| 49271 11 28 1 0 0 0 | |
| 49272 11 29 1 0 0 0 | |
| 49273 12 13 1 0 0 0 | |
| 49274 12 26 1 0 0 0 | |
| 49275 13 14 2 0 0 0 | |
| 49276 13 18 1 0 0 0 | |
| 49277 14 15 1 0 0 0 | |
| 49278 14 30 1 0 0 0 | |
| 49279 15 16 2 0 0 0 | |
| 49280 15 31 1 0 0 0 | |
| 49281 16 17 1 0 0 0 | |
| 49282 16 24 1 0 0 0 | |
| 49283 17 18 2 0 0 0 | |
| 49284 17 32 1 0 0 0 | |
| 49285 18 22 1 0 0 0 | |
| 49286 19 33 1 0 0 0 | |
| 49287 19 34 1 0 0 0 | |
| 49288 20 35 1 0 0 0 | |
| 49289 20 36 1 0 0 0 | |
| 49290 21 37 1 0 0 0 | |
| 49291 21 38 1 0 0 0 | |
| 49292 21 39 1 0 0 0 | |
| 49293 22 23 1 0 0 0 | |
| 49294 23 40 1 0 0 0 | |
| 49295 23 41 1 0 0 0 | |
| 49296 23 42 1 0 0 0 | |
| 49297 24 25 1 0 0 0 | |
| 49298 25 43 1 0 0 0 | |
| 49299 25 44 1 0 0 0 | |
| 49300 25 45 1 0 0 0 | |
| 49301 26 46 1 0 0 0 | |
| 49302 26 47 1 0 0 0 | |
| 49303 26 48 1 0 0 0 | |
| 49304 M END | |
| 49305 > <Name> | |
| 49306 24-3c | |
| 49307 | |
| 49308 > <Family> | |
| 49309 J.1 | |
| 49310 | |
| 49311 > <PC_uM> | |
| 49312 0.320000 | |
| 49313 | |
| 49314 > <TG_uM> | |
| 49315 0.029000 | |
| 49316 | |
| 49317 > <RL_uM> | |
| 49318 0.044000 | |
| 49319 | |
| 49320 > <set> | |
| 49321 0 | |
| 49322 | |
| 49323 $$$$ | |
| 49324 24-3e | |
| 49325 Cerius2 12180216033D 1 1.00000 | |
| 49326 Structure written by MMmdl. | |
| 49327 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 49328 -5.5049 0.2389 0.5562 N 0 0 0 0 0 0 | |
| 49329 -5.8344 -0.9462 0.0659 C 0 0 0 0 0 0 | |
| 49330 -4.9983 -1.7372 -0.5876 N 0 0 0 0 0 0 | |
| 49331 -3.7567 -1.3224 -0.7733 C 0 0 0 0 0 0 | |
| 49332 -3.2690 -0.0894 -0.3243 C 0 0 0 0 0 0 | |
| 49333 -4.2439 0.6605 0.3720 C 0 0 0 0 0 0 | |
| 49334 -2.9973 -2.1903 -1.4334 N 0 0 0 0 0 0 | |
| 49335 -1.7030 -1.8883 -1.6747 C 0 0 0 0 0 0 | |
| 49336 -1.0854 -0.7092 -1.2912 C 0 0 0 0 0 0 | |
| 49337 -1.8858 0.2350 -0.6164 C 0 0 0 0 0 0 | |
| 49338 0.3813 -0.5272 -1.6256 C 0 0 0 0 0 0 | |
| 49339 1.2155 -0.4981 -0.4151 N 0 0 0 0 0 0 | |
| 49340 2.3903 0.2747 -0.4351 C 0 0 0 0 0 0 | |
| 49341 3.2139 0.3094 -1.5754 C 0 0 0 0 0 0 | |
| 49342 4.3944 1.0598 -1.6110 C 0 0 0 0 0 0 | |
| 49343 4.7687 1.7909 -0.4888 C 0 0 0 0 0 0 | |
| 49344 3.9691 1.7761 0.6595 C 0 0 0 0 0 0 | |
| 49345 2.7855 1.0298 0.6969 C 0 0 0 0 0 0 | |
| 49346 -3.9979 1.9079 0.9268 N 0 0 0 0 0 0 | |
| 49347 -7.1120 -1.3779 0.2464 N 0 0 0 0 0 0 | |
| 49348 -1.2960 1.5595 -0.1959 C 0 0 0 0 0 0 | |
| 49349 5.0839 0.9873 -2.7902 O 0 0 0 0 0 0 | |
| 49350 6.2931 1.7467 -2.8839 C 0 0 0 0 0 0 | |
| 49351 1.9330 0.9927 1.7748 O 0 0 0 0 0 0 | |
| 49352 2.2714 1.7749 2.9212 C 0 0 0 0 0 0 | |
| 49353 1.1738 1.5825 3.9521 C 0 0 0 0 0 0 | |
| 49354 6.8778 1.5232 -4.2668 C 0 0 0 0 0 0 | |
| 49355 1.3183 -1.7268 0.3767 C 0 0 0 0 0 0 | |
| 49356 -1.1525 -2.6636 -2.2068 H 0 0 0 0 0 0 | |
| 49357 0.4733 0.4020 -2.2037 H 0 0 0 0 0 0 | |
| 49358 0.7302 -1.3302 -2.2882 H 0 0 0 0 0 0 | |
| 49359 2.9505 -0.2737 -2.4560 H 0 0 0 0 0 0 | |
| 49360 5.6769 2.3873 -0.4657 H 0 0 0 0 0 0 | |
| 49361 4.3031 2.3671 1.5080 H 0 0 0 0 0 0 | |
| 49362 -3.2858 1.9213 1.6526 H 0 0 0 0 0 0 | |
| 49363 -3.8327 2.6507 0.2523 H 0 0 0 0 0 0 | |
| 49364 -7.3957 -2.2766 -0.1150 H 0 0 0 0 0 0 | |
| 49365 -7.7714 -0.7938 0.7395 H 0 0 0 0 0 0 | |
| 49366 -1.2186 1.6113 0.8941 H 0 0 0 0 0 0 | |
| 49367 -1.9014 2.3856 -0.5789 H 0 0 0 0 0 0 | |
| 49368 -0.2963 1.7355 -0.5970 H 0 0 0 0 0 0 | |
| 49369 7.0134 1.4068 -2.1309 H 0 0 0 0 0 0 | |
| 49370 6.0818 2.8141 -2.7519 H 0 0 0 0 0 0 | |
| 49371 2.3291 2.8363 2.6545 H 0 0 0 0 0 0 | |
| 49372 3.2238 1.4359 3.3441 H 0 0 0 0 0 0 | |
| 49373 1.3819 2.1612 4.8564 H 0 0 0 0 0 0 | |
| 49374 1.0797 0.5254 4.2223 H 0 0 0 0 0 0 | |
| 49375 0.2055 1.8950 3.5468 H 0 0 0 0 0 0 | |
| 49376 7.8076 2.0851 -4.3927 H 0 0 0 0 0 0 | |
| 49377 6.1683 1.8352 -5.0404 H 0 0 0 0 0 0 | |
| 49378 7.0821 0.4600 -4.4314 H 0 0 0 0 0 0 | |
| 49379 1.7725 -1.5528 1.3580 H 0 0 0 0 0 0 | |
| 49380 1.9217 -2.4722 -0.1534 H 0 0 0 0 0 0 | |
| 49381 0.3303 -2.1595 0.5617 H 0 0 0 0 0 0 | |
| 49382 1 2 2 0 0 0 | |
| 49383 1 6 1 0 0 0 | |
| 49384 2 3 1 0 0 0 | |
| 49385 2 20 1 0 0 0 | |
| 49386 3 4 2 0 0 0 | |
| 49387 4 5 1 0 0 0 | |
| 49388 4 7 1 0 0 0 | |
| 49389 5 6 2 0 0 0 | |
| 49390 5 10 1 0 0 0 | |
| 49391 6 19 1 0 0 0 | |
| 49392 7 8 2 0 0 0 | |
| 49393 8 9 1 0 0 0 | |
| 49394 8 29 1 0 0 0 | |
| 49395 9 10 2 0 0 0 | |
| 49396 9 11 1 0 0 0 | |
| 49397 10 21 1 0 0 0 | |
| 49398 11 12 1 0 0 0 | |
| 49399 11 30 1 0 0 0 | |
| 49400 11 31 1 0 0 0 | |
| 49401 12 13 1 0 0 0 | |
| 49402 12 28 1 0 0 0 | |
| 49403 13 14 2 0 0 0 | |
| 49404 13 18 1 0 0 0 | |
| 49405 14 15 1 0 0 0 | |
| 49406 14 32 1 0 0 0 | |
| 49407 15 16 2 0 0 0 | |
| 49408 15 22 1 0 0 0 | |
| 49409 16 17 1 0 0 0 | |
| 49410 16 33 1 0 0 0 | |
| 49411 17 18 2 0 0 0 | |
| 49412 17 34 1 0 0 0 | |
| 49413 18 24 1 0 0 0 | |
| 49414 19 35 1 0 0 0 | |
| 49415 19 36 1 0 0 0 | |
| 49416 20 37 1 0 0 0 | |
| 49417 20 38 1 0 0 0 | |
| 49418 21 39 1 0 0 0 | |
| 49419 21 40 1 0 0 0 | |
| 49420 21 41 1 0 0 0 | |
| 49421 22 23 1 0 0 0 | |
| 49422 23 27 1 0 0 0 | |
| 49423 23 42 1 0 0 0 | |
| 49424 23 43 1 0 0 0 | |
| 49425 24 25 1 0 0 0 | |
| 49426 25 26 1 0 0 0 | |
| 49427 25 44 1 0 0 0 | |
| 49428 25 45 1 0 0 0 | |
| 49429 26 46 1 0 0 0 | |
| 49430 26 47 1 0 0 0 | |
| 49431 26 48 1 0 0 0 | |
| 49432 27 49 1 0 0 0 | |
| 49433 27 50 1 0 0 0 | |
| 49434 27 51 1 0 0 0 | |
| 49435 28 52 1 0 0 0 | |
| 49436 28 53 1 0 0 0 | |
| 49437 28 54 1 0 0 0 | |
| 49438 M END | |
| 49439 > <Name> | |
| 49440 24-3e | |
| 49441 | |
| 49442 > <Family> | |
| 49443 J.1 | |
| 49444 | |
| 49445 > <PC_uM> | |
| 49446 3.100000 | |
| 49447 | |
| 49448 > <TG_uM> | |
| 49449 0.100000 | |
| 49450 | |
| 49451 > <RL_uM> | |
| 49452 3000.000000 | |
| 49453 | |
| 49454 > <set> | |
| 49455 0 | |
| 49456 | |
| 49457 $$$$ | |
| 49458 24-4a | |
| 49459 Cerius2 12180216033D 1 1.00000 | |
| 49460 Structure written by MMmdl. | |
| 49461 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 49462 -5.0421 -1.6708 2.3528 N 0 0 0 0 0 0 | |
| 49463 -5.2343 -2.9304 1.9906 C 0 0 0 0 0 0 | |
| 49464 -4.2650 -3.7628 1.6464 N 0 0 0 0 0 0 | |
| 49465 -3.0213 -3.3164 1.6573 C 0 0 0 0 0 0 | |
| 49466 -2.6661 -2.0155 2.0348 C 0 0 0 0 0 0 | |
| 49467 -3.7805 -1.2150 2.3707 C 0 0 0 0 0 0 | |
| 49468 -2.1270 -4.2164 1.2609 N 0 0 0 0 0 0 | |
| 49469 -0.8289 -3.8577 1.1670 C 0 0 0 0 0 0 | |
| 49470 -0.3360 -2.6066 1.4980 C 0 0 0 0 0 0 | |
| 49471 -1.2616 -1.6714 2.0058 C 0 0 0 0 0 0 | |
| 49472 1.1346 -2.3259 1.2643 C 0 0 0 0 0 0 | |
| 49473 1.3421 -1.2719 0.2573 N 0 0 0 0 0 0 | |
| 49474 2.4129 -0.3897 0.4005 C 0 0 0 0 0 0 | |
| 49475 2.2616 0.9571 0.0401 C 0 0 0 0 0 0 | |
| 49476 3.3118 1.8629 0.2032 C 0 0 0 0 0 0 | |
| 49477 4.5595 1.4215 0.6524 C 0 0 0 0 0 0 | |
| 49478 4.7411 0.0828 1.0273 C 0 0 0 0 0 0 | |
| 49479 3.6626 -0.8049 0.9006 C 0 0 0 0 0 0 | |
| 49480 -3.6889 0.1241 2.7216 N 0 0 0 0 0 0 | |
| 49481 -6.5120 -3.3949 1.9612 N 0 0 0 0 0 0 | |
| 49482 5.9912 -0.2551 1.4798 O 0 0 0 0 0 0 | |
| 49483 6.1831 -1.5926 1.9370 C 0 0 0 0 0 0 | |
| 49484 5.5941 2.3168 0.7990 O 0 0 0 0 0 0 | |
| 49485 6.2865 2.4699 -0.4466 C 0 0 0 0 0 0 | |
| 49486 -0.7864 -0.3174 2.4685 C 0 0 0 0 0 0 | |
| 49487 3.1304 3.1826 -0.1286 O 0 0 0 0 0 0 | |
| 49488 2.3782 3.8442 0.8957 C 0 0 0 0 0 0 | |
| 49489 0.8422 -1.4943 -1.1105 C 0 0 0 0 0 0 | |
| 49490 -0.5137 -0.9468 -1.2853 C 0 0 0 0 0 0 | |
| 49491 -1.6279 -0.5140 -1.4297 C 0 0 0 0 0 0 | |
| 49492 -0.1718 -4.6383 0.7855 H 0 0 0 0 0 0 | |
| 49493 1.6641 -3.2337 0.9465 H 0 0 0 0 0 0 | |
| 49494 1.5679 -2.0502 2.2343 H 0 0 0 0 0 0 | |
| 49495 1.3075 1.3093 -0.3441 H 0 0 0 0 0 0 | |
| 49496 3.7932 -1.8524 1.1572 H 0 0 0 0 0 0 | |
| 49497 -3.2327 0.3136 3.6097 H 0 0 0 0 0 0 | |
| 49498 -3.3138 0.7260 1.9921 H 0 0 0 0 0 0 | |
| 49499 -6.6977 -4.3411 1.6641 H 0 0 0 0 0 0 | |
| 49500 -7.2743 -2.7735 2.1887 H 0 0 0 0 0 0 | |
| 49501 7.2095 -1.6715 2.3071 H 0 0 0 0 0 0 | |
| 49502 6.0671 -2.3108 1.1189 H 0 0 0 0 0 0 | |
| 49503 5.5108 -1.8263 2.7685 H 0 0 0 0 0 0 | |
| 49504 7.1766 3.0783 -0.2609 H 0 0 0 0 0 0 | |
| 49505 5.6650 2.9934 -1.1806 H 0 0 0 0 0 0 | |
| 49506 6.6150 1.5041 -0.8463 H 0 0 0 0 0 0 | |
| 49507 -1.1722 -0.1028 3.4685 H 0 0 0 0 0 0 | |
| 49508 -1.0912 0.4591 1.7612 H 0 0 0 0 0 0 | |
| 49509 0.2979 -0.2559 2.5735 H 0 0 0 0 0 0 | |
| 49510 2.3864 4.9164 0.6775 H 0 0 0 0 0 0 | |
| 49511 2.8308 3.6944 1.8834 H 0 0 0 0 0 0 | |
| 49512 1.3366 3.5044 0.8981 H 0 0 0 0 0 0 | |
| 49513 0.8366 -2.5696 -1.3275 H 0 0 0 0 0 0 | |
| 49514 1.5115 -1.0471 -1.8569 H 0 0 0 0 0 0 | |
| 49515 -2.6153 -0.1296 -1.5426 H 0 0 0 0 0 0 | |
| 49516 1 2 2 0 0 0 | |
| 49517 1 6 1 0 0 0 | |
| 49518 2 3 1 0 0 0 | |
| 49519 2 20 1 0 0 0 | |
| 49520 3 4 2 0 0 0 | |
| 49521 4 5 1 0 0 0 | |
| 49522 4 7 1 0 0 0 | |
| 49523 5 6 2 0 0 0 | |
| 49524 5 10 1 0 0 0 | |
| 49525 6 19 1 0 0 0 | |
| 49526 7 8 2 0 0 0 | |
| 49527 8 9 1 0 0 0 | |
| 49528 8 31 1 0 0 0 | |
| 49529 9 10 2 0 0 0 | |
| 49530 9 11 1 0 0 0 | |
| 49531 10 25 1 0 0 0 | |
| 49532 11 12 1 0 0 0 | |
| 49533 11 32 1 0 0 0 | |
| 49534 11 33 1 0 0 0 | |
| 49535 12 13 1 0 0 0 | |
| 49536 12 28 1 0 0 0 | |
| 49537 13 14 2 0 0 0 | |
| 49538 13 18 1 0 0 0 | |
| 49539 14 15 1 0 0 0 | |
| 49540 14 34 1 0 0 0 | |
| 49541 15 16 2 0 0 0 | |
| 49542 15 26 1 0 0 0 | |
| 49543 16 17 1 0 0 0 | |
| 49544 16 23 1 0 0 0 | |
| 49545 17 18 2 0 0 0 | |
| 49546 17 21 1 0 0 0 | |
| 49547 18 35 1 0 0 0 | |
| 49548 19 36 1 0 0 0 | |
| 49549 19 37 1 0 0 0 | |
| 49550 20 38 1 0 0 0 | |
| 49551 20 39 1 0 0 0 | |
| 49552 21 22 1 0 0 0 | |
| 49553 22 40 1 0 0 0 | |
| 49554 22 41 1 0 0 0 | |
| 49555 22 42 1 0 0 0 | |
| 49556 23 24 1 0 0 0 | |
| 49557 24 43 1 0 0 0 | |
| 49558 24 44 1 0 0 0 | |
| 49559 24 45 1 0 0 0 | |
| 49560 25 46 1 0 0 0 | |
| 49561 25 47 1 0 0 0 | |
| 49562 25 48 1 0 0 0 | |
| 49563 26 27 1 0 0 0 | |
| 49564 27 49 1 0 0 0 | |
| 49565 27 50 1 0 0 0 | |
| 49566 27 51 1 0 0 0 | |
| 49567 28 29 1 0 0 0 | |
| 49568 28 52 1 0 0 0 | |
| 49569 28 53 1 0 0 0 | |
| 49570 29 30 3 0 0 0 | |
| 49571 30 54 1 0 0 0 | |
| 49572 M END | |
| 49573 > <Name> | |
| 49574 24-4a | |
| 49575 | |
| 49576 > <Family> | |
| 49577 J.1 | |
| 49578 | |
| 49579 > <PC_uM> | |
| 49580 0.053500 | |
| 49581 | |
| 49582 > <TG_uM> | |
| 49583 0.007700 | |
| 49584 | |
| 49585 > <RL_uM> | |
| 49586 0.011800 | |
| 49587 | |
| 49588 > <set> | |
| 49589 0 | |
| 49590 | |
| 49591 $$$$ | |
| 49592 24-4b | |
| 49593 Cerius2 12180216033D 1 1.00000 | |
| 49594 Structure written by MMmdl. | |
| 49595 58 60 0 0 0 0 0 0 0 0999 V2000 | |
| 49596 -5.4003 0.0864 -0.5843 N 0 0 0 0 0 0 | |
| 49597 -5.8624 -0.8599 0.2184 C 0 0 0 0 0 0 | |
| 49598 -5.1367 -1.4678 1.1435 N 0 0 0 0 0 0 | |
| 49599 -3.8729 -1.1067 1.2876 C 0 0 0 0 0 0 | |
| 49600 -3.2520 -0.1115 0.5242 C 0 0 0 0 0 0 | |
| 49601 -4.1163 0.4515 -0.4421 C 0 0 0 0 0 0 | |
| 49602 -3.2304 -1.7801 2.2357 N 0 0 0 0 0 0 | |
| 49603 -1.9266 -1.5146 2.4686 C 0 0 0 0 0 0 | |
| 49604 -1.1836 -0.5614 1.7916 C 0 0 0 0 0 0 | |
| 49605 -1.8622 0.1893 0.8104 C 0 0 0 0 0 0 | |
| 49606 0.2783 -0.3970 2.1587 C 0 0 0 0 0 0 | |
| 49607 1.1725 -0.8090 1.0587 N 0 0 0 0 0 0 | |
| 49608 2.3056 -0.0306 0.8278 C 0 0 0 0 0 0 | |
| 49609 2.6792 0.3252 -0.4747 C 0 0 0 0 0 0 | |
| 49610 3.8153 1.1039 -0.7252 C 0 0 0 0 0 0 | |
| 49611 4.6343 1.5048 0.3352 C 0 0 0 0 0 0 | |
| 49612 4.2494 1.2104 1.6471 C 0 0 0 0 0 0 | |
| 49613 3.1100 0.4314 1.8815 C 0 0 0 0 0 0 | |
| 49614 -3.7277 1.4418 -1.3323 N 0 0 0 0 0 0 | |
| 49615 -7.1643 -1.2316 0.0823 N 0 0 0 0 0 0 | |
| 49616 4.9619 1.5697 2.7628 O 0 0 0 0 0 0 | |
| 49617 5.2330 2.9729 2.8311 C 0 0 0 0 0 0 | |
| 49618 5.7998 2.1831 0.0914 O 0 0 0 0 0 0 | |
| 49619 6.8782 1.2544 -0.0723 C 0 0 0 0 0 0 | |
| 49620 -1.1369 1.2814 0.0632 C 0 0 0 0 0 0 | |
| 49621 4.0788 1.3623 -2.0463 O 0 0 0 0 0 0 | |
| 49622 4.2654 2.7542 -2.3203 C 0 0 0 0 0 0 | |
| 49623 1.1619 -2.2407 0.6618 C 0 0 0 0 0 0 | |
| 49624 2.4658 -2.9613 1.0096 C 0 0 0 0 0 0 | |
| 49625 0.7949 -2.4212 -0.8090 C 0 0 0 0 0 0 | |
| 49626 -1.4767 -2.1264 3.2501 H 0 0 0 0 0 0 | |
| 49627 0.5246 -0.9817 3.0548 H 0 0 0 0 0 0 | |
| 49628 0.4264 0.6538 2.4413 H 0 0 0 0 0 0 | |
| 49629 2.0601 0.0268 -1.3168 H 0 0 0 0 0 0 | |
| 49630 2.8639 0.1707 2.9094 H 0 0 0 0 0 0 | |
| 49631 -3.5401 2.3473 -0.9094 H 0 0 0 0 0 0 | |
| 49632 -2.9735 1.1800 -1.9625 H 0 0 0 0 0 0 | |
| 49633 -7.5480 -1.9499 0.6786 H 0 0 0 0 0 0 | |
| 49634 -7.7413 -0.7829 -0.6139 H 0 0 0 0 0 0 | |
| 49635 5.2823 3.2487 3.8889 H 0 0 0 0 0 0 | |
| 49636 4.4476 3.5774 2.3630 H 0 0 0 0 0 0 | |
| 49637 6.2076 3.1902 2.3850 H 0 0 0 0 0 0 | |
| 49638 7.7864 1.8315 -0.2696 H 0 0 0 0 0 0 | |
| 49639 6.7046 0.5913 -0.9267 H 0 0 0 0 0 0 | |
| 49640 7.0385 0.6696 0.8400 H 0 0 0 0 0 0 | |
| 49641 -1.7001 2.2172 0.1110 H 0 0 0 0 0 0 | |
| 49642 -0.9707 0.9846 -0.9764 H 0 0 0 0 0 0 | |
| 49643 -0.1636 1.5250 0.4921 H 0 0 0 0 0 0 | |
| 49644 3.9416 2.9342 -3.3500 H 0 0 0 0 0 0 | |
| 49645 5.3259 3.0132 -2.2551 H 0 0 0 0 0 0 | |
| 49646 3.6675 3.3963 -1.6633 H 0 0 0 0 0 0 | |
| 49647 0.3773 -2.7496 1.2345 H 0 0 0 0 0 0 | |
| 49648 2.3723 -4.0353 0.8152 H 0 0 0 0 0 0 | |
| 49649 2.7122 -2.8332 2.0692 H 0 0 0 0 0 0 | |
| 49650 3.3108 -2.5935 0.4181 H 0 0 0 0 0 0 | |
| 49651 0.5540 -3.4706 -1.0123 H 0 0 0 0 0 0 | |
| 49652 1.6176 -2.1491 -1.4763 H 0 0 0 0 0 0 | |
| 49653 -0.0784 -1.8183 -1.0781 H 0 0 0 0 0 0 | |
| 49654 1 2 2 0 0 0 | |
| 49655 1 6 1 0 0 0 | |
| 49656 2 3 1 0 0 0 | |
| 49657 2 20 1 0 0 0 | |
| 49658 3 4 2 0 0 0 | |
| 49659 4 5 1 0 0 0 | |
| 49660 4 7 1 0 0 0 | |
| 49661 5 6 2 0 0 0 | |
| 49662 5 10 1 0 0 0 | |
| 49663 6 19 1 0 0 0 | |
| 49664 7 8 2 0 0 0 | |
| 49665 8 9 1 0 0 0 | |
| 49666 8 31 1 0 0 0 | |
| 49667 9 10 2 0 0 0 | |
| 49668 9 11 1 0 0 0 | |
| 49669 10 25 1 0 0 0 | |
| 49670 11 12 1 0 0 0 | |
| 49671 11 32 1 0 0 0 | |
| 49672 11 33 1 0 0 0 | |
| 49673 12 13 1 0 0 0 | |
| 49674 12 28 1 0 0 0 | |
| 49675 13 14 2 0 0 0 | |
| 49676 13 18 1 0 0 0 | |
| 49677 14 15 1 0 0 0 | |
| 49678 14 34 1 0 0 0 | |
| 49679 15 16 2 0 0 0 | |
| 49680 15 26 1 0 0 0 | |
| 49681 16 17 1 0 0 0 | |
| 49682 16 23 1 0 0 0 | |
| 49683 17 18 2 0 0 0 | |
| 49684 17 21 1 0 0 0 | |
| 49685 18 35 1 0 0 0 | |
| 49686 19 36 1 0 0 0 | |
| 49687 19 37 1 0 0 0 | |
| 49688 20 38 1 0 0 0 | |
| 49689 20 39 1 0 0 0 | |
| 49690 21 22 1 0 0 0 | |
| 49691 22 40 1 0 0 0 | |
| 49692 22 41 1 0 0 0 | |
| 49693 22 42 1 0 0 0 | |
| 49694 23 24 1 0 0 0 | |
| 49695 24 43 1 0 0 0 | |
| 49696 24 44 1 0 0 0 | |
| 49697 24 45 1 0 0 0 | |
| 49698 25 46 1 0 0 0 | |
| 49699 25 47 1 0 0 0 | |
| 49700 25 48 1 0 0 0 | |
| 49701 26 27 1 0 0 0 | |
| 49702 27 49 1 0 0 0 | |
| 49703 27 50 1 0 0 0 | |
| 49704 27 51 1 0 0 0 | |
| 49705 28 29 1 0 0 0 | |
| 49706 28 30 1 0 0 0 | |
| 49707 28 52 1 0 0 0 | |
| 49708 29 53 1 0 0 0 | |
| 49709 29 54 1 0 0 0 | |
| 49710 29 55 1 0 0 0 | |
| 49711 30 56 1 0 0 0 | |
| 49712 30 57 1 0 0 0 | |
| 49713 30 58 1 0 0 0 | |
| 49714 M END | |
| 49715 > <Name> | |
| 49716 24-4b | |
| 49717 | |
| 49718 > <Family> | |
| 49719 J.1 | |
| 49720 | |
| 49721 > <PC_uM> | |
| 49722 0.013400 | |
| 49723 | |
| 49724 > <TG_uM> | |
| 49725 0.006700 | |
| 49726 | |
| 49727 > <RL_uM> | |
| 49728 0.017500 | |
| 49729 | |
| 49730 > <set> | |
| 49731 1 | |
| 49732 | |
| 49733 $$$$ | |
| 49734 24-4c | |
| 49735 Cerius2 12180216033D 1 1.00000 | |
| 49736 Structure written by MMmdl. | |
| 49737 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 49738 -5.8457 -0.5489 -0.0558 N 0 0 0 0 0 0 | |
| 49739 -5.5044 -1.6232 -0.7509 C 0 0 0 0 0 0 | |
| 49740 -4.2543 -1.9969 -0.9724 N 0 0 0 0 0 0 | |
| 49741 -3.2794 -1.2550 -0.4748 C 0 0 0 0 0 0 | |
| 49742 -3.4861 -0.0874 0.2679 C 0 0 0 0 0 0 | |
| 49743 -4.8569 0.2029 0.4537 C 0 0 0 0 0 0 | |
| 49744 -2.0646 -1.7176 -0.7450 N 0 0 0 0 0 0 | |
| 49745 -0.9839 -1.0659 -0.2607 C 0 0 0 0 0 0 | |
| 49746 -1.0330 0.0826 0.5127 C 0 0 0 0 0 0 | |
| 49747 -2.3140 0.6298 0.7357 C 0 0 0 0 0 0 | |
| 49748 0.2543 0.7207 1.0009 C 0 0 0 0 0 0 | |
| 49749 1.3286 -0.2665 1.2335 N 0 0 0 0 0 0 | |
| 49750 2.6062 0.2056 0.9138 C 0 0 0 0 0 0 | |
| 49751 3.1185 -0.0271 -0.3713 C 0 0 0 0 0 0 | |
| 49752 4.3916 0.4265 -0.7281 C 0 0 0 0 0 0 | |
| 49753 5.1855 1.0937 0.2078 C 0 0 0 0 0 0 | |
| 49754 4.6583 1.3841 1.4689 C 0 0 0 0 0 0 | |
| 49755 3.3877 0.9268 1.8269 C 0 0 0 0 0 0 | |
| 49756 -5.3173 1.2920 1.1788 N 0 0 0 0 0 0 | |
| 49757 -6.5013 -2.3940 -1.2640 N 0 0 0 0 0 0 | |
| 49758 5.3931 2.0481 2.4181 O 0 0 0 0 0 0 | |
| 49759 5.3197 3.4611 2.1969 C 0 0 0 0 0 0 | |
| 49760 6.4558 1.4935 -0.1173 O 0 0 0 0 0 0 | |
| 49761 7.3922 0.4741 0.2483 C 0 0 0 0 0 0 | |
| 49762 -2.4535 1.9449 1.4643 C 0 0 0 0 0 0 | |
| 49763 4.8426 0.1106 -1.9840 O 0 0 0 0 0 0 | |
| 49764 4.8984 1.2762 -2.8137 C 0 0 0 0 0 0 | |
| 49765 1.2009 -1.1172 2.4325 C 0 0 0 0 0 0 | |
| 49766 1.9065 -2.4524 2.2385 C 0 0 0 0 0 0 | |
| 49767 -0.0312 -1.5241 -0.5237 H 0 0 0 0 0 0 | |
| 49768 0.0952 1.2503 1.9468 H 0 0 0 0 0 0 | |
| 49769 0.5498 1.4613 0.2459 H 0 0 0 0 0 0 | |
| 49770 2.5245 -0.5790 -1.0972 H 0 0 0 0 0 0 | |
| 49771 3.0090 1.1465 2.8223 H 0 0 0 0 0 0 | |
| 49772 -5.0318 1.3104 2.1545 H 0 0 0 0 0 0 | |
| 49773 -5.1573 2.1970 0.7428 H 0 0 0 0 0 0 | |
| 49774 -6.2744 -3.2283 -1.7852 H 0 0 0 0 0 0 | |
| 49775 -7.4644 -2.1407 -1.0984 H 0 0 0 0 0 0 | |
| 49776 5.8537 3.9533 3.0149 H 0 0 0 0 0 0 | |
| 49777 4.2812 3.8102 2.2101 H 0 0 0 0 0 0 | |
| 49778 5.8060 3.7426 1.2572 H 0 0 0 0 0 0 | |
| 49779 8.3871 0.8111 -0.0569 H 0 0 0 0 0 0 | |
| 49780 7.1785 -0.4671 -0.2701 H 0 0 0 0 0 0 | |
| 49781 7.4040 0.3179 1.3325 H 0 0 0 0 0 0 | |
| 49782 -2.8251 1.7798 2.4797 H 0 0 0 0 0 0 | |
| 49783 -3.1169 2.6191 0.9164 H 0 0 0 0 0 0 | |
| 49784 -1.5130 2.4966 1.5364 H 0 0 0 0 0 0 | |
| 49785 4.9887 0.9399 -3.8509 H 0 0 0 0 0 0 | |
| 49786 5.7784 1.8825 -2.5794 H 0 0 0 0 0 0 | |
| 49787 3.9855 1.8768 -2.7311 H 0 0 0 0 0 0 | |
| 49788 0.1418 -1.3254 2.6273 H 0 0 0 0 0 0 | |
| 49789 1.5808 -0.6086 3.3257 H 0 0 0 0 0 0 | |
| 49790 1.7311 -3.1008 3.1025 H 0 0 0 0 0 0 | |
| 49791 2.9879 -2.3249 2.1289 H 0 0 0 0 0 0 | |
| 49792 1.5355 -2.9652 1.3451 H 0 0 0 0 0 0 | |
| 49793 1 2 2 0 0 0 | |
| 49794 1 6 1 0 0 0 | |
| 49795 2 3 1 0 0 0 | |
| 49796 2 20 1 0 0 0 | |
| 49797 3 4 2 0 0 0 | |
| 49798 4 5 1 0 0 0 | |
| 49799 4 7 1 0 0 0 | |
| 49800 5 6 2 0 0 0 | |
| 49801 5 10 1 0 0 0 | |
| 49802 6 19 1 0 0 0 | |
| 49803 7 8 2 0 0 0 | |
| 49804 8 9 1 0 0 0 | |
| 49805 8 30 1 0 0 0 | |
| 49806 9 10 2 0 0 0 | |
| 49807 9 11 1 0 0 0 | |
| 49808 10 25 1 0 0 0 | |
| 49809 11 12 1 0 0 0 | |
| 49810 11 31 1 0 0 0 | |
| 49811 11 32 1 0 0 0 | |
| 49812 12 13 1 0 0 0 | |
| 49813 12 28 1 0 0 0 | |
| 49814 13 14 2 0 0 0 | |
| 49815 13 18 1 0 0 0 | |
| 49816 14 15 1 0 0 0 | |
| 49817 14 33 1 0 0 0 | |
| 49818 15 16 2 0 0 0 | |
| 49819 15 26 1 0 0 0 | |
| 49820 16 17 1 0 0 0 | |
| 49821 16 23 1 0 0 0 | |
| 49822 17 18 2 0 0 0 | |
| 49823 17 21 1 0 0 0 | |
| 49824 18 34 1 0 0 0 | |
| 49825 19 35 1 0 0 0 | |
| 49826 19 36 1 0 0 0 | |
| 49827 20 37 1 0 0 0 | |
| 49828 20 38 1 0 0 0 | |
| 49829 21 22 1 0 0 0 | |
| 49830 22 39 1 0 0 0 | |
| 49831 22 40 1 0 0 0 | |
| 49832 22 41 1 0 0 0 | |
| 49833 23 24 1 0 0 0 | |
| 49834 24 42 1 0 0 0 | |
| 49835 24 43 1 0 0 0 | |
| 49836 24 44 1 0 0 0 | |
| 49837 25 45 1 0 0 0 | |
| 49838 25 46 1 0 0 0 | |
| 49839 25 47 1 0 0 0 | |
| 49840 26 27 1 0 0 0 | |
| 49841 27 48 1 0 0 0 | |
| 49842 27 49 1 0 0 0 | |
| 49843 27 50 1 0 0 0 | |
| 49844 28 29 1 0 0 0 | |
| 49845 28 51 1 0 0 0 | |
| 49846 28 52 1 0 0 0 | |
| 49847 29 53 1 0 0 0 | |
| 49848 29 54 1 0 0 0 | |
| 49849 29 55 1 0 0 0 | |
| 49850 M END | |
| 49851 > <Name> | |
| 49852 24-4c | |
| 49853 | |
| 49854 > <Family> | |
| 49855 J.1 | |
| 49856 | |
| 49857 > <PC_uM> | |
| 49858 0.049700 | |
| 49859 | |
| 49860 > <TG_uM> | |
| 49861 0.002700 | |
| 49862 | |
| 49863 > <RL_uM> | |
| 49864 0.010500 | |
| 49865 | |
| 49866 > <set> | |
| 49867 0 | |
| 49868 | |
| 49869 $$$$ | |
| 49870 24-5a | |
| 49871 Cerius2 12180216033D 1 1.00000 | |
| 49872 Structure written by MMmdl. | |
| 49873 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 49874 -5.1078 -0.3842 0.6098 N 0 0 0 0 0 0 | |
| 49875 -5.0273 -1.6589 0.9614 C 0 0 0 0 0 0 | |
| 49876 -3.9367 -2.2256 1.4531 N 0 0 0 0 0 0 | |
| 49877 -2.8509 -1.4846 1.5911 C 0 0 0 0 0 0 | |
| 49878 -2.7795 -0.1311 1.2409 C 0 0 0 0 0 0 | |
| 49879 -4.0068 0.3710 0.7518 C 0 0 0 0 0 0 | |
| 49880 -1.8150 -2.1442 2.0985 N 0 0 0 0 0 0 | |
| 49881 -0.6487 -1.4916 2.2975 C 0 0 0 0 0 0 | |
| 49882 -0.4342 -0.1558 2.0017 C 0 0 0 0 0 0 | |
| 49883 -1.5107 0.5471 1.4269 C 0 0 0 0 0 0 | |
| 49884 0.9305 0.4267 2.2882 C 0 0 0 0 0 0 | |
| 49885 1.7524 0.3754 1.0913 N 0 0 0 0 0 0 | |
| 49886 3.0919 0.7445 1.0361 C 0 0 0 0 0 0 | |
| 49887 3.7263 1.3186 2.1512 C 0 0 0 0 0 0 | |
| 49888 5.0735 1.6736 2.1256 C 0 0 0 0 0 0 | |
| 49889 5.8291 1.4463 0.9829 C 0 0 0 0 0 0 | |
| 49890 5.2504 0.8580 -0.1470 C 0 0 0 0 0 0 | |
| 49891 3.8750 0.4949 -0.1373 C 0 0 0 0 0 0 | |
| 49892 -4.1974 1.6933 0.3774 N 0 0 0 0 0 0 | |
| 49893 -6.1339 -2.4357 0.8077 N 0 0 0 0 0 0 | |
| 49894 6.0405 0.6245 -1.2856 C 0 0 0 0 0 0 | |
| 49895 -1.3348 1.9872 1.0107 C 0 0 0 0 0 0 | |
| 49896 5.5019 0.0343 -2.4266 C 0 0 0 0 0 0 | |
| 49897 4.1650 -0.3346 -2.4406 C 0 0 0 0 0 0 | |
| 49898 3.3664 -0.1102 -1.3144 C 0 0 0 0 0 0 | |
| 49899 0.1477 -2.1052 2.7173 H 0 0 0 0 0 0 | |
| 49900 1.4048 -0.1509 3.0931 H 0 0 0 0 0 0 | |
| 49901 0.8330 1.4507 2.6663 H 0 0 0 0 0 0 | |
| 49902 1.2672 0.1644 0.2250 H 0 0 0 0 0 0 | |
| 49903 3.1774 1.5177 3.0695 H 0 0 0 0 0 0 | |
| 49904 5.5329 2.1279 3.0015 H 0 0 0 0 0 0 | |
| 49905 6.8811 1.7295 0.9861 H 0 0 0 0 0 0 | |
| 49906 -4.0765 2.3708 1.1266 H 0 0 0 0 0 0 | |
| 49907 -3.6823 1.9839 -0.4496 H 0 0 0 0 0 0 | |
| 49908 -6.0965 -3.4149 1.0504 H 0 0 0 0 0 0 | |
| 49909 -6.9762 -2.0372 0.4203 H 0 0 0 0 0 0 | |
| 49910 7.0948 0.9019 -1.2925 H 0 0 0 0 0 0 | |
| 49911 -1.9480 2.6415 1.6364 H 0 0 0 0 0 0 | |
| 49912 -1.5929 2.1089 -0.0451 H 0 0 0 0 0 0 | |
| 49913 -0.3051 2.3411 1.0955 H 0 0 0 0 0 0 | |
| 49914 6.1281 -0.1397 -3.2994 H 0 0 0 0 0 0 | |
| 49915 3.7365 -0.8008 -3.3258 H 0 0 0 0 0 0 | |
| 49916 2.3275 -0.4262 -1.3764 H 0 0 0 0 0 0 | |
| 49917 1 2 2 0 0 0 | |
| 49918 1 6 1 0 0 0 | |
| 49919 2 3 1 0 0 0 | |
| 49920 2 20 1 0 0 0 | |
| 49921 3 4 2 0 0 0 | |
| 49922 4 5 1 0 0 0 | |
| 49923 4 7 1 0 0 0 | |
| 49924 5 6 2 0 0 0 | |
| 49925 5 10 1 0 0 0 | |
| 49926 6 19 1 0 0 0 | |
| 49927 7 8 2 0 0 0 | |
| 49928 8 9 1 0 0 0 | |
| 49929 8 26 1 0 0 0 | |
| 49930 9 10 2 0 0 0 | |
| 49931 9 11 1 0 0 0 | |
| 49932 10 22 1 0 0 0 | |
| 49933 11 12 1 0 0 0 | |
| 49934 11 27 1 0 0 0 | |
| 49935 11 28 1 0 0 0 | |
| 49936 12 13 1 0 0 0 | |
| 49937 12 29 1 0 0 0 | |
| 49938 13 14 2 0 0 0 | |
| 49939 13 18 1 0 0 0 | |
| 49940 14 15 1 0 0 0 | |
| 49941 14 30 1 0 0 0 | |
| 49942 15 16 2 0 0 0 | |
| 49943 15 31 1 0 0 0 | |
| 49944 16 17 1 0 0 0 | |
| 49945 16 32 1 0 0 0 | |
| 49946 17 18 2 0 0 0 | |
| 49947 17 21 1 0 0 0 | |
| 49948 18 25 1 0 0 0 | |
| 49949 19 33 1 0 0 0 | |
| 49950 19 34 1 0 0 0 | |
| 49951 20 35 1 0 0 0 | |
| 49952 20 36 1 0 0 0 | |
| 49953 21 23 2 0 0 0 | |
| 49954 21 37 1 0 0 0 | |
| 49955 22 38 1 0 0 0 | |
| 49956 22 39 1 0 0 0 | |
| 49957 22 40 1 0 0 0 | |
| 49958 23 24 1 0 0 0 | |
| 49959 23 41 1 0 0 0 | |
| 49960 24 25 2 0 0 0 | |
| 49961 24 42 1 0 0 0 | |
| 49962 25 43 1 0 0 0 | |
| 49963 M END | |
| 49964 > <Name> | |
| 49965 24-5a | |
| 49966 | |
| 49967 > <Family> | |
| 49968 J.1 | |
| 49969 | |
| 49970 > <PC_uM> | |
| 49971 0.573000 | |
| 49972 | |
| 49973 > <TG_uM> | |
| 49974 0.014500 | |
| 49975 | |
| 49976 > <RL_uM> | |
| 49977 0.029600 | |
| 49978 | |
| 49979 > <set> | |
| 49980 0 | |
| 49981 | |
| 49982 $$$$ | |
| 49983 24-5b | |
| 49984 Cerius2 12180216033D 1 1.00000 | |
| 49985 Structure written by MMmdl. | |
| 49986 47 50 0 0 0 0 0 0 0 0999 V2000 | |
| 49987 -5.4408 -1.2353 0.4395 N 0 0 0 0 0 0 | |
| 49988 -5.3681 -2.4633 0.9303 C 0 0 0 0 0 0 | |
| 49989 -4.2996 -2.9591 1.5341 N 0 0 0 0 0 0 | |
| 49990 -3.2307 -2.1899 1.6515 C 0 0 0 0 0 0 | |
| 49991 -3.1554 -0.8776 1.1686 C 0 0 0 0 0 0 | |
| 49992 -4.3576 -0.4515 0.5594 C 0 0 0 0 0 0 | |
| 49993 -2.2167 -2.7771 2.2772 N 0 0 0 0 0 0 | |
| 49994 -1.0682 -2.0904 2.4654 C 0 0 0 0 0 0 | |
| 49995 -0.8523 -0.7886 2.0441 C 0 0 0 0 0 0 | |
| 49996 -1.9084 -0.1612 1.3550 C 0 0 0 0 0 0 | |
| 49997 0.4941 -0.1609 2.3233 C 0 0 0 0 0 0 | |
| 49998 1.3381 -0.2488 1.1426 N 0 0 0 0 0 0 | |
| 49999 2.6600 0.1778 1.0797 C 0 0 0 0 0 0 | |
| 50000 3.2693 0.7794 2.1906 C 0 0 0 0 0 0 | |
| 50001 4.5955 1.2097 2.1627 C 0 0 0 0 0 0 | |
| 50002 5.3643 1.0409 1.0153 C 0 0 0 0 0 0 | |
| 50003 4.8041 0.4150 -0.1243 C 0 0 0 0 0 0 | |
| 50004 3.4500 -0.0304 -0.0950 C 0 0 0 0 0 0 | |
| 50005 -4.5394 0.8180 0.0302 N 0 0 0 0 0 0 | |
| 50006 -6.4617 -3.2638 0.8101 N 0 0 0 0 0 0 | |
| 50007 5.5665 0.2175 -1.3005 C 0 0 0 0 0 0 | |
| 50008 -1.7329 1.2407 0.8221 C 0 0 0 0 0 0 | |
| 50009 5.0380 -0.4072 -2.4279 C 0 0 0 0 0 0 | |
| 50010 3.7302 -0.8563 -2.4051 C 0 0 0 0 0 0 | |
| 50011 2.9526 -0.6724 -1.2589 C 0 0 0 0 0 0 | |
| 50012 6.6758 1.4414 0.9102 O 0 0 0 0 0 0 | |
| 50013 7.2528 2.1178 2.0250 C 0 0 0 0 0 0 | |
| 50014 -0.2897 -2.6465 2.9870 H 0 0 0 0 0 0 | |
| 50015 0.9695 -0.6858 3.1619 H 0 0 0 0 0 0 | |
| 50016 0.3612 0.8777 2.6478 H 0 0 0 0 0 0 | |
| 50017 0.8650 -0.4989 0.2808 H 0 0 0 0 0 0 | |
| 50018 2.7177 0.9417 3.1147 H 0 0 0 0 0 0 | |
| 50019 4.9901 1.6725 3.0628 H 0 0 0 0 0 0 | |
| 50020 -4.4828 1.5749 0.7073 H 0 0 0 0 0 0 | |
| 50021 -3.9705 1.0280 -0.7857 H 0 0 0 0 0 0 | |
| 50022 -6.4362 -4.2073 1.1683 H 0 0 0 0 0 0 | |
| 50023 -7.2901 -2.9141 0.3514 H 0 0 0 0 0 0 | |
| 50024 6.6025 0.5544 -1.3487 H 0 0 0 0 0 0 | |
| 50025 -2.3998 1.9314 1.3456 H 0 0 0 0 0 0 | |
| 50026 -1.9235 1.2624 -0.2546 H 0 0 0 0 0 0 | |
| 50027 -0.7200 1.6306 0.9428 H 0 0 0 0 0 0 | |
| 50028 5.6512 -0.5416 -3.3165 H 0 0 0 0 0 0 | |
| 50029 3.3057 -1.3527 -3.2760 H 0 0 0 0 0 0 | |
| 50030 1.9349 -1.0547 -1.2961 H 0 0 0 0 0 0 | |
| 50031 8.2776 2.3893 1.7538 H 0 0 0 0 0 0 | |
| 50032 7.3021 1.4610 2.8997 H 0 0 0 0 0 0 | |
| 50033 6.7118 3.0432 2.2478 H 0 0 0 0 0 0 | |
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| 50066 19 34 1 0 0 0 | |
| 50067 19 35 1 0 0 0 | |
| 50068 20 36 1 0 0 0 | |
| 50069 20 37 1 0 0 0 | |
| 50070 21 23 2 0 0 0 | |
| 50071 21 38 1 0 0 0 | |
| 50072 22 39 1 0 0 0 | |
| 50073 22 40 1 0 0 0 | |
| 50074 22 41 1 0 0 0 | |
| 50075 23 24 1 0 0 0 | |
| 50076 23 42 1 0 0 0 | |
| 50077 24 25 2 0 0 0 | |
| 50078 24 43 1 0 0 0 | |
| 50079 25 44 1 0 0 0 | |
| 50080 26 27 1 0 0 0 | |
| 50081 27 45 1 0 0 0 | |
| 50082 27 46 1 0 0 0 | |
| 50083 27 47 1 0 0 0 | |
| 50084 M END | |
| 50085 > <Name> | |
| 50086 24-5b | |
| 50087 | |
| 50088 > <Family> | |
| 50089 J.1 | |
| 50090 | |
| 50091 > <PC_uM> | |
| 50092 0.041000 | |
| 50093 | |
| 50094 > <TG_uM> | |
| 50095 0.023000 | |
| 50096 | |
| 50097 > <RL_uM> | |
| 50098 0.054000 | |
| 50099 | |
| 50100 > <set> | |
| 50101 0 | |
| 50102 | |
| 50103 $$$$ | |
| 50104 14-20 | |
| 50105 Cerius2 12180216033D 1 1.00000 | |
| 50106 Structure written by MMmdl. | |
| 50107 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 50108 -5.5570 -2.3248 1.4202 N 0 0 0 0 0 0 | |
| 50109 -5.5768 -3.3010 0.5256 C 0 0 0 0 0 0 | |
| 50110 -4.4970 -3.7875 -0.0658 N 0 0 0 0 0 0 | |
| 50111 -3.3216 -3.2714 0.2501 C 0 0 0 0 0 0 | |
| 50112 -3.1455 -2.2372 1.1773 C 0 0 0 0 0 0 | |
| 50113 -4.3645 -1.8002 1.7433 C 0 0 0 0 0 0 | |
| 50114 -2.3031 -3.8260 -0.3988 N 0 0 0 0 0 0 | |
| 50115 -1.0481 -3.3851 -0.1625 C 0 0 0 0 0 0 | |
| 50116 -0.7241 -2.3782 0.7312 C 0 0 0 0 0 0 | |
| 50117 -1.7932 -1.7734 1.4218 C 0 0 0 0 0 0 | |
| 50118 0.7301 -1.9943 0.8805 C 0 0 0 0 0 0 | |
| 50119 0.9902 -0.7429 0.1897 N 0 0 0 0 0 0 | |
| 50120 2.2153 -0.1059 0.1481 C 0 0 0 0 0 0 | |
| 50121 2.3151 1.1117 -0.5379 C 0 0 0 0 0 0 | |
| 50122 3.5249 1.8033 -0.5986 C 0 0 0 0 0 0 | |
| 50123 4.6735 1.2642 -0.0171 C 0 0 0 0 0 0 | |
| 50124 4.6002 0.0607 0.6960 C 0 0 0 0 0 0 | |
| 50125 3.3707 -0.6120 0.7682 C 0 0 0 0 0 0 | |
| 50126 -4.4499 -0.7892 2.6894 N 0 0 0 0 0 0 | |
| 50127 -6.7825 -3.8380 0.1949 N 0 0 0 0 0 0 | |
| 50128 -1.5227 -0.6557 2.4000 C 0 0 0 0 0 0 | |
| 50129 5.7687 -0.3671 1.2738 O 0 0 0 0 0 0 | |
| 50130 5.7279 -1.5926 2.0017 C 0 0 0 0 0 0 | |
| 50131 5.8608 1.9537 -0.0854 O 0 0 0 0 0 0 | |
| 50132 6.5797 1.5657 -1.2614 C 0 0 0 0 0 0 | |
| 50133 3.5759 2.9819 -1.2978 O 0 0 0 0 0 0 | |
| 50134 3.3152 4.0801 -0.4163 C 0 0 0 0 0 0 | |
| 50135 -0.2761 -3.8892 -0.7432 H 0 0 0 0 0 0 | |
| 50136 1.3666 -2.7850 0.4632 H 0 0 0 0 0 0 | |
| 50137 0.9828 -1.9259 1.9453 H 0 0 0 0 0 0 | |
| 50138 0.2066 -0.3169 -0.3022 H 0 0 0 0 0 0 | |
| 50139 1.4399 1.5342 -1.0280 H 0 0 0 0 0 0 | |
| 50140 3.3011 -1.5490 1.3112 H 0 0 0 0 0 0 | |
| 50141 -4.0041 -0.9977 3.5794 H 0 0 0 0 0 0 | |
| 50142 -4.1686 0.1306 2.3590 H 0 0 0 0 0 0 | |
| 50143 -6.8323 -4.5859 -0.4810 H 0 0 0 0 0 0 | |
| 50144 -7.6222 -3.4872 0.6319 H 0 0 0 0 0 0 | |
| 50145 -0.4656 -0.3961 2.4855 H 0 0 0 0 0 0 | |
| 50146 -1.8450 -0.9448 3.4043 H 0 0 0 0 0 0 | |
| 50147 -2.0308 0.2586 2.0800 H 0 0 0 0 0 0 | |
| 50148 6.7333 -1.7819 2.3896 H 0 0 0 0 0 0 | |
| 50149 5.4596 -2.4293 1.3483 H 0 0 0 0 0 0 | |
| 50150 5.0483 -1.5198 2.8571 H 0 0 0 0 0 0 | |
| 50151 7.5239 2.1182 -1.2716 H 0 0 0 0 0 0 | |
| 50152 6.0245 1.8256 -2.1691 H 0 0 0 0 0 0 | |
| 50153 6.8127 0.4953 -1.2502 H 0 0 0 0 0 0 | |
| 50154 3.3555 4.9992 -1.0082 H 0 0 0 0 0 0 | |
| 50155 4.0758 4.1475 0.3690 H 0 0 0 0 0 0 | |
| 50156 2.3156 4.0032 0.0253 H 0 0 0 0 0 0 | |
| 50157 1 2 2 0 0 0 | |
| 50158 1 6 1 0 0 0 | |
| 50159 2 3 1 0 0 0 | |
| 50160 2 20 1 0 0 0 | |
| 50161 3 4 2 0 0 0 | |
| 50162 4 5 1 0 0 0 | |
| 50163 4 7 1 0 0 0 | |
| 50164 5 6 2 0 0 0 | |
| 50165 5 10 1 0 0 0 | |
| 50166 6 19 1 0 0 0 | |
| 50167 7 8 2 0 0 0 | |
| 50168 8 9 1 0 0 0 | |
| 50169 8 28 1 0 0 0 | |
| 50170 9 10 2 0 0 0 | |
| 50171 9 11 1 0 0 0 | |
| 50172 10 21 1 0 0 0 | |
| 50173 11 12 1 0 0 0 | |
| 50174 11 29 1 0 0 0 | |
| 50175 11 30 1 0 0 0 | |
| 50176 12 13 1 0 0 0 | |
| 50177 12 31 1 0 0 0 | |
| 50178 13 14 2 0 0 0 | |
| 50179 13 18 1 0 0 0 | |
| 50180 14 15 1 0 0 0 | |
| 50181 14 32 1 0 0 0 | |
| 50182 15 16 2 0 0 0 | |
| 50183 15 26 1 0 0 0 | |
| 50184 16 17 1 0 0 0 | |
| 50185 16 24 1 0 0 0 | |
| 50186 17 18 2 0 0 0 | |
| 50187 17 22 1 0 0 0 | |
| 50188 18 33 1 0 0 0 | |
| 50189 19 34 1 0 0 0 | |
| 50190 19 35 1 0 0 0 | |
| 50191 20 36 1 0 0 0 | |
| 50192 20 37 1 0 0 0 | |
| 50193 21 38 1 0 0 0 | |
| 50194 21 39 1 0 0 0 | |
| 50195 21 40 1 0 0 0 | |
| 50196 22 23 1 0 0 0 | |
| 50197 23 41 1 0 0 0 | |
| 50198 23 42 1 0 0 0 | |
| 50199 23 43 1 0 0 0 | |
| 50200 24 25 1 0 0 0 | |
| 50201 25 44 1 0 0 0 | |
| 50202 25 45 1 0 0 0 | |
| 50203 25 46 1 0 0 0 | |
| 50204 26 27 1 0 0 0 | |
| 50205 27 47 1 0 0 0 | |
| 50206 27 48 1 0 0 0 | |
| 50207 27 49 1 0 0 0 | |
| 50208 M END | |
| 50209 > <Name> | |
| 50210 14-20 | |
| 50211 | |
| 50212 > <Family> | |
| 50213 J.1 | |
| 50214 | |
| 50215 > <PC_uM> | |
| 50216 0.086000 | |
| 50217 | |
| 50218 > <TG_uM> | |
| 50219 0.007400 | |
| 50220 | |
| 50221 > <RL_uM> | |
| 50222 0.002100 | |
| 50223 | |
| 50224 > <set> | |
| 50225 0 | |
| 50226 | |
| 50227 $$$$ | |
| 50228 14-21 | |
| 50229 Cerius2 12180216033D 1 1.00000 | |
| 50230 Structure written by MMmdl. | |
| 50231 52 54 0 0 0 0 0 0 0 0999 V2000 | |
| 50232 -5.0465 -1.9687 2.2910 N 0 0 0 0 0 0 | |
| 50233 -5.2946 -3.1579 1.7637 C 0 0 0 0 0 0 | |
| 50234 -4.3847 -3.9059 1.1598 N 0 0 0 0 0 0 | |
| 50235 -3.1476 -3.4470 1.0792 C 0 0 0 0 0 0 | |
| 50236 -2.7346 -2.2157 1.6017 C 0 0 0 0 0 0 | |
| 50237 -3.7914 -1.4999 2.2080 C 0 0 0 0 0 0 | |
| 50238 -2.3143 -4.2672 0.4482 N 0 0 0 0 0 0 | |
| 50239 -1.0241 -3.9029 0.2836 C 0 0 0 0 0 0 | |
| 50240 -0.4775 -2.7154 0.7421 C 0 0 0 0 0 0 | |
| 50241 -1.3388 -1.8525 1.4495 C 0 0 0 0 0 0 | |
| 50242 0.9873 -2.4445 0.4570 C 0 0 0 0 0 0 | |
| 50243 1.1928 -1.3026 -0.4506 N 0 0 0 0 0 0 | |
| 50244 2.2433 -0.4076 -0.2701 C 0 0 0 0 0 0 | |
| 50245 2.1652 0.9077 -0.7568 C 0 0 0 0 0 0 | |
| 50246 3.2059 1.8183 -0.5612 C 0 0 0 0 0 0 | |
| 50247 4.3806 1.4215 0.0766 C 0 0 0 0 0 0 | |
| 50248 4.4918 0.1248 0.5898 C 0 0 0 0 0 0 | |
| 50249 3.4261 -0.7713 0.4077 C 0 0 0 0 0 0 | |
| 50250 -3.6364 -0.2464 2.7818 N 0 0 0 0 0 0 | |
| 50251 -6.5639 -3.6405 1.8468 N 0 0 0 0 0 0 | |
| 50252 -0.8060 -0.5631 2.0254 C 0 0 0 0 0 0 | |
| 50253 5.6673 -0.1675 1.2338 O 0 0 0 0 0 0 | |
| 50254 5.8083 -1.4779 1.7782 C 0 0 0 0 0 0 | |
| 50255 5.3998 2.3244 0.2616 O 0 0 0 0 0 0 | |
| 50256 6.2709 2.3134 -0.8750 C 0 0 0 0 0 0 | |
| 50257 3.0706 3.0865 -1.0658 O 0 0 0 0 0 0 | |
| 50258 2.5240 3.9522 -0.0643 C 0 0 0 0 0 0 | |
| 50259 0.3766 -1.2067 -1.6634 C 0 0 0 0 0 0 | |
| 50260 -0.4187 -4.6274 -0.2601 H 0 0 0 0 0 0 | |
| 50261 1.4665 -3.3270 0.0146 H 0 0 0 0 0 0 | |
| 50262 1.4716 -2.2942 1.4301 H 0 0 0 0 0 0 | |
| 50263 1.2729 1.2543 -1.2734 H 0 0 0 0 0 0 | |
| 50264 3.5227 -1.7905 0.7696 H 0 0 0 0 0 0 | |
| 50265 -3.0741 -0.2301 3.6289 H 0 0 0 0 0 0 | |
| 50266 -3.3357 0.4839 2.1411 H 0 0 0 0 0 0 | |
| 50267 -6.7852 -4.5450 1.4568 H 0 0 0 0 0 0 | |
| 50268 -7.2779 -3.0924 2.3039 H 0 0 0 0 0 0 | |
| 50269 -1.0456 -0.4920 3.0899 H 0 0 0 0 0 0 | |
| 50270 -1.2145 0.2932 1.4809 H 0 0 0 0 0 0 | |
| 50271 0.2816 -0.4861 1.9795 H 0 0 0 0 0 0 | |
| 50272 6.7882 -1.5333 2.2620 H 0 0 0 0 0 0 | |
| 50273 5.7833 -2.2359 0.9885 H 0 0 0 0 0 0 | |
| 50274 5.0478 -1.6713 2.5419 H 0 0 0 0 0 0 | |
| 50275 7.0937 3.0046 -0.6698 H 0 0 0 0 0 0 | |
| 50276 5.7520 2.6612 -1.7743 H 0 0 0 0 0 0 | |
| 50277 6.6966 1.3177 -1.0414 H 0 0 0 0 0 0 | |
| 50278 2.4221 4.9484 -0.5048 H 0 0 0 0 0 0 | |
| 50279 3.1915 4.0297 0.8007 H 0 0 0 0 0 0 | |
| 50280 1.5298 3.6149 0.2490 H 0 0 0 0 0 0 | |
| 50281 -0.4190 -0.4657 -1.5319 H 0 0 0 0 0 0 | |
| 50282 -0.0895 -2.1654 -1.9127 H 0 0 0 0 0 0 | |
| 50283 0.9839 -0.9298 -2.5330 H 0 0 0 0 0 0 | |
| 50284 1 2 2 0 0 0 | |
| 50285 1 6 1 0 0 0 | |
| 50286 2 3 1 0 0 0 | |
| 50287 2 20 1 0 0 0 | |
| 50288 3 4 2 0 0 0 | |
| 50289 4 5 1 0 0 0 | |
| 50290 4 7 1 0 0 0 | |
| 50291 5 6 2 0 0 0 | |
| 50292 5 10 1 0 0 0 | |
| 50293 6 19 1 0 0 0 | |
| 50294 7 8 2 0 0 0 | |
| 50295 8 9 1 0 0 0 | |
| 50296 8 29 1 0 0 0 | |
| 50297 9 10 2 0 0 0 | |
| 50298 9 11 1 0 0 0 | |
| 50299 10 21 1 0 0 0 | |
| 50300 11 12 1 0 0 0 | |
| 50301 11 30 1 0 0 0 | |
| 50302 11 31 1 0 0 0 | |
| 50303 12 13 1 0 0 0 | |
| 50304 12 28 1 0 0 0 | |
| 50305 13 14 2 0 0 0 | |
| 50306 13 18 1 0 0 0 | |
| 50307 14 15 1 0 0 0 | |
| 50308 14 32 1 0 0 0 | |
| 50309 15 16 2 0 0 0 | |
| 50310 15 26 1 0 0 0 | |
| 50311 16 17 1 0 0 0 | |
| 50312 16 24 1 0 0 0 | |
| 50313 17 18 2 0 0 0 | |
| 50314 17 22 1 0 0 0 | |
| 50315 18 33 1 0 0 0 | |
| 50316 19 34 1 0 0 0 | |
| 50317 19 35 1 0 0 0 | |
| 50318 20 36 1 0 0 0 | |
| 50319 20 37 1 0 0 0 | |
| 50320 21 38 1 0 0 0 | |
| 50321 21 39 1 0 0 0 | |
| 50322 21 40 1 0 0 0 | |
| 50323 22 23 1 0 0 0 | |
| 50324 23 41 1 0 0 0 | |
| 50325 23 42 1 0 0 0 | |
| 50326 23 43 1 0 0 0 | |
| 50327 24 25 1 0 0 0 | |
| 50328 25 44 1 0 0 0 | |
| 50329 25 45 1 0 0 0 | |
| 50330 25 46 1 0 0 0 | |
| 50331 26 27 1 0 0 0 | |
| 50332 27 47 1 0 0 0 | |
| 50333 27 48 1 0 0 0 | |
| 50334 27 49 1 0 0 0 | |
| 50335 28 50 1 0 0 0 | |
| 50336 28 51 1 0 0 0 | |
| 50337 28 52 1 0 0 0 | |
| 50338 M END | |
| 50339 > <Name> | |
| 50340 14-21 | |
| 50341 | |
| 50342 > <Family> | |
| 50343 J.1 | |
| 50344 | |
| 50345 > <PC_uM> | |
| 50346 0.013000 | |
| 50347 | |
| 50348 > <TG_uM> | |
| 50349 0.000850 | |
| 50350 | |
| 50351 > <RL_uM> | |
| 50352 0.007600 | |
| 50353 | |
| 50354 > <set> | |
| 50355 0 | |
| 50356 | |
| 50357 $$$$ | |
| 50358 14-22 | |
| 50359 Cerius2 12180216033D 1 1.00000 | |
| 50360 Structure written by MMmdl. | |
| 50361 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 50362 -4.7187 -1.2044 1.5970 N 0 0 0 0 0 0 | |
| 50363 -4.8028 -2.4774 1.2419 C 0 0 0 0 0 0 | |
| 50364 -3.7707 -3.2087 0.8523 N 0 0 0 0 0 0 | |
| 50365 -2.5769 -2.6418 0.8177 C 0 0 0 0 0 0 | |
| 50366 -2.3325 -1.3106 1.1752 C 0 0 0 0 0 0 | |
| 50367 -3.5078 -0.6262 1.5599 C 0 0 0 0 0 0 | |
| 50368 -1.6110 -3.4565 0.4069 N 0 0 0 0 0 0 | |
| 50369 -0.3470 -2.9900 0.3105 C 0 0 0 0 0 0 | |
| 50370 0.0411 -1.6976 0.6242 C 0 0 0 0 0 0 | |
| 50371 -0.9652 -0.8319 1.0986 C 0 0 0 0 0 0 | |
| 50372 1.5005 -1.3235 0.4438 C 0 0 0 0 0 0 | |
| 50373 1.7072 -0.3278 -0.6226 N 0 0 0 0 0 0 | |
| 50374 2.6216 0.7108 -0.4885 C 0 0 0 0 0 0 | |
| 50375 2.5057 1.8867 -1.2501 C 0 0 0 0 0 0 | |
| 50376 3.4131 2.9470 -1.1252 C 0 0 0 0 0 0 | |
| 50377 4.4732 2.8579 -0.2282 C 0 0 0 0 0 0 | |
| 50378 4.6195 1.7033 0.5400 C 0 0 0 0 0 0 | |
| 50379 3.7026 0.6482 0.4068 C 0 0 0 0 0 0 | |
| 50380 -3.5263 0.7067 1.9437 N 0 0 0 0 0 0 | |
| 50381 -6.0272 -3.0698 1.2778 N 0 0 0 0 0 0 | |
| 50382 -0.6144 0.5777 1.5080 C 0 0 0 0 0 0 | |
| 50383 5.9149 1.5075 1.6714 Cl 0 0 0 0 0 0 | |
| 50384 5.5605 4.1958 -0.1171 Cl 0 0 0 0 0 0 | |
| 50385 1.0592 -0.5432 -1.9191 C 0 0 0 0 0 0 | |
| 50386 0.3755 -3.7215 -0.0504 H 0 0 0 0 0 0 | |
| 50387 2.1030 -2.2102 0.2091 H 0 0 0 0 0 0 | |
| 50388 1.8535 -0.9716 1.4208 H 0 0 0 0 0 0 | |
| 50389 1.6827 2.0146 -1.9519 H 0 0 0 0 0 0 | |
| 50390 3.2748 3.8380 -1.7339 H 0 0 0 0 0 0 | |
| 50391 3.8702 -0.2454 1.0035 H 0 0 0 0 0 0 | |
| 50392 -3.0629 0.9038 2.8272 H 0 0 0 0 0 0 | |
| 50393 -3.2227 1.3632 1.2287 H 0 0 0 0 0 0 | |
| 50394 -6.1254 -4.0388 1.0128 H 0 0 0 0 0 0 | |
| 50395 -6.8324 -2.5355 1.5698 H 0 0 0 0 0 0 | |
| 50396 -0.9723 0.7816 2.5209 H 0 0 0 0 0 0 | |
| 50397 -1.0366 1.2952 0.7984 H 0 0 0 0 0 0 | |
| 50398 0.4606 0.7607 1.5506 H 0 0 0 0 0 0 | |
| 50399 0.1920 0.1168 -2.0276 H 0 0 0 0 0 0 | |
| 50400 0.7155 -1.5765 -2.0325 H 0 0 0 0 0 0 | |
| 50401 1.7535 -0.3625 -2.7480 H 0 0 0 0 0 0 | |
| 50402 1 2 2 0 0 0 | |
| 50403 1 6 1 0 0 0 | |
| 50404 2 3 1 0 0 0 | |
| 50405 2 20 1 0 0 0 | |
| 50406 3 4 2 0 0 0 | |
| 50407 4 5 1 0 0 0 | |
| 50408 4 7 1 0 0 0 | |
| 50409 5 6 2 0 0 0 | |
| 50410 5 10 1 0 0 0 | |
| 50411 6 19 1 0 0 0 | |
| 50412 7 8 2 0 0 0 | |
| 50413 8 9 1 0 0 0 | |
| 50414 8 25 1 0 0 0 | |
| 50415 9 10 2 0 0 0 | |
| 50416 9 11 1 0 0 0 | |
| 50417 10 21 1 0 0 0 | |
| 50418 11 12 1 0 0 0 | |
| 50419 11 26 1 0 0 0 | |
| 50420 11 27 1 0 0 0 | |
| 50421 12 13 1 0 0 0 | |
| 50422 12 24 1 0 0 0 | |
| 50423 13 14 2 0 0 0 | |
| 50424 13 18 1 0 0 0 | |
| 50425 14 15 1 0 0 0 | |
| 50426 14 28 1 0 0 0 | |
| 50427 15 16 2 0 0 0 | |
| 50428 15 29 1 0 0 0 | |
| 50429 16 17 1 0 0 0 | |
| 50430 16 23 1 0 0 0 | |
| 50431 17 18 2 0 0 0 | |
| 50432 17 22 1 0 0 0 | |
| 50433 18 30 1 0 0 0 | |
| 50434 19 31 1 0 0 0 | |
| 50435 19 32 1 0 0 0 | |
| 50436 20 33 1 0 0 0 | |
| 50437 20 34 1 0 0 0 | |
| 50438 21 35 1 0 0 0 | |
| 50439 21 36 1 0 0 0 | |
| 50440 21 37 1 0 0 0 | |
| 50441 24 38 1 0 0 0 | |
| 50442 24 39 1 0 0 0 | |
| 50443 24 40 1 0 0 0 | |
| 50444 M END | |
| 50445 > <Name> | |
| 50446 14-22 | |
| 50447 | |
| 50448 > <Family> | |
| 50449 J.1 | |
| 50450 | |
| 50451 > <PC_uM> | |
| 50452 0.100000 | |
| 50453 | |
| 50454 > <TG_uM> | |
| 50455 0.027000 | |
| 50456 | |
| 50457 > <RL_uM> | |
| 50458 0.042000 | |
| 50459 | |
| 50460 > <set> | |
| 50461 0 | |
| 50462 | |
| 50463 $$$$ | |
| 50464 9-13a | |
| 50465 Cerius2 12180216033D 1 1.00000 | |
| 50466 Structure written by MMmdl. | |
| 50467 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 50468 -5.1034 -0.3815 0.6001 N 0 0 0 0 0 0 | |
| 50469 -5.0297 -1.6531 0.9637 C 0 0 0 0 0 0 | |
| 50470 -3.9435 -2.2209 1.4638 N 0 0 0 0 0 0 | |
| 50471 -2.8551 -1.4830 1.5994 C 0 0 0 0 0 0 | |
| 50472 -2.7763 -0.1330 1.2387 C 0 0 0 0 0 0 | |
| 50473 -3.9993 0.3698 0.7392 C 0 0 0 0 0 0 | |
| 50474 -1.8237 -2.1432 2.1160 N 0 0 0 0 0 0 | |
| 50475 -0.6554 -1.4940 2.3145 C 0 0 0 0 0 0 | |
| 50476 -0.4343 -0.1615 2.0094 C 0 0 0 0 0 0 | |
| 50477 -1.5059 0.5418 1.4257 C 0 0 0 0 0 0 | |
| 50478 0.9319 0.4178 2.2967 C 0 0 0 0 0 0 | |
| 50479 1.7533 0.3643 1.0997 N 0 0 0 0 0 0 | |
| 50480 3.0916 0.7372 1.0418 C 0 0 0 0 0 0 | |
| 50481 3.7282 1.3082 2.1576 C 0 0 0 0 0 0 | |
| 50482 5.0747 1.6658 2.1297 C 0 0 0 0 0 0 | |
| 50483 5.8263 1.4482 0.9829 C 0 0 0 0 0 0 | |
| 50484 5.2455 0.8640 -0.1479 C 0 0 0 0 0 0 | |
| 50485 3.8717 0.4965 -0.1354 C 0 0 0 0 0 0 | |
| 50486 -4.1824 1.6891 0.3513 N 0 0 0 0 0 0 | |
| 50487 -6.1394 -2.4268 0.8139 N 0 0 0 0 0 0 | |
| 50488 6.0329 0.6390 -1.2903 C 0 0 0 0 0 0 | |
| 50489 5.4917 0.0541 -2.4326 C 0 0 0 0 0 0 | |
| 50490 4.1562 -0.3189 -2.4440 C 0 0 0 0 0 0 | |
| 50491 3.3608 -0.1027 -1.3144 C 0 0 0 0 0 0 | |
| 50492 -1.3223 1.9784 1.0019 C 0 0 0 0 0 0 | |
| 50493 0.1370 -2.1078 2.7416 H 0 0 0 0 0 0 | |
| 50494 1.4045 -0.1601 3.1013 H 0 0 0 0 0 0 | |
| 50495 0.8361 1.4424 2.6736 H 0 0 0 0 0 0 | |
| 50496 1.2682 0.1467 0.2350 H 0 0 0 0 0 0 | |
| 50497 3.1815 1.5003 3.0787 H 0 0 0 0 0 0 | |
| 50498 5.5357 2.1157 3.0072 H 0 0 0 0 0 0 | |
| 50499 6.8780 1.7343 0.9844 H 0 0 0 0 0 0 | |
| 50500 -4.0644 2.3731 1.0954 H 0 0 0 0 0 0 | |
| 50501 -3.6595 1.9701 -0.4744 H 0 0 0 0 0 0 | |
| 50502 -6.1072 -3.4040 1.0652 H 0 0 0 0 0 0 | |
| 50503 -6.9790 -2.0284 0.4193 H 0 0 0 0 0 0 | |
| 50504 7.0869 0.9184 -1.2989 H 0 0 0 0 0 0 | |
| 50505 6.1154 -0.1138 -3.3084 H 0 0 0 0 0 0 | |
| 50506 3.7253 -0.7810 -3.3303 H 0 0 0 0 0 0 | |
| 50507 2.3227 -0.4226 -1.3741 H 0 0 0 0 0 0 | |
| 50508 -1.9408 2.6387 1.6164 H 0 0 0 0 0 0 | |
| 50509 -1.5687 2.0936 -0.0577 H 0 0 0 0 0 0 | |
| 50510 -0.2933 2.3312 1.0960 H 0 0 0 0 0 0 | |
| 50511 1 2 2 0 0 0 | |
| 50512 1 6 1 0 0 0 | |
| 50513 2 3 1 0 0 0 | |
| 50514 2 20 1 0 0 0 | |
| 50515 3 4 2 0 0 0 | |
| 50516 4 5 1 0 0 0 | |
| 50517 4 7 1 0 0 0 | |
| 50518 5 6 2 0 0 0 | |
| 50519 5 10 1 0 0 0 | |
| 50520 6 19 1 0 0 0 | |
| 50521 7 8 2 0 0 0 | |
| 50522 8 9 1 0 0 0 | |
| 50523 8 26 1 0 0 0 | |
| 50524 9 10 2 0 0 0 | |
| 50525 9 11 1 0 0 0 | |
| 50526 10 25 1 0 0 0 | |
| 50527 11 12 1 0 0 0 | |
| 50528 11 27 1 0 0 0 | |
| 50529 11 28 1 0 0 0 | |
| 50530 12 13 1 0 0 0 | |
| 50531 12 29 1 0 0 0 | |
| 50532 13 14 2 0 0 0 | |
| 50533 13 18 1 0 0 0 | |
| 50534 14 15 1 0 0 0 | |
| 50535 14 30 1 0 0 0 | |
| 50536 15 16 2 0 0 0 | |
| 50537 15 31 1 0 0 0 | |
| 50538 16 17 1 0 0 0 | |
| 50539 16 32 1 0 0 0 | |
| 50540 17 18 2 0 0 0 | |
| 50541 17 21 1 0 0 0 | |
| 50542 18 24 1 0 0 0 | |
| 50543 19 33 1 0 0 0 | |
| 50544 19 34 1 0 0 0 | |
| 50545 20 35 1 0 0 0 | |
| 50546 20 36 1 0 0 0 | |
| 50547 21 22 2 0 0 0 | |
| 50548 21 37 1 0 0 0 | |
| 50549 22 23 1 0 0 0 | |
| 50550 22 38 1 0 0 0 | |
| 50551 23 24 2 0 0 0 | |
| 50552 23 39 1 0 0 0 | |
| 50553 24 40 1 0 0 0 | |
| 50554 25 41 1 0 0 0 | |
| 50555 25 42 1 0 0 0 | |
| 50556 25 43 1 0 0 0 | |
| 50557 M END | |
| 50558 > <Name> | |
| 50559 9-13a | |
| 50560 | |
| 50561 > <Family> | |
| 50562 J.1 | |
| 50563 | |
| 50564 > <PC_uM> | |
| 50565 0.220000 | |
| 50566 | |
| 50567 > <TG_uM> | |
| 50568 0.240000 | |
| 50569 | |
| 50570 > <RL_uM> | |
| 50571 0.110000 | |
| 50572 | |
| 50573 > <set> | |
| 50574 0 | |
| 50575 | |
| 50576 $$$$ | |
| 50577 9-13b | |
| 50578 Cerius2 12180216033D 1 1.00000 | |
| 50579 Structure written by MMmdl. | |
| 50580 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 50581 -4.8208 -0.6191 0.4579 N 0 0 0 0 0 0 | |
| 50582 -4.7524 -1.9063 0.1548 C 0 0 0 0 0 0 | |
| 50583 -3.6371 -2.5283 -0.1929 N 0 0 0 0 0 0 | |
| 50584 -2.5166 -1.8283 -0.2410 C 0 0 0 0 0 0 | |
| 50585 -2.4337 -0.4626 0.0551 C 0 0 0 0 0 0 | |
| 50586 -3.6843 0.0936 0.4085 C 0 0 0 0 0 0 | |
| 50587 -1.4565 -2.5439 -0.6003 N 0 0 0 0 0 0 | |
| 50588 -0.2512 -1.9420 -0.6902 C 0 0 0 0 0 0 | |
| 50589 -0.0202 -0.5999 -0.4345 C 0 0 0 0 0 0 | |
| 50590 -1.1312 0.1708 -0.0385 C 0 0 0 0 0 0 | |
| 50591 1.3922 -0.0834 -0.5752 C 0 0 0 0 0 0 | |
| 50592 2.2506 -0.0585 1.0418 S 0 0 0 0 0 0 | |
| 50593 3.7364 0.8173 0.5869 C 0 0 0 0 0 0 | |
| 50594 4.5825 0.3539 -0.4258 C 0 0 0 0 0 0 | |
| 50595 5.7463 1.0561 -0.7494 C 0 0 0 0 0 0 | |
| 50596 6.0754 2.2203 -0.0576 C 0 0 0 0 0 0 | |
| 50597 5.2442 2.6809 0.9616 C 0 0 0 0 0 0 | |
| 50598 4.0805 1.9792 1.2858 C 0 0 0 0 0 0 | |
| 50599 -3.8621 1.4290 0.7394 N 0 0 0 0 0 0 | |
| 50600 -5.9006 -2.6347 0.2032 N 0 0 0 0 0 0 | |
| 50601 -0.9630 1.6363 0.2822 C 0 0 0 0 0 0 | |
| 50602 0.5616 -2.6041 -0.9878 H 0 0 0 0 0 0 | |
| 50603 1.3951 0.9110 -1.0336 H 0 0 0 0 0 0 | |
| 50604 1.9532 -0.7291 -1.2610 H 0 0 0 0 0 0 | |
| 50605 4.3560 -0.5612 -0.9693 H 0 0 0 0 0 0 | |
| 50606 6.3989 0.6904 -1.5404 H 0 0 0 0 0 0 | |
| 50607 6.9829 2.7663 -0.3098 H 0 0 0 0 0 0 | |
| 50608 5.5020 3.5872 1.5068 H 0 0 0 0 0 0 | |
| 50609 3.4453 2.3542 2.0870 H 0 0 0 0 0 0 | |
| 50610 -3.3991 1.7232 1.5958 H 0 0 0 0 0 0 | |
| 50611 -3.6685 2.0859 -0.0125 H 0 0 0 0 0 0 | |
| 50612 -5.8824 -3.6186 -0.0218 H 0 0 0 0 0 0 | |
| 50613 -6.7661 -2.1861 0.4651 H 0 0 0 0 0 0 | |
| 50614 -1.2751 1.8373 1.3111 H 0 0 0 0 0 0 | |
| 50615 -1.5378 2.2459 -0.4209 H 0 0 0 0 0 0 | |
| 50616 0.0689 1.9852 0.2152 H 0 0 0 0 0 0 | |
| 50617 1 2 2 0 0 0 | |
| 50618 1 6 1 0 0 0 | |
| 50619 2 3 1 0 0 0 | |
| 50620 2 20 1 0 0 0 | |
| 50621 3 4 2 0 0 0 | |
| 50622 4 5 1 0 0 0 | |
| 50623 4 7 1 0 0 0 | |
| 50624 5 6 2 0 0 0 | |
| 50625 5 10 1 0 0 0 | |
| 50626 6 19 1 0 0 0 | |
| 50627 7 8 2 0 0 0 | |
| 50628 8 9 1 0 0 0 | |
| 50629 8 22 1 0 0 0 | |
| 50630 9 10 2 0 0 0 | |
| 50631 9 11 1 0 0 0 | |
| 50632 10 21 1 0 0 0 | |
| 50633 11 12 1 0 0 0 | |
| 50634 11 23 1 0 0 0 | |
| 50635 11 24 1 0 0 0 | |
| 50636 12 13 1 0 0 0 | |
| 50637 13 14 2 0 0 0 | |
| 50638 13 18 1 0 0 0 | |
| 50639 14 15 1 0 0 0 | |
| 50640 14 25 1 0 0 0 | |
| 50641 15 16 2 0 0 0 | |
| 50642 15 26 1 0 0 0 | |
| 50643 16 17 1 0 0 0 | |
| 50644 16 27 1 0 0 0 | |
| 50645 17 18 2 0 0 0 | |
| 50646 17 28 1 0 0 0 | |
| 50647 18 29 1 0 0 0 | |
| 50648 19 30 1 0 0 0 | |
| 50649 19 31 1 0 0 0 | |
| 50650 20 32 1 0 0 0 | |
| 50651 20 33 1 0 0 0 | |
| 50652 21 34 1 0 0 0 | |
| 50653 21 35 1 0 0 0 | |
| 50654 21 36 1 0 0 0 | |
| 50655 M END | |
| 50656 > <Name> | |
| 50657 9-13b | |
| 50658 | |
| 50659 > <Family> | |
| 50660 J.1 | |
| 50661 | |
| 50662 > <PC_uM> | |
| 50663 0.440000 | |
| 50664 | |
| 50665 > <TG_uM> | |
| 50666 0.034000 | |
| 50667 | |
| 50668 > <RL_uM> | |
| 50669 0.430000 | |
| 50670 | |
| 50671 > <set> | |
| 50672 1 | |
| 50673 | |
| 50674 $$$$ | |
| 50675 9-13c | |
| 50676 Cerius2 12180216033D 1 1.00000 | |
| 50677 Structure written by MMmdl. | |
| 50678 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 50679 -5.1609 -0.8163 1.7901 N 0 0 0 0 0 0 | |
| 50680 -5.1240 -1.9328 1.0788 C 0 0 0 0 0 0 | |
| 50681 -4.0611 -2.3506 0.4094 N 0 0 0 0 0 0 | |
| 50682 -2.9635 -1.6148 0.4510 C 0 0 0 0 0 0 | |
| 50683 -2.8517 -0.4155 1.1646 C 0 0 0 0 0 0 | |
| 50684 -4.0476 -0.0674 1.8325 C 0 0 0 0 0 0 | |
| 50685 -1.9570 -2.1188 -0.2545 N 0 0 0 0 0 0 | |
| 50686 -0.7802 -1.4578 -0.2949 C 0 0 0 0 0 0 | |
| 50687 -0.5266 -0.2614 0.3560 C 0 0 0 0 0 0 | |
| 50688 -1.5783 0.2792 1.1223 C 0 0 0 0 0 0 | |
| 50689 0.8481 0.3466 0.2167 C 0 0 0 0 0 0 | |
| 50690 1.9255 -0.1246 1.6174 S 0 0 0 0 0 0 | |
| 50691 3.3529 0.8899 1.2090 C 0 0 0 0 0 0 | |
| 50692 3.4456 2.1249 1.8682 C 0 0 0 0 0 0 | |
| 50693 4.5143 2.9790 1.6192 C 0 0 0 0 0 0 | |
| 50694 5.5034 2.6048 0.7134 C 0 0 0 0 0 0 | |
| 50695 5.4427 1.3720 0.0464 C 0 0 0 0 0 0 | |
| 50696 4.3598 0.4867 0.2864 C 0 0 0 0 0 0 | |
| 50697 -4.1898 1.0794 2.6000 N 0 0 0 0 0 0 | |
| 50698 -6.2487 -2.6970 1.0333 N 0 0 0 0 0 0 | |
| 50699 6.4574 1.0158 -0.8574 C 0 0 0 0 0 0 | |
| 50700 6.4250 -0.2036 -1.5313 C 0 0 0 0 0 0 | |
| 50701 5.3761 -1.0849 -1.3096 C 0 0 0 0 0 0 | |
| 50702 4.3593 -0.7463 -0.4133 C 0 0 0 0 0 0 | |
| 50703 -1.3779 1.5662 1.8863 C 0 0 0 0 0 0 | |
| 50704 -0.0117 -1.9442 -0.8954 H 0 0 0 0 0 0 | |
| 50705 0.7811 1.4355 0.1254 H 0 0 0 0 0 0 | |
| 50706 1.3138 0.0017 -0.7142 H 0 0 0 0 0 0 | |
| 50707 2.6831 2.4349 2.5814 H 0 0 0 0 0 0 | |
| 50708 4.5786 3.9372 2.1317 H 0 0 0 0 0 0 | |
| 50709 6.3321 3.2900 0.5336 H 0 0 0 0 0 0 | |
| 50710 -3.6262 1.1015 3.4460 H 0 0 0 0 0 0 | |
| 50711 -4.0948 1.9525 2.0870 H 0 0 0 0 0 0 | |
| 50712 -6.2542 -3.5549 0.5012 H 0 0 0 0 0 0 | |
| 50713 -7.0741 -2.3985 1.5323 H 0 0 0 0 0 0 | |
| 50714 7.2915 1.6922 -1.0456 H 0 0 0 0 0 0 | |
| 50715 7.2206 -0.4636 -2.2275 H 0 0 0 0 0 0 | |
| 50716 5.3447 -2.0394 -1.8317 H 0 0 0 0 0 0 | |
| 50717 3.5588 -1.4701 -0.2674 H 0 0 0 0 0 0 | |
| 50718 -1.5638 1.4063 2.9521 H 0 0 0 0 0 0 | |
| 50719 -2.0358 2.3468 1.4926 H 0 0 0 0 0 0 | |
| 50720 -0.3621 1.9612 1.8241 H 0 0 0 0 0 0 | |
| 50721 1 2 2 0 0 0 | |
| 50722 1 6 1 0 0 0 | |
| 50723 2 3 1 0 0 0 | |
| 50724 2 20 1 0 0 0 | |
| 50725 3 4 2 0 0 0 | |
| 50726 4 5 1 0 0 0 | |
| 50727 4 7 1 0 0 0 | |
| 50728 5 6 2 0 0 0 | |
| 50729 5 10 1 0 0 0 | |
| 50730 6 19 1 0 0 0 | |
| 50731 7 8 2 0 0 0 | |
| 50732 8 9 1 0 0 0 | |
| 50733 8 26 1 0 0 0 | |
| 50734 9 10 2 0 0 0 | |
| 50735 9 11 1 0 0 0 | |
| 50736 10 25 1 0 0 0 | |
| 50737 11 12 1 0 0 0 | |
| 50738 11 27 1 0 0 0 | |
| 50739 11 28 1 0 0 0 | |
| 50740 12 13 1 0 0 0 | |
| 50741 13 14 2 0 0 0 | |
| 50742 13 18 1 0 0 0 | |
| 50743 14 15 1 0 0 0 | |
| 50744 14 29 1 0 0 0 | |
| 50745 15 16 2 0 0 0 | |
| 50746 15 30 1 0 0 0 | |
| 50747 16 17 1 0 0 0 | |
| 50748 16 31 1 0 0 0 | |
| 50749 17 18 2 0 0 0 | |
| 50750 17 21 1 0 0 0 | |
| 50751 18 24 1 0 0 0 | |
| 50752 19 32 1 0 0 0 | |
| 50753 19 33 1 0 0 0 | |
| 50754 20 34 1 0 0 0 | |
| 50755 20 35 1 0 0 0 | |
| 50756 21 22 2 0 0 0 | |
| 50757 21 36 1 0 0 0 | |
| 50758 22 23 1 0 0 0 | |
| 50759 22 37 1 0 0 0 | |
| 50760 23 24 2 0 0 0 | |
| 50761 23 38 1 0 0 0 | |
| 50762 24 39 1 0 0 0 | |
| 50763 25 40 1 0 0 0 | |
| 50764 25 41 1 0 0 0 | |
| 50765 25 42 1 0 0 0 | |
| 50766 M END | |
| 50767 > <Name> | |
| 50768 9-13c | |
| 50769 | |
| 50770 > <Family> | |
| 50771 J.1 | |
| 50772 | |
| 50773 > <PC_uM> | |
| 50774 0.290000 | |
| 50775 | |
| 50776 > <TG_uM> | |
| 50777 0.030000 | |
| 50778 | |
| 50779 > <RL_uM> | |
| 50780 0.550000 | |
| 50781 | |
| 50782 > <set> | |
| 50783 0 | |
| 50784 | |
| 50785 $$$$ | |
| 50786 9-13d | |
| 50787 Cerius2 12180216033D 1 1.00000 | |
| 50788 Structure written by MMmdl. | |
| 50789 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 50790 -4.8790 -1.1099 -0.1846 N 0 0 0 0 0 0 | |
| 50791 -4.8076 -2.3756 -0.5672 C 0 0 0 0 0 0 | |
| 50792 -3.6904 -2.9727 -0.9511 N 0 0 0 0 0 0 | |
| 50793 -2.5712 -2.2690 -0.9536 C 0 0 0 0 0 0 | |
| 50794 -2.4914 -0.9242 -0.5728 C 0 0 0 0 0 0 | |
| 50795 -3.7437 -0.3936 -0.1873 C 0 0 0 0 0 0 | |
| 50796 -1.5090 -2.9587 -1.3548 N 0 0 0 0 0 0 | |
| 50797 -0.3044 -2.3506 -1.4031 C 0 0 0 0 0 0 | |
| 50798 -0.0762 -1.0269 -1.0628 C 0 0 0 0 0 0 | |
| 50799 -1.1900 -0.2840 -0.6239 C 0 0 0 0 0 0 | |
| 50800 1.3364 -0.5015 -1.1637 C 0 0 0 0 0 0 | |
| 50801 2.1832 -0.5691 0.4584 S 0 0 0 0 0 0 | |
| 50802 3.6872 0.3004 0.0531 C 0 0 0 0 0 0 | |
| 50803 4.5428 -0.1497 -0.9560 C 0 0 0 0 0 0 | |
| 50804 5.7242 0.5391 -1.2358 C 0 0 0 0 0 0 | |
| 50805 6.0596 1.6797 -0.5065 C 0 0 0 0 0 0 | |
| 50806 5.2134 2.1450 0.5058 C 0 0 0 0 0 0 | |
| 50807 4.0356 1.4383 0.7905 C 0 0 0 0 0 0 | |
| 50808 -3.9249 0.9182 0.2257 N 0 0 0 0 0 0 | |
| 50809 -5.9544 -3.1077 -0.5658 N 0 0 0 0 0 0 | |
| 50810 5.5927 3.3482 1.3191 C 0 0 0 0 0 0 | |
| 50811 -1.0255 1.1591 -0.2125 C 0 0 0 0 0 0 | |
| 50812 0.5104 -2.9915 -1.7390 H 0 0 0 0 0 0 | |
| 50813 1.3415 0.5179 -1.5631 H 0 0 0 0 0 0 | |
| 50814 1.9030 -1.1057 -1.8819 H 0 0 0 0 0 0 | |
| 50815 4.3118 -1.0464 -1.5275 H 0 0 0 0 0 0 | |
| 50816 6.3889 0.1807 -2.0200 H 0 0 0 0 0 0 | |
| 50817 6.9895 2.2010 -0.7315 H 0 0 0 0 0 0 | |
| 50818 3.3853 1.7854 1.5930 H 0 0 0 0 0 0 | |
| 50819 -3.4617 1.1604 1.0979 H 0 0 0 0 0 0 | |
| 50820 -3.7350 1.6209 -0.4846 H 0 0 0 0 0 0 | |
| 50821 -5.9337 -4.0761 -0.8494 H 0 0 0 0 0 0 | |
| 50822 -6.8206 -2.6780 -0.2761 H 0 0 0 0 0 0 | |
| 50823 6.1858 3.0412 2.1861 H 0 0 0 0 0 0 | |
| 50824 4.7017 3.8800 1.6691 H 0 0 0 0 0 0 | |
| 50825 6.1782 4.0547 0.7214 H 0 0 0 0 0 0 | |
| 50826 -1.3362 1.2941 0.8275 H 0 0 0 0 0 0 | |
| 50827 -1.6034 1.8096 -0.8752 H 0 0 0 0 0 0 | |
| 50828 0.0052 1.5148 -0.2602 H 0 0 0 0 0 0 | |
| 50829 1 2 2 0 0 0 | |
| 50830 1 6 1 0 0 0 | |
| 50831 2 3 1 0 0 0 | |
| 50832 2 20 1 0 0 0 | |
| 50833 3 4 2 0 0 0 | |
| 50834 4 5 1 0 0 0 | |
| 50835 4 7 1 0 0 0 | |
| 50836 5 6 2 0 0 0 | |
| 50837 5 10 1 0 0 0 | |
| 50838 6 19 1 0 0 0 | |
| 50839 7 8 2 0 0 0 | |
| 50840 8 9 1 0 0 0 | |
| 50841 8 23 1 0 0 0 | |
| 50842 9 10 2 0 0 0 | |
| 50843 9 11 1 0 0 0 | |
| 50844 10 22 1 0 0 0 | |
| 50845 11 12 1 0 0 0 | |
| 50846 11 24 1 0 0 0 | |
| 50847 11 25 1 0 0 0 | |
| 50848 12 13 1 0 0 0 | |
| 50849 13 14 2 0 0 0 | |
| 50850 13 18 1 0 0 0 | |
| 50851 14 15 1 0 0 0 | |
| 50852 14 26 1 0 0 0 | |
| 50853 15 16 2 0 0 0 | |
| 50854 15 27 1 0 0 0 | |
| 50855 16 17 1 0 0 0 | |
| 50856 16 28 1 0 0 0 | |
| 50857 17 18 2 0 0 0 | |
| 50858 17 21 1 0 0 0 | |
| 50859 18 29 1 0 0 0 | |
| 50860 19 30 1 0 0 0 | |
| 50861 19 31 1 0 0 0 | |
| 50862 20 32 1 0 0 0 | |
| 50863 20 33 1 0 0 0 | |
| 50864 21 34 1 0 0 0 | |
| 50865 21 35 1 0 0 0 | |
| 50866 21 36 1 0 0 0 | |
| 50867 22 37 1 0 0 0 | |
| 50868 22 38 1 0 0 0 | |
| 50869 22 39 1 0 0 0 | |
| 50870 M END | |
| 50871 > <Name> | |
| 50872 9-13d | |
| 50873 | |
| 50874 > <Family> | |
| 50875 J.1 | |
| 50876 | |
| 50877 > <PC_uM> | |
| 50878 0.170000 | |
| 50879 | |
| 50880 > <TG_uM> | |
| 50881 0.065000 | |
| 50882 | |
| 50883 > <RL_uM> | |
| 50884 0.330000 | |
| 50885 | |
| 50886 > <set> | |
| 50887 0 | |
| 50888 | |
| 50889 $$$$ | |
| 50890 9-13e | |
| 50891 Cerius2 12180216033D 1 1.00000 | |
| 50892 Structure written by MMmdl. | |
| 50893 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 50894 -5.3021 -1.3207 0.4527 N 0 0 0 0 0 0 | |
| 50895 -5.2150 -2.5954 0.1047 C 0 0 0 0 0 0 | |
| 50896 -4.0909 -3.1884 -0.2646 N 0 0 0 0 0 0 | |
| 50897 -2.9808 -2.4708 -0.2885 C 0 0 0 0 0 0 | |
| 50898 -2.9180 -1.1149 0.0547 C 0 0 0 0 0 0 | |
| 50899 -4.1762 -0.5902 0.4283 C 0 0 0 0 0 0 | |
| 50900 -1.9104 -3.1577 -0.6723 N 0 0 0 0 0 0 | |
| 50901 -0.7139 -2.5353 -0.7404 C 0 0 0 0 0 0 | |
| 50902 -0.5027 -1.1996 -0.4385 C 0 0 0 0 0 0 | |
| 50903 -1.6251 -0.4594 -0.0172 C 0 0 0 0 0 0 | |
| 50904 0.9022 -0.6580 -0.5599 C 0 0 0 0 0 0 | |
| 50905 1.7593 -0.6766 1.0580 S 0 0 0 0 0 0 | |
| 50906 3.2307 0.2399 0.6384 C 0 0 0 0 0 0 | |
| 50907 4.0819 -0.1649 -0.3934 C 0 0 0 0 0 0 | |
| 50908 5.2353 0.5687 -0.6885 C 0 0 0 0 0 0 | |
| 50909 5.5637 1.7063 0.0569 C 0 0 0 0 0 0 | |
| 50910 4.7099 2.1109 1.0885 C 0 0 0 0 0 0 | |
| 50911 3.5570 1.3769 1.3831 C 0 0 0 0 0 0 | |
| 50912 -4.3738 0.7300 0.8057 N 0 0 0 0 0 0 | |
| 50913 -6.3525 -3.3416 0.1280 N 0 0 0 0 0 0 | |
| 50914 6.7840 2.5123 -0.2804 C 0 0 0 0 0 0 | |
| 50915 -1.4785 0.9963 0.3549 C 0 0 0 0 0 0 | |
| 50916 0.1087 -3.1750 -1.0596 H 0 0 0 0 0 0 | |
| 50917 0.8910 0.3514 -0.9838 H 0 0 0 0 0 0 | |
| 50918 1.4729 -1.2716 -1.2667 H 0 0 0 0 0 0 | |
| 50919 3.8677 -1.0575 -0.9778 H 0 0 0 0 0 0 | |
| 50920 5.8790 0.2396 -1.5036 H 0 0 0 0 0 0 | |
| 50921 4.9365 3.0010 1.6745 H 0 0 0 0 0 0 | |
| 50922 2.9151 1.7103 2.1970 H 0 0 0 0 0 0 | |
| 50923 -3.9113 1.0024 1.6695 H 0 0 0 0 0 0 | |
| 50924 -4.1951 1.4154 0.0759 H 0 0 0 0 0 0 | |
| 50925 -6.3202 -4.3169 -0.1302 H 0 0 0 0 0 0 | |
| 50926 -7.2238 -2.9154 0.4075 H 0 0 0 0 0 0 | |
| 50927 6.5301 3.2881 -1.0092 H 0 0 0 0 0 0 | |
| 50928 7.5694 1.8751 -0.7003 H 0 0 0 0 0 0 | |
| 50929 7.1966 2.9884 0.6154 H 0 0 0 0 0 0 | |
| 50930 -1.7866 1.1546 1.3924 H 0 0 0 0 0 0 | |
| 50931 -2.0679 1.6214 -0.3220 H 0 0 0 0 0 0 | |
| 50932 -0.4530 1.3646 0.2932 H 0 0 0 0 0 0 | |
| 50933 1 2 2 0 0 0 | |
| 50934 1 6 1 0 0 0 | |
| 50935 2 3 1 0 0 0 | |
| 50936 2 20 1 0 0 0 | |
| 50937 3 4 2 0 0 0 | |
| 50938 4 5 1 0 0 0 | |
| 50939 4 7 1 0 0 0 | |
| 50940 5 6 2 0 0 0 | |
| 50941 5 10 1 0 0 0 | |
| 50942 6 19 1 0 0 0 | |
| 50943 7 8 2 0 0 0 | |
| 50944 8 9 1 0 0 0 | |
| 50945 8 23 1 0 0 0 | |
| 50946 9 10 2 0 0 0 | |
| 50947 9 11 1 0 0 0 | |
| 50948 10 22 1 0 0 0 | |
| 50949 11 12 1 0 0 0 | |
| 50950 11 24 1 0 0 0 | |
| 50951 11 25 1 0 0 0 | |
| 50952 12 13 1 0 0 0 | |
| 50953 13 14 2 0 0 0 | |
| 50954 13 18 1 0 0 0 | |
| 50955 14 15 1 0 0 0 | |
| 50956 14 26 1 0 0 0 | |
| 50957 15 16 2 0 0 0 | |
| 50958 15 27 1 0 0 0 | |
| 50959 16 17 1 0 0 0 | |
| 50960 16 21 1 0 0 0 | |
| 50961 17 18 2 0 0 0 | |
| 50962 17 28 1 0 0 0 | |
| 50963 18 29 1 0 0 0 | |
| 50964 19 30 1 0 0 0 | |
| 50965 19 31 1 0 0 0 | |
| 50966 20 32 1 0 0 0 | |
| 50967 20 33 1 0 0 0 | |
| 50968 21 34 1 0 0 0 | |
| 50969 21 35 1 0 0 0 | |
| 50970 21 36 1 0 0 0 | |
| 50971 22 37 1 0 0 0 | |
| 50972 22 38 1 0 0 0 | |
| 50973 22 39 1 0 0 0 | |
| 50974 M END | |
| 50975 > <Name> | |
| 50976 9-13e | |
| 50977 | |
| 50978 > <Family> | |
| 50979 J.1 | |
| 50980 | |
| 50981 > <PC_uM> | |
| 50982 0.530000 | |
| 50983 | |
| 50984 > <TG_uM> | |
| 50985 0.057000 | |
| 50986 | |
| 50987 > <RL_uM> | |
| 50988 0.500000 | |
| 50989 | |
| 50990 > <set> | |
| 50991 0 | |
| 50992 | |
| 50993 $$$$ | |
| 50994 9-13f | |
| 50995 Cerius2 12180216033D 1 1.00000 | |
| 50996 Structure written by MMmdl. | |
| 50997 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 50998 -4.9104 -1.4861 -0.1244 N 0 0 0 0 0 0 | |
| 50999 -4.8247 -2.7576 -0.4831 C 0 0 0 0 0 0 | |
| 51000 -3.7015 -3.3479 -0.8595 N 0 0 0 0 0 0 | |
| 51001 -2.5914 -2.6305 -0.8806 C 0 0 0 0 0 0 | |
| 51002 -2.5279 -1.2766 -0.5311 C 0 0 0 0 0 0 | |
| 51003 -3.7846 -0.7551 -0.1475 C 0 0 0 0 0 0 | |
| 51004 -1.5216 -3.3164 -1.2678 N 0 0 0 0 0 0 | |
| 51005 -0.3243 -2.6951 -1.3308 C 0 0 0 0 0 0 | |
| 51006 -0.1124 -1.3606 -1.0245 C 0 0 0 0 0 0 | |
| 51007 -1.2355 -0.6202 -0.6053 C 0 0 0 0 0 0 | |
| 51008 1.2938 -0.8213 -1.1385 C 0 0 0 0 0 0 | |
| 51009 2.1314 -0.8105 0.4896 S 0 0 0 0 0 0 | |
| 51010 3.6373 0.0381 0.0435 C 0 0 0 0 0 0 | |
| 51011 4.5284 -0.5119 -0.8822 C 0 0 0 0 0 0 | |
| 51012 5.7064 0.1608 -1.2033 C 0 0 0 0 0 0 | |
| 51013 5.9985 1.3813 -0.5946 C 0 0 0 0 0 0 | |
| 51014 5.1215 1.9372 0.3403 C 0 0 0 0 0 0 | |
| 51015 3.9425 1.2597 0.6606 C 0 0 0 0 0 0 | |
| 51016 -3.9804 0.5611 0.2445 N 0 0 0 0 0 0 | |
| 51017 -5.9620 -3.5041 -0.4627 N 0 0 0 0 0 0 | |
| 51018 5.5292 3.1336 0.8644 O 0 0 0 0 0 0 | |
| 51019 4.6594 3.7506 1.8123 C 0 0 0 0 0 0 | |
| 51020 -1.0904 0.8368 -0.2371 C 0 0 0 0 0 0 | |
| 51021 0.4981 -3.3348 -1.6497 H 0 0 0 0 0 0 | |
| 51022 1.2880 0.1808 -1.5797 H 0 0 0 0 0 0 | |
| 51023 1.8745 -1.4463 -1.8271 H 0 0 0 0 0 0 | |
| 51024 4.3225 -1.4692 -1.3571 H 0 0 0 0 0 0 | |
| 51025 6.3994 -0.2672 -1.9254 H 0 0 0 0 0 0 | |
| 51026 6.9212 1.8991 -0.8521 H 0 0 0 0 0 0 | |
| 51027 3.2427 1.6651 1.3864 H 0 0 0 0 0 0 | |
| 51028 -3.5113 0.8250 1.1076 H 0 0 0 0 0 0 | |
| 51029 -3.8084 1.2544 -0.4794 H 0 0 0 0 0 0 | |
| 51030 -5.9309 -4.4761 -0.7332 H 0 0 0 0 0 0 | |
| 51031 -6.8325 -3.0810 -0.1760 H 0 0 0 0 0 0 | |
| 51032 5.1222 4.6919 2.1243 H 0 0 0 0 0 0 | |
| 51033 4.5414 3.1248 2.7030 H 0 0 0 0 0 0 | |
| 51034 3.6906 3.9882 1.3607 H 0 0 0 0 0 0 | |
| 51035 -1.3797 0.9941 0.8058 H 0 0 0 0 0 0 | |
| 51036 -1.6963 1.4578 -0.9030 H 0 0 0 0 0 0 | |
| 51037 -0.0690 1.2118 -0.3226 H 0 0 0 0 0 0 | |
| 51038 1 2 2 0 0 0 | |
| 51039 1 6 1 0 0 0 | |
| 51040 2 3 1 0 0 0 | |
| 51041 2 20 1 0 0 0 | |
| 51042 3 4 2 0 0 0 | |
| 51043 4 5 1 0 0 0 | |
| 51044 4 7 1 0 0 0 | |
| 51045 5 6 2 0 0 0 | |
| 51046 5 10 1 0 0 0 | |
| 51047 6 19 1 0 0 0 | |
| 51048 7 8 2 0 0 0 | |
| 51049 8 9 1 0 0 0 | |
| 51050 8 24 1 0 0 0 | |
| 51051 9 10 2 0 0 0 | |
| 51052 9 11 1 0 0 0 | |
| 51053 10 23 1 0 0 0 | |
| 51054 11 12 1 0 0 0 | |
| 51055 11 25 1 0 0 0 | |
| 51056 11 26 1 0 0 0 | |
| 51057 12 13 1 0 0 0 | |
| 51058 13 14 2 0 0 0 | |
| 51059 13 18 1 0 0 0 | |
| 51060 14 15 1 0 0 0 | |
| 51061 14 27 1 0 0 0 | |
| 51062 15 16 2 0 0 0 | |
| 51063 15 28 1 0 0 0 | |
| 51064 16 17 1 0 0 0 | |
| 51065 16 29 1 0 0 0 | |
| 51066 17 18 2 0 0 0 | |
| 51067 17 21 1 0 0 0 | |
| 51068 18 30 1 0 0 0 | |
| 51069 19 31 1 0 0 0 | |
| 51070 19 32 1 0 0 0 | |
| 51071 20 33 1 0 0 0 | |
| 51072 20 34 1 0 0 0 | |
| 51073 21 22 1 0 0 0 | |
| 51074 22 35 1 0 0 0 | |
| 51075 22 36 1 0 0 0 | |
| 51076 22 37 1 0 0 0 | |
| 51077 23 38 1 0 0 0 | |
| 51078 23 39 1 0 0 0 | |
| 51079 23 40 1 0 0 0 | |
| 51080 M END | |
| 51081 > <Name> | |
| 51082 9-13f | |
| 51083 | |
| 51084 > <Family> | |
| 51085 J.1 | |
| 51086 | |
| 51087 > <PC_uM> | |
| 51088 0.340000 | |
| 51089 | |
| 51090 > <TG_uM> | |
| 51091 0.110000 | |
| 51092 | |
| 51093 > <RL_uM> | |
| 51094 0.600000 | |
| 51095 | |
| 51096 > <set> | |
| 51097 0 | |
| 51098 | |
| 51099 $$$$ | |
| 51100 9-13g | |
| 51101 Cerius2 12180216033D 1 1.00000 | |
| 51102 Structure written by MMmdl. | |
| 51103 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 51104 -5.5333 -1.7269 0.3802 N 0 0 0 0 0 0 | |
| 51105 -5.3549 -3.0141 0.1254 C 0 0 0 0 0 0 | |
| 51106 -4.1696 -3.5821 -0.0308 N 0 0 0 0 0 0 | |
| 51107 -3.0915 -2.8240 0.0725 C 0 0 0 0 0 0 | |
| 51108 -3.1236 -1.4497 0.3378 C 0 0 0 0 0 0 | |
| 51109 -4.4398 -0.9557 0.4859 C 0 0 0 0 0 0 | |
| 51110 -1.9540 -3.4885 -0.0997 N 0 0 0 0 0 0 | |
| 51111 -0.7805 -2.8258 -0.0143 C 0 0 0 0 0 0 | |
| 51112 -0.6585 -1.4711 0.2499 C 0 0 0 0 0 0 | |
| 51113 -1.8557 -0.7485 0.4227 C 0 0 0 0 0 0 | |
| 51114 0.7310 -0.8813 0.3085 C 0 0 0 0 0 0 | |
| 51115 1.1944 -0.1168 -1.2891 S 0 0 0 0 0 0 | |
| 51116 2.7270 0.6638 -0.8206 C 0 0 0 0 0 0 | |
| 51117 2.8733 2.0422 -1.0008 C 0 0 0 0 0 0 | |
| 51118 4.0693 2.6857 -0.6565 C 0 0 0 0 0 0 | |
| 51119 5.1351 1.9528 -0.1359 C 0 0 0 0 0 0 | |
| 51120 4.9936 0.5734 0.0325 C 0 0 0 0 0 0 | |
| 51121 3.7999 -0.0700 -0.3109 C 0 0 0 0 0 0 | |
| 51122 -4.7330 0.3733 0.7544 N 0 0 0 0 0 0 | |
| 51123 -6.4593 -3.8017 0.0185 N 0 0 0 0 0 0 | |
| 51124 6.3502 2.4559 0.2381 O 0 0 0 0 0 0 | |
| 51125 6.5409 3.8605 0.0739 C 0 0 0 0 0 0 | |
| 51126 -1.8140 0.7361 0.6933 C 0 0 0 0 0 0 | |
| 51127 0.1002 -3.4479 -0.1722 H 0 0 0 0 0 0 | |
| 51128 1.4558 -1.6695 0.5436 H 0 0 0 0 0 0 | |
| 51129 0.8065 -0.1548 1.1242 H 0 0 0 0 0 0 | |
| 51130 2.0568 2.6369 -1.4082 H 0 0 0 0 0 0 | |
| 51131 4.1290 3.7597 -0.8111 H 0 0 0 0 0 0 | |
| 51132 5.8192 -0.0144 0.4308 H 0 0 0 0 0 0 | |
| 51133 3.7310 -1.1482 -0.1818 H 0 0 0 0 0 0 | |
| 51134 -4.4004 0.7121 1.6538 H 0 0 0 0 0 0 | |
| 51135 -4.4823 1.0248 0.0148 H 0 0 0 0 0 0 | |
| 51136 -6.3581 -4.7875 -0.1731 H 0 0 0 0 0 0 | |
| 51137 -7.3758 -3.3948 0.1353 H 0 0 0 0 0 0 | |
| 51138 7.5532 4.1004 0.4129 H 0 0 0 0 0 0 | |
| 51139 5.8379 4.4276 0.6929 H 0 0 0 0 0 0 | |
| 51140 6.4646 4.1471 -0.9802 H 0 0 0 0 0 0 | |
| 51141 -0.8053 1.1524 0.7048 H 0 0 0 0 0 0 | |
| 51142 -2.2439 0.9539 1.6752 H 0 0 0 0 0 0 | |
| 51143 -2.3492 1.2792 -0.0910 H 0 0 0 0 0 0 | |
| 51144 1 2 2 0 0 0 | |
| 51145 1 6 1 0 0 0 | |
| 51146 2 3 1 0 0 0 | |
| 51147 2 20 1 0 0 0 | |
| 51148 3 4 2 0 0 0 | |
| 51149 4 5 1 0 0 0 | |
| 51150 4 7 1 0 0 0 | |
| 51151 5 6 2 0 0 0 | |
| 51152 5 10 1 0 0 0 | |
| 51153 6 19 1 0 0 0 | |
| 51154 7 8 2 0 0 0 | |
| 51155 8 9 1 0 0 0 | |
| 51156 8 24 1 0 0 0 | |
| 51157 9 10 2 0 0 0 | |
| 51158 9 11 1 0 0 0 | |
| 51159 10 23 1 0 0 0 | |
| 51160 11 12 1 0 0 0 | |
| 51161 11 25 1 0 0 0 | |
| 51162 11 26 1 0 0 0 | |
| 51163 12 13 1 0 0 0 | |
| 51164 13 14 2 0 0 0 | |
| 51165 13 18 1 0 0 0 | |
| 51166 14 15 1 0 0 0 | |
| 51167 14 27 1 0 0 0 | |
| 51168 15 16 2 0 0 0 | |
| 51169 15 28 1 0 0 0 | |
| 51170 16 17 1 0 0 0 | |
| 51171 16 21 1 0 0 0 | |
| 51172 17 18 2 0 0 0 | |
| 51173 17 29 1 0 0 0 | |
| 51174 18 30 1 0 0 0 | |
| 51175 19 31 1 0 0 0 | |
| 51176 19 32 1 0 0 0 | |
| 51177 20 33 1 0 0 0 | |
| 51178 20 34 1 0 0 0 | |
| 51179 21 22 1 0 0 0 | |
| 51180 22 35 1 0 0 0 | |
| 51181 22 36 1 0 0 0 | |
| 51182 22 37 1 0 0 0 | |
| 51183 23 38 1 0 0 0 | |
| 51184 23 39 1 0 0 0 | |
| 51185 23 40 1 0 0 0 | |
| 51186 M END | |
| 51187 > <Name> | |
| 51188 9-13g | |
| 51189 | |
| 51190 > <Family> | |
| 51191 J.1 | |
| 51192 | |
| 51193 > <PC_uM> | |
| 51194 0.560000 | |
| 51195 | |
| 51196 > <TG_uM> | |
| 51197 0.063000 | |
| 51198 | |
| 51199 > <RL_uM> | |
| 51200 0.520000 | |
| 51201 | |
| 51202 > <set> | |
| 51203 0 | |
| 51204 | |
| 51205 $$$$ | |
| 51206 9-13h | |
| 51207 Cerius2 12180216033D 1 1.00000 | |
| 51208 Structure written by MMmdl. | |
| 51209 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 51210 -5.7541 -1.5763 -0.0311 N 0 0 0 0 0 0 | |
| 51211 -5.6333 -2.8386 -0.4123 C 0 0 0 0 0 0 | |
| 51212 -4.4965 -3.3880 -0.8094 N 0 0 0 0 0 0 | |
| 51213 -3.4087 -2.6368 -0.8279 C 0 0 0 0 0 0 | |
| 51214 -3.3822 -1.2887 -0.4514 C 0 0 0 0 0 0 | |
| 51215 -4.6509 -0.8117 -0.0499 C 0 0 0 0 0 0 | |
| 51216 -2.3229 -3.2813 -1.2408 N 0 0 0 0 0 0 | |
| 51217 -1.1461 -2.6221 -1.3051 C 0 0 0 0 0 0 | |
| 51218 -0.9710 -1.2888 -0.9714 C 0 0 0 0 0 0 | |
| 51219 -2.1104 -0.5928 -0.5215 C 0 0 0 0 0 0 | |
| 51220 0.4163 -0.7037 -1.0905 C 0 0 0 0 0 0 | |
| 51221 1.2819 -0.7230 0.5227 S 0 0 0 0 0 0 | |
| 51222 2.7529 0.1877 0.0862 C 0 0 0 0 0 0 | |
| 51223 3.6326 -0.2820 -0.8897 C 0 0 0 0 0 0 | |
| 51224 4.7897 0.4365 -1.2051 C 0 0 0 0 0 0 | |
| 51225 5.0822 1.6307 -0.5407 C 0 0 0 0 0 0 | |
| 51226 4.2024 2.1054 0.4536 C 0 0 0 0 0 0 | |
| 51227 3.0467 1.3769 0.7631 C 0 0 0 0 0 0 | |
| 51228 -4.8828 0.4919 0.3638 N 0 0 0 0 0 0 | |
| 51229 -6.7476 -3.6192 -0.3946 N 0 0 0 0 0 0 | |
| 51230 6.1922 2.4030 -0.7815 O 0 0 0 0 0 0 | |
| 51231 7.1056 1.9430 -1.7754 C 0 0 0 0 0 0 | |
| 51232 4.5650 3.2839 1.0612 O 0 0 0 0 0 0 | |
| 51233 3.6915 3.8019 2.0622 C 0 0 0 0 0 0 | |
| 51234 -2.0036 0.8578 -0.1173 C 0 0 0 0 0 0 | |
| 51235 -0.3084 -3.2289 -1.6487 H 0 0 0 0 0 0 | |
| 51236 0.3731 0.3126 -1.4958 H 0 0 0 0 0 0 | |
| 51237 1.0018 -1.2867 -1.8110 H 0 0 0 0 0 0 | |
| 51238 3.4394 -1.2170 -1.4129 H 0 0 0 0 0 0 | |
| 51239 5.4409 0.0285 -1.9733 H 0 0 0 0 0 0 | |
| 51240 2.3563 1.7191 1.5291 H 0 0 0 0 0 0 | |
| 51241 -4.4170 0.7563 1.2283 H 0 0 0 0 0 0 | |
| 51242 -4.7347 1.2007 -0.3505 H 0 0 0 0 0 0 | |
| 51243 -6.6895 -4.5862 -0.6784 H 0 0 0 0 0 0 | |
| 51244 -7.6280 -3.2261 -0.0955 H 0 0 0 0 0 0 | |
| 51245 7.9237 2.6672 -1.8351 H 0 0 0 0 0 0 | |
| 51246 6.6270 1.8986 -2.7591 H 0 0 0 0 0 0 | |
| 51247 7.5364 0.9758 -1.4965 H 0 0 0 0 0 0 | |
| 51248 4.1241 4.7379 2.4285 H 0 0 0 0 0 0 | |
| 51249 3.6156 3.1152 2.9114 H 0 0 0 0 0 0 | |
| 51250 2.7059 4.0316 1.6444 H 0 0 0 0 0 0 | |
| 51251 -2.3001 0.9822 0.9282 H 0 0 0 0 0 0 | |
| 51252 -2.6231 1.4792 -0.7703 H 0 0 0 0 0 0 | |
| 51253 -0.9916 1.2603 -0.1869 H 0 0 0 0 0 0 | |
| 51254 1 2 2 0 0 0 | |
| 51255 1 6 1 0 0 0 | |
| 51256 2 3 1 0 0 0 | |
| 51257 2 20 1 0 0 0 | |
| 51258 3 4 2 0 0 0 | |
| 51259 4 5 1 0 0 0 | |
| 51260 4 7 1 0 0 0 | |
| 51261 5 6 2 0 0 0 | |
| 51262 5 10 1 0 0 0 | |
| 51263 6 19 1 0 0 0 | |
| 51264 7 8 2 0 0 0 | |
| 51265 8 9 1 0 0 0 | |
| 51266 8 26 1 0 0 0 | |
| 51267 9 10 2 0 0 0 | |
| 51268 9 11 1 0 0 0 | |
| 51269 10 25 1 0 0 0 | |
| 51270 11 12 1 0 0 0 | |
| 51271 11 27 1 0 0 0 | |
| 51272 11 28 1 0 0 0 | |
| 51273 12 13 1 0 0 0 | |
| 51274 13 14 2 0 0 0 | |
| 51275 13 18 1 0 0 0 | |
| 51276 14 15 1 0 0 0 | |
| 51277 14 29 1 0 0 0 | |
| 51278 15 16 2 0 0 0 | |
| 51279 15 30 1 0 0 0 | |
| 51280 16 17 1 0 0 0 | |
| 51281 16 21 1 0 0 0 | |
| 51282 17 18 2 0 0 0 | |
| 51283 17 23 1 0 0 0 | |
| 51284 18 31 1 0 0 0 | |
| 51285 19 32 1 0 0 0 | |
| 51286 19 33 1 0 0 0 | |
| 51287 20 34 1 0 0 0 | |
| 51288 20 35 1 0 0 0 | |
| 51289 21 22 1 0 0 0 | |
| 51290 22 36 1 0 0 0 | |
| 51291 22 37 1 0 0 0 | |
| 51292 22 38 1 0 0 0 | |
| 51293 23 24 1 0 0 0 | |
| 51294 24 39 1 0 0 0 | |
| 51295 24 40 1 0 0 0 | |
| 51296 24 41 1 0 0 0 | |
| 51297 25 42 1 0 0 0 | |
| 51298 25 43 1 0 0 0 | |
| 51299 25 44 1 0 0 0 | |
| 51300 M END | |
| 51301 > <Name> | |
| 51302 9-13h | |
| 51303 | |
| 51304 > <Family> | |
| 51305 J.1 | |
| 51306 | |
| 51307 > <PC_uM> | |
| 51308 0.150000 | |
| 51309 | |
| 51310 > <TG_uM> | |
| 51311 0.030000 | |
| 51312 | |
| 51313 > <RL_uM> | |
| 51314 0.180000 | |
| 51315 | |
| 51316 > <set> | |
| 51317 0 | |
| 51318 | |
| 51319 $$$$ | |
| 51320 9-13i | |
| 51321 Cerius2 12180216033D 1 1.00000 | |
| 51322 Structure written by MMmdl. | |
| 51323 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 51324 -4.8238 -0.7859 0.2585 N 0 0 0 0 0 0 | |
| 51325 -4.7513 -2.0639 -0.0805 C 0 0 0 0 0 0 | |
| 51326 -3.6343 -2.6715 -0.4480 N 0 0 0 0 0 0 | |
| 51327 -2.5166 -1.9661 -0.4792 C 0 0 0 0 0 0 | |
| 51328 -2.4386 -0.6087 -0.1453 C 0 0 0 0 0 0 | |
| 51329 -3.6904 -0.0676 0.2261 C 0 0 0 0 0 0 | |
| 51330 -1.4544 -2.6669 -0.8610 N 0 0 0 0 0 0 | |
| 51331 -0.2516 -2.0577 -0.9359 C 0 0 0 0 0 0 | |
| 51332 -0.0253 -0.7227 -0.6420 C 0 0 0 0 0 0 | |
| 51333 -1.1390 0.0324 -0.2237 C 0 0 0 0 0 0 | |
| 51334 1.3844 -0.1965 -0.7705 C 0 0 0 0 0 0 | |
| 51335 2.2408 -0.1950 0.8478 S 0 0 0 0 0 0 | |
| 51336 3.7338 0.6707 0.3957 C 0 0 0 0 0 0 | |
| 51337 4.6000 0.1674 -0.5814 C 0 0 0 0 0 0 | |
| 51338 5.7695 0.8565 -0.9111 C 0 0 0 0 0 0 | |
| 51339 6.0835 2.0487 -0.2600 C 0 0 0 0 0 0 | |
| 51340 5.2284 2.5434 0.7226 C 0 0 0 0 0 0 | |
| 51341 4.0590 1.8595 1.0564 C 0 0 0 0 0 0 | |
| 51342 -3.8732 1.2576 0.5934 N 0 0 0 0 0 0 | |
| 51343 -5.8969 -2.7974 -0.0503 N 0 0 0 0 0 0 | |
| 51344 5.6197 4.0121 1.5326 Cl 0 0 0 0 0 0 | |
| 51345 -0.9763 1.4897 0.1355 C 0 0 0 0 0 0 | |
| 51346 0.5632 -2.7075 -1.2539 H 0 0 0 0 0 0 | |
| 51347 1.3818 0.8063 -1.2102 H 0 0 0 0 0 0 | |
| 51348 1.9510 -0.8255 -1.4672 H 0 0 0 0 0 0 | |
| 51349 4.3825 -0.7693 -1.0916 H 0 0 0 0 0 0 | |
| 51350 6.4379 0.4604 -1.6734 H 0 0 0 0 0 0 | |
| 51351 6.9962 2.5796 -0.5208 H 0 0 0 0 0 0 | |
| 51352 3.4033 2.2573 1.8274 H 0 0 0 0 0 0 | |
| 51353 -3.4096 1.5303 1.4565 H 0 0 0 0 0 0 | |
| 51354 -3.6845 1.9356 -0.1407 H 0 0 0 0 0 0 | |
| 51355 -5.8766 -3.7737 -0.3057 H 0 0 0 0 0 0 | |
| 51356 -6.7634 -2.3589 0.2253 H 0 0 0 0 0 0 | |
| 51357 -1.2877 1.6623 1.1697 H 0 0 0 0 0 0 | |
| 51358 -1.5545 2.1151 -0.5510 H 0 0 0 0 0 0 | |
| 51359 0.0539 1.8445 0.0761 H 0 0 0 0 0 0 | |
| 51360 1 2 2 0 0 0 | |
| 51361 1 6 1 0 0 0 | |
| 51362 2 3 1 0 0 0 | |
| 51363 2 20 1 0 0 0 | |
| 51364 3 4 2 0 0 0 | |
| 51365 4 5 1 0 0 0 | |
| 51366 4 7 1 0 0 0 | |
| 51367 5 6 2 0 0 0 | |
| 51368 5 10 1 0 0 0 | |
| 51369 6 19 1 0 0 0 | |
| 51370 7 8 2 0 0 0 | |
| 51371 8 9 1 0 0 0 | |
| 51372 8 23 1 0 0 0 | |
| 51373 9 10 2 0 0 0 | |
| 51374 9 11 1 0 0 0 | |
| 51375 10 22 1 0 0 0 | |
| 51376 11 12 1 0 0 0 | |
| 51377 11 24 1 0 0 0 | |
| 51378 11 25 1 0 0 0 | |
| 51379 12 13 1 0 0 0 | |
| 51380 13 14 2 0 0 0 | |
| 51381 13 18 1 0 0 0 | |
| 51382 14 15 1 0 0 0 | |
| 51383 14 26 1 0 0 0 | |
| 51384 15 16 2 0 0 0 | |
| 51385 15 27 1 0 0 0 | |
| 51386 16 17 1 0 0 0 | |
| 51387 16 28 1 0 0 0 | |
| 51388 17 18 2 0 0 0 | |
| 51389 17 21 1 0 0 0 | |
| 51390 18 29 1 0 0 0 | |
| 51391 19 30 1 0 0 0 | |
| 51392 19 31 1 0 0 0 | |
| 51393 20 32 1 0 0 0 | |
| 51394 20 33 1 0 0 0 | |
| 51395 22 34 1 0 0 0 | |
| 51396 22 35 1 0 0 0 | |
| 51397 22 36 1 0 0 0 | |
| 51398 M END | |
| 51399 > <Name> | |
| 51400 9-13i | |
| 51401 | |
| 51402 > <Family> | |
| 51403 J.1 | |
| 51404 | |
| 51405 > <PC_uM> | |
| 51406 0.068000 | |
| 51407 | |
| 51408 > <TG_uM> | |
| 51409 0.090000 | |
| 51410 | |
| 51411 > <RL_uM> | |
| 51412 0.190000 | |
| 51413 | |
| 51414 > <set> | |
| 51415 0 | |
| 51416 | |
| 51417 $$$$ | |
| 51418 9-13j | |
| 51419 Cerius2 12180216033D 1 1.00000 | |
| 51420 Structure written by MMmdl. | |
| 51421 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 51422 -5.0416 -0.9023 0.4691 N 0 0 0 0 0 0 | |
| 51423 -4.9462 -2.1768 0.1234 C 0 0 0 0 0 0 | |
| 51424 -3.8202 -2.7611 -0.2538 N 0 0 0 0 0 0 | |
| 51425 -2.7164 -2.0345 -0.2862 C 0 0 0 0 0 0 | |
| 51426 -2.6621 -0.6778 0.0551 C 0 0 0 0 0 0 | |
| 51427 -3.9221 -0.1623 0.4350 C 0 0 0 0 0 0 | |
| 51428 -1.6433 -2.7135 -0.6757 N 0 0 0 0 0 0 | |
| 51429 -0.4520 -2.0825 -0.7491 C 0 0 0 0 0 0 | |
| 51430 -0.2487 -0.7453 -0.4480 C 0 0 0 0 0 0 | |
| 51431 -1.3749 -0.0124 -0.0240 C 0 0 0 0 0 0 | |
| 51432 1.1530 -0.1964 -0.5709 C 0 0 0 0 0 0 | |
| 51433 2.0090 -0.2054 1.0474 S 0 0 0 0 0 0 | |
| 51434 3.5217 0.6196 0.5906 C 0 0 0 0 0 0 | |
| 51435 4.3999 0.0657 -0.3474 C 0 0 0 0 0 0 | |
| 51436 5.5913 0.7220 -0.6729 C 0 0 0 0 0 0 | |
| 51437 5.9089 1.9301 -0.0558 C 0 0 0 0 0 0 | |
| 51438 5.0457 2.4857 0.8858 C 0 0 0 0 0 0 | |
| 51439 3.8556 1.8280 1.2115 C 0 0 0 0 0 0 | |
| 51440 -4.1280 1.1568 0.8117 N 0 0 0 0 0 0 | |
| 51441 -6.0762 -2.9339 0.1598 N 0 0 0 0 0 0 | |
| 51442 7.3774 2.7351 -0.4526 Cl 0 0 0 0 0 0 | |
| 51443 -1.2384 1.4455 0.3430 C 0 0 0 0 0 0 | |
| 51444 0.3740 -2.7160 -1.0717 H 0 0 0 0 0 0 | |
| 51445 1.1379 0.8122 -0.9966 H 0 0 0 0 0 0 | |
| 51446 1.7264 -0.8087 -1.2766 H 0 0 0 0 0 0 | |
| 51447 4.1767 -0.8845 -0.8287 H 0 0 0 0 0 0 | |
| 51448 6.2645 0.2796 -1.4036 H 0 0 0 0 0 0 | |
| 51449 5.2895 3.4265 1.3740 H 0 0 0 0 0 0 | |
| 51450 3.1942 2.2728 1.9532 H 0 0 0 0 0 0 | |
| 51451 -3.6649 1.4330 1.6742 H 0 0 0 0 0 0 | |
| 51452 -3.9574 1.8430 0.0807 H 0 0 0 0 0 0 | |
| 51453 -6.0353 -3.9105 -0.0924 H 0 0 0 0 0 0 | |
| 51454 -6.9483 -2.5164 0.4496 H 0 0 0 0 0 0 | |
| 51455 -1.5430 1.6051 1.3814 H 0 0 0 0 0 0 | |
| 51456 -1.8365 2.0631 -0.3332 H 0 0 0 0 0 0 | |
| 51457 -0.2159 1.8212 0.2742 H 0 0 0 0 0 0 | |
| 51458 1 2 2 0 0 0 | |
| 51459 1 6 1 0 0 0 | |
| 51460 2 3 1 0 0 0 | |
| 51461 2 20 1 0 0 0 | |
| 51462 3 4 2 0 0 0 | |
| 51463 4 5 1 0 0 0 | |
| 51464 4 7 1 0 0 0 | |
| 51465 5 6 2 0 0 0 | |
| 51466 5 10 1 0 0 0 | |
| 51467 6 19 1 0 0 0 | |
| 51468 7 8 2 0 0 0 | |
| 51469 8 9 1 0 0 0 | |
| 51470 8 23 1 0 0 0 | |
| 51471 9 10 2 0 0 0 | |
| 51472 9 11 1 0 0 0 | |
| 51473 10 22 1 0 0 0 | |
| 51474 11 12 1 0 0 0 | |
| 51475 11 24 1 0 0 0 | |
| 51476 11 25 1 0 0 0 | |
| 51477 12 13 1 0 0 0 | |
| 51478 13 14 2 0 0 0 | |
| 51479 13 18 1 0 0 0 | |
| 51480 14 15 1 0 0 0 | |
| 51481 14 26 1 0 0 0 | |
| 51482 15 16 2 0 0 0 | |
| 51483 15 27 1 0 0 0 | |
| 51484 16 17 1 0 0 0 | |
| 51485 16 21 1 0 0 0 | |
| 51486 17 18 2 0 0 0 | |
| 51487 17 28 1 0 0 0 | |
| 51488 18 29 1 0 0 0 | |
| 51489 19 30 1 0 0 0 | |
| 51490 19 31 1 0 0 0 | |
| 51491 20 32 1 0 0 0 | |
| 51492 20 33 1 0 0 0 | |
| 51493 22 34 1 0 0 0 | |
| 51494 22 35 1 0 0 0 | |
| 51495 22 36 1 0 0 0 | |
| 51496 M END | |
| 51497 > <Name> | |
| 51498 9-13j | |
| 51499 | |
| 51500 > <Family> | |
| 51501 J.1 | |
| 51502 | |
| 51503 > <PC_uM> | |
| 51504 0.360000 | |
| 51505 | |
| 51506 > <TG_uM> | |
| 51507 0.090000 | |
| 51508 | |
| 51509 > <RL_uM> | |
| 51510 0.370000 | |
| 51511 | |
| 51512 > <set> | |
| 51513 0 | |
| 51514 | |
| 51515 $$$$ | |
| 51516 9-13k | |
| 51517 Cerius2 12180216033D 1 1.00000 | |
| 51518 Structure written by MMmdl. | |
| 51519 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 51520 -5.2472 -0.5436 -0.1384 N 0 0 0 0 0 0 | |
| 51521 -4.9470 -1.8322 -0.0875 C 0 0 0 0 0 0 | |
| 51522 -3.7213 -2.3017 0.0821 N 0 0 0 0 0 0 | |
| 51523 -2.7310 -1.4367 0.2204 C 0 0 0 0 0 0 | |
| 51524 -2.8978 -0.0471 0.2113 C 0 0 0 0 0 0 | |
| 51525 -4.2419 0.3357 -0.0037 C 0 0 0 0 0 0 | |
| 51526 -1.5421 -2.0075 0.3740 N 0 0 0 0 0 0 | |
| 51527 -0.4442 -1.2275 0.4870 C 0 0 0 0 0 0 | |
| 51528 -0.4508 0.1593 0.4710 C 0 0 0 0 0 0 | |
| 51529 -1.7163 0.7761 0.4023 C 0 0 0 0 0 0 | |
| 51530 0.8693 0.8922 0.6005 C 0 0 0 0 0 0 | |
| 51531 1.8773 0.3170 -0.2824 N 0 0 0 0 0 0 | |
| 51532 3.2197 0.6429 -0.2423 C 0 0 0 0 0 0 | |
| 51533 4.0846 0.0502 -1.1747 C 0 0 0 0 0 0 | |
| 51534 5.4605 0.3071 -1.1637 C 0 0 0 0 0 0 | |
| 51535 5.9938 1.1583 -0.2034 C 0 0 0 0 0 0 | |
| 51536 5.1618 1.7466 0.7428 C 0 0 0 0 0 0 | |
| 51537 3.7857 1.4831 0.7242 C 0 0 0 0 0 0 | |
| 51538 -4.6576 1.6561 -0.0893 N 0 0 0 0 0 0 | |
| 51539 -5.9614 -2.7289 -0.2221 N 0 0 0 0 0 0 | |
| 51540 7.6839 1.4793 -0.1812 Cl 0 0 0 0 0 0 | |
| 51541 -1.8342 2.2767 0.5157 C 0 0 0 0 0 0 | |
| 51542 0.4900 -1.7791 0.5933 H 0 0 0 0 0 0 | |
| 51543 1.1781 0.8261 1.6505 H 0 0 0 0 0 0 | |
| 51544 0.7753 1.9461 0.3302 H 0 0 0 0 0 0 | |
| 51545 1.5327 -0.1291 -1.1322 H 0 0 0 0 0 0 | |
| 51546 3.6898 -0.6277 -1.9307 H 0 0 0 0 0 0 | |
| 51547 6.1001 -0.1654 -1.9052 H 0 0 0 0 0 0 | |
| 51548 5.5686 2.4100 1.5027 H 0 0 0 0 0 0 | |
| 51549 3.1713 1.9603 1.4843 H 0 0 0 0 0 0 | |
| 51550 -4.6464 2.1672 0.7898 H 0 0 0 0 0 0 | |
| 51551 -4.2137 2.2003 -0.8251 H 0 0 0 0 0 0 | |
| 51552 -5.7660 -3.7186 -0.1904 H 0 0 0 0 0 0 | |
| 51553 -6.9058 -2.3981 -0.3555 H 0 0 0 0 0 0 | |
| 51554 -2.6469 2.5513 1.1927 H 0 0 0 0 0 0 | |
| 51555 -1.9897 2.7230 -0.4705 H 0 0 0 0 0 0 | |
| 51556 -0.9556 2.7413 0.9685 H 0 0 0 0 0 0 | |
| 51557 1 2 2 0 0 0 | |
| 51558 1 6 1 0 0 0 | |
| 51559 2 3 1 0 0 0 | |
| 51560 2 20 1 0 0 0 | |
| 51561 3 4 2 0 0 0 | |
| 51562 4 5 1 0 0 0 | |
| 51563 4 7 1 0 0 0 | |
| 51564 5 6 2 0 0 0 | |
| 51565 5 10 1 0 0 0 | |
| 51566 6 19 1 0 0 0 | |
| 51567 7 8 2 0 0 0 | |
| 51568 8 9 1 0 0 0 | |
| 51569 8 23 1 0 0 0 | |
| 51570 9 10 2 0 0 0 | |
| 51571 9 11 1 0 0 0 | |
| 51572 10 22 1 0 0 0 | |
| 51573 11 12 1 0 0 0 | |
| 51574 11 24 1 0 0 0 | |
| 51575 11 25 1 0 0 0 | |
| 51576 12 13 1 0 0 0 | |
| 51577 12 26 1 0 0 0 | |
| 51578 13 14 2 0 0 0 | |
| 51579 13 18 1 0 0 0 | |
| 51580 14 15 1 0 0 0 | |
| 51581 14 27 1 0 0 0 | |
| 51582 15 16 2 0 0 0 | |
| 51583 15 28 1 0 0 0 | |
| 51584 16 17 1 0 0 0 | |
| 51585 16 21 1 0 0 0 | |
| 51586 17 18 2 0 0 0 | |
| 51587 17 29 1 0 0 0 | |
| 51588 18 30 1 0 0 0 | |
| 51589 19 31 1 0 0 0 | |
| 51590 19 32 1 0 0 0 | |
| 51591 20 33 1 0 0 0 | |
| 51592 20 34 1 0 0 0 | |
| 51593 22 35 1 0 0 0 | |
| 51594 22 36 1 0 0 0 | |
| 51595 22 37 1 0 0 0 | |
| 51596 M END | |
| 51597 > <Name> | |
| 51598 9-13k | |
| 51599 | |
| 51600 > <Family> | |
| 51601 J.1 | |
| 51602 | |
| 51603 > <PC_uM> | |
| 51604 0.110000 | |
| 51605 | |
| 51606 > <TG_uM> | |
| 51607 0.032000 | |
| 51608 | |
| 51609 > <RL_uM> | |
| 51610 0.072000 | |
| 51611 | |
| 51612 > <set> | |
| 51613 1 | |
| 51614 | |
| 51615 $$$$ | |
| 51616 9-13l | |
| 51617 Cerius2 12180216033D 1 1.00000 | |
| 51618 Structure written by MMmdl. | |
| 51619 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 51620 -4.6897 -2.4902 1.2806 N 0 0 0 0 0 0 | |
| 51621 -4.5021 -3.7846 1.0733 C 0 0 0 0 0 0 | |
| 51622 -3.3132 -4.3484 0.9291 N 0 0 0 0 0 0 | |
| 51623 -2.2409 -3.5776 0.9919 C 0 0 0 0 0 0 | |
| 51624 -2.2837 -2.1936 1.2004 C 0 0 0 0 0 0 | |
| 51625 -3.6022 -1.7060 1.3463 C 0 0 0 0 0 0 | |
| 51626 -1.0988 -4.2390 0.8376 N 0 0 0 0 0 0 | |
| 51627 0.0696 -3.5627 0.8900 C 0 0 0 0 0 0 | |
| 51628 0.1800 -2.1983 1.1013 C 0 0 0 0 0 0 | |
| 51629 -1.0226 -1.4778 1.2410 C 0 0 0 0 0 0 | |
| 51630 1.5651 -1.5937 1.1355 C 0 0 0 0 0 0 | |
| 51631 1.8874 -1.0320 -0.1715 N 0 0 0 0 0 0 | |
| 51632 3.0954 -0.3528 -0.3267 C 0 0 0 0 0 0 | |
| 51633 3.0496 1.0376 -0.5339 C 0 0 0 0 0 0 | |
| 51634 4.2106 1.8136 -0.6211 C 0 0 0 0 0 0 | |
| 51635 5.4483 1.1953 -0.4902 C 0 0 0 0 0 0 | |
| 51636 5.5167 -0.1850 -0.2859 C 0 0 0 0 0 0 | |
| 51637 4.3526 -0.9717 -0.2157 C 0 0 0 0 0 0 | |
| 51638 -3.9039 -0.3707 1.5710 N 0 0 0 0 0 0 | |
| 51639 -5.6002 -4.5850 1.0056 N 0 0 0 0 0 0 | |
| 51640 4.5197 -2.4563 -0.0313 C 0 0 0 0 0 0 | |
| 51641 3.9966 3.1496 -0.8236 O 0 0 0 0 0 0 | |
| 51642 5.1550 3.9766 -0.9250 C 0 0 0 0 0 0 | |
| 51643 -0.9886 0.0189 1.4349 C 0 0 0 0 0 0 | |
| 51644 0.9561 -4.1805 0.7495 H 0 0 0 0 0 0 | |
| 51645 2.2835 -2.3691 1.4211 H 0 0 0 0 0 0 | |
| 51646 1.6277 -0.8330 1.9226 H 0 0 0 0 0 0 | |
| 51647 1.0909 -0.6172 -0.6553 H 0 0 0 0 0 0 | |
| 51648 2.0830 1.5338 -0.6147 H 0 0 0 0 0 0 | |
| 51649 6.3813 1.7495 -0.5425 H 0 0 0 0 0 0 | |
| 51650 6.4975 -0.6517 -0.1911 H 0 0 0 0 0 0 | |
| 51651 -3.5508 0.0066 2.4469 H 0 0 0 0 0 0 | |
| 51652 -3.6812 0.2539 0.8000 H 0 0 0 0 0 0 | |
| 51653 -5.4918 -5.5763 0.8493 H 0 0 0 0 0 0 | |
| 51654 -6.5195 -4.1818 1.1131 H 0 0 0 0 0 0 | |
| 51655 5.4432 -2.8048 -0.5069 H 0 0 0 0 0 0 | |
| 51656 3.7011 -3.0127 -0.4986 H 0 0 0 0 0 0 | |
| 51657 4.5659 -2.7010 1.0340 H 0 0 0 0 0 0 | |
| 51658 4.8165 5.0037 -1.0920 H 0 0 0 0 0 0 | |
| 51659 5.7731 3.6852 -1.7805 H 0 0 0 0 0 0 | |
| 51660 5.7311 3.9618 0.0060 H 0 0 0 0 0 0 | |
| 51661 -1.3756 0.2821 2.4235 H 0 0 0 0 0 0 | |
| 51662 -1.5654 0.5163 0.6499 H 0 0 0 0 0 0 | |
| 51663 0.0147 0.4446 1.3697 H 0 0 0 0 0 0 | |
| 51664 1 2 2 0 0 0 | |
| 51665 1 6 1 0 0 0 | |
| 51666 2 3 1 0 0 0 | |
| 51667 2 20 1 0 0 0 | |
| 51668 3 4 2 0 0 0 | |
| 51669 4 5 1 0 0 0 | |
| 51670 4 7 1 0 0 0 | |
| 51671 5 6 2 0 0 0 | |
| 51672 5 10 1 0 0 0 | |
| 51673 6 19 1 0 0 0 | |
| 51674 7 8 2 0 0 0 | |
| 51675 8 9 1 0 0 0 | |
| 51676 8 25 1 0 0 0 | |
| 51677 9 10 2 0 0 0 | |
| 51678 9 11 1 0 0 0 | |
| 51679 10 24 1 0 0 0 | |
| 51680 11 12 1 0 0 0 | |
| 51681 11 26 1 0 0 0 | |
| 51682 11 27 1 0 0 0 | |
| 51683 12 13 1 0 0 0 | |
| 51684 12 28 1 0 0 0 | |
| 51685 13 14 2 0 0 0 | |
| 51686 13 18 1 0 0 0 | |
| 51687 14 15 1 0 0 0 | |
| 51688 14 29 1 0 0 0 | |
| 51689 15 16 2 0 0 0 | |
| 51690 15 22 1 0 0 0 | |
| 51691 16 17 1 0 0 0 | |
| 51692 16 30 1 0 0 0 | |
| 51693 17 18 2 0 0 0 | |
| 51694 17 31 1 0 0 0 | |
| 51695 18 21 1 0 0 0 | |
| 51696 19 32 1 0 0 0 | |
| 51697 19 33 1 0 0 0 | |
| 51698 20 34 1 0 0 0 | |
| 51699 20 35 1 0 0 0 | |
| 51700 21 36 1 0 0 0 | |
| 51701 21 37 1 0 0 0 | |
| 51702 21 38 1 0 0 0 | |
| 51703 22 23 1 0 0 0 | |
| 51704 23 39 1 0 0 0 | |
| 51705 23 40 1 0 0 0 | |
| 51706 23 41 1 0 0 0 | |
| 51707 24 42 1 0 0 0 | |
| 51708 24 43 1 0 0 0 | |
| 51709 24 44 1 0 0 0 | |
| 51710 M END | |
| 51711 > <Name> | |
| 51712 9-13l | |
| 51713 | |
| 51714 > <Family> | |
| 51715 J.1 | |
| 51716 | |
| 51717 > <PC_uM> | |
| 51718 0.038000 | |
| 51719 | |
| 51720 > <TG_uM> | |
| 51721 0.023000 | |
| 51722 | |
| 51723 > <RL_uM> | |
| 51724 0.150000 | |
| 51725 | |
| 51726 > <set> | |
| 51727 1 | |
| 51728 | |
| 51729 $$$$ | |
| 51730 9-13m | |
| 51731 Cerius2 12180216033D 1 1.00000 | |
| 51732 Structure written by MMmdl. | |
| 51733 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 51734 -5.1076 -0.4007 0.5324 N 0 0 0 0 0 0 | |
| 51735 -4.8563 -1.6135 1.0009 C 0 0 0 0 0 0 | |
| 51736 -3.6416 -2.0730 1.2565 N 0 0 0 0 0 0 | |
| 51737 -2.6099 -1.2749 1.0395 C 0 0 0 0 0 0 | |
| 51738 -2.7214 0.0348 0.5608 C 0 0 0 0 0 0 | |
| 51739 -4.0608 0.4091 0.3080 C 0 0 0 0 0 0 | |
| 51740 -1.4369 -1.8287 1.3229 N 0 0 0 0 0 0 | |
| 51741 -0.3020 -1.1216 1.1173 C 0 0 0 0 0 0 | |
| 51742 -0.2536 0.1728 0.6260 C 0 0 0 0 0 0 | |
| 51743 -1.4975 0.7957 0.3891 C 0 0 0 0 0 0 | |
| 51744 1.0779 0.8734 0.4408 C 0 0 0 0 0 0 | |
| 51745 2.1753 -0.0760 0.2551 N 0 0 0 0 0 0 | |
| 51746 3.4831 0.4204 0.4123 C 0 0 0 0 0 0 | |
| 51747 4.2802 0.6304 -0.7430 C 0 0 0 0 0 0 | |
| 51748 5.5544 1.1919 -0.6263 C 0 0 0 0 0 0 | |
| 51749 6.0443 1.5570 0.6264 C 0 0 0 0 0 0 | |
| 51750 5.2720 1.3521 1.7674 C 0 0 0 0 0 0 | |
| 51751 3.9958 0.7724 1.6784 C 0 0 0 0 0 0 | |
| 51752 -4.4269 1.6498 -0.1928 N 0 0 0 0 0 0 | |
| 51753 -5.9127 -2.4392 1.2319 N 0 0 0 0 0 0 | |
| 51754 3.2266 0.5552 2.9544 C 0 0 0 0 0 0 | |
| 51755 3.7001 0.2503 -1.9322 O 0 0 0 0 0 0 | |
| 51756 4.4691 0.4365 -3.1183 C 0 0 0 0 0 0 | |
| 51757 -1.5433 2.2425 -0.0427 C 0 0 0 0 0 0 | |
| 51758 0.6088 -1.6608 1.3756 H 0 0 0 0 0 0 | |
| 51759 1.2389 1.5237 1.3067 H 0 0 0 0 0 0 | |
| 51760 1.0449 1.4971 -0.4595 H 0 0 0 0 0 0 | |
| 51761 2.0762 -0.6185 -0.6077 H 0 0 0 0 0 0 | |
| 51762 6.1906 1.3672 -1.4891 H 0 0 0 0 0 0 | |
| 51763 7.0348 2.0010 0.7139 H 0 0 0 0 0 0 | |
| 51764 5.6775 1.6410 2.7371 H 0 0 0 0 0 0 | |
| 51765 -4.2918 2.4277 0.4481 H 0 0 0 0 0 0 | |
| 51766 -4.0452 1.8726 -1.1090 H 0 0 0 0 0 0 | |
| 51767 -5.7554 -3.3703 1.5885 H 0 0 0 0 0 0 | |
| 51768 -6.8503 -2.1149 1.0448 H 0 0 0 0 0 0 | |
| 51769 2.6375 1.4447 3.1966 H 0 0 0 0 0 0 | |
| 51770 3.9085 0.3539 3.7881 H 0 0 0 0 0 0 | |
| 51771 2.5615 -0.3106 2.8805 H 0 0 0 0 0 0 | |
| 51772 3.8696 0.0809 -3.9618 H 0 0 0 0 0 0 | |
| 51773 5.3884 -0.1575 -3.0891 H 0 0 0 0 0 0 | |
| 51774 4.6837 1.4970 -3.2856 H 0 0 0 0 0 0 | |
| 51775 -2.2294 2.8097 0.5920 H 0 0 0 0 0 0 | |
| 51776 -1.8396 2.3166 -1.0929 H 0 0 0 0 0 0 | |
| 51777 -0.5843 2.7548 0.0660 H 0 0 0 0 0 0 | |
| 51778 1 2 2 0 0 0 | |
| 51779 1 6 1 0 0 0 | |
| 51780 2 3 1 0 0 0 | |
| 51781 2 20 1 0 0 0 | |
| 51782 3 4 2 0 0 0 | |
| 51783 4 5 1 0 0 0 | |
| 51784 4 7 1 0 0 0 | |
| 51785 5 6 2 0 0 0 | |
| 51786 5 10 1 0 0 0 | |
| 51787 6 19 1 0 0 0 | |
| 51788 7 8 2 0 0 0 | |
| 51789 8 9 1 0 0 0 | |
| 51790 8 25 1 0 0 0 | |
| 51791 9 10 2 0 0 0 | |
| 51792 9 11 1 0 0 0 | |
| 51793 10 24 1 0 0 0 | |
| 51794 11 12 1 0 0 0 | |
| 51795 11 26 1 0 0 0 | |
| 51796 11 27 1 0 0 0 | |
| 51797 12 13 1 0 0 0 | |
| 51798 12 28 1 0 0 0 | |
| 51799 13 14 2 0 0 0 | |
| 51800 13 18 1 0 0 0 | |
| 51801 14 15 1 0 0 0 | |
| 51802 14 22 1 0 0 0 | |
| 51803 15 16 2 0 0 0 | |
| 51804 15 29 1 0 0 0 | |
| 51805 16 17 1 0 0 0 | |
| 51806 16 30 1 0 0 0 | |
| 51807 17 18 2 0 0 0 | |
| 51808 17 31 1 0 0 0 | |
| 51809 18 21 1 0 0 0 | |
| 51810 19 32 1 0 0 0 | |
| 51811 19 33 1 0 0 0 | |
| 51812 20 34 1 0 0 0 | |
| 51813 20 35 1 0 0 0 | |
| 51814 21 36 1 0 0 0 | |
| 51815 21 37 1 0 0 0 | |
| 51816 21 38 1 0 0 0 | |
| 51817 22 23 1 0 0 0 | |
| 51818 23 39 1 0 0 0 | |
| 51819 23 40 1 0 0 0 | |
| 51820 23 41 1 0 0 0 | |
| 51821 24 42 1 0 0 0 | |
| 51822 24 43 1 0 0 0 | |
| 51823 24 44 1 0 0 0 | |
| 51824 M END | |
| 51825 > <Name> | |
| 51826 9-13m | |
| 51827 | |
| 51828 > <Family> | |
| 51829 J.1 | |
| 51830 | |
| 51831 > <PC_uM> | |
| 51832 1.000000 | |
| 51833 | |
| 51834 > <TG_uM> | |
| 51835 0.100000 | |
| 51836 | |
| 51837 > <RL_uM> | |
| 51838 0.320000 | |
| 51839 | |
| 51840 > <set> | |
| 51841 0 | |
| 51842 | |
| 51843 $$$$ | |
| 51844 9-13n | |
| 51845 Cerius2 12180216033D 1 1.00000 | |
| 51846 Structure written by MMmdl. | |
| 51847 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 51848 -5.2809 -0.8938 -0.3289 N 0 0 0 0 0 0 | |
| 51849 -5.1102 -2.1581 0.0247 C 0 0 0 0 0 0 | |
| 51850 -3.9807 -2.6450 0.5133 N 0 0 0 0 0 0 | |
| 51851 -2.9549 -1.8250 0.6607 C 0 0 0 0 0 0 | |
| 51852 -2.9840 -0.4661 0.3274 C 0 0 0 0 0 0 | |
| 51853 -4.2398 -0.0594 -0.1788 C 0 0 0 0 0 0 | |
| 51854 -1.8744 -2.4127 1.1627 N 0 0 0 0 0 0 | |
| 51855 -0.7614 -1.6797 1.3758 C 0 0 0 0 0 0 | |
| 51856 -0.6467 -0.3254 1.1058 C 0 0 0 0 0 0 | |
| 51857 -1.7740 0.3065 0.5428 C 0 0 0 0 0 0 | |
| 51858 0.6733 0.3491 1.4104 C 0 0 0 0 0 0 | |
| 51859 1.4915 0.4077 0.2129 N 0 0 0 0 0 0 | |
| 51860 2.8052 0.8529 0.1387 C 0 0 0 0 0 0 | |
| 51861 3.4467 0.7208 -1.1113 C 0 0 0 0 0 0 | |
| 51862 4.7738 1.1098 -1.3233 C 0 0 0 0 0 0 | |
| 51863 5.4939 1.6423 -0.2635 C 0 0 0 0 0 0 | |
| 51864 4.8888 1.7898 0.9888 C 0 0 0 0 0 0 | |
| 51865 3.5547 1.4069 1.2024 C 0 0 0 0 0 0 | |
| 51866 -4.5226 1.2424 -0.5674 N 0 0 0 0 0 0 | |
| 51867 -6.1606 -3.0103 -0.1204 N 0 0 0 0 0 0 | |
| 51868 5.2388 0.9094 -2.5936 O 0 0 0 0 0 0 | |
| 51869 6.5753 1.3343 -2.8638 C 0 0 0 0 0 0 | |
| 51870 2.9276 1.5398 2.4161 O 0 0 0 0 0 0 | |
| 51871 3.6234 2.2189 3.4591 C 0 0 0 0 0 0 | |
| 51872 -1.7164 1.7715 0.1827 C 0 0 0 0 0 0 | |
| 51873 0.0771 -2.2415 1.7869 H 0 0 0 0 0 0 | |
| 51874 1.1867 -0.2277 2.1897 H 0 0 0 0 0 0 | |
| 51875 0.4903 1.3461 1.8258 H 0 0 0 0 0 0 | |
| 51876 1.0520 0.0845 -0.6473 H 0 0 0 0 0 0 | |
| 51877 2.8948 0.2966 -1.9497 H 0 0 0 0 0 0 | |
| 51878 6.5290 1.9558 -0.3665 H 0 0 0 0 0 0 | |
| 51879 5.4996 2.2090 1.7838 H 0 0 0 0 0 0 | |
| 51880 -4.4767 1.9319 0.1796 H 0 0 0 0 0 0 | |
| 51881 -4.0065 1.5684 -1.3801 H 0 0 0 0 0 0 | |
| 51882 -6.0605 -3.9792 0.1447 H 0 0 0 0 0 0 | |
| 51883 -7.0353 -2.6690 -0.4922 H 0 0 0 0 0 0 | |
| 51884 6.7815 1.1262 -3.9180 H 0 0 0 0 0 0 | |
| 51885 7.2966 0.7697 -2.2636 H 0 0 0 0 0 0 | |
| 51886 6.6832 2.4131 -2.7086 H 0 0 0 0 0 0 | |
| 51887 2.9426 2.2981 4.3127 H 0 0 0 0 0 0 | |
| 51888 3.8960 3.2351 3.1561 H 0 0 0 0 0 0 | |
| 51889 4.4997 1.6476 3.7829 H 0 0 0 0 0 0 | |
| 51890 -2.3964 2.3432 0.8199 H 0 0 0 0 0 0 | |
| 51891 -1.9679 1.9129 -0.8717 H 0 0 0 0 0 0 | |
| 51892 -0.7239 2.2097 0.3040 H 0 0 0 0 0 0 | |
| 51893 1 2 2 0 0 0 | |
| 51894 1 6 1 0 0 0 | |
| 51895 2 3 1 0 0 0 | |
| 51896 2 20 1 0 0 0 | |
| 51897 3 4 2 0 0 0 | |
| 51898 4 5 1 0 0 0 | |
| 51899 4 7 1 0 0 0 | |
| 51900 5 6 2 0 0 0 | |
| 51901 5 10 1 0 0 0 | |
| 51902 6 19 1 0 0 0 | |
| 51903 7 8 2 0 0 0 | |
| 51904 8 9 1 0 0 0 | |
| 51905 8 26 1 0 0 0 | |
| 51906 9 10 2 0 0 0 | |
| 51907 9 11 1 0 0 0 | |
| 51908 10 25 1 0 0 0 | |
| 51909 11 12 1 0 0 0 | |
| 51910 11 27 1 0 0 0 | |
| 51911 11 28 1 0 0 0 | |
| 51912 12 13 1 0 0 0 | |
| 51913 12 29 1 0 0 0 | |
| 51914 13 14 2 0 0 0 | |
| 51915 13 18 1 0 0 0 | |
| 51916 14 15 1 0 0 0 | |
| 51917 14 30 1 0 0 0 | |
| 51918 15 16 2 0 0 0 | |
| 51919 15 21 1 0 0 0 | |
| 51920 16 17 1 0 0 0 | |
| 51921 16 31 1 0 0 0 | |
| 51922 17 18 2 0 0 0 | |
| 51923 17 32 1 0 0 0 | |
| 51924 18 23 1 0 0 0 | |
| 51925 19 33 1 0 0 0 | |
| 51926 19 34 1 0 0 0 | |
| 51927 20 35 1 0 0 0 | |
| 51928 20 36 1 0 0 0 | |
| 51929 21 22 1 0 0 0 | |
| 51930 22 37 1 0 0 0 | |
| 51931 22 38 1 0 0 0 | |
| 51932 22 39 1 0 0 0 | |
| 51933 23 24 1 0 0 0 | |
| 51934 24 40 1 0 0 0 | |
| 51935 24 41 1 0 0 0 | |
| 51936 24 42 1 0 0 0 | |
| 51937 25 43 1 0 0 0 | |
| 51938 25 44 1 0 0 0 | |
| 51939 25 45 1 0 0 0 | |
| 51940 M END | |
| 51941 > <Name> | |
| 51942 9-13n | |
| 51943 | |
| 51944 > <Family> | |
| 51945 J.1 | |
| 51946 | |
| 51947 > <PC_uM> | |
| 51948 0.011000 | |
| 51949 | |
| 51950 > <TG_uM> | |
| 51951 0.014000 | |
| 51952 | |
| 51953 > <RL_uM> | |
| 51954 0.010000 | |
| 51955 | |
| 51956 > <set> | |
| 51957 0 | |
| 51958 | |
| 51959 $$$$ | |
| 51960 9-13o | |
| 51961 Cerius2 12180216033D 1 1.00000 | |
| 51962 Structure written by MMmdl. | |
| 51963 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 51964 -5.4499 0.1077 0.1487 N 0 0 0 0 0 0 | |
| 51965 -5.7480 -1.1714 -0.0205 C 0 0 0 0 0 0 | |
| 51966 -4.8663 -2.1011 -0.3530 N 0 0 0 0 0 0 | |
| 51967 -3.6082 -1.7373 -0.5332 C 0 0 0 0 0 0 | |
| 51968 -3.1475 -0.4222 -0.3998 C 0 0 0 0 0 0 | |
| 51969 -4.1726 0.4787 -0.0320 C 0 0 0 0 0 0 | |
| 51970 -2.8031 -2.7438 -0.8567 N 0 0 0 0 0 0 | |
| 51971 -1.4882 -2.5037 -1.0519 C 0 0 0 0 0 0 | |
| 51972 -0.8925 -1.2571 -0.9516 C 0 0 0 0 0 0 | |
| 51973 -1.7388 -0.1736 -0.6401 C 0 0 0 0 0 0 | |
| 51974 0.6019 -1.1564 -1.1822 C 0 0 0 0 0 0 | |
| 51975 1.3201 -0.7936 0.0494 N 0 0 0 0 0 0 | |
| 51976 2.5170 -0.0642 -0.0702 C 0 0 0 0 0 0 | |
| 51977 3.4432 -0.3557 -1.0889 C 0 0 0 0 0 0 | |
| 51978 4.6488 0.3436 -1.2133 C 0 0 0 0 0 0 | |
| 51979 4.9434 1.3565 -0.3070 C 0 0 0 0 0 0 | |
| 51980 4.0410 1.6697 0.7154 C 0 0 0 0 0 0 | |
| 51981 2.8332 0.9732 0.8421 C 0 0 0 0 0 0 | |
| 51982 -3.9630 1.8347 0.1724 N 0 0 0 0 0 0 | |
| 51983 -7.0412 -1.5538 0.1604 N 0 0 0 0 0 0 | |
| 51984 5.4430 -0.0620 -2.2508 O 0 0 0 0 0 0 | |
| 51985 6.6896 0.6143 -2.4087 C 0 0 0 0 0 0 | |
| 51986 1.8860 1.2455 1.8015 O 0 0 0 0 0 0 | |
| 51987 2.1539 2.3119 2.7080 C 0 0 0 0 0 0 | |
| 51988 1.3156 -1.7581 1.1531 C 0 0 0 0 0 0 | |
| 51989 -1.1719 1.2222 -0.5464 C 0 0 0 0 0 0 | |
| 51990 -0.9016 -3.3886 -1.2971 H 0 0 0 0 0 0 | |
| 51991 0.7635 -0.4164 -1.9773 H 0 0 0 0 0 0 | |
| 51992 0.9975 -2.1050 -1.5683 H 0 0 0 0 0 0 | |
| 51993 3.2415 -1.1589 -1.7952 H 0 0 0 0 0 0 | |
| 51994 5.8660 1.9284 -0.3611 H 0 0 0 0 0 0 | |
| 51995 4.3161 2.4715 1.3957 H 0 0 0 0 0 0 | |
| 51996 -3.3226 2.0599 0.9296 H 0 0 0 0 0 0 | |
| 51997 -3.7232 2.3610 -0.6641 H 0 0 0 0 0 0 | |
| 51998 -7.3019 -2.5212 0.0383 H 0 0 0 0 0 0 | |
| 51999 -7.7345 -0.8655 0.4146 H 0 0 0 0 0 0 | |
| 52000 7.2007 0.1725 -3.2694 H 0 0 0 0 0 0 | |
| 52001 7.3285 0.4713 -1.5310 H 0 0 0 0 0 0 | |
| 52002 6.5358 1.6775 -2.6206 H 0 0 0 0 0 0 | |
| 52003 1.2995 2.3928 3.3869 H 0 0 0 0 0 0 | |
| 52004 2.2490 3.2652 2.1780 H 0 0 0 0 0 0 | |
| 52005 3.0411 2.1003 3.3135 H 0 0 0 0 0 0 | |
| 52006 1.6992 -1.3272 2.0840 H 0 0 0 0 0 0 | |
| 52007 1.9296 -2.6298 0.9001 H 0 0 0 0 0 0 | |
| 52008 0.3005 -2.1076 1.3654 H 0 0 0 0 0 0 | |
| 52009 -1.2022 1.5751 0.4886 H 0 0 0 0 0 0 | |
| 52010 -1.7226 1.9025 -1.2018 H 0 0 0 0 0 0 | |
| 52011 -0.1339 1.2918 -0.8771 H 0 0 0 0 0 0 | |
| 52012 1 2 2 0 0 0 | |
| 52013 1 6 1 0 0 0 | |
| 52014 2 3 1 0 0 0 | |
| 52015 2 20 1 0 0 0 | |
| 52016 3 4 2 0 0 0 | |
| 52017 4 5 1 0 0 0 | |
| 52018 4 7 1 0 0 0 | |
| 52019 5 6 2 0 0 0 | |
| 52020 5 10 1 0 0 0 | |
| 52021 6 19 1 0 0 0 | |
| 52022 7 8 2 0 0 0 | |
| 52023 8 9 1 0 0 0 | |
| 52024 8 27 1 0 0 0 | |
| 52025 9 10 2 0 0 0 | |
| 52026 9 11 1 0 0 0 | |
| 52027 10 26 1 0 0 0 | |
| 52028 11 12 1 0 0 0 | |
| 52029 11 28 1 0 0 0 | |
| 52030 11 29 1 0 0 0 | |
| 52031 12 13 1 0 0 0 | |
| 52032 12 25 1 0 0 0 | |
| 52033 13 14 2 0 0 0 | |
| 52034 13 18 1 0 0 0 | |
| 52035 14 15 1 0 0 0 | |
| 52036 14 30 1 0 0 0 | |
| 52037 15 16 2 0 0 0 | |
| 52038 15 21 1 0 0 0 | |
| 52039 16 17 1 0 0 0 | |
| 52040 16 31 1 0 0 0 | |
| 52041 17 18 2 0 0 0 | |
| 52042 17 32 1 0 0 0 | |
| 52043 18 23 1 0 0 0 | |
| 52044 19 33 1 0 0 0 | |
| 52045 19 34 1 0 0 0 | |
| 52046 20 35 1 0 0 0 | |
| 52047 20 36 1 0 0 0 | |
| 52048 21 22 1 0 0 0 | |
| 52049 22 37 1 0 0 0 | |
| 52050 22 38 1 0 0 0 | |
| 52051 22 39 1 0 0 0 | |
| 52052 23 24 1 0 0 0 | |
| 52053 24 40 1 0 0 0 | |
| 52054 24 41 1 0 0 0 | |
| 52055 24 42 1 0 0 0 | |
| 52056 25 43 1 0 0 0 | |
| 52057 25 44 1 0 0 0 | |
| 52058 25 45 1 0 0 0 | |
| 52059 26 46 1 0 0 0 | |
| 52060 26 47 1 0 0 0 | |
| 52061 26 48 1 0 0 0 | |
| 52062 M END | |
| 52063 > <Name> | |
| 52064 9-13o | |
| 52065 | |
| 52066 > <Family> | |
| 52067 J.1 | |
| 52068 | |
| 52069 > <PC_uM> | |
| 52070 0.700000 | |
| 52071 | |
| 52072 > <TG_uM> | |
| 52073 0.028000 | |
| 52074 | |
| 52075 > <RL_uM> | |
| 52076 0.460000 | |
| 52077 | |
| 52078 > <set> | |
| 52079 0 | |
| 52080 | |
| 52081 $$$$ | |
| 52082 9-13p | |
| 52083 Cerius2 12180216033D 1 1.00000 | |
| 52084 Structure written by MMmdl. | |
| 52085 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 52086 -5.2542 -1.5010 -0.0524 N 0 0 0 0 0 0 | |
| 52087 -5.0381 -2.7712 0.2556 C 0 0 0 0 0 0 | |
| 52088 -3.8723 -3.2460 0.6654 N 0 0 0 0 0 0 | |
| 52089 -2.8548 -2.4082 0.7700 C 0 0 0 0 0 0 | |
| 52090 -2.9269 -1.0445 0.4593 C 0 0 0 0 0 0 | |
| 52091 -4.2216 -0.6490 0.0540 C 0 0 0 0 0 0 | |
| 52092 -1.7374 -2.9774 1.2112 N 0 0 0 0 0 0 | |
| 52093 -0.6294 -2.2206 1.3789 C 0 0 0 0 0 0 | |
| 52094 -0.5553 -0.8640 1.1110 C 0 0 0 0 0 0 | |
| 52095 -1.7189 -0.2533 0.6043 C 0 0 0 0 0 0 | |
| 52096 0.7599 -0.1612 1.3524 C 0 0 0 0 0 0 | |
| 52097 1.5370 -0.1234 0.1257 N 0 0 0 0 0 0 | |
| 52098 2.8287 0.3571 0.0325 C 0 0 0 0 0 0 | |
| 52099 3.5273 0.1839 -1.1714 C 0 0 0 0 0 0 | |
| 52100 4.8528 0.6056 -1.3223 C 0 0 0 0 0 0 | |
| 52101 5.4910 1.2335 -0.2559 C 0 0 0 0 0 0 | |
| 52102 4.8178 1.4266 0.9540 C 0 0 0 0 0 0 | |
| 52103 3.4986 0.9807 1.0943 C 0 0 0 0 0 0 | |
| 52104 -4.5591 0.6596 -0.2605 N 0 0 0 0 0 0 | |
| 52105 -6.0810 -3.6390 0.1505 N 0 0 0 0 0 0 | |
| 52106 5.4031 0.3525 -2.5492 O 0 0 0 0 0 0 | |
| 52107 6.8102 0.5527 -2.6688 C 0 0 0 0 0 0 | |
| 52108 5.5606 2.0515 1.9204 O 0 0 0 0 0 0 | |
| 52109 4.8939 2.3840 3.1363 C 0 0 0 0 0 0 | |
| 52110 -1.7011 1.2105 0.2366 C 0 0 0 0 0 0 | |
| 52111 0.2382 -2.7647 1.7512 H 0 0 0 0 0 0 | |
| 52112 1.3153 -0.7003 2.1317 H 0 0 0 0 0 0 | |
| 52113 0.5869 0.8463 1.7487 H 0 0 0 0 0 0 | |
| 52114 1.0902 -0.4768 -0.7186 H 0 0 0 0 0 0 | |
| 52115 3.0358 -0.3081 -2.0105 H 0 0 0 0 0 0 | |
| 52116 6.5139 1.5911 -0.3356 H 0 0 0 0 0 0 | |
| 52117 2.9775 1.1194 2.0356 H 0 0 0 0 0 0 | |
| 52118 -4.4632 1.3201 0.5076 H 0 0 0 0 0 0 | |
| 52119 -4.1225 1.0268 -1.1015 H 0 0 0 0 0 0 | |
| 52120 -5.9558 -4.6123 0.3888 H 0 0 0 0 0 0 | |
| 52121 -6.9835 -3.3005 -0.1527 H 0 0 0 0 0 0 | |
| 52122 7.1081 0.2186 -3.6672 H 0 0 0 0 0 0 | |
| 52123 7.3601 -0.0496 -1.9370 H 0 0 0 0 0 0 | |
| 52124 7.0656 1.6139 -2.5820 H 0 0 0 0 0 0 | |
| 52125 5.6065 2.9212 3.7691 H 0 0 0 0 0 0 | |
| 52126 4.5841 1.4823 3.6732 H 0 0 0 0 0 0 | |
| 52127 4.0451 3.0492 2.9501 H 0 0 0 0 0 0 | |
| 52128 -2.3077 1.7840 0.9431 H 0 0 0 0 0 0 | |
| 52129 -2.0634 1.3531 -0.7853 H 0 0 0 0 0 0 | |
| 52130 -0.6995 1.6463 0.2412 H 0 0 0 0 0 0 | |
| 52131 1 2 2 0 0 0 | |
| 52132 1 6 1 0 0 0 | |
| 52133 2 3 1 0 0 0 | |
| 52134 2 20 1 0 0 0 | |
| 52135 3 4 2 0 0 0 | |
| 52136 4 5 1 0 0 0 | |
| 52137 4 7 1 0 0 0 | |
| 52138 5 6 2 0 0 0 | |
| 52139 5 10 1 0 0 0 | |
| 52140 6 19 1 0 0 0 | |
| 52141 7 8 2 0 0 0 | |
| 52142 8 9 1 0 0 0 | |
| 52143 8 26 1 0 0 0 | |
| 52144 9 10 2 0 0 0 | |
| 52145 9 11 1 0 0 0 | |
| 52146 10 25 1 0 0 0 | |
| 52147 11 12 1 0 0 0 | |
| 52148 11 27 1 0 0 0 | |
| 52149 11 28 1 0 0 0 | |
| 52150 12 13 1 0 0 0 | |
| 52151 12 29 1 0 0 0 | |
| 52152 13 14 2 0 0 0 | |
| 52153 13 18 1 0 0 0 | |
| 52154 14 15 1 0 0 0 | |
| 52155 14 30 1 0 0 0 | |
| 52156 15 16 2 0 0 0 | |
| 52157 15 21 1 0 0 0 | |
| 52158 16 17 1 0 0 0 | |
| 52159 16 31 1 0 0 0 | |
| 52160 17 18 2 0 0 0 | |
| 52161 17 23 1 0 0 0 | |
| 52162 18 32 1 0 0 0 | |
| 52163 19 33 1 0 0 0 | |
| 52164 19 34 1 0 0 0 | |
| 52165 20 35 1 0 0 0 | |
| 52166 20 36 1 0 0 0 | |
| 52167 21 22 1 0 0 0 | |
| 52168 22 37 1 0 0 0 | |
| 52169 22 38 1 0 0 0 | |
| 52170 22 39 1 0 0 0 | |
| 52171 23 24 1 0 0 0 | |
| 52172 24 40 1 0 0 0 | |
| 52173 24 41 1 0 0 0 | |
| 52174 24 42 1 0 0 0 | |
| 52175 25 43 1 0 0 0 | |
| 52176 25 44 1 0 0 0 | |
| 52177 25 45 1 0 0 0 | |
| 52178 M END | |
| 52179 > <Name> | |
| 52180 9-13p | |
| 52181 | |
| 52182 > <Family> | |
| 52183 J.1 | |
| 52184 | |
| 52185 > <PC_uM> | |
| 52186 0.049000 | |
| 52187 | |
| 52188 > <TG_uM> | |
| 52189 0.003500 | |
| 52190 | |
| 52191 > <RL_uM> | |
| 52192 0.031000 | |
| 52193 | |
| 52194 > <set> | |
| 52195 0 | |
| 52196 | |
| 52197 $$$$ | |
| 52198 9-13q | |
| 52199 Cerius2 12180216033D 1 1.00000 | |
| 52200 Structure written by MMmdl. | |
| 52201 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 52202 -5.7010 -1.4802 -0.2356 N 0 0 0 0 0 0 | |
| 52203 -5.4996 -2.7246 0.1736 C 0 0 0 0 0 0 | |
| 52204 -4.3631 -3.1616 0.6910 N 0 0 0 0 0 0 | |
| 52205 -3.3556 -2.3134 0.7959 C 0 0 0 0 0 0 | |
| 52206 -3.4094 -0.9759 0.3842 C 0 0 0 0 0 0 | |
| 52207 -4.6784 -0.6160 -0.1258 C 0 0 0 0 0 0 | |
| 52208 -2.2666 -2.8494 1.3369 N 0 0 0 0 0 0 | |
| 52209 -1.1682 -2.0842 1.5079 C 0 0 0 0 0 0 | |
| 52210 -1.0726 -0.7528 1.1409 C 0 0 0 0 0 0 | |
| 52211 -2.2072 -0.1775 0.5385 C 0 0 0 0 0 0 | |
| 52212 0.2424 -0.0484 1.3818 C 0 0 0 0 0 0 | |
| 52213 1.0533 -0.0793 0.1754 N 0 0 0 0 0 0 | |
| 52214 2.3487 0.3970 0.0893 C 0 0 0 0 0 0 | |
| 52215 3.0267 0.3035 -1.1371 C 0 0 0 0 0 0 | |
| 52216 4.3434 0.7581 -1.2727 C 0 0 0 0 0 0 | |
| 52217 5.0168 1.2610 -0.1548 C 0 0 0 0 0 0 | |
| 52218 4.3545 1.4025 1.0712 C 0 0 0 0 0 0 | |
| 52219 3.0287 0.9672 1.1781 C 0 0 0 0 0 0 | |
| 52220 -4.9993 0.6681 -0.5448 N 0 0 0 0 0 0 | |
| 52221 -6.5266 -3.6095 0.0652 N 0 0 0 0 0 0 | |
| 52222 5.0436 0.6857 -2.4496 O 0 0 0 0 0 0 | |
| 52223 4.2979 1.1107 -3.5936 C 0 0 0 0 0 0 | |
| 52224 5.0784 1.9642 2.0902 O 0 0 0 0 0 0 | |
| 52225 4.3848 2.2215 3.3101 C 0 0 0 0 0 0 | |
| 52226 6.3172 1.6948 -0.2824 O 0 0 0 0 0 0 | |
| 52227 7.2182 0.6252 0.0224 C 0 0 0 0 0 0 | |
| 52228 -2.1639 1.2540 0.0647 C 0 0 0 0 0 0 | |
| 52229 -0.3229 -2.5989 1.9668 H 0 0 0 0 0 0 | |
| 52230 0.7686 -0.5532 2.2034 H 0 0 0 0 0 0 | |
| 52231 0.0681 0.9789 1.7213 H 0 0 0 0 0 0 | |
| 52232 0.6112 -0.4401 -0.6678 H 0 0 0 0 0 0 | |
| 52233 2.5201 -0.1457 -1.9892 H 0 0 0 0 0 0 | |
| 52234 2.5081 1.0590 2.1266 H 0 0 0 0 0 0 | |
| 52235 -4.9632 1.3726 0.1880 H 0 0 0 0 0 0 | |
| 52236 -4.5015 0.9973 -1.3682 H 0 0 0 0 0 0 | |
| 52237 -6.4090 -4.5629 0.3779 H 0 0 0 0 0 0 | |
| 52238 -7.4070 -3.3109 -0.3297 H 0 0 0 0 0 0 | |
| 52239 5.0195 1.3976 -4.3654 H 0 0 0 0 0 0 | |
| 52240 3.6735 1.9884 -3.3804 H 0 0 0 0 0 0 | |
| 52241 3.6919 0.2842 -3.9791 H 0 0 0 0 0 0 | |
| 52242 5.0816 2.7217 3.9871 H 0 0 0 0 0 0 | |
| 52243 4.0675 1.2878 3.7843 H 0 0 0 0 0 0 | |
| 52244 3.5377 2.8949 3.1472 H 0 0 0 0 0 0 | |
| 52245 8.2378 1.0015 -0.1092 H 0 0 0 0 0 0 | |
| 52246 7.0749 -0.2223 -0.6569 H 0 0 0 0 0 0 | |
| 52247 7.1069 0.3013 1.0624 H 0 0 0 0 0 0 | |
| 52248 -2.8266 1.8748 0.6741 H 0 0 0 0 0 0 | |
| 52249 -2.4452 1.3132 -0.9902 H 0 0 0 0 0 0 | |
| 52250 -1.1681 1.6998 0.1161 H 0 0 0 0 0 0 | |
| 52251 1 2 2 0 0 0 | |
| 52252 1 6 1 0 0 0 | |
| 52253 2 3 1 0 0 0 | |
| 52254 2 20 1 0 0 0 | |
| 52255 3 4 2 0 0 0 | |
| 52256 4 5 1 0 0 0 | |
| 52257 4 7 1 0 0 0 | |
| 52258 5 6 2 0 0 0 | |
| 52259 5 10 1 0 0 0 | |
| 52260 6 19 1 0 0 0 | |
| 52261 7 8 2 0 0 0 | |
| 52262 8 9 1 0 0 0 | |
| 52263 8 28 1 0 0 0 | |
| 52264 9 10 2 0 0 0 | |
| 52265 9 11 1 0 0 0 | |
| 52266 10 27 1 0 0 0 | |
| 52267 11 12 1 0 0 0 | |
| 52268 11 29 1 0 0 0 | |
| 52269 11 30 1 0 0 0 | |
| 52270 12 13 1 0 0 0 | |
| 52271 12 31 1 0 0 0 | |
| 52272 13 14 2 0 0 0 | |
| 52273 13 18 1 0 0 0 | |
| 52274 14 15 1 0 0 0 | |
| 52275 14 32 1 0 0 0 | |
| 52276 15 16 2 0 0 0 | |
| 52277 15 21 1 0 0 0 | |
| 52278 16 17 1 0 0 0 | |
| 52279 16 25 1 0 0 0 | |
| 52280 17 18 2 0 0 0 | |
| 52281 17 23 1 0 0 0 | |
| 52282 18 33 1 0 0 0 | |
| 52283 19 34 1 0 0 0 | |
| 52284 19 35 1 0 0 0 | |
| 52285 20 36 1 0 0 0 | |
| 52286 20 37 1 0 0 0 | |
| 52287 21 22 1 0 0 0 | |
| 52288 22 38 1 0 0 0 | |
| 52289 22 39 1 0 0 0 | |
| 52290 22 40 1 0 0 0 | |
| 52291 23 24 1 0 0 0 | |
| 52292 24 41 1 0 0 0 | |
| 52293 24 42 1 0 0 0 | |
| 52294 24 43 1 0 0 0 | |
| 52295 25 26 1 0 0 0 | |
| 52296 26 44 1 0 0 0 | |
| 52297 26 45 1 0 0 0 | |
| 52298 26 46 1 0 0 0 | |
| 52299 27 47 1 0 0 0 | |
| 52300 27 48 1 0 0 0 | |
| 52301 27 49 1 0 0 0 | |
| 52302 M END | |
| 52303 > <Name> | |
| 52304 9-13q | |
| 52305 | |
| 52306 > <Family> | |
| 52307 J.1 | |
| 52308 | |
| 52309 > <PC_uM> | |
| 52310 0.013000 | |
| 52311 | |
| 52312 > <TG_uM> | |
| 52313 0.002700 | |
| 52314 | |
| 52315 > <RL_uM> | |
| 52316 0.005400 | |
| 52317 | |
| 52318 > <set> | |
| 52319 0 | |
| 52320 | |
| 52321 $$$$ | |
| 52322 9-13r | |
| 52323 Cerius2 12180216033D 1 1.00000 | |
| 52324 Structure written by MMmdl. | |
| 52325 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 52326 -5.3457 -0.7877 -0.7707 N 0 0 0 0 0 0 | |
| 52327 -5.3085 -2.0079 -0.2580 C 0 0 0 0 0 0 | |
| 52328 -4.2655 -2.5131 0.3819 N 0 0 0 0 0 0 | |
| 52329 -3.1873 -1.7592 0.5171 C 0 0 0 0 0 0 | |
| 52330 -3.0778 -0.4553 0.0191 C 0 0 0 0 0 0 | |
| 52331 -4.2532 -0.0207 -0.6336 C 0 0 0 0 0 0 | |
| 52332 -2.1994 -2.3540 1.1773 N 0 0 0 0 0 0 | |
| 52333 -1.0466 -1.6819 1.3909 C 0 0 0 0 0 0 | |
| 52334 -0.8000 -0.3876 0.9641 C 0 0 0 0 0 0 | |
| 52335 -1.8273 0.2475 0.2378 C 0 0 0 0 0 0 | |
| 52336 0.5440 0.2297 1.2860 C 0 0 0 0 0 0 | |
| 52337 1.4066 0.1690 0.1204 N 0 0 0 0 0 0 | |
| 52338 2.7076 0.6430 0.0382 C 0 0 0 0 0 0 | |
| 52339 3.3649 0.4519 -1.1950 C 0 0 0 0 0 0 | |
| 52340 4.6835 0.8752 -1.4223 C 0 0 0 0 0 0 | |
| 52341 5.3588 1.5299 -0.3919 C 0 0 0 0 0 0 | |
| 52342 4.7360 1.7350 0.8414 C 0 0 0 0 0 0 | |
| 52343 3.4213 1.2975 1.0706 C 0 0 0 0 0 0 | |
| 52344 -4.3951 1.2401 -1.1949 N 0 0 0 0 0 0 | |
| 52345 -6.4121 -2.7909 -0.3985 N 0 0 0 0 0 0 | |
| 52346 5.3356 0.6617 -2.7636 C 0 0 0 0 0 0 | |
| 52347 5.0946 1.6860 -3.6370 F 0 0 0 0 0 0 | |
| 52348 4.9130 -0.4712 -3.4038 F 0 0 0 0 0 0 | |
| 52349 6.6976 0.5491 -2.7000 F 0 0 0 0 0 0 | |
| 52350 -1.6192 1.6434 -0.2979 C 0 0 0 0 0 0 | |
| 52351 2.7755 1.4784 2.2684 O 0 0 0 0 0 0 | |
| 52352 3.4798 2.1376 3.3184 C 0 0 0 0 0 0 | |
| 52353 -0.2924 -2.2448 1.9399 H 0 0 0 0 0 0 | |
| 52354 1.0009 -0.3189 2.1192 H 0 0 0 0 0 0 | |
| 52355 0.3899 1.2594 1.6280 H 0 0 0 0 0 0 | |
| 52356 1.0179 -0.2905 -0.7011 H 0 0 0 0 0 0 | |
| 52357 2.8336 -0.0447 -2.0090 H 0 0 0 0 0 0 | |
| 52358 6.3789 1.8857 -0.5387 H 0 0 0 0 0 0 | |
| 52359 5.3137 2.2473 1.6072 H 0 0 0 0 0 0 | |
| 52360 -4.3403 2.0101 -0.5324 H 0 0 0 0 0 0 | |
| 52361 -3.7990 1.4199 -1.9991 H 0 0 0 0 0 0 | |
| 52362 -6.4137 -3.7303 -0.0284 H 0 0 0 0 0 0 | |
| 52363 -7.2177 -2.4312 -0.8902 H 0 0 0 0 0 0 | |
| 52364 -2.2999 2.3438 0.1943 H 0 0 0 0 0 0 | |
| 52365 -1.7664 1.6594 -1.3819 H 0 0 0 0 0 0 | |
| 52366 -0.6091 2.0252 -0.1372 H 0 0 0 0 0 0 | |
| 52367 2.8084 2.1969 4.1803 H 0 0 0 0 0 0 | |
| 52368 3.7453 3.1611 3.0343 H 0 0 0 0 0 0 | |
| 52369 4.3612 1.5637 3.6226 H 0 0 0 0 0 0 | |
| 52370 1 2 2 0 0 0 | |
| 52371 1 6 1 0 0 0 | |
| 52372 2 3 1 0 0 0 | |
| 52373 2 20 1 0 0 0 | |
| 52374 3 4 2 0 0 0 | |
| 52375 4 5 1 0 0 0 | |
| 52376 4 7 1 0 0 0 | |
| 52377 5 6 2 0 0 0 | |
| 52378 5 10 1 0 0 0 | |
| 52379 6 19 1 0 0 0 | |
| 52380 7 8 2 0 0 0 | |
| 52381 8 9 1 0 0 0 | |
| 52382 8 28 1 0 0 0 | |
| 52383 9 10 2 0 0 0 | |
| 52384 9 11 1 0 0 0 | |
| 52385 10 25 1 0 0 0 | |
| 52386 11 12 1 0 0 0 | |
| 52387 11 29 1 0 0 0 | |
| 52388 11 30 1 0 0 0 | |
| 52389 12 13 1 0 0 0 | |
| 52390 12 31 1 0 0 0 | |
| 52391 13 14 2 0 0 0 | |
| 52392 13 18 1 0 0 0 | |
| 52393 14 15 1 0 0 0 | |
| 52394 14 32 1 0 0 0 | |
| 52395 15 16 2 0 0 0 | |
| 52396 15 21 1 0 0 0 | |
| 52397 16 17 1 0 0 0 | |
| 52398 16 33 1 0 0 0 | |
| 52399 17 18 2 0 0 0 | |
| 52400 17 34 1 0 0 0 | |
| 52401 18 26 1 0 0 0 | |
| 52402 19 35 1 0 0 0 | |
| 52403 19 36 1 0 0 0 | |
| 52404 20 37 1 0 0 0 | |
| 52405 20 38 1 0 0 0 | |
| 52406 21 22 1 0 0 0 | |
| 52407 21 23 1 0 0 0 | |
| 52408 21 24 1 0 0 0 | |
| 52409 25 39 1 0 0 0 | |
| 52410 25 40 1 0 0 0 | |
| 52411 25 41 1 0 0 0 | |
| 52412 26 27 1 0 0 0 | |
| 52413 27 42 1 0 0 0 | |
| 52414 27 43 1 0 0 0 | |
| 52415 27 44 1 0 0 0 | |
| 52416 M END | |
| 52417 > <Name> | |
| 52418 9-13r | |
| 52419 | |
| 52420 > <Family> | |
| 52421 J.1 | |
| 52422 | |
| 52423 > <PC_uM> | |
| 52424 0.044000 | |
| 52425 | |
| 52426 > <TG_uM> | |
| 52427 0.022000 | |
| 52428 | |
| 52429 > <RL_uM> | |
| 52430 0.020000 | |
| 52431 | |
| 52432 > <set> | |
| 52433 1 | |
| 52434 | |
| 52435 $$$$ | |
| 52436 9-13s | |
| 52437 Cerius2 12180216033D 1 1.00000 | |
| 52438 Structure written by MMmdl. | |
| 52439 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 52440 -5.2111 -1.9368 0.9670 N 0 0 0 0 0 0 | |
| 52441 -5.2077 -2.9392 0.1015 C 0 0 0 0 0 0 | |
| 52442 -4.1179 -3.4116 -0.4827 N 0 0 0 0 0 0 | |
| 52443 -2.9560 -2.8528 -0.1900 C 0 0 0 0 0 0 | |
| 52444 -2.8047 -1.7865 0.7046 C 0 0 0 0 0 0 | |
| 52445 -4.0325 -1.3684 1.2660 C 0 0 0 0 0 0 | |
| 52446 -1.9256 -3.3977 -0.8282 N 0 0 0 0 0 0 | |
| 52447 -0.6823 -2.9150 -0.6122 C 0 0 0 0 0 0 | |
| 52448 -0.3826 -1.8727 0.2487 C 0 0 0 0 0 0 | |
| 52449 -1.4651 -1.2766 0.9259 C 0 0 0 0 0 0 | |
| 52450 1.0609 -1.4442 0.3790 C 0 0 0 0 0 0 | |
| 52451 1.2848 -0.2129 -0.3589 N 0 0 0 0 0 0 | |
| 52452 2.4882 0.4619 -0.4125 C 0 0 0 0 0 0 | |
| 52453 2.5590 1.6481 -1.1568 C 0 0 0 0 0 0 | |
| 52454 3.7447 2.3940 -1.2506 C 0 0 0 0 0 0 | |
| 52455 4.8876 1.9243 -0.5931 C 0 0 0 0 0 0 | |
| 52456 4.8462 0.7471 0.1558 C 0 0 0 0 0 0 | |
| 52457 3.6493 0.0272 0.2429 C 0 0 0 0 0 0 | |
| 52458 -4.1417 -0.3317 2.1815 N 0 0 0 0 0 0 | |
| 52459 -6.3992 -3.5198 -0.2059 N 0 0 0 0 0 0 | |
| 52460 3.7944 3.6512 -2.0768 C 0 0 0 0 0 0 | |
| 52461 4.7173 4.5604 -1.6368 F 0 0 0 0 0 0 | |
| 52462 2.6087 4.3329 -2.1096 F 0 0 0 0 0 0 | |
| 52463 4.1137 3.4120 -3.3847 F 0 0 0 0 0 0 | |
| 52464 6.0329 0.4094 0.7483 O 0 0 0 0 0 0 | |
| 52465 6.0507 -0.7884 1.5232 C 0 0 0 0 0 0 | |
| 52466 -1.2214 -0.1216 1.8670 C 0 0 0 0 0 0 | |
| 52467 0.1009 -3.4151 -1.1812 H 0 0 0 0 0 0 | |
| 52468 1.7186 -2.2318 -0.0104 H 0 0 0 0 0 0 | |
| 52469 1.3128 -1.3301 1.4399 H 0 0 0 0 0 0 | |
| 52470 0.4934 0.1641 -0.8771 H 0 0 0 0 0 0 | |
| 52471 1.6702 2.0055 -1.6785 H 0 0 0 0 0 0 | |
| 52472 5.8215 2.4817 -0.6640 H 0 0 0 0 0 0 | |
| 52473 3.6117 -0.8884 0.8240 H 0 0 0 0 0 0 | |
| 52474 -3.6815 -0.4982 3.0731 H 0 0 0 0 0 0 | |
| 52475 -3.8930 0.5858 1.8203 H 0 0 0 0 0 0 | |
| 52476 -6.4313 -4.2863 -0.8619 H 0 0 0 0 0 0 | |
| 52477 -7.2464 -3.1798 0.2250 H 0 0 0 0 0 0 | |
| 52478 7.0627 -0.9124 1.9203 H 0 0 0 0 0 0 | |
| 52479 5.8263 -1.6618 0.9021 H 0 0 0 0 0 0 | |
| 52480 5.3646 -0.7168 2.3735 H 0 0 0 0 0 0 | |
| 52481 -0.1729 0.1762 1.9316 H 0 0 0 0 0 0 | |
| 52482 -1.5233 -0.3907 2.8833 H 0 0 0 0 0 0 | |
| 52483 -1.7631 0.7654 1.5259 H 0 0 0 0 0 0 | |
| 52484 1 2 2 0 0 0 | |
| 52485 1 6 1 0 0 0 | |
| 52486 2 3 1 0 0 0 | |
| 52487 2 20 1 0 0 0 | |
| 52488 3 4 2 0 0 0 | |
| 52489 4 5 1 0 0 0 | |
| 52490 4 7 1 0 0 0 | |
| 52491 5 6 2 0 0 0 | |
| 52492 5 10 1 0 0 0 | |
| 52493 6 19 1 0 0 0 | |
| 52494 7 8 2 0 0 0 | |
| 52495 8 9 1 0 0 0 | |
| 52496 8 28 1 0 0 0 | |
| 52497 9 10 2 0 0 0 | |
| 52498 9 11 1 0 0 0 | |
| 52499 10 27 1 0 0 0 | |
| 52500 11 12 1 0 0 0 | |
| 52501 11 29 1 0 0 0 | |
| 52502 11 30 1 0 0 0 | |
| 52503 12 13 1 0 0 0 | |
| 52504 12 31 1 0 0 0 | |
| 52505 13 14 2 0 0 0 | |
| 52506 13 18 1 0 0 0 | |
| 52507 14 15 1 0 0 0 | |
| 52508 14 32 1 0 0 0 | |
| 52509 15 16 2 0 0 0 | |
| 52510 15 21 1 0 0 0 | |
| 52511 16 17 1 0 0 0 | |
| 52512 16 33 1 0 0 0 | |
| 52513 17 18 2 0 0 0 | |
| 52514 17 25 1 0 0 0 | |
| 52515 18 34 1 0 0 0 | |
| 52516 19 35 1 0 0 0 | |
| 52517 19 36 1 0 0 0 | |
| 52518 20 37 1 0 0 0 | |
| 52519 20 38 1 0 0 0 | |
| 52520 21 22 1 0 0 0 | |
| 52521 21 23 1 0 0 0 | |
| 52522 21 24 1 0 0 0 | |
| 52523 25 26 1 0 0 0 | |
| 52524 26 39 1 0 0 0 | |
| 52525 26 40 1 0 0 0 | |
| 52526 26 41 1 0 0 0 | |
| 52527 27 42 1 0 0 0 | |
| 52528 27 43 1 0 0 0 | |
| 52529 27 44 1 0 0 0 | |
| 52530 M END | |
| 52531 > <Name> | |
| 52532 9-13s | |
| 52533 | |
| 52534 > <Family> | |
| 52535 J.1 | |
| 52536 | |
| 52537 > <PC_uM> | |
| 52538 0.020000 | |
| 52539 | |
| 52540 > <TG_uM> | |
| 52541 0.018000 | |
| 52542 | |
| 52543 > <RL_uM> | |
| 52544 0.017000 | |
| 52545 | |
| 52546 > <set> | |
| 52547 1 | |
| 52548 | |
| 52549 $$$$ | |
| 52550 9-13t | |
| 52551 Cerius2 12180216033D 1 1.00000 | |
| 52552 Structure written by MMmdl. | |
| 52553 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 52554 -5.3883 -0.1004 1.0592 N 0 0 0 0 0 0 | |
| 52555 -5.3093 -1.3707 1.4244 C 0 0 0 0 0 0 | |
| 52556 -4.1712 -2.0094 1.6449 N 0 0 0 0 0 0 | |
| 52557 -3.0384 -1.3446 1.4923 C 0 0 0 0 0 0 | |
| 52558 -2.9646 -0.0023 1.1095 C 0 0 0 0 0 0 | |
| 52559 -4.2387 0.5752 0.9042 C 0 0 0 0 0 0 | |
| 52560 -1.9550 -2.0717 1.7376 N 0 0 0 0 0 0 | |
| 52561 -0.7315 -1.5088 1.6188 C 0 0 0 0 0 0 | |
| 52562 -0.4994 -0.1946 1.2498 C 0 0 0 0 0 0 | |
| 52563 -1.6447 0.5886 0.9822 C 0 0 0 0 0 0 | |
| 52564 0.9059 0.3676 1.1390 C 0 0 0 0 0 0 | |
| 52565 2.0795 -0.5682 1.4737 C 0 0 0 0 0 0 | |
| 52566 3.4200 0.1337 1.3367 C 0 0 0 0 0 0 | |
| 52567 3.9747 0.7048 2.4968 C 0 0 0 0 0 0 | |
| 52568 5.1920 1.3746 2.4499 C 0 0 0 0 0 0 | |
| 52569 5.8734 1.4886 1.2421 C 0 0 0 0 0 0 | |
| 52570 5.3477 0.9387 0.0643 C 0 0 0 0 0 0 | |
| 52571 4.1054 0.2521 0.0938 C 0 0 0 0 0 0 | |
| 52572 -4.4285 1.8954 0.5225 N 0 0 0 0 0 0 | |
| 52573 -6.4704 -2.0618 1.5835 N 0 0 0 0 0 0 | |
| 52574 6.0520 1.0707 -1.1440 C 0 0 0 0 0 0 | |
| 52575 5.5505 0.5376 -2.3298 C 0 0 0 0 0 0 | |
| 52576 4.3361 -0.1342 -2.3219 C 0 0 0 0 0 0 | |
| 52577 3.6239 -0.2749 -1.1277 C 0 0 0 0 0 0 | |
| 52578 -1.4916 2.0340 0.5671 C 0 0 0 0 0 0 | |
| 52579 0.0801 -2.1968 1.8451 H 0 0 0 0 0 0 | |
| 52580 0.9701 1.2357 1.8087 H 0 0 0 0 0 0 | |
| 52581 1.0379 0.7306 0.1118 H 0 0 0 0 0 0 | |
| 52582 2.0663 -1.4660 0.8448 H 0 0 0 0 0 0 | |
| 52583 1.9770 -0.9389 2.5026 H 0 0 0 0 0 0 | |
| 52584 3.4537 0.6294 3.4513 H 0 0 0 0 0 0 | |
| 52585 5.6110 1.8099 3.3554 H 0 0 0 0 0 0 | |
| 52586 6.8261 2.0179 1.2281 H 0 0 0 0 0 0 | |
| 52587 -4.1198 2.5860 1.2023 H 0 0 0 0 0 0 | |
| 52588 -4.0781 2.1280 -0.4034 H 0 0 0 0 0 0 | |
| 52589 -6.4451 -3.0316 1.8624 H 0 0 0 0 0 0 | |
| 52590 -7.3531 -1.5990 1.4230 H 0 0 0 0 0 0 | |
| 52591 7.0067 1.5962 -1.1717 H 0 0 0 0 0 0 | |
| 52592 6.1087 0.6490 -3.2574 H 0 0 0 0 0 0 | |
| 52593 3.9372 -0.5519 -3.2447 H 0 0 0 0 0 0 | |
| 52594 2.6757 -0.8075 -1.1725 H 0 0 0 0 0 0 | |
| 52595 -1.9631 2.6908 1.3039 H 0 0 0 0 0 0 | |
| 52596 -1.9259 2.1906 -0.4244 H 0 0 0 0 0 0 | |
| 52597 -0.4530 2.3627 0.4920 H 0 0 0 0 0 0 | |
| 52598 1 2 2 0 0 0 | |
| 52599 1 6 1 0 0 0 | |
| 52600 2 3 1 0 0 0 | |
| 52601 2 20 1 0 0 0 | |
| 52602 3 4 2 0 0 0 | |
| 52603 4 5 1 0 0 0 | |
| 52604 4 7 1 0 0 0 | |
| 52605 5 6 2 0 0 0 | |
| 52606 5 10 1 0 0 0 | |
| 52607 6 19 1 0 0 0 | |
| 52608 7 8 2 0 0 0 | |
| 52609 8 9 1 0 0 0 | |
| 52610 8 26 1 0 0 0 | |
| 52611 9 10 2 0 0 0 | |
| 52612 9 11 1 0 0 0 | |
| 52613 10 25 1 0 0 0 | |
| 52614 11 12 1 0 0 0 | |
| 52615 11 27 1 0 0 0 | |
| 52616 11 28 1 0 0 0 | |
| 52617 12 13 1 0 0 0 | |
| 52618 12 29 1 0 0 0 | |
| 52619 12 30 1 0 0 0 | |
| 52620 13 14 2 0 0 0 | |
| 52621 13 18 1 0 0 0 | |
| 52622 14 15 1 0 0 0 | |
| 52623 14 31 1 0 0 0 | |
| 52624 15 16 2 0 0 0 | |
| 52625 15 32 1 0 0 0 | |
| 52626 16 17 1 0 0 0 | |
| 52627 16 33 1 0 0 0 | |
| 52628 17 18 2 0 0 0 | |
| 52629 17 21 1 0 0 0 | |
| 52630 18 24 1 0 0 0 | |
| 52631 19 34 1 0 0 0 | |
| 52632 19 35 1 0 0 0 | |
| 52633 20 36 1 0 0 0 | |
| 52634 20 37 1 0 0 0 | |
| 52635 21 22 2 0 0 0 | |
| 52636 21 38 1 0 0 0 | |
| 52637 22 23 1 0 0 0 | |
| 52638 22 39 1 0 0 0 | |
| 52639 23 24 2 0 0 0 | |
| 52640 23 40 1 0 0 0 | |
| 52641 24 41 1 0 0 0 | |
| 52642 25 42 1 0 0 0 | |
| 52643 25 43 1 0 0 0 | |
| 52644 25 44 1 0 0 0 | |
| 52645 M END | |
| 52646 > <Name> | |
| 52647 9-13t | |
| 52648 | |
| 52649 > <Family> | |
| 52650 J.1 | |
| 52651 | |
| 52652 > <PC_uM> | |
| 52653 0.064000 | |
| 52654 | |
| 52655 > <TG_uM> | |
| 52656 0.026000 | |
| 52657 | |
| 52658 > <RL_uM> | |
| 52659 0.135000 | |
| 52660 | |
| 52661 > <set> | |
| 52662 2 | |
| 52663 | |
| 52664 $$$$ | |
| 52665 9-13u | |
| 52666 Cerius2 12180216033D 1 1.00000 | |
| 52667 Structure written by MMmdl. | |
| 52668 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 52669 -5.5403 -0.5761 0.5539 N 0 0 0 0 0 0 | |
| 52670 -5.3481 -1.8467 0.8728 C 0 0 0 0 0 0 | |
| 52671 -4.1561 -2.4110 0.9844 N 0 0 0 0 0 0 | |
| 52672 -3.0858 -1.6661 0.7654 C 0 0 0 0 0 0 | |
| 52673 -3.1320 -0.3123 0.4207 C 0 0 0 0 0 0 | |
| 52674 -4.4542 0.1809 0.3313 C 0 0 0 0 0 0 | |
| 52675 -1.9405 -2.3233 0.9026 N 0 0 0 0 0 0 | |
| 52676 -0.7704 -1.6748 0.7069 C 0 0 0 0 0 0 | |
| 52677 -0.6563 -0.3385 0.3628 C 0 0 0 0 0 0 | |
| 52678 -1.8686 0.3714 0.2116 C 0 0 0 0 0 0 | |
| 52679 0.6956 0.3216 0.1611 C 0 0 0 0 0 0 | |
| 52680 1.9509 -0.5433 0.3613 C 0 0 0 0 0 0 | |
| 52681 3.2237 0.2459 0.1244 C 0 0 0 0 0 0 | |
| 52682 3.8430 0.1767 -1.1369 C 0 0 0 0 0 0 | |
| 52683 5.0093 0.8940 -1.4118 C 0 0 0 0 0 0 | |
| 52684 5.5618 1.6936 -0.4155 C 0 0 0 0 0 0 | |
| 52685 4.9523 1.7779 0.8434 C 0 0 0 0 0 0 | |
| 52686 3.7847 1.0624 1.1223 C 0 0 0 0 0 0 | |
| 52687 -4.7612 1.4937 0.0049 N 0 0 0 0 0 0 | |
| 52688 -6.4443 -2.6201 1.1000 N 0 0 0 0 0 0 | |
| 52689 3.1210 1.0886 2.3201 O 0 0 0 0 0 0 | |
| 52690 3.6465 1.9341 3.3413 C 0 0 0 0 0 0 | |
| 52691 5.5017 0.7287 -2.6765 O 0 0 0 0 0 0 | |
| 52692 6.6925 1.4451 -3.0004 C 0 0 0 0 0 0 | |
| 52693 -1.8451 1.8354 -0.1644 C 0 0 0 0 0 0 | |
| 52694 0.1006 -2.3110 0.8471 H 0 0 0 0 0 0 | |
| 52695 0.7541 1.1728 0.8517 H 0 0 0 0 0 0 | |
| 52696 0.7228 0.7205 -0.8617 H 0 0 0 0 0 0 | |
| 52697 1.9304 -1.4015 -0.3232 H 0 0 0 0 0 0 | |
| 52698 1.9742 -0.9705 1.3718 H 0 0 0 0 0 0 | |
| 52699 3.4091 -0.4464 -1.9188 H 0 0 0 0 0 0 | |
| 52700 6.4683 2.2711 -0.5778 H 0 0 0 0 0 0 | |
| 52701 5.4241 2.4183 1.5846 H 0 0 0 0 0 0 | |
| 52702 -4.4494 2.1871 0.6804 H 0 0 0 0 0 0 | |
| 52703 -4.4989 1.7732 -0.9372 H 0 0 0 0 0 0 | |
| 52704 -6.3319 -3.5928 1.3455 H 0 0 0 0 0 0 | |
| 52705 -7.3659 -2.2156 1.0224 H 0 0 0 0 0 0 | |
| 52706 2.9925 1.8461 4.2141 H 0 0 0 0 0 0 | |
| 52707 3.6423 2.9824 3.0257 H 0 0 0 0 0 0 | |
| 52708 4.6486 1.6113 3.6416 H 0 0 0 0 0 0 | |
| 52709 6.9514 1.2082 -4.0368 H 0 0 0 0 0 0 | |
| 52710 7.5270 1.1280 -2.3665 H 0 0 0 0 0 0 | |
| 52711 6.5310 2.5261 -2.9351 H 0 0 0 0 0 0 | |
| 52712 -2.3033 2.4362 0.6265 H 0 0 0 0 0 0 | |
| 52713 -2.3621 1.9897 -1.1158 H 0 0 0 0 0 0 | |
| 52714 -0.8395 2.2381 -0.3028 H 0 0 0 0 0 0 | |
| 52715 1 2 2 0 0 0 | |
| 52716 1 6 1 0 0 0 | |
| 52717 2 3 1 0 0 0 | |
| 52718 2 20 1 0 0 0 | |
| 52719 3 4 2 0 0 0 | |
| 52720 4 5 1 0 0 0 | |
| 52721 4 7 1 0 0 0 | |
| 52722 5 6 2 0 0 0 | |
| 52723 5 10 1 0 0 0 | |
| 52724 6 19 1 0 0 0 | |
| 52725 7 8 2 0 0 0 | |
| 52726 8 9 1 0 0 0 | |
| 52727 8 26 1 0 0 0 | |
| 52728 9 10 2 0 0 0 | |
| 52729 9 11 1 0 0 0 | |
| 52730 10 25 1 0 0 0 | |
| 52731 11 12 1 0 0 0 | |
| 52732 11 27 1 0 0 0 | |
| 52733 11 28 1 0 0 0 | |
| 52734 12 13 1 0 0 0 | |
| 52735 12 29 1 0 0 0 | |
| 52736 12 30 1 0 0 0 | |
| 52737 13 14 2 0 0 0 | |
| 52738 13 18 1 0 0 0 | |
| 52739 14 15 1 0 0 0 | |
| 52740 14 31 1 0 0 0 | |
| 52741 15 16 2 0 0 0 | |
| 52742 15 23 1 0 0 0 | |
| 52743 16 17 1 0 0 0 | |
| 52744 16 32 1 0 0 0 | |
| 52745 17 18 2 0 0 0 | |
| 52746 17 33 1 0 0 0 | |
| 52747 18 21 1 0 0 0 | |
| 52748 19 34 1 0 0 0 | |
| 52749 19 35 1 0 0 0 | |
| 52750 20 36 1 0 0 0 | |
| 52751 20 37 1 0 0 0 | |
| 52752 21 22 1 0 0 0 | |
| 52753 22 38 1 0 0 0 | |
| 52754 22 39 1 0 0 0 | |
| 52755 22 40 1 0 0 0 | |
| 52756 23 24 1 0 0 0 | |
| 52757 24 41 1 0 0 0 | |
| 52758 24 42 1 0 0 0 | |
| 52759 24 43 1 0 0 0 | |
| 52760 25 44 1 0 0 0 | |
| 52761 25 45 1 0 0 0 | |
| 52762 25 46 1 0 0 0 | |
| 52763 M END | |
| 52764 > <Name> | |
| 52765 9-13u | |
| 52766 | |
| 52767 > <Family> | |
| 52768 J.1 | |
| 52769 | |
| 52770 > <PC_uM> | |
| 52771 0.340000 | |
| 52772 | |
| 52773 > <TG_uM> | |
| 52774 0.007900 | |
| 52775 | |
| 52776 > <RL_uM> | |
| 52777 0.770000 | |
| 52778 | |
| 52779 > <set> | |
| 52780 1 | |
| 52781 | |
| 52782 $$$$ | |
| 52783 9-14a | |
| 52784 Cerius2 12180216033D 1 1.00000 | |
| 52785 Structure written by MMmdl. | |
| 52786 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 52787 -4.6710 -1.9473 0.7243 N 0 0 0 0 0 0 | |
| 52788 -4.4793 -3.2265 0.4404 C 0 0 0 0 0 0 | |
| 52789 -3.2881 -3.7796 0.2755 N 0 0 0 0 0 0 | |
| 52790 -2.2176 -3.0133 0.3970 C 0 0 0 0 0 0 | |
| 52791 -2.2646 -1.6448 0.6893 C 0 0 0 0 0 0 | |
| 52792 -3.5854 -1.1679 0.8500 C 0 0 0 0 0 0 | |
| 52793 -1.0731 -3.6633 0.2149 N 0 0 0 0 0 0 | |
| 52794 0.0937 -2.9905 0.3203 C 0 0 0 0 0 0 | |
| 52795 0.2001 -1.6414 0.6153 C 0 0 0 0 0 0 | |
| 52796 -1.0050 -0.9318 0.7875 C 0 0 0 0 0 0 | |
| 52797 1.5839 -1.0387 0.6981 C 0 0 0 0 0 0 | |
| 52798 1.9162 -0.3996 -0.5702 N 0 0 0 0 0 0 | |
| 52799 3.1402 0.2607 -0.6777 C 0 0 0 0 0 0 | |
| 52800 3.1281 1.6648 -0.7571 C 0 0 0 0 0 0 | |
| 52801 4.3120 2.4145 -0.7942 C 0 0 0 0 0 0 | |
| 52802 5.5341 1.7480 -0.7161 C 0 0 0 0 0 0 | |
| 52803 5.5676 0.3557 -0.6385 C 0 0 0 0 0 0 | |
| 52804 4.3812 -0.4004 -0.6335 C 0 0 0 0 0 0 | |
| 52805 -3.8914 0.1510 1.1525 N 0 0 0 0 0 0 | |
| 52806 -5.5755 -4.0222 0.3113 N 0 0 0 0 0 0 | |
| 52807 4.5050 -1.8998 -0.5828 C 0 0 0 0 0 0 | |
| 52808 4.2609 3.9133 -0.8437 C 0 0 0 0 0 0 | |
| 52809 -0.9754 0.5500 1.0739 C 0 0 0 0 0 0 | |
| 52810 0.9825 -3.5976 0.1510 H 0 0 0 0 0 0 | |
| 52811 2.3017 -1.8284 0.9438 H 0 0 0 0 0 0 | |
| 52812 1.6390 -0.3260 1.5295 H 0 0 0 0 0 0 | |
| 52813 1.1300 0.0724 -1.0169 H 0 0 0 0 0 0 | |
| 52814 2.1718 2.1882 -0.7761 H 0 0 0 0 0 0 | |
| 52815 6.4702 2.3050 -0.7173 H 0 0 0 0 0 0 | |
| 52816 6.5351 -0.1441 -0.5889 H 0 0 0 0 0 0 | |
| 52817 -3.5495 0.4739 2.0543 H 0 0 0 0 0 0 | |
| 52818 -3.6596 0.8219 0.4243 H 0 0 0 0 0 0 | |
| 52819 -5.4638 -5.0018 0.0956 H 0 0 0 0 0 0 | |
| 52820 -6.4965 -3.6269 0.4321 H 0 0 0 0 0 0 | |
| 52821 5.4092 -2.2317 -1.1050 H 0 0 0 0 0 0 | |
| 52822 3.6616 -2.3892 -1.0801 H 0 0 0 0 0 0 | |
| 52823 4.5608 -2.2384 0.4561 H 0 0 0 0 0 0 | |
| 52824 4.1978 4.3192 0.1705 H 0 0 0 0 0 0 | |
| 52825 3.3929 4.2546 -1.4176 H 0 0 0 0 0 0 | |
| 52826 5.1529 4.3193 -1.3323 H 0 0 0 0 0 0 | |
| 52827 -1.3765 0.7515 2.0714 H 0 0 0 0 0 0 | |
| 52828 -1.5418 1.0947 0.3132 H 0 0 0 0 0 0 | |
| 52829 0.0282 0.9791 1.0499 H 0 0 0 0 0 0 | |
| 52830 1 2 2 0 0 0 | |
| 52831 1 6 1 0 0 0 | |
| 52832 2 3 1 0 0 0 | |
| 52833 2 20 1 0 0 0 | |
| 52834 3 4 2 0 0 0 | |
| 52835 4 5 1 0 0 0 | |
| 52836 4 7 1 0 0 0 | |
| 52837 5 6 2 0 0 0 | |
| 52838 5 10 1 0 0 0 | |
| 52839 6 19 1 0 0 0 | |
| 52840 7 8 2 0 0 0 | |
| 52841 8 9 1 0 0 0 | |
| 52842 8 24 1 0 0 0 | |
| 52843 9 10 2 0 0 0 | |
| 52844 9 11 1 0 0 0 | |
| 52845 10 23 1 0 0 0 | |
| 52846 11 12 1 0 0 0 | |
| 52847 11 25 1 0 0 0 | |
| 52848 11 26 1 0 0 0 | |
| 52849 12 13 1 0 0 0 | |
| 52850 12 27 1 0 0 0 | |
| 52851 13 14 2 0 0 0 | |
| 52852 13 18 1 0 0 0 | |
| 52853 14 15 1 0 0 0 | |
| 52854 14 28 1 0 0 0 | |
| 52855 15 16 2 0 0 0 | |
| 52856 15 22 1 0 0 0 | |
| 52857 16 17 1 0 0 0 | |
| 52858 16 29 1 0 0 0 | |
| 52859 17 18 2 0 0 0 | |
| 52860 17 30 1 0 0 0 | |
| 52861 18 21 1 0 0 0 | |
| 52862 19 31 1 0 0 0 | |
| 52863 19 32 1 0 0 0 | |
| 52864 20 33 1 0 0 0 | |
| 52865 20 34 1 0 0 0 | |
| 52866 21 35 1 0 0 0 | |
| 52867 21 36 1 0 0 0 | |
| 52868 21 37 1 0 0 0 | |
| 52869 22 38 1 0 0 0 | |
| 52870 22 39 1 0 0 0 | |
| 52871 22 40 1 0 0 0 | |
| 52872 23 41 1 0 0 0 | |
| 52873 23 42 1 0 0 0 | |
| 52874 23 43 1 0 0 0 | |
| 52875 M END | |
| 52876 > <Name> | |
| 52877 9-14a | |
| 52878 | |
| 52879 > <Family> | |
| 52880 J.1 | |
| 52881 | |
| 52882 > <PC_uM> | |
| 52883 0.030000 | |
| 52884 | |
| 52885 > <TG_uM> | |
| 52886 0.016000 | |
| 52887 | |
| 52888 > <RL_uM> | |
| 52889 0.120000 | |
| 52890 | |
| 52891 > <set> | |
| 52892 1 | |
| 52893 | |
| 52894 $$$$ | |
| 52895 9-14b | |
| 52896 Cerius2 12180216033D 1 1.00000 | |
| 52897 Structure written by MMmdl. | |
| 52898 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 52899 -5.2194 -1.9138 0.6867 N 0 0 0 0 0 0 | |
| 52900 -5.0255 -3.1917 0.3986 C 0 0 0 0 0 0 | |
| 52901 -3.8330 -3.7440 0.2401 N 0 0 0 0 0 0 | |
| 52902 -2.7635 -2.9783 0.3729 C 0 0 0 0 0 0 | |
| 52903 -2.8129 -1.6110 0.6708 C 0 0 0 0 0 0 | |
| 52904 -4.1348 -1.1348 0.8237 C 0 0 0 0 0 0 | |
| 52905 -1.6176 -3.6274 0.1967 N 0 0 0 0 0 0 | |
| 52906 -0.4517 -2.9550 0.3139 C 0 0 0 0 0 0 | |
| 52907 -0.3478 -1.6072 0.6156 C 0 0 0 0 0 0 | |
| 52908 -1.5541 -0.8984 0.7814 C 0 0 0 0 0 0 | |
| 52909 1.0353 -1.0047 0.7120 C 0 0 0 0 0 0 | |
| 52910 1.3767 -0.3575 -0.5497 N 0 0 0 0 0 0 | |
| 52911 2.5896 0.3208 -0.6455 C 0 0 0 0 0 0 | |
| 52912 2.5560 1.7201 -0.7558 C 0 0 0 0 0 0 | |
| 52913 3.7271 2.4866 -0.7770 C 0 0 0 0 0 0 | |
| 52914 4.9650 1.8634 -0.6779 C 0 0 0 0 0 0 | |
| 52915 5.0143 0.4719 -0.5696 C 0 0 0 0 0 0 | |
| 52916 3.8422 -0.3113 -0.5653 C 0 0 0 0 0 0 | |
| 52917 -4.4432 0.1827 1.1295 N 0 0 0 0 0 0 | |
| 52918 -6.1207 -3.9867 0.2582 N 0 0 0 0 0 0 | |
| 52919 3.9992 -1.8059 -0.4821 C 0 0 0 0 0 0 | |
| 52920 -1.5266 0.5822 1.0742 C 0 0 0 0 0 0 | |
| 52921 6.1824 2.4854 -0.6766 O 0 0 0 0 0 0 | |
| 52922 6.1756 3.9081 -0.7874 C 0 0 0 0 0 0 | |
| 52923 0.4383 -3.5615 0.1488 H 0 0 0 0 0 0 | |
| 52924 1.7509 -1.7964 0.9574 H 0 0 0 0 0 0 | |
| 52925 1.0841 -0.2975 1.5484 H 0 0 0 0 0 0 | |
| 52926 0.5886 0.0964 -1.0118 H 0 0 0 0 0 0 | |
| 52927 1.5983 2.2371 -0.8116 H 0 0 0 0 0 0 | |
| 52928 3.6266 3.5650 -0.8619 H 0 0 0 0 0 0 | |
| 52929 5.9863 -0.0164 -0.4969 H 0 0 0 0 0 0 | |
| 52930 -4.1076 0.5020 2.0350 H 0 0 0 0 0 0 | |
| 52931 -4.2067 0.8567 0.4056 H 0 0 0 0 0 0 | |
| 52932 -6.0075 -4.9655 0.0391 H 0 0 0 0 0 0 | |
| 52933 -7.0425 -3.5919 0.3740 H 0 0 0 0 0 0 | |
| 52934 4.9236 -2.1270 -0.9751 H 0 0 0 0 0 0 | |
| 52935 3.1803 -2.3239 -0.9911 H 0 0 0 0 0 0 | |
| 52936 4.0370 -2.1233 0.5642 H 0 0 0 0 0 0 | |
| 52937 -1.9340 0.7795 2.0699 H 0 0 0 0 0 0 | |
| 52938 -2.0883 1.1300 0.3122 H 0 0 0 0 0 0 | |
| 52939 -0.5229 1.0116 1.0581 H 0 0 0 0 0 0 | |
| 52940 7.2157 4.2475 -0.7718 H 0 0 0 0 0 0 | |
| 52941 5.6615 4.3663 0.0638 H 0 0 0 0 0 0 | |
| 52942 5.7343 4.2263 -1.7376 H 0 0 0 0 0 0 | |
| 52943 1 2 2 0 0 0 | |
| 52944 1 6 1 0 0 0 | |
| 52945 2 3 1 0 0 0 | |
| 52946 2 20 1 0 0 0 | |
| 52947 3 4 2 0 0 0 | |
| 52948 4 5 1 0 0 0 | |
| 52949 4 7 1 0 0 0 | |
| 52950 5 6 2 0 0 0 | |
| 52951 5 10 1 0 0 0 | |
| 52952 6 19 1 0 0 0 | |
| 52953 7 8 2 0 0 0 | |
| 52954 8 9 1 0 0 0 | |
| 52955 8 25 1 0 0 0 | |
| 52956 9 10 2 0 0 0 | |
| 52957 9 11 1 0 0 0 | |
| 52958 10 22 1 0 0 0 | |
| 52959 11 12 1 0 0 0 | |
| 52960 11 26 1 0 0 0 | |
| 52961 11 27 1 0 0 0 | |
| 52962 12 13 1 0 0 0 | |
| 52963 12 28 1 0 0 0 | |
| 52964 13 14 2 0 0 0 | |
| 52965 13 18 1 0 0 0 | |
| 52966 14 15 1 0 0 0 | |
| 52967 14 29 1 0 0 0 | |
| 52968 15 16 2 0 0 0 | |
| 52969 15 30 1 0 0 0 | |
| 52970 16 17 1 0 0 0 | |
| 52971 16 23 1 0 0 0 | |
| 52972 17 18 2 0 0 0 | |
| 52973 17 31 1 0 0 0 | |
| 52974 18 21 1 0 0 0 | |
| 52975 19 32 1 0 0 0 | |
| 52976 19 33 1 0 0 0 | |
| 52977 20 34 1 0 0 0 | |
| 52978 20 35 1 0 0 0 | |
| 52979 21 36 1 0 0 0 | |
| 52980 21 37 1 0 0 0 | |
| 52981 21 38 1 0 0 0 | |
| 52982 22 39 1 0 0 0 | |
| 52983 22 40 1 0 0 0 | |
| 52984 22 41 1 0 0 0 | |
| 52985 23 24 1 0 0 0 | |
| 52986 24 42 1 0 0 0 | |
| 52987 24 43 1 0 0 0 | |
| 52988 24 44 1 0 0 0 | |
| 52989 M END | |
| 52990 > <Name> | |
| 52991 9-14b | |
| 52992 | |
| 52993 > <Family> | |
| 52994 J.1 | |
| 52995 | |
| 52996 > <PC_uM> | |
| 52997 0.170000 | |
| 52998 | |
| 52999 > <TG_uM> | |
| 53000 0.007200 | |
| 53001 | |
| 53002 > <RL_uM> | |
| 53003 0.029000 | |
| 53004 | |
| 53005 > <set> | |
| 53006 1 | |
| 53007 | |
| 53008 $$$$ | |
| 53009 9-14c | |
| 53010 Cerius2 12180216033D 1 1.00000 | |
| 53011 Structure written by MMmdl. | |
| 53012 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 53013 -5.2270 -0.8056 -0.8804 N 0 0 0 0 0 0 | |
| 53014 -5.1978 -2.0142 -0.3401 C 0 0 0 0 0 0 | |
| 53015 -4.1643 -2.5046 0.3260 N 0 0 0 0 0 0 | |
| 53016 -3.0885 -1.7483 0.4622 C 0 0 0 0 0 0 | |
| 53017 -2.9721 -0.4541 -0.0589 C 0 0 0 0 0 0 | |
| 53018 -4.1360 -0.0359 -0.7432 C 0 0 0 0 0 0 | |
| 53019 -2.1094 -2.3303 1.1471 N 0 0 0 0 0 0 | |
| 53020 -0.9564 -1.6576 1.3560 C 0 0 0 0 0 0 | |
| 53021 -0.7036 -0.3725 0.9060 C 0 0 0 0 0 0 | |
| 53022 -1.7263 0.2539 0.1656 C 0 0 0 0 0 0 | |
| 53023 0.6439 0.2443 1.2168 C 0 0 0 0 0 0 | |
| 53024 1.4980 0.1771 0.0455 N 0 0 0 0 0 0 | |
| 53025 2.8005 0.6459 -0.0501 C 0 0 0 0 0 0 | |
| 53026 3.4470 0.4514 -1.2889 C 0 0 0 0 0 0 | |
| 53027 4.7659 0.8634 -1.5223 C 0 0 0 0 0 0 | |
| 53028 5.4546 1.5139 -0.5026 C 0 0 0 0 0 0 | |
| 53029 4.8439 1.7222 0.7359 C 0 0 0 0 0 0 | |
| 53030 3.5286 1.2926 0.9762 C 0 0 0 0 0 0 | |
| 53031 -4.2683 1.2110 -1.3366 N 0 0 0 0 0 0 | |
| 53032 -6.2999 -2.8003 -0.4777 N 0 0 0 0 0 0 | |
| 53033 -1.5171 1.6449 -0.3831 C 0 0 0 0 0 0 | |
| 53034 2.8943 1.4750 2.1804 O 0 0 0 0 0 0 | |
| 53035 3.6202 2.1055 3.2327 C 0 0 0 0 0 0 | |
| 53036 5.4009 0.6602 -2.8662 C 0 0 0 0 0 0 | |
| 53037 -0.2067 -2.2114 1.9200 H 0 0 0 0 0 0 | |
| 53038 1.1068 -0.3009 2.0486 H 0 0 0 0 0 0 | |
| 53039 0.4947 1.2757 1.5550 H 0 0 0 0 0 0 | |
| 53040 1.0942 -0.2605 -0.7805 H 0 0 0 0 0 0 | |
| 53041 2.9060 -0.0406 -2.0983 H 0 0 0 0 0 0 | |
| 53042 6.4744 1.8640 -0.6588 H 0 0 0 0 0 0 | |
| 53043 5.4308 2.2308 1.4963 H 0 0 0 0 0 0 | |
| 53044 -4.2452 1.9959 -0.6902 H 0 0 0 0 0 0 | |
| 53045 -3.6446 1.3798 -2.1219 H 0 0 0 0 0 0 | |
| 53046 -6.3104 -3.7272 -0.0784 H 0 0 0 0 0 0 | |
| 53047 -7.1030 -2.4516 -0.9805 H 0 0 0 0 0 0 | |
| 53048 -2.2299 2.3410 0.0681 H 0 0 0 0 0 0 | |
| 53049 -1.6181 1.6416 -1.4722 H 0 0 0 0 0 0 | |
| 53050 -0.5234 2.0498 -0.1811 H 0 0 0 0 0 0 | |
| 53051 2.9658 2.1461 4.1088 H 0 0 0 0 0 0 | |
| 53052 3.8838 3.1342 2.9666 H 0 0 0 0 0 0 | |
| 53053 4.5053 1.5221 3.5062 H 0 0 0 0 0 0 | |
| 53054 5.1833 1.5134 -3.5159 H 0 0 0 0 0 0 | |
| 53055 5.0257 -0.2522 -3.3418 H 0 0 0 0 0 0 | |
| 53056 6.4868 0.5540 -2.7726 H 0 0 0 0 0 0 | |
| 53057 1 2 2 0 0 0 | |
| 53058 1 6 1 0 0 0 | |
| 53059 2 3 1 0 0 0 | |
| 53060 2 20 1 0 0 0 | |
| 53061 3 4 2 0 0 0 | |
| 53062 4 5 1 0 0 0 | |
| 53063 4 7 1 0 0 0 | |
| 53064 5 6 2 0 0 0 | |
| 53065 5 10 1 0 0 0 | |
| 53066 6 19 1 0 0 0 | |
| 53067 7 8 2 0 0 0 | |
| 53068 8 9 1 0 0 0 | |
| 53069 8 25 1 0 0 0 | |
| 53070 9 10 2 0 0 0 | |
| 53071 9 11 1 0 0 0 | |
| 53072 10 21 1 0 0 0 | |
| 53073 11 12 1 0 0 0 | |
| 53074 11 26 1 0 0 0 | |
| 53075 11 27 1 0 0 0 | |
| 53076 12 13 1 0 0 0 | |
| 53077 12 28 1 0 0 0 | |
| 53078 13 14 2 0 0 0 | |
| 53079 13 18 1 0 0 0 | |
| 53080 14 15 1 0 0 0 | |
| 53081 14 29 1 0 0 0 | |
| 53082 15 16 2 0 0 0 | |
| 53083 15 24 1 0 0 0 | |
| 53084 16 17 1 0 0 0 | |
| 53085 16 30 1 0 0 0 | |
| 53086 17 18 2 0 0 0 | |
| 53087 17 31 1 0 0 0 | |
| 53088 18 22 1 0 0 0 | |
| 53089 19 32 1 0 0 0 | |
| 53090 19 33 1 0 0 0 | |
| 53091 20 34 1 0 0 0 | |
| 53092 20 35 1 0 0 0 | |
| 53093 21 36 1 0 0 0 | |
| 53094 21 37 1 0 0 0 | |
| 53095 21 38 1 0 0 0 | |
| 53096 22 23 1 0 0 0 | |
| 53097 23 39 1 0 0 0 | |
| 53098 23 40 1 0 0 0 | |
| 53099 23 41 1 0 0 0 | |
| 53100 24 42 1 0 0 0 | |
| 53101 24 43 1 0 0 0 | |
| 53102 24 44 1 0 0 0 | |
| 53103 M END | |
| 53104 > <Name> | |
| 53105 9-14c | |
| 53106 | |
| 53107 > <Family> | |
| 53108 J.1 | |
| 53109 | |
| 53110 > <PC_uM> | |
| 53111 0.068000 | |
| 53112 | |
| 53113 > <TG_uM> | |
| 53114 0.015000 | |
| 53115 | |
| 53116 > <RL_uM> | |
| 53117 0.160000 | |
| 53118 | |
| 53119 > <set> | |
| 53120 0 | |
| 53121 | |
| 53122 $$$$ | |
| 53123 9-14d | |
| 53124 Cerius2 12180216033D 1 1.00000 | |
| 53125 Structure written by MMmdl. | |
| 53126 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 53127 -5.8435 -0.4196 -1.6018 N 0 0 0 0 0 0 | |
| 53128 -5.7696 -1.7334 -1.4521 C 0 0 0 0 0 0 | |
| 53129 -4.6874 -2.3732 -1.0368 N 0 0 0 0 0 0 | |
| 53130 -3.6059 -1.6647 -0.7617 C 0 0 0 0 0 0 | |
| 53131 -3.5305 -0.2724 -0.8874 C 0 0 0 0 0 0 | |
| 53132 -4.7469 0.3021 -1.3208 C 0 0 0 0 0 0 | |
| 53133 -2.5774 -2.3996 -0.3503 N 0 0 0 0 0 0 | |
| 53134 -1.4132 -1.7908 -0.0362 C 0 0 0 0 0 0 | |
| 53135 -1.1958 -0.4247 -0.1095 C 0 0 0 0 0 0 | |
| 53136 -2.2689 0.3661 -0.5654 C 0 0 0 0 0 0 | |
| 53137 0.1713 0.1029 0.2707 C 0 0 0 0 0 0 | |
| 53138 0.9599 0.3289 -0.9265 N 0 0 0 0 0 0 | |
| 53139 2.2814 0.7456 -0.9722 C 0 0 0 0 0 0 | |
| 53140 2.8745 0.8136 -2.2468 C 0 0 0 0 0 0 | |
| 53141 4.2058 1.2007 -2.4323 C 0 0 0 0 0 0 | |
| 53142 4.9868 1.5322 -1.3345 C 0 0 0 0 0 0 | |
| 53143 4.4228 1.4756 -0.0565 C 0 0 0 0 0 0 | |
| 53144 3.0856 1.0867 0.1393 C 0 0 0 0 0 0 | |
| 53145 -4.9287 1.6653 -1.5005 N 0 0 0 0 0 0 | |
| 53146 -6.8750 -2.4722 -1.7407 N 0 0 0 0 0 0 | |
| 53147 -2.0966 1.8586 -0.7119 C 0 0 0 0 0 0 | |
| 53148 2.5005 1.0280 1.3806 O 0 0 0 0 0 0 | |
| 53149 3.3052 1.3271 2.5183 C 0 0 0 0 0 0 | |
| 53150 6.2968 1.9239 -1.3688 O 0 0 0 0 0 0 | |
| 53151 6.9237 1.9574 -2.6503 C 0 0 0 0 0 0 | |
| 53152 -0.6230 -2.4673 0.2882 H 0 0 0 0 0 0 | |
| 53153 0.6688 -0.6321 0.9155 H 0 0 0 0 0 0 | |
| 53154 0.0560 1.0181 0.8620 H 0 0 0 0 0 0 | |
| 53155 0.4878 0.1659 -1.8142 H 0 0 0 0 0 0 | |
| 53156 2.2918 0.5542 -3.1312 H 0 0 0 0 0 0 | |
| 53157 4.5902 1.2281 -3.4482 H 0 0 0 0 0 0 | |
| 53158 5.0612 1.7451 0.7808 H 0 0 0 0 0 0 | |
| 53159 -4.8296 2.2263 -0.6579 H 0 0 0 0 0 0 | |
| 53160 -4.3936 2.0724 -2.2634 H 0 0 0 0 0 0 | |
| 53161 -6.8496 -3.4762 -1.6387 H 0 0 0 0 0 0 | |
| 53162 -7.7156 -2.0108 -2.0565 H 0 0 0 0 0 0 | |
| 53163 -2.7341 2.3861 0.0036 H 0 0 0 0 0 0 | |
| 53164 -2.3271 2.1679 -1.7351 H 0 0 0 0 0 0 | |
| 53165 -1.0748 2.1985 -0.5314 H 0 0 0 0 0 0 | |
| 53166 2.6788 1.2108 3.4079 H 0 0 0 0 0 0 | |
| 53167 3.6548 2.3641 2.4920 H 0 0 0 0 0 0 | |
| 53168 4.1399 0.6243 2.6055 H 0 0 0 0 0 0 | |
| 53169 7.9618 2.2704 -2.5040 H 0 0 0 0 0 0 | |
| 53170 6.4418 2.6917 -3.3037 H 0 0 0 0 0 0 | |
| 53171 6.9354 0.9631 -3.1087 H 0 0 0 0 0 0 | |
| 53172 1 2 2 0 0 0 | |
| 53173 1 6 1 0 0 0 | |
| 53174 2 3 1 0 0 0 | |
| 53175 2 20 1 0 0 0 | |
| 53176 3 4 2 0 0 0 | |
| 53177 4 5 1 0 0 0 | |
| 53178 4 7 1 0 0 0 | |
| 53179 5 6 2 0 0 0 | |
| 53180 5 10 1 0 0 0 | |
| 53181 6 19 1 0 0 0 | |
| 53182 7 8 2 0 0 0 | |
| 53183 8 9 1 0 0 0 | |
| 53184 8 26 1 0 0 0 | |
| 53185 9 10 2 0 0 0 | |
| 53186 9 11 1 0 0 0 | |
| 53187 10 21 1 0 0 0 | |
| 53188 11 12 1 0 0 0 | |
| 53189 11 27 1 0 0 0 | |
| 53190 11 28 1 0 0 0 | |
| 53191 12 13 1 0 0 0 | |
| 53192 12 29 1 0 0 0 | |
| 53193 13 14 2 0 0 0 | |
| 53194 13 18 1 0 0 0 | |
| 53195 14 15 1 0 0 0 | |
| 53196 14 30 1 0 0 0 | |
| 53197 15 16 2 0 0 0 | |
| 53198 15 31 1 0 0 0 | |
| 53199 16 17 1 0 0 0 | |
| 53200 16 24 1 0 0 0 | |
| 53201 17 18 2 0 0 0 | |
| 53202 17 32 1 0 0 0 | |
| 53203 18 22 1 0 0 0 | |
| 53204 19 33 1 0 0 0 | |
| 53205 19 34 1 0 0 0 | |
| 53206 20 35 1 0 0 0 | |
| 53207 20 36 1 0 0 0 | |
| 53208 21 37 1 0 0 0 | |
| 53209 21 38 1 0 0 0 | |
| 53210 21 39 1 0 0 0 | |
| 53211 22 23 1 0 0 0 | |
| 53212 23 40 1 0 0 0 | |
| 53213 23 41 1 0 0 0 | |
| 53214 23 42 1 0 0 0 | |
| 53215 24 25 1 0 0 0 | |
| 53216 25 43 1 0 0 0 | |
| 53217 25 44 1 0 0 0 | |
| 53218 25 45 1 0 0 0 | |
| 53219 M END | |
| 53220 > <Name> | |
| 53221 9-14d | |
| 53222 | |
| 53223 > <Family> | |
| 53224 J.1 | |
| 53225 | |
| 53226 > <PC_uM> | |
| 53227 0.091000 | |
| 53228 | |
| 53229 > <TG_uM> | |
| 53230 0.010000 | |
| 53231 | |
| 53232 > <RL_uM> | |
| 53233 0.061000 | |
| 53234 | |
| 53235 > <set> | |
| 53236 0 | |
| 53237 | |
| 53238 $$$$ | |
| 53239 9-14e | |
| 53240 Cerius2 12180216033D 1 1.00000 | |
| 53241 Structure written by MMmdl. | |
| 53242 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 53243 -5.6730 0.3466 -0.2069 N 0 0 0 0 0 0 | |
| 53244 -6.0122 -0.8484 -0.6657 C 0 0 0 0 0 0 | |
| 53245 -5.1758 -1.6743 -1.2744 N 0 0 0 0 0 0 | |
| 53246 -3.9226 -1.2879 -1.4423 C 0 0 0 0 0 0 | |
| 53247 -3.4224 -0.0509 -1.0191 C 0 0 0 0 0 0 | |
| 53248 -4.4006 0.7399 -0.3746 C 0 0 0 0 0 0 | |
| 53249 -3.1643 -2.1893 -2.0571 N 0 0 0 0 0 0 | |
| 53250 -1.8590 -1.9186 -2.2756 C 0 0 0 0 0 0 | |
| 53251 -1.2279 -0.7407 -1.9111 C 0 0 0 0 0 0 | |
| 53252 -2.0254 0.2374 -1.2827 C 0 0 0 0 0 0 | |
| 53253 0.2498 -0.5960 -2.2135 C 0 0 0 0 0 0 | |
| 53254 1.0571 -0.5740 -0.9838 N 0 0 0 0 0 0 | |
| 53255 2.2485 0.1708 -0.9841 C 0 0 0 0 0 0 | |
| 53256 3.0936 0.1813 -2.1061 C 0 0 0 0 0 0 | |
| 53257 4.2915 0.9053 -2.1147 C 0 0 0 0 0 0 | |
| 53258 4.6714 1.6375 -0.9951 C 0 0 0 0 0 0 | |
| 53259 3.8457 1.6418 0.1337 C 0 0 0 0 0 0 | |
| 53260 2.6432 0.9209 0.1515 C 0 0 0 0 0 0 | |
| 53261 -4.1461 2.0020 0.1418 N 0 0 0 0 0 0 | |
| 53262 -7.3007 -1.2528 -0.4996 N 0 0 0 0 0 0 | |
| 53263 -1.4195 1.5606 -0.8824 C 0 0 0 0 0 0 | |
| 53264 1.7711 0.9083 1.2162 O 0 0 0 0 0 0 | |
| 53265 2.1304 1.6589 2.3727 C 0 0 0 0 0 0 | |
| 53266 5.8119 2.3838 -0.8739 O 0 0 0 0 0 0 | |
| 53267 6.6821 2.4166 -2.0045 C 0 0 0 0 0 0 | |
| 53268 1.1173 -1.8018 -0.1855 C 0 0 0 0 0 0 | |
| 53269 -1.3109 -2.7194 -2.7711 H 0 0 0 0 0 0 | |
| 53270 0.3771 0.3242 -2.7992 H 0 0 0 0 0 0 | |
| 53271 0.5943 -1.4136 -2.8606 H 0 0 0 0 0 0 | |
| 53272 2.8427 -0.3964 -2.9941 H 0 0 0 0 0 0 | |
| 53273 4.9007 0.8660 -3.0137 H 0 0 0 0 0 0 | |
| 53274 4.1678 2.2270 0.9908 H 0 0 0 0 0 0 | |
| 53275 -3.4565 2.0282 0.8888 H 0 0 0 0 0 0 | |
| 53276 -3.9434 2.7156 -0.5539 H 0 0 0 0 0 0 | |
| 53277 -7.5917 -2.1582 -0.8378 H 0 0 0 0 0 0 | |
| 53278 -7.9600 -0.6430 -0.0385 H 0 0 0 0 0 0 | |
| 53279 -1.3850 1.6478 0.2075 H 0 0 0 0 0 0 | |
| 53280 -1.9879 2.3872 -1.3175 H 0 0 0 0 0 0 | |
| 53281 -0.3991 1.6983 -1.2446 H 0 0 0 0 0 0 | |
| 53282 1.3348 1.5291 3.1127 H 0 0 0 0 0 0 | |
| 53283 2.1998 2.7271 2.1427 H 0 0 0 0 0 0 | |
| 53284 3.0594 1.2830 2.8136 H 0 0 0 0 0 0 | |
| 53285 7.5353 3.0522 -1.7487 H 0 0 0 0 0 0 | |
| 53286 6.1828 2.8602 -2.8720 H 0 0 0 0 0 0 | |
| 53287 7.0665 1.4173 -2.2337 H 0 0 0 0 0 0 | |
| 53288 1.5698 -1.6380 0.7981 H 0 0 0 0 0 0 | |
| 53289 1.7014 -2.5677 -0.7082 H 0 0 0 0 0 0 | |
| 53290 0.1149 -2.2027 -0.0059 H 0 0 0 0 0 0 | |
| 53291 1 2 2 0 0 0 | |
| 53292 1 6 1 0 0 0 | |
| 53293 2 3 1 0 0 0 | |
| 53294 2 20 1 0 0 0 | |
| 53295 3 4 2 0 0 0 | |
| 53296 4 5 1 0 0 0 | |
| 53297 4 7 1 0 0 0 | |
| 53298 5 6 2 0 0 0 | |
| 53299 5 10 1 0 0 0 | |
| 53300 6 19 1 0 0 0 | |
| 53301 7 8 2 0 0 0 | |
| 53302 8 9 1 0 0 0 | |
| 53303 8 27 1 0 0 0 | |
| 53304 9 10 2 0 0 0 | |
| 53305 9 11 1 0 0 0 | |
| 53306 10 21 1 0 0 0 | |
| 53307 11 12 1 0 0 0 | |
| 53308 11 28 1 0 0 0 | |
| 53309 11 29 1 0 0 0 | |
| 53310 12 13 1 0 0 0 | |
| 53311 12 26 1 0 0 0 | |
| 53312 13 14 2 0 0 0 | |
| 53313 13 18 1 0 0 0 | |
| 53314 14 15 1 0 0 0 | |
| 53315 14 30 1 0 0 0 | |
| 53316 15 16 2 0 0 0 | |
| 53317 15 31 1 0 0 0 | |
| 53318 16 17 1 0 0 0 | |
| 53319 16 24 1 0 0 0 | |
| 53320 17 18 2 0 0 0 | |
| 53321 17 32 1 0 0 0 | |
| 53322 18 22 1 0 0 0 | |
| 53323 19 33 1 0 0 0 | |
| 53324 19 34 1 0 0 0 | |
| 53325 20 35 1 0 0 0 | |
| 53326 20 36 1 0 0 0 | |
| 53327 21 37 1 0 0 0 | |
| 53328 21 38 1 0 0 0 | |
| 53329 21 39 1 0 0 0 | |
| 53330 22 23 1 0 0 0 | |
| 53331 23 40 1 0 0 0 | |
| 53332 23 41 1 0 0 0 | |
| 53333 23 42 1 0 0 0 | |
| 53334 24 25 1 0 0 0 | |
| 53335 25 43 1 0 0 0 | |
| 53336 25 44 1 0 0 0 | |
| 53337 25 45 1 0 0 0 | |
| 53338 26 46 1 0 0 0 | |
| 53339 26 47 1 0 0 0 | |
| 53340 26 48 1 0 0 0 | |
| 53341 M END | |
| 53342 > <Name> | |
| 53343 9-14e | |
| 53344 | |
| 53345 > <Family> | |
| 53346 J.1 | |
| 53347 | |
| 53348 > <PC_uM> | |
| 53349 0.350000 | |
| 53350 | |
| 53351 > <TG_uM> | |
| 53352 0.053000 | |
| 53353 | |
| 53354 > <RL_uM> | |
| 53355 0.230000 | |
| 53356 | |
| 53357 > <set> | |
| 53358 0 | |
| 53359 | |
| 53360 $$$$ | |
| 53361 9-14f | |
| 53362 Cerius2 12180216033D 1 1.00000 | |
| 53363 Structure written by MMmdl. | |
| 53364 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 53365 -5.1270 -2.3440 1.7807 N 0 0 0 0 0 0 | |
| 53366 -5.2726 -3.5070 1.1661 C 0 0 0 0 0 0 | |
| 53367 -4.2936 -4.1422 0.5419 N 0 0 0 0 0 0 | |
| 53368 -3.0900 -3.5959 0.5377 C 0 0 0 0 0 0 | |
| 53369 -2.7793 -2.3855 1.1668 C 0 0 0 0 0 0 | |
| 53370 -3.9049 -1.7870 1.7775 C 0 0 0 0 0 0 | |
| 53371 -2.1837 -4.3090 -0.1240 N 0 0 0 0 0 0 | |
| 53372 -0.9147 -3.8539 -0.2091 C 0 0 0 0 0 0 | |
| 53373 -0.4605 -2.6778 0.3660 C 0 0 0 0 0 0 | |
| 53374 -1.4025 -1.9282 1.1027 C 0 0 0 0 0 0 | |
| 53375 0.9992 -2.3078 0.1764 C 0 0 0 0 0 0 | |
| 53376 1.1910 -1.0962 -0.6383 N 0 0 0 0 0 0 | |
| 53377 2.2224 -0.1957 -0.3791 C 0 0 0 0 0 0 | |
| 53378 2.1627 1.1300 -0.8446 C 0 0 0 0 0 0 | |
| 53379 3.1774 2.0609 -0.5878 C 0 0 0 0 0 0 | |
| 53380 4.2990 1.6658 0.1334 C 0 0 0 0 0 0 | |
| 53381 4.4043 0.3544 0.5967 C 0 0 0 0 0 0 | |
| 53382 3.3676 -0.5559 0.3533 C 0 0 0 0 0 0 | |
| 53383 -3.8591 -0.5675 2.4345 N 0 0 0 0 0 0 | |
| 53384 -6.5049 -4.0856 1.1749 N 0 0 0 0 0 0 | |
| 53385 -0.9724 -0.6652 1.8054 C 0 0 0 0 0 0 | |
| 53386 0.4411 -0.9635 -1.8907 C 0 0 0 0 0 0 | |
| 53387 5.5630 0.0826 1.2758 O 0 0 0 0 0 0 | |
| 53388 5.8343 -1.2898 1.5585 C 0 0 0 0 0 0 | |
| 53389 2.9546 3.3085 -1.1034 O 0 0 0 0 0 0 | |
| 53390 3.8671 4.3350 -0.7154 C 0 0 0 0 0 0 | |
| 53391 -0.2454 -4.4933 -0.7850 H 0 0 0 0 0 0 | |
| 53392 1.5476 -3.1310 -0.3006 H 0 0 0 0 0 0 | |
| 53393 1.4249 -2.2033 1.1810 H 0 0 0 0 0 0 | |
| 53394 1.2941 1.4735 -1.4046 H 0 0 0 0 0 0 | |
| 53395 5.1161 2.3526 0.3393 H 0 0 0 0 0 0 | |
| 53396 3.4623 -1.5749 0.7137 H 0 0 0 0 0 0 | |
| 53397 -3.3342 -0.5675 3.3055 H 0 0 0 0 0 0 | |
| 53398 -3.5847 0.2224 1.8559 H 0 0 0 0 0 0 | |
| 53399 -6.6430 -4.9827 0.7330 H 0 0 0 0 0 0 | |
| 53400 -7.2685 -3.6323 1.6547 H 0 0 0 0 0 0 | |
| 53401 -1.2752 -0.6944 2.8554 H 0 0 0 0 0 0 | |
| 53402 -1.3942 0.2111 1.3070 H 0 0 0 0 0 0 | |
| 53403 0.1121 -0.5345 1.8330 H 0 0 0 0 0 0 | |
| 53404 -0.3852 -0.2567 -1.7668 H 0 0 0 0 0 0 | |
| 53405 0.0248 -1.9224 -2.2168 H 0 0 0 0 0 0 | |
| 53406 1.0846 -0.6238 -2.7121 H 0 0 0 0 0 0 | |
| 53407 6.8423 -1.3508 1.9793 H 0 0 0 0 0 0 | |
| 53408 5.8186 -1.8929 0.6443 H 0 0 0 0 0 0 | |
| 53409 5.1350 -1.6789 2.3054 H 0 0 0 0 0 0 | |
| 53410 3.5112 5.2768 -1.1444 H 0 0 0 0 0 0 | |
| 53411 4.8673 4.1422 -1.1159 H 0 0 0 0 0 0 | |
| 53412 3.8896 4.4502 0.3731 H 0 0 0 0 0 0 | |
| 53413 1 2 2 0 0 0 | |
| 53414 1 6 1 0 0 0 | |
| 53415 2 3 1 0 0 0 | |
| 53416 2 20 1 0 0 0 | |
| 53417 3 4 2 0 0 0 | |
| 53418 4 5 1 0 0 0 | |
| 53419 4 7 1 0 0 0 | |
| 53420 5 6 2 0 0 0 | |
| 53421 5 10 1 0 0 0 | |
| 53422 6 19 1 0 0 0 | |
| 53423 7 8 2 0 0 0 | |
| 53424 8 9 1 0 0 0 | |
| 53425 8 27 1 0 0 0 | |
| 53426 9 10 2 0 0 0 | |
| 53427 9 11 1 0 0 0 | |
| 53428 10 21 1 0 0 0 | |
| 53429 11 12 1 0 0 0 | |
| 53430 11 28 1 0 0 0 | |
| 53431 11 29 1 0 0 0 | |
| 53432 12 13 1 0 0 0 | |
| 53433 12 22 1 0 0 0 | |
| 53434 13 14 2 0 0 0 | |
| 53435 13 18 1 0 0 0 | |
| 53436 14 15 1 0 0 0 | |
| 53437 14 30 1 0 0 0 | |
| 53438 15 16 2 0 0 0 | |
| 53439 15 25 1 0 0 0 | |
| 53440 16 17 1 0 0 0 | |
| 53441 16 31 1 0 0 0 | |
| 53442 17 18 2 0 0 0 | |
| 53443 17 23 1 0 0 0 | |
| 53444 18 32 1 0 0 0 | |
| 53445 19 33 1 0 0 0 | |
| 53446 19 34 1 0 0 0 | |
| 53447 20 35 1 0 0 0 | |
| 53448 20 36 1 0 0 0 | |
| 53449 21 37 1 0 0 0 | |
| 53450 21 38 1 0 0 0 | |
| 53451 21 39 1 0 0 0 | |
| 53452 22 40 1 0 0 0 | |
| 53453 22 41 1 0 0 0 | |
| 53454 22 42 1 0 0 0 | |
| 53455 23 24 1 0 0 0 | |
| 53456 24 43 1 0 0 0 | |
| 53457 24 44 1 0 0 0 | |
| 53458 24 45 1 0 0 0 | |
| 53459 25 26 1 0 0 0 | |
| 53460 26 46 1 0 0 0 | |
| 53461 26 47 1 0 0 0 | |
| 53462 26 48 1 0 0 0 | |
| 53463 M END | |
| 53464 > <Name> | |
| 53465 9-14f | |
| 53466 | |
| 53467 > <Family> | |
| 53468 J.1 | |
| 53469 | |
| 53470 > <PC_uM> | |
| 53471 0.050000 | |
| 53472 | |
| 53473 > <TG_uM> | |
| 53474 0.004000 | |
| 53475 | |
| 53476 > <RL_uM> | |
| 53477 0.013000 | |
| 53478 | |
| 53479 > <set> | |
| 53480 0 | |
| 53481 | |
| 53482 $$$$ | |
| 53483 9-14g | |
| 53484 Cerius2 12180216033D 1 1.00000 | |
| 53485 Structure written by MMmdl. | |
| 53486 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 53487 -5.2387 -1.8544 0.8237 N 0 0 0 0 0 0 | |
| 53488 -5.2078 -2.9198 0.0378 C 0 0 0 0 0 0 | |
| 53489 -4.1007 -3.4287 -0.4795 N 0 0 0 0 0 0 | |
| 53490 -2.9494 -2.8424 -0.1994 C 0 0 0 0 0 0 | |
| 53491 -2.8265 -1.7107 0.6157 C 0 0 0 0 0 0 | |
| 53492 -4.0707 -1.2578 1.1098 C 0 0 0 0 0 0 | |
| 53493 -1.9001 -3.4275 -0.7674 N 0 0 0 0 0 0 | |
| 53494 -0.6651 -2.9214 -0.5570 C 0 0 0 0 0 0 | |
| 53495 -0.3927 -1.8153 0.2302 C 0 0 0 0 0 0 | |
| 53496 -1.4952 -1.1781 0.8339 C 0 0 0 0 0 0 | |
| 53497 1.0448 -1.3674 0.3634 C 0 0 0 0 0 0 | |
| 53498 1.2779 -0.1877 -0.4516 N 0 0 0 0 0 0 | |
| 53499 2.4749 0.4955 -0.5227 C 0 0 0 0 0 0 | |
| 53500 2.5536 1.6303 -1.3373 C 0 0 0 0 0 0 | |
| 53501 3.7347 2.3720 -1.4521 C 0 0 0 0 0 0 | |
| 53502 4.8742 1.9897 -0.7458 C 0 0 0 0 0 0 | |
| 53503 4.8194 0.8526 0.0818 C 0 0 0 0 0 0 | |
| 53504 3.6248 0.1213 0.1847 C 0 0 0 0 0 0 | |
| 53505 -4.2089 -0.1545 1.9395 N 0 0 0 0 0 0 | |
| 53506 -6.3881 -3.5294 -0.2563 N 0 0 0 0 0 0 | |
| 53507 -1.2815 0.0447 1.6933 C 0 0 0 0 0 0 | |
| 53508 6.0779 2.6486 -0.7913 O 0 0 0 0 0 0 | |
| 53509 6.1601 3.8007 -1.6278 C 0 0 0 0 0 0 | |
| 53510 5.9827 0.5405 0.7454 O 0 0 0 0 0 0 | |
| 53511 5.9703 -0.6070 1.5914 C 0 0 0 0 0 0 | |
| 53512 0.1348 -3.4577 -1.0667 H 0 0 0 0 0 0 | |
| 53513 1.7168 -2.1741 0.0440 H 0 0 0 0 0 0 | |
| 53514 1.2709 -1.1789 1.4196 H 0 0 0 0 0 0 | |
| 53515 0.4982 0.1441 -1.0165 H 0 0 0 0 0 0 | |
| 53516 1.6807 1.9569 -1.9021 H 0 0 0 0 0 0 | |
| 53517 3.7209 3.2414 -2.1034 H 0 0 0 0 0 0 | |
| 53518 3.5809 -0.7553 0.8222 H 0 0 0 0 0 0 | |
| 53519 -3.7752 -0.2504 2.8544 H 0 0 0 0 0 0 | |
| 53520 -3.9508 0.7336 1.5163 H 0 0 0 0 0 0 | |
| 53521 -6.3994 -4.3429 -0.8537 H 0 0 0 0 0 0 | |
| 53522 -7.2483 -3.1628 0.1244 H 0 0 0 0 0 0 | |
| 53523 -0.2353 0.3472 1.7711 H 0 0 0 0 0 0 | |
| 53524 -1.6168 -0.1479 2.7164 H 0 0 0 0 0 0 | |
| 53525 -1.8108 0.9028 1.2690 H 0 0 0 0 0 0 | |
| 53526 7.1775 4.1957 -1.5498 H 0 0 0 0 0 0 | |
| 53527 5.4721 4.5824 -1.2897 H 0 0 0 0 0 0 | |
| 53528 5.9836 3.5394 -2.6763 H 0 0 0 0 0 0 | |
| 53529 6.9672 -0.7055 2.0316 H 0 0 0 0 0 0 | |
| 53530 5.7683 -1.5171 1.0172 H 0 0 0 0 0 0 | |
| 53531 5.2550 -0.4838 2.4110 H 0 0 0 0 0 0 | |
| 53532 1 2 2 0 0 0 | |
| 53533 1 6 1 0 0 0 | |
| 53534 2 3 1 0 0 0 | |
| 53535 2 20 1 0 0 0 | |
| 53536 3 4 2 0 0 0 | |
| 53537 4 5 1 0 0 0 | |
| 53538 4 7 1 0 0 0 | |
| 53539 5 6 2 0 0 0 | |
| 53540 5 10 1 0 0 0 | |
| 53541 6 19 1 0 0 0 | |
| 53542 7 8 2 0 0 0 | |
| 53543 8 9 1 0 0 0 | |
| 53544 8 26 1 0 0 0 | |
| 53545 9 10 2 0 0 0 | |
| 53546 9 11 1 0 0 0 | |
| 53547 10 21 1 0 0 0 | |
| 53548 11 12 1 0 0 0 | |
| 53549 11 27 1 0 0 0 | |
| 53550 11 28 1 0 0 0 | |
| 53551 12 13 1 0 0 0 | |
| 53552 12 29 1 0 0 0 | |
| 53553 13 14 2 0 0 0 | |
| 53554 13 18 1 0 0 0 | |
| 53555 14 15 1 0 0 0 | |
| 53556 14 30 1 0 0 0 | |
| 53557 15 16 2 0 0 0 | |
| 53558 15 31 1 0 0 0 | |
| 53559 16 17 1 0 0 0 | |
| 53560 16 22 1 0 0 0 | |
| 53561 17 18 2 0 0 0 | |
| 53562 17 24 1 0 0 0 | |
| 53563 18 32 1 0 0 0 | |
| 53564 19 33 1 0 0 0 | |
| 53565 19 34 1 0 0 0 | |
| 53566 20 35 1 0 0 0 | |
| 53567 20 36 1 0 0 0 | |
| 53568 21 37 1 0 0 0 | |
| 53569 21 38 1 0 0 0 | |
| 53570 21 39 1 0 0 0 | |
| 53571 22 23 1 0 0 0 | |
| 53572 23 40 1 0 0 0 | |
| 53573 23 41 1 0 0 0 | |
| 53574 23 42 1 0 0 0 | |
| 53575 24 25 1 0 0 0 | |
| 53576 25 43 1 0 0 0 | |
| 53577 25 44 1 0 0 0 | |
| 53578 25 45 1 0 0 0 | |
| 53579 M END | |
| 53580 > <Name> | |
| 53581 9-14g | |
| 53582 | |
| 53583 > <Family> | |
| 53584 J.1 | |
| 53585 | |
| 53586 > <PC_uM> | |
| 53587 0.051000 | |
| 53588 | |
| 53589 > <TG_uM> | |
| 53590 0.002700 | |
| 53591 | |
| 53592 > <RL_uM> | |
| 53593 0.006500 | |
| 53594 | |
| 53595 > <set> | |
| 53596 0 | |
| 53597 | |
| 53598 $$$$ | |
| 53599 9-14h | |
| 53600 Cerius2 12180216033D 1 1.00000 | |
| 53601 Structure written by MMmdl. | |
| 53602 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 53603 -5.0445 -1.6303 1.8306 N 0 0 0 0 0 0 | |
| 53604 -5.2187 -2.8546 1.3570 C 0 0 0 0 0 0 | |
| 53605 -4.2591 -3.5796 0.8040 N 0 0 0 0 0 0 | |
| 53606 -3.0470 -3.0583 0.7211 C 0 0 0 0 0 0 | |
| 53607 -2.7100 -1.7831 1.1897 C 0 0 0 0 0 0 | |
| 53608 -3.8149 -1.0984 1.7449 C 0 0 0 0 0 0 | |
| 53609 -2.1592 -3.8614 0.1445 N 0 0 0 0 0 0 | |
| 53610 -0.8867 -3.4373 -0.0138 C 0 0 0 0 0 0 | |
| 53611 -0.4116 -2.2021 0.3960 C 0 0 0 0 0 0 | |
| 53612 -1.3324 -1.3525 1.0419 C 0 0 0 0 0 0 | |
| 53613 1.0456 -1.8716 0.1320 C 0 0 0 0 0 0 | |
| 53614 1.2205 -0.7742 -0.8349 N 0 0 0 0 0 0 | |
| 53615 2.2197 0.1819 -0.6827 C 0 0 0 0 0 0 | |
| 53616 2.1128 1.4458 -1.2824 C 0 0 0 0 0 0 | |
| 53617 3.1048 2.4255 -1.1407 C 0 0 0 0 0 0 | |
| 53618 4.2471 2.1659 -0.3876 C 0 0 0 0 0 0 | |
| 53619 4.3882 0.9097 0.2264 C 0 0 0 0 0 0 | |
| 53620 3.3819 -0.0595 0.0714 C 0 0 0 0 0 0 | |
| 53621 -3.7380 0.1866 2.2616 N 0 0 0 0 0 0 | |
| 53622 -6.4618 -3.4010 1.4433 N 0 0 0 0 0 0 | |
| 53623 -0.8822 -0.0085 1.5602 C 0 0 0 0 0 0 | |
| 53624 5.2720 3.0574 -0.1904 O 0 0 0 0 0 0 | |
| 53625 5.1554 4.3346 -0.8142 C 0 0 0 0 0 0 | |
| 53626 5.5444 0.7237 0.9469 O 0 0 0 0 0 0 | |
| 53627 5.7108 -0.5238 1.6166 C 0 0 0 0 0 0 | |
| 53628 0.4485 -0.8002 -2.0798 C 0 0 0 0 0 0 | |
| 53629 -0.2327 -4.1543 -0.5093 H 0 0 0 0 0 0 | |
| 53630 1.5806 -2.7524 -0.2455 H 0 0 0 0 0 0 | |
| 53631 1.4933 -1.6428 1.1070 H 0 0 0 0 0 0 | |
| 53632 1.2315 1.7095 -1.8656 H 0 0 0 0 0 0 | |
| 53633 2.9408 3.3800 -1.6333 H 0 0 0 0 0 0 | |
| 53634 3.5156 -1.0388 0.5196 H 0 0 0 0 0 0 | |
| 53635 -3.1917 0.2729 3.1150 H 0 0 0 0 0 0 | |
| 53636 -3.4671 0.9026 1.5921 H 0 0 0 0 0 0 | |
| 53637 -6.6270 -4.3335 1.0939 H 0 0 0 0 0 0 | |
| 53638 -7.2125 -2.8710 1.8611 H 0 0 0 0 0 0 | |
| 53639 -1.1396 0.0987 2.6175 H 0 0 0 0 0 0 | |
| 53640 -1.3315 0.7957 0.9703 H 0 0 0 0 0 0 | |
| 53641 0.1998 0.1293 1.5208 H 0 0 0 0 0 0 | |
| 53642 6.0509 4.9106 -0.5616 H 0 0 0 0 0 0 | |
| 53643 4.2878 4.8818 -0.4312 H 0 0 0 0 0 0 | |
| 53644 5.1175 4.2383 -1.9042 H 0 0 0 0 0 0 | |
| 53645 6.6614 -0.4861 2.1574 H 0 0 0 0 0 0 | |
| 53646 5.7682 -1.3493 0.8997 H 0 0 0 0 0 0 | |
| 53647 4.9158 -0.6863 2.3517 H 0 0 0 0 0 0 | |
| 53648 -0.3752 -0.0802 -2.0345 H 0 0 0 0 0 0 | |
| 53649 0.0234 -1.7907 -2.2717 H 0 0 0 0 0 0 | |
| 53650 1.0793 -0.5687 -2.9461 H 0 0 0 0 0 0 | |
| 53651 1 2 2 0 0 0 | |
| 53652 1 6 1 0 0 0 | |
| 53653 2 3 1 0 0 0 | |
| 53654 2 20 1 0 0 0 | |
| 53655 3 4 2 0 0 0 | |
| 53656 4 5 1 0 0 0 | |
| 53657 4 7 1 0 0 0 | |
| 53658 5 6 2 0 0 0 | |
| 53659 5 10 1 0 0 0 | |
| 53660 6 19 1 0 0 0 | |
| 53661 7 8 2 0 0 0 | |
| 53662 8 9 1 0 0 0 | |
| 53663 8 27 1 0 0 0 | |
| 53664 9 10 2 0 0 0 | |
| 53665 9 11 1 0 0 0 | |
| 53666 10 21 1 0 0 0 | |
| 53667 11 12 1 0 0 0 | |
| 53668 11 28 1 0 0 0 | |
| 53669 11 29 1 0 0 0 | |
| 53670 12 13 1 0 0 0 | |
| 53671 12 26 1 0 0 0 | |
| 53672 13 14 2 0 0 0 | |
| 53673 13 18 1 0 0 0 | |
| 53674 14 15 1 0 0 0 | |
| 53675 14 30 1 0 0 0 | |
| 53676 15 16 2 0 0 0 | |
| 53677 15 31 1 0 0 0 | |
| 53678 16 17 1 0 0 0 | |
| 53679 16 22 1 0 0 0 | |
| 53680 17 18 2 0 0 0 | |
| 53681 17 24 1 0 0 0 | |
| 53682 18 32 1 0 0 0 | |
| 53683 19 33 1 0 0 0 | |
| 53684 19 34 1 0 0 0 | |
| 53685 20 35 1 0 0 0 | |
| 53686 20 36 1 0 0 0 | |
| 53687 21 37 1 0 0 0 | |
| 53688 21 38 1 0 0 0 | |
| 53689 21 39 1 0 0 0 | |
| 53690 22 23 1 0 0 0 | |
| 53691 23 40 1 0 0 0 | |
| 53692 23 41 1 0 0 0 | |
| 53693 23 42 1 0 0 0 | |
| 53694 24 25 1 0 0 0 | |
| 53695 25 43 1 0 0 0 | |
| 53696 25 44 1 0 0 0 | |
| 53697 25 45 1 0 0 0 | |
| 53698 26 46 1 0 0 0 | |
| 53699 26 47 1 0 0 0 | |
| 53700 26 48 1 0 0 0 | |
| 53701 M END | |
| 53702 > <Name> | |
| 53703 9-14h | |
| 53704 | |
| 53705 > <Family> | |
| 53706 J.1 | |
| 53707 | |
| 53708 > <PC_uM> | |
| 53709 0.320000 | |
| 53710 | |
| 53711 > <TG_uM> | |
| 53712 0.002900 | |
| 53713 | |
| 53714 > <RL_uM> | |
| 53715 0.004400 | |
| 53716 | |
| 53717 > <set> | |
| 53718 0 | |
| 53719 | |
| 53720 $$$$ | |
| 53721 9-14i | |
| 53722 Cerius2 12180216033D 1 1.00000 | |
| 53723 Structure written by MMmdl. | |
| 53724 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 53725 -5.6338 -0.4918 -0.5610 N 0 0 0 0 0 0 | |
| 53726 -5.5838 -1.7711 -0.2222 C 0 0 0 0 0 0 | |
| 53727 -4.5124 -2.3636 0.2810 N 0 0 0 0 0 0 | |
| 53728 -3.4205 -1.6402 0.4608 C 0 0 0 0 0 0 | |
| 53729 -3.3239 -0.2788 0.1483 C 0 0 0 0 0 0 | |
| 53730 -4.5261 0.2444 -0.3796 C 0 0 0 0 0 0 | |
| 53731 -2.4043 -2.3258 0.9737 N 0 0 0 0 0 0 | |
| 53732 -1.2336 -1.6953 1.2129 C 0 0 0 0 0 0 | |
| 53733 -0.9973 -0.3538 0.9629 C 0 0 0 0 0 0 | |
| 53734 -2.0585 0.3840 0.4013 C 0 0 0 0 0 0 | |
| 53735 0.3696 0.2054 1.2943 C 0 0 0 0 0 0 | |
| 53736 1.1602 0.3382 0.0846 N 0 0 0 0 0 0 | |
| 53737 2.4693 0.7946 0.0112 C 0 0 0 0 0 0 | |
| 53738 3.0526 0.8337 -1.2722 C 0 0 0 0 0 0 | |
| 53739 4.3662 1.2625 -1.4894 C 0 0 0 0 0 0 | |
| 53740 5.1298 1.6656 -0.4034 C 0 0 0 0 0 0 | |
| 53741 4.5822 1.6411 0.8831 C 0 0 0 0 0 0 | |
| 53742 3.2655 1.2087 1.1042 C 0 0 0 0 0 0 | |
| 53743 -4.6810 1.5689 -0.7619 N 0 0 0 0 0 0 | |
| 53744 -6.7043 -2.5219 -0.4014 N 0 0 0 0 0 0 | |
| 53745 -1.8718 1.8467 0.0789 C 0 0 0 0 0 0 | |
| 53746 2.6928 1.1748 2.3504 O 0 0 0 0 0 0 | |
| 53747 2.6625 1.2857 4.7281 C 0 0 0 0 0 0 | |
| 53748 3.5081 1.4848 3.4830 C 0 0 0 0 0 0 | |
| 53749 4.7721 1.2396 -2.7949 O 0 0 0 0 0 0 | |
| 53750 6.3329 1.5848 -4.5642 C 0 0 0 0 0 0 | |
| 53751 6.1073 1.6774 -3.0664 C 0 0 0 0 0 0 | |
| 53752 -0.4556 -2.3330 1.6316 H 0 0 0 0 0 0 | |
| 53753 0.8702 -0.4734 1.9960 H 0 0 0 0 0 0 | |
| 53754 0.2499 1.1657 1.8085 H 0 0 0 0 0 0 | |
| 53755 0.6962 0.0923 -0.7879 H 0 0 0 0 0 0 | |
| 53756 2.4654 0.5193 -2.1352 H 0 0 0 0 0 0 | |
| 53757 6.1548 2.0089 -0.5120 H 0 0 0 0 0 0 | |
| 53758 5.2211 1.9742 1.6972 H 0 0 0 0 0 0 | |
| 53759 -4.1146 1.8535 -1.5571 H 0 0 0 0 0 0 | |
| 53760 -4.5981 2.2453 -0.0069 H 0 0 0 0 0 0 | |
| 53761 -6.7021 -3.4989 -0.1476 H 0 0 0 0 0 0 | |
| 53762 -7.5380 -2.0927 -0.7756 H 0 0 0 0 0 0 | |
| 53763 -0.8602 2.2104 0.2709 H 0 0 0 0 0 0 | |
| 53764 -2.5398 2.4575 0.6928 H 0 0 0 0 0 0 | |
| 53765 -2.0522 2.0278 -0.9844 H 0 0 0 0 0 0 | |
| 53766 3.2387 1.5063 5.6307 H 0 0 0 0 0 0 | |
| 53767 2.2973 0.2550 4.7840 H 0 0 0 0 0 0 | |
| 53768 1.7807 1.9347 4.7031 H 0 0 0 0 0 0 | |
| 53769 3.8380 2.5285 3.4364 H 0 0 0 0 0 0 | |
| 53770 4.3721 0.8121 3.5273 H 0 0 0 0 0 0 | |
| 53771 7.3453 1.9043 -4.8272 H 0 0 0 0 0 0 | |
| 53772 5.6133 2.2118 -5.1013 H 0 0 0 0 0 0 | |
| 53773 6.1837 0.5577 -4.9133 H 0 0 0 0 0 0 | |
| 53774 6.8291 1.0311 -2.5537 H 0 0 0 0 0 0 | |
| 53775 6.2384 2.7180 -2.7482 H 0 0 0 0 0 0 | |
| 53776 1 2 2 0 0 0 | |
| 53777 1 6 1 0 0 0 | |
| 53778 2 3 1 0 0 0 | |
| 53779 2 20 1 0 0 0 | |
| 53780 3 4 2 0 0 0 | |
| 53781 4 5 1 0 0 0 | |
| 53782 4 7 1 0 0 0 | |
| 53783 5 6 2 0 0 0 | |
| 53784 5 10 1 0 0 0 | |
| 53785 6 19 1 0 0 0 | |
| 53786 7 8 2 0 0 0 | |
| 53787 8 9 1 0 0 0 | |
| 53788 8 28 1 0 0 0 | |
| 53789 9 10 2 0 0 0 | |
| 53790 9 11 1 0 0 0 | |
| 53791 10 21 1 0 0 0 | |
| 53792 11 12 1 0 0 0 | |
| 53793 11 29 1 0 0 0 | |
| 53794 11 30 1 0 0 0 | |
| 53795 12 13 1 0 0 0 | |
| 53796 12 31 1 0 0 0 | |
| 53797 13 14 2 0 0 0 | |
| 53798 13 18 1 0 0 0 | |
| 53799 14 15 1 0 0 0 | |
| 53800 14 32 1 0 0 0 | |
| 53801 15 16 2 0 0 0 | |
| 53802 15 25 1 0 0 0 | |
| 53803 16 17 1 0 0 0 | |
| 53804 16 33 1 0 0 0 | |
| 53805 17 18 2 0 0 0 | |
| 53806 17 34 1 0 0 0 | |
| 53807 18 22 1 0 0 0 | |
| 53808 19 35 1 0 0 0 | |
| 53809 19 36 1 0 0 0 | |
| 53810 20 37 1 0 0 0 | |
| 53811 20 38 1 0 0 0 | |
| 53812 21 39 1 0 0 0 | |
| 53813 21 40 1 0 0 0 | |
| 53814 21 41 1 0 0 0 | |
| 53815 22 24 1 0 0 0 | |
| 53816 23 24 1 0 0 0 | |
| 53817 23 42 1 0 0 0 | |
| 53818 23 43 1 0 0 0 | |
| 53819 23 44 1 0 0 0 | |
| 53820 24 45 1 0 0 0 | |
| 53821 24 46 1 0 0 0 | |
| 53822 25 27 1 0 0 0 | |
| 53823 26 27 1 0 0 0 | |
| 53824 26 47 1 0 0 0 | |
| 53825 26 48 1 0 0 0 | |
| 53826 26 49 1 0 0 0 | |
| 53827 27 50 1 0 0 0 | |
| 53828 27 51 1 0 0 0 | |
| 53829 M END | |
| 53830 > <Name> | |
| 53831 9-14i | |
| 53832 | |
| 53833 > <Family> | |
| 53834 J.1 | |
| 53835 | |
| 53836 > <PC_uM> | |
| 53837 0.125000 | |
| 53838 | |
| 53839 > <TG_uM> | |
| 53840 0.022000 | |
| 53841 | |
| 53842 > <RL_uM> | |
| 53843 0.370000 | |
| 53844 | |
| 53845 > <set> | |
| 53846 0 | |
| 53847 | |
| 53848 $$$$ | |
| 53849 9-14j | |
| 53850 Cerius2 12180216033D 1 1.00000 | |
| 53851 Structure written by MMmdl. | |
| 53852 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 53853 -5.4398 0.2049 0.9639 N 0 0 0 0 0 0 | |
| 53854 -5.7866 -0.9812 0.4875 C 0 0 0 0 0 0 | |
| 53855 -4.9613 -1.7931 -0.1538 N 0 0 0 0 0 0 | |
| 53856 -3.7122 -1.4017 -0.3376 C 0 0 0 0 0 0 | |
| 53857 -3.2051 -0.1726 0.1007 C 0 0 0 0 0 0 | |
| 53858 -4.1712 0.6034 0.7802 C 0 0 0 0 0 0 | |
| 53859 -2.9650 -2.2895 -0.9847 N 0 0 0 0 0 0 | |
| 53860 -1.6649 -2.0121 -1.2244 C 0 0 0 0 0 0 | |
| 53861 -1.0287 -0.8397 -0.8502 C 0 0 0 0 0 0 | |
| 53862 -1.8141 0.1233 -0.1849 C 0 0 0 0 0 0 | |
| 53863 0.4400 -0.6830 -1.1877 C 0 0 0 0 0 0 | |
| 53864 1.2820 -0.6682 0.0189 N 0 0 0 0 0 0 | |
| 53865 2.4759 0.0759 -0.0126 C 0 0 0 0 0 0 | |
| 53866 3.2731 0.1159 -1.1722 C 0 0 0 0 0 0 | |
| 53867 4.4680 0.8420 -1.2251 C 0 0 0 0 0 0 | |
| 53868 4.8828 1.5485 -0.1020 C 0 0 0 0 0 0 | |
| 53869 4.1119 1.5274 1.0653 C 0 0 0 0 0 0 | |
| 53870 2.9217 0.7932 1.1251 C 0 0 0 0 0 0 | |
| 53871 -3.9088 1.8563 1.3151 N 0 0 0 0 0 0 | |
| 53872 -7.0713 -1.3908 0.6690 N 0 0 0 0 0 0 | |
| 53873 -1.2007 1.4385 0.2313 C 0 0 0 0 0 0 | |
| 53874 2.0917 0.7748 2.2204 O 0 0 0 0 0 0 | |
| 53875 2.3052 2.5461 3.8540 C 0 0 0 0 0 0 | |
| 53876 2.6375 1.1077 3.4997 C 0 0 0 0 0 0 | |
| 53877 5.1256 0.7769 -2.4227 O 0 0 0 0 0 0 | |
| 53878 6.8985 1.2921 -3.9317 C 0 0 0 0 0 0 | |
| 53879 6.3522 1.5060 -2.5315 C 0 0 0 0 0 0 | |
| 53880 1.3587 -1.8994 0.8109 C 0 0 0 0 0 0 | |
| 53881 -1.1261 -2.8018 -1.7467 H 0 0 0 0 0 0 | |
| 53882 0.5453 0.2443 -1.7664 H 0 0 0 0 0 0 | |
| 53883 0.7718 -1.4916 -1.8524 H 0 0 0 0 0 0 | |
| 53884 2.9763 -0.4435 -2.0576 H 0 0 0 0 0 0 | |
| 53885 5.7978 2.1348 -0.0951 H 0 0 0 0 0 0 | |
| 53886 4.4640 2.1173 1.9070 H 0 0 0 0 0 0 | |
| 53887 -3.7272 2.5839 0.6281 H 0 0 0 0 0 0 | |
| 53888 -3.2013 1.8721 2.0455 H 0 0 0 0 0 0 | |
| 53889 -7.3664 -2.2904 0.3189 H 0 0 0 0 0 0 | |
| 53890 -7.7239 -0.7912 1.1526 H 0 0 0 0 0 0 | |
| 53891 -0.1900 1.5867 -0.1530 H 0 0 0 0 0 0 | |
| 53892 -1.1395 1.4993 1.3218 H 0 0 0 0 0 0 | |
| 53893 -1.7808 2.2737 -0.1698 H 0 0 0 0 0 0 | |
| 53894 2.6710 2.7920 4.8549 H 0 0 0 0 0 0 | |
| 53895 1.2223 2.7067 3.8267 H 0 0 0 0 0 0 | |
| 53896 2.7456 3.2465 3.1384 H 0 0 0 0 0 0 | |
| 53897 3.7097 0.8954 3.5758 H 0 0 0 0 0 0 | |
| 53898 2.1477 0.4486 4.2255 H 0 0 0 0 0 0 | |
| 53899 7.8415 1.8288 -4.0687 H 0 0 0 0 0 0 | |
| 53900 6.1812 1.6402 -4.6824 H 0 0 0 0 0 0 | |
| 53901 7.0663 0.2265 -4.1208 H 0 0 0 0 0 0 | |
| 53902 7.0804 1.1344 -1.8015 H 0 0 0 0 0 0 | |
| 53903 6.1721 2.5760 -2.3762 H 0 0 0 0 0 0 | |
| 53904 1.8339 -1.7428 1.7848 H 0 0 0 0 0 0 | |
| 53905 1.9289 -2.6636 0.2708 H 0 0 0 0 0 0 | |
| 53906 0.3602 -2.2997 1.0116 H 0 0 0 0 0 0 | |
| 53907 1 2 2 0 0 0 | |
| 53908 1 6 1 0 0 0 | |
| 53909 2 3 1 0 0 0 | |
| 53910 2 20 1 0 0 0 | |
| 53911 3 4 2 0 0 0 | |
| 53912 4 5 1 0 0 0 | |
| 53913 4 7 1 0 0 0 | |
| 53914 5 6 2 0 0 0 | |
| 53915 5 10 1 0 0 0 | |
| 53916 6 19 1 0 0 0 | |
| 53917 7 8 2 0 0 0 | |
| 53918 8 9 1 0 0 0 | |
| 53919 8 29 1 0 0 0 | |
| 53920 9 10 2 0 0 0 | |
| 53921 9 11 1 0 0 0 | |
| 53922 10 21 1 0 0 0 | |
| 53923 11 12 1 0 0 0 | |
| 53924 11 30 1 0 0 0 | |
| 53925 11 31 1 0 0 0 | |
| 53926 12 13 1 0 0 0 | |
| 53927 12 28 1 0 0 0 | |
| 53928 13 14 2 0 0 0 | |
| 53929 13 18 1 0 0 0 | |
| 53930 14 15 1 0 0 0 | |
| 53931 14 32 1 0 0 0 | |
| 53932 15 16 2 0 0 0 | |
| 53933 15 25 1 0 0 0 | |
| 53934 16 17 1 0 0 0 | |
| 53935 16 33 1 0 0 0 | |
| 53936 17 18 2 0 0 0 | |
| 53937 17 34 1 0 0 0 | |
| 53938 18 22 1 0 0 0 | |
| 53939 19 35 1 0 0 0 | |
| 53940 19 36 1 0 0 0 | |
| 53941 20 37 1 0 0 0 | |
| 53942 20 38 1 0 0 0 | |
| 53943 21 39 1 0 0 0 | |
| 53944 21 40 1 0 0 0 | |
| 53945 21 41 1 0 0 0 | |
| 53946 22 24 1 0 0 0 | |
| 53947 23 24 1 0 0 0 | |
| 53948 23 42 1 0 0 0 | |
| 53949 23 43 1 0 0 0 | |
| 53950 23 44 1 0 0 0 | |
| 53951 24 45 1 0 0 0 | |
| 53952 24 46 1 0 0 0 | |
| 53953 25 27 1 0 0 0 | |
| 53954 26 27 1 0 0 0 | |
| 53955 26 47 1 0 0 0 | |
| 53956 26 48 1 0 0 0 | |
| 53957 26 49 1 0 0 0 | |
| 53958 27 50 1 0 0 0 | |
| 53959 27 51 1 0 0 0 | |
| 53960 28 52 1 0 0 0 | |
| 53961 28 53 1 0 0 0 | |
| 53962 28 54 1 0 0 0 | |
| 53963 M END | |
| 53964 > <Name> | |
| 53965 9-14j | |
| 53966 | |
| 53967 > <Family> | |
| 53968 J.1 | |
| 53969 | |
| 53970 > <PC_uM> | |
| 53971 0.167000 | |
| 53972 | |
| 53973 > <TG_uM> | |
| 53974 0.029000 | |
| 53975 | |
| 53976 > <RL_uM> | |
| 53977 0.530000 | |
| 53978 | |
| 53979 > <set> | |
| 53980 0 | |
| 53981 | |
| 53982 $$$$ | |
| 53983 9-14k | |
| 53984 Cerius2 12180216033D 1 1.00000 | |
| 53985 Structure written by MMmdl. | |
| 53986 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 53987 -4.5837 -1.5213 1.5086 N 0 0 0 0 0 0 | |
| 53988 -4.6882 -2.7788 1.1073 C 0 0 0 0 0 0 | |
| 53989 -3.6626 -3.5236 0.7263 N 0 0 0 0 0 0 | |
| 53990 -2.4544 -2.9872 0.7483 C 0 0 0 0 0 0 | |
| 53991 -2.1886 -1.6753 1.1580 C 0 0 0 0 0 0 | |
| 53992 -3.3582 -0.9742 1.5300 C 0 0 0 0 0 0 | |
| 53993 -1.4967 -3.8125 0.3394 N 0 0 0 0 0 0 | |
| 53994 -0.2190 -3.3759 0.2984 C 0 0 0 0 0 0 | |
| 53995 0.1915 -2.1063 0.6709 C 0 0 0 0 0 0 | |
| 53996 -0.8082 -1.2296 1.1388 C 0 0 0 0 0 0 | |
| 53997 1.6637 -1.7641 0.5468 C 0 0 0 0 0 0 | |
| 53998 1.8910 -0.7660 -0.5090 N 0 0 0 0 0 0 | |
| 53999 2.9120 0.1803 -0.3239 C 0 0 0 0 0 0 | |
| 54000 2.6147 1.5192 -0.6465 C 0 0 0 0 0 0 | |
| 54001 3.5539 2.5489 -0.4879 C 0 0 0 0 0 0 | |
| 54002 4.8289 2.2211 -0.0191 C 0 0 0 0 0 0 | |
| 54003 5.1549 0.8975 0.2944 C 0 0 0 0 0 0 | |
| 54004 4.2119 -0.1279 0.1436 C 0 0 0 0 0 0 | |
| 54005 -3.3564 0.3452 1.9584 N 0 0 0 0 0 0 | |
| 54006 -5.9281 -3.3384 1.0826 N 0 0 0 0 0 0 | |
| 54007 -0.4378 0.1591 1.5990 C 0 0 0 0 0 0 | |
| 54008 4.4792 -1.4516 0.3944 O 0 0 0 0 0 0 | |
| 54009 5.7879 -1.7881 0.8497 C 0 0 0 0 0 0 | |
| 54010 3.1977 3.9669 -0.8515 C 0 0 0 0 0 0 | |
| 54011 3.9572 4.9080 -0.2123 F 0 0 0 0 0 0 | |
| 54012 1.9017 4.2937 -0.5591 F 0 0 0 0 0 0 | |
| 54013 3.3465 4.2235 -2.1863 F 0 0 0 0 0 0 | |
| 54014 1.7257 -1.1929 -1.9002 C 0 0 0 0 0 0 | |
| 54015 0.4960 -4.1130 -0.0661 H 0 0 0 0 0 0 | |
| 54016 2.2458 -2.6693 0.3314 H 0 0 0 0 0 0 | |
| 54017 2.0052 -1.4082 1.5277 H 0 0 0 0 0 0 | |
| 54018 1.6169 1.7638 -1.0136 H 0 0 0 0 0 0 | |
| 54019 5.5858 2.9959 0.1036 H 0 0 0 0 0 0 | |
| 54020 6.1643 0.7036 0.6477 H 0 0 0 0 0 0 | |
| 54021 -2.9109 0.5021 2.8589 H 0 0 0 0 0 0 | |
| 54022 -3.0204 1.0175 1.2733 H 0 0 0 0 0 0 | |
| 54023 -6.0440 -4.2931 0.7762 H 0 0 0 0 0 0 | |
| 54024 -6.7284 -2.7908 1.3630 H 0 0 0 0 0 0 | |
| 54025 -0.8174 0.3410 2.6080 H 0 0 0 0 0 0 | |
| 54026 -0.8260 0.9062 0.9008 H 0 0 0 0 0 0 | |
| 54027 0.6394 0.3177 1.6731 H 0 0 0 0 0 0 | |
| 54028 5.8183 -2.8715 1.0001 H 0 0 0 0 0 0 | |
| 54029 6.0043 -1.3123 1.8116 H 0 0 0 0 0 0 | |
| 54030 6.5433 -1.5350 0.0987 H 0 0 0 0 0 0 | |
| 54031 1.6567 -0.3357 -2.5795 H 0 0 0 0 0 0 | |
| 54032 0.8052 -1.7708 -2.0281 H 0 0 0 0 0 0 | |
| 54033 2.5676 -1.8200 -2.2143 H 0 0 0 0 0 0 | |
| 54034 1 2 2 0 0 0 | |
| 54035 1 6 1 0 0 0 | |
| 54036 2 3 1 0 0 0 | |
| 54037 2 20 1 0 0 0 | |
| 54038 3 4 2 0 0 0 | |
| 54039 4 5 1 0 0 0 | |
| 54040 4 7 1 0 0 0 | |
| 54041 5 6 2 0 0 0 | |
| 54042 5 10 1 0 0 0 | |
| 54043 6 19 1 0 0 0 | |
| 54044 7 8 2 0 0 0 | |
| 54045 8 9 1 0 0 0 | |
| 54046 8 29 1 0 0 0 | |
| 54047 9 10 2 0 0 0 | |
| 54048 9 11 1 0 0 0 | |
| 54049 10 21 1 0 0 0 | |
| 54050 11 12 1 0 0 0 | |
| 54051 11 30 1 0 0 0 | |
| 54052 11 31 1 0 0 0 | |
| 54053 12 13 1 0 0 0 | |
| 54054 12 28 1 0 0 0 | |
| 54055 13 14 2 0 0 0 | |
| 54056 13 18 1 0 0 0 | |
| 54057 14 15 1 0 0 0 | |
| 54058 14 32 1 0 0 0 | |
| 54059 15 16 2 0 0 0 | |
| 54060 15 24 1 0 0 0 | |
| 54061 16 17 1 0 0 0 | |
| 54062 16 33 1 0 0 0 | |
| 54063 17 18 2 0 0 0 | |
| 54064 17 34 1 0 0 0 | |
| 54065 18 22 1 0 0 0 | |
| 54066 19 35 1 0 0 0 | |
| 54067 19 36 1 0 0 0 | |
| 54068 20 37 1 0 0 0 | |
| 54069 20 38 1 0 0 0 | |
| 54070 21 39 1 0 0 0 | |
| 54071 21 40 1 0 0 0 | |
| 54072 21 41 1 0 0 0 | |
| 54073 22 23 1 0 0 0 | |
| 54074 23 42 1 0 0 0 | |
| 54075 23 43 1 0 0 0 | |
| 54076 23 44 1 0 0 0 | |
| 54077 24 25 1 0 0 0 | |
| 54078 24 26 1 0 0 0 | |
| 54079 24 27 1 0 0 0 | |
| 54080 28 45 1 0 0 0 | |
| 54081 28 46 1 0 0 0 | |
| 54082 28 47 1 0 0 0 | |
| 54083 M END | |
| 54084 > <Name> | |
| 54085 9-14k | |
| 54086 | |
| 54087 > <Family> | |
| 54088 J.1 | |
| 54089 | |
| 54090 > <PC_uM> | |
| 54091 0.093000 | |
| 54092 | |
| 54093 > <TG_uM> | |
| 54094 0.038000 | |
| 54095 | |
| 54096 > <RL_uM> | |
| 54097 0.230000 | |
| 54098 | |
| 54099 > <set> | |
| 54100 0 | |
| 54101 | |
| 54102 $$$$ | |
| 54103 9-14l | |
| 54104 Cerius2 12180216033D 1 1.00000 | |
| 54105 Structure written by MMmdl. | |
| 54106 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 54107 -4.6292 -2.6458 0.9189 N 0 0 0 0 0 0 | |
| 54108 -4.5988 -3.6548 0.0615 C 0 0 0 0 0 0 | |
| 54109 -3.4944 -4.1130 -0.5066 N 0 0 0 0 0 0 | |
| 54110 -2.3454 -3.5346 -0.2024 C 0 0 0 0 0 0 | |
| 54111 -2.2221 -2.4626 0.6898 C 0 0 0 0 0 0 | |
| 54112 -3.4639 -2.0560 1.2283 C 0 0 0 0 0 0 | |
| 54113 -1.2989 -4.0655 -0.8261 N 0 0 0 0 0 0 | |
| 54114 -0.0661 -3.5620 -0.5981 C 0 0 0 0 0 0 | |
| 54115 0.2065 -2.5120 0.2621 C 0 0 0 0 0 0 | |
| 54116 -0.8927 -1.9358 0.9303 C 0 0 0 0 0 0 | |
| 54117 1.6413 -2.0558 0.4049 C 0 0 0 0 0 0 | |
| 54118 1.8300 -0.7869 -0.2788 N 0 0 0 0 0 0 | |
| 54119 3.0074 -0.0478 -0.2685 C 0 0 0 0 0 0 | |
| 54120 4.1534 -0.5308 0.3871 C 0 0 0 0 0 0 | |
| 54121 5.3390 0.2003 0.4243 C 0 0 0 0 0 0 | |
| 54122 5.4052 1.4451 -0.1874 C 0 0 0 0 0 0 | |
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| 54128 4.3788 3.2484 -1.4353 C 0 0 0 0 0 0 | |
| 54129 3.2846 3.8196 -2.0799 C 0 0 0 0 0 0 | |
| 54130 2.0827 3.1298 -2.1301 C 0 0 0 0 0 0 | |
| 54131 1.9769 1.8659 -1.5404 C 0 0 0 0 0 0 | |
| 54132 0.7309 -4.0514 -1.1567 H 0 0 0 0 0 0 | |
| 54133 2.3167 -2.8078 -0.0223 H 0 0 0 0 0 0 | |
| 54134 1.8895 -1.9834 1.4705 H 0 0 0 0 0 0 | |
| 54135 1.0802 -0.5025 -0.9008 H 0 0 0 0 0 0 | |
| 54136 4.1523 -1.5011 0.8792 H 0 0 0 0 0 0 | |
| 54137 6.2119 -0.2046 0.9328 H 0 0 0 0 0 0 | |
| 54138 6.3423 1.9998 -0.1458 H 0 0 0 0 0 0 | |
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| 54140 -3.3389 -0.0992 1.7788 H 0 0 0 0 0 0 | |
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| 54144 -1.0307 -1.0382 2.8794 H 0 0 0 0 0 0 | |
| 54145 -1.1889 0.1135 1.5061 H 0 0 0 0 0 0 | |
| 54146 5.3132 3.8090 -1.4011 H 0 0 0 0 0 0 | |
| 54147 3.3717 4.8029 -2.5377 H 0 0 0 0 0 0 | |
| 54148 1.2202 3.5712 -2.6266 H 0 0 0 0 0 0 | |
| 54149 1.0094 1.3730 -1.6034 H 0 0 0 0 0 0 | |
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| 54195 25 43 1 0 0 0 | |
| 54196 M END | |
| 54197 > <Name> | |
| 54198 9-14l | |
| 54199 | |
| 54200 > <Family> | |
| 54201 J.1 | |
| 54202 | |
| 54203 > <PC_uM> | |
| 54204 0.100000 | |
| 54205 | |
| 54206 > <TG_uM> | |
| 54207 0.026000 | |
| 54208 | |
| 54209 > <RL_uM> | |
| 54210 0.130000 | |
| 54211 | |
| 54212 > <set> | |
| 54213 0 | |
| 54214 | |
| 54215 $$$$ | |
| 54216 9-14m | |
| 54217 Cerius2 12180216033D 1 1.00000 | |
| 54218 Structure written by MMmdl. | |
| 54219 46 49 0 0 0 0 0 0 0 0999 V2000 | |
| 54220 -4.5268 -2.3219 1.6574 N 0 0 0 0 0 0 | |
| 54221 -4.5667 -3.5566 1.1804 C 0 0 0 0 0 0 | |
| 54222 -3.5092 -4.2119 0.7287 N 0 0 0 0 0 0 | |
| 54223 -2.3356 -3.6038 0.7540 C 0 0 0 0 0 0 | |
| 54224 -2.1385 -2.3038 1.2341 C 0 0 0 0 0 0 | |
| 54225 -3.3363 -1.7022 1.6826 C 0 0 0 0 0 0 | |
| 54226 -1.3408 -4.3444 0.2771 N 0 0 0 0 0 0 | |
| 54227 -0.0921 -3.8308 0.2394 C 0 0 0 0 0 0 | |
| 54228 0.2510 -2.5617 0.6762 C 0 0 0 0 0 0 | |
| 54229 -0.7894 -1.7711 1.2046 C 0 0 0 0 0 0 | |
| 54230 1.6974 -2.1286 0.5521 C 0 0 0 0 0 0 | |
| 54231 1.8675 -1.1082 -0.4955 N 0 0 0 0 0 0 | |
| 54232 2.9210 -0.1865 -0.3241 C 0 0 0 0 0 0 | |
| 54233 4.2059 -0.6348 0.0294 C 0 0 0 0 0 0 | |
| 54234 5.2651 0.2577 0.1777 C 0 0 0 0 0 0 | |
| 54235 5.0613 1.6187 -0.0283 C 0 0 0 0 0 0 | |
| 54236 3.7970 2.1082 -0.3835 C 0 0 0 0 0 0 | |
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| 54241 3.6046 3.4856 -0.5851 C 0 0 0 0 0 0 | |
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| 54243 1.2746 3.1295 -1.0750 C 0 0 0 0 0 0 | |
| 54244 1.4518 1.7580 -0.8790 C 0 0 0 0 0 0 | |
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| 54258 0.5677 -0.1363 1.7228 H 0 0 0 0 0 0 | |
| 54259 4.4361 4.1812 -0.4719 H 0 0 0 0 0 0 | |
| 54260 2.2205 5.0626 -1.0810 H 0 0 0 0 0 0 | |
| 54261 0.2932 3.5189 -1.3392 H 0 0 0 0 0 0 | |
| 54262 0.5866 1.1057 -0.9931 H 0 0 0 0 0 0 | |
| 54263 1.6994 -0.6842 -2.5786 H 0 0 0 0 0 0 | |
| 54264 0.7385 -2.0471 -2.0233 H 0 0 0 0 0 0 | |
| 54265 2.4966 -2.2229 -2.1835 H 0 0 0 0 0 0 | |
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| 54270 3 4 2 0 0 0 | |
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| 54312 26 44 1 0 0 0 | |
| 54313 26 45 1 0 0 0 | |
| 54314 26 46 1 0 0 0 | |
| 54315 M END | |
| 54316 > <Name> | |
| 54317 9-14m | |
| 54318 | |
| 54319 > <Family> | |
| 54320 J.1 | |
| 54321 | |
| 54322 > <PC_uM> | |
| 54323 0.150000 | |
| 54324 | |
| 54325 > <TG_uM> | |
| 54326 0.016000 | |
| 54327 | |
| 54328 > <RL_uM> | |
| 54329 0.140000 | |
| 54330 | |
| 54331 > <set> | |
| 54332 1 | |
| 54333 | |
| 54334 $$$$ | |
| 54335 9-15a | |
| 54336 Cerius2 12180216033D 1 1.00000 | |
| 54337 Structure written by MMmdl. | |
| 54338 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 54339 -4.9926 -0.3128 0.5250 N 0 0 0 0 0 0 | |
| 54340 -4.9549 -1.6082 0.8284 C 0 0 0 0 0 0 | |
| 54341 -3.8952 -2.2382 1.3271 N 0 0 0 0 0 0 | |
| 54342 -2.7911 -1.5349 1.5287 C 0 0 0 0 0 0 | |
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| 54344 -3.8851 0.4032 0.7525 C 0 0 0 0 0 0 | |
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| 54346 -0.5777 -1.5361 2.2339 C 0 0 0 0 0 0 | |
| 54347 -0.3964 -0.1860 1.9899 C 0 0 0 0 0 0 | |
| 54348 -1.4910 0.5032 1.4750 C 0 0 0 0 0 0 | |
| 54349 0.9279 0.4833 2.2368 C 0 0 0 0 0 0 | |
| 54350 1.7872 0.3162 1.0769 N 0 0 0 0 0 0 | |
| 54351 3.1128 0.7332 1.0108 C 0 0 0 0 0 0 | |
| 54352 3.7116 1.4032 2.0920 C 0 0 0 0 0 0 | |
| 54353 5.0436 1.8108 2.0541 C 0 0 0 0 0 0 | |
| 54354 5.8188 1.5431 0.9337 C 0 0 0 0 0 0 | |
| 54355 5.2780 0.8565 -0.1590 C 0 0 0 0 0 0 | |
| 54356 3.9202 0.4340 -0.1346 C 0 0 0 0 0 0 | |
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| 54358 -6.0823 -2.3393 0.6121 N 0 0 0 0 0 0 | |
| 54359 6.0893 0.5839 -1.2736 C 0 0 0 0 0 0 | |
| 54360 5.5904 -0.1088 -2.3741 C 0 0 0 0 0 0 | |
| 54361 4.2725 -0.5408 -2.3717 C 0 0 0 0 0 0 | |
| 54362 3.4526 -0.2751 -1.2703 C 0 0 0 0 0 0 | |
| 54363 0.2363 -2.1474 2.6212 H 0 0 0 0 0 0 | |
| 54364 -1.3988 1.5632 1.2456 H 0 0 0 0 0 0 | |
| 54365 1.3874 0.0395 3.1286 H 0 0 0 0 0 0 | |
| 54366 0.7678 1.5482 2.4453 H 0 0 0 0 0 0 | |
| 54367 1.3199 0.0521 0.2145 H 0 0 0 0 0 0 | |
| 54368 3.1459 1.6380 2.9912 H 0 0 0 0 0 0 | |
| 54369 5.4753 2.3384 2.9028 H 0 0 0 0 0 0 | |
| 54370 6.8580 1.8711 0.9258 H 0 0 0 0 0 0 | |
| 54371 -3.4888 2.4219 0.9833 H 0 0 0 0 0 0 | |
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| 54374 -6.9027 -1.8903 0.2322 H 0 0 0 0 0 0 | |
| 54375 7.1295 0.9097 -1.2923 H 0 0 0 0 0 0 | |
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| 54421 24 40 1 0 0 0 | |
| 54422 M END | |
| 54423 > <Name> | |
| 54424 9-15a | |
| 54425 | |
| 54426 > <Family> | |
| 54427 J.1 | |
| 54428 | |
| 54429 > <PC_uM> | |
| 54430 0.260000 | |
| 54431 | |
| 54432 > <TG_uM> | |
| 54433 0.150000 | |
| 54434 | |
| 54435 > <RL_uM> | |
| 54436 0.230000 | |
| 54437 | |
| 54438 > <set> | |
| 54439 1 | |
| 54440 | |
| 54441 $$$$ | |
| 54442 9-15b | |
| 54443 Cerius2 12180216033D 1 1.00000 | |
| 54444 Structure written by MMmdl. | |
| 54445 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 54446 -4.9636 -0.2319 -0.5012 N 0 0 0 0 0 0 | |
| 54447 -4.9909 -1.5369 -0.2405 C 0 0 0 0 0 0 | |
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| 54456 0.9970 0.2074 1.1963 C 0 0 0 0 0 0 | |
| 54457 1.7578 0.2740 -0.0391 N 0 0 0 0 0 0 | |
| 54458 3.0489 0.7507 -0.1334 C 0 0 0 0 0 0 | |
| 54459 3.6799 0.7554 -1.3861 C 0 0 0 0 0 0 | |
| 54460 4.9923 1.2164 -1.5427 C 0 0 0 0 0 0 | |
| 54461 5.6952 1.6806 -0.4371 C 0 0 0 0 0 0 | |
| 54462 5.0945 1.6847 0.8170 C 0 0 0 0 0 0 | |
| 54463 3.7807 1.2207 0.9639 C 0 0 0 0 0 0 | |
| 54464 -3.8278 1.7667 -0.5680 N 0 0 0 0 0 0 | |
| 54465 -6.1565 -2.2011 -0.4694 N 0 0 0 0 0 0 | |
| 54466 7.3089 2.2487 -0.6196 Cl 0 0 0 0 0 0 | |
| 54467 0.1773 -2.4029 1.4888 H 0 0 0 0 0 0 | |
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| 54469 1.5256 -0.4013 1.9403 H 0 0 0 0 0 0 | |
| 54470 0.8707 1.2092 1.6253 H 0 0 0 0 0 0 | |
| 54471 1.2817 -0.0109 -0.8933 H 0 0 0 0 0 0 | |
| 54472 3.1487 0.3939 -2.2659 H 0 0 0 0 0 0 | |
| 54473 5.4502 1.2058 -2.5287 H 0 0 0 0 0 0 | |
| 54474 5.6350 2.0446 1.6894 H 0 0 0 0 0 0 | |
| 54475 3.3465 1.2391 1.9613 H 0 0 0 0 0 0 | |
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| 54477 -4.7162 2.1269 -0.9045 H 0 0 0 0 0 0 | |
| 54478 -6.2168 -3.1912 -0.2824 H 0 0 0 0 0 0 | |
| 54479 -6.9567 -1.6973 -0.8229 H 0 0 0 0 0 0 | |
| 54480 1 2 2 0 0 0 | |
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| 54516 M END | |
| 54517 > <Name> | |
| 54518 9-15b | |
| 54519 | |
| 54520 > <Family> | |
| 54521 J.1 | |
| 54522 | |
| 54523 > <PC_uM> | |
| 54524 0.970000 | |
| 54525 | |
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| 54527 0.300000 | |
| 54528 | |
| 54529 > <RL_uM> | |
| 54530 0.720000 | |
| 54531 | |
| 54532 > <set> | |
| 54533 0 | |
| 54534 | |
| 54535 $$$$ | |
| 54536 9-15c | |
| 54537 Cerius2 12180216033D 1 1.00000 | |
| 54538 Structure written by MMmdl. | |
| 54539 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 54540 -5.6202 -1.3563 -0.3519 N 0 0 0 0 0 0 | |
| 54541 -5.5423 -2.6169 0.0677 C 0 0 0 0 0 0 | |
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| 54550 0.2312 -0.1870 1.3810 C 0 0 0 0 0 0 | |
| 54551 1.0675 -0.3108 0.1999 N 0 0 0 0 0 0 | |
| 54552 2.3372 0.2199 0.0764 C 0 0 0 0 0 0 | |
| 54553 3.0404 0.0057 -1.1167 C 0 0 0 0 0 0 | |
| 54554 4.3258 0.5181 -1.2930 C 0 0 0 0 0 0 | |
| 54555 4.9553 1.2107 -0.2579 C 0 0 0 0 0 0 | |
| 54556 4.2703 1.4586 0.9388 C 0 0 0 0 0 0 | |
| 54557 2.9697 0.9553 1.0938 C 0 0 0 0 0 0 | |
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| 54559 -6.6388 -3.4056 -0.0995 N 0 0 0 0 0 0 | |
| 54560 4.9874 0.2711 -2.4685 O 0 0 0 0 0 0 | |
| 54561 4.6515 1.2738 -3.4341 C 0 0 0 0 0 0 | |
| 54562 4.9515 2.1883 1.8804 O 0 0 0 0 0 0 | |
| 54563 4.2757 2.4731 3.1030 C 0 0 0 0 0 0 | |
| 54564 6.2203 1.7140 -0.4478 O 0 0 0 0 0 0 | |
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| 54567 -2.1112 0.7108 0.2614 H 0 0 0 0 0 0 | |
| 54568 0.7438 -0.5950 2.2610 H 0 0 0 0 0 0 | |
| 54569 0.0154 0.8683 1.5895 H 0 0 0 0 0 0 | |
| 54570 0.6639 -0.7927 -0.6018 H 0 0 0 0 0 0 | |
| 54571 2.5836 -0.5651 -1.9230 H 0 0 0 0 0 0 | |
| 54572 2.4305 1.1330 2.0187 H 0 0 0 0 0 0 | |
| 54573 -4.2230 1.4631 -0.1233 H 0 0 0 0 0 0 | |
| 54574 -5.5680 0.9459 -1.0397 H 0 0 0 0 0 0 | |
| 54575 -6.6176 -4.3683 0.2028 H 0 0 0 0 0 0 | |
| 54576 -7.4674 -3.0231 -0.5312 H 0 0 0 0 0 0 | |
| 54577 5.2303 1.0711 -4.3402 H 0 0 0 0 0 0 | |
| 54578 4.9190 2.2739 -3.0754 H 0 0 0 0 0 0 | |
| 54579 3.5877 1.2308 -3.6920 H 0 0 0 0 0 0 | |
| 54580 4.9560 3.0579 3.7294 H 0 0 0 0 0 0 | |
| 54581 4.0339 1.5523 3.6435 H 0 0 0 0 0 0 | |
| 54582 3.3811 3.0787 2.9258 H 0 0 0 0 0 0 | |
| 54583 8.1838 1.1886 -0.1880 H 0 0 0 0 0 0 | |
| 54584 7.1251 -0.1672 -0.6151 H 0 0 0 0 0 0 | |
| 54585 7.0931 0.5295 1.0432 H 0 0 0 0 0 0 | |
| 54586 1 2 2 0 0 0 | |
| 54587 1 6 1 0 0 0 | |
| 54588 2 3 1 0 0 0 | |
| 54589 2 20 1 0 0 0 | |
| 54590 3 4 2 0 0 0 | |
| 54591 4 5 1 0 0 0 | |
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| 54593 5 6 2 0 0 0 | |
| 54594 5 10 1 0 0 0 | |
| 54595 6 19 1 0 0 0 | |
| 54596 7 8 2 0 0 0 | |
| 54597 8 9 1 0 0 0 | |
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| 54599 9 10 2 0 0 0 | |
| 54600 9 11 1 0 0 0 | |
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| 54604 11 30 1 0 0 0 | |
| 54605 12 13 1 0 0 0 | |
| 54606 12 31 1 0 0 0 | |
| 54607 13 14 2 0 0 0 | |
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| 54609 14 15 1 0 0 0 | |
| 54610 14 32 1 0 0 0 | |
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| 54615 17 18 2 0 0 0 | |
| 54616 17 23 1 0 0 0 | |
| 54617 18 33 1 0 0 0 | |
| 54618 19 34 1 0 0 0 | |
| 54619 19 35 1 0 0 0 | |
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| 54625 22 40 1 0 0 0 | |
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| 54627 24 41 1 0 0 0 | |
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| 54630 25 26 1 0 0 0 | |
| 54631 26 44 1 0 0 0 | |
| 54632 26 45 1 0 0 0 | |
| 54633 26 46 1 0 0 0 | |
| 54634 M END | |
| 54635 > <Name> | |
| 54636 9-15c | |
| 54637 | |
| 54638 > <Family> | |
| 54639 J.1 | |
| 54640 | |
| 54641 > <PC_uM> | |
| 54642 2.000000 | |
| 54643 | |
| 54644 > <TG_uM> | |
| 54645 0.130000 | |
| 54646 | |
| 54647 > <RL_uM> | |
| 54648 0.810000 | |
| 54649 | |
| 54650 > <set> | |
| 54651 0 | |
| 54652 | |
| 54653 $$$$ | |
| 54654 9-16d | |
| 54655 Cerius2 12180216033D 1 1.00000 | |
| 54656 Structure written by MMmdl. | |
| 54657 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 54658 -5.1436 -0.7906 -0.4527 N 0 0 0 0 0 0 | |
| 54659 -5.0617 -2.0798 -0.1312 C 0 0 0 0 0 0 | |
| 54660 -3.9936 -2.6588 0.4097 N 0 0 0 0 0 0 | |
| 54661 -2.9276 -1.9068 0.6382 C 0 0 0 0 0 0 | |
| 54662 -2.8985 -0.5462 0.3412 C 0 0 0 0 0 0 | |
| 54663 -4.0752 -0.0257 -0.1989 C 0 0 0 0 0 0 | |
| 54664 -1.8668 -2.5232 1.1681 N 0 0 0 0 0 0 | |
| 54665 -0.7397 -1.8065 1.4152 C 0 0 0 0 0 0 | |
| 54666 -0.6070 -0.4533 1.1589 C 0 0 0 0 0 0 | |
| 54667 -1.7126 0.1828 0.5993 C 0 0 0 0 0 0 | |
| 54668 0.6792 0.2787 1.4383 C 0 0 0 0 0 0 | |
| 54669 1.5273 0.2460 0.2609 N 0 0 0 0 0 0 | |
| 54670 2.7998 0.7895 0.1527 C 0 0 0 0 0 0 | |
| 54671 3.4592 0.6063 -1.0808 C 0 0 0 0 0 0 | |
| 54672 4.7493 1.0883 -1.3242 C 0 0 0 0 0 0 | |
| 54673 5.4107 1.7758 -0.3167 C 0 0 0 0 0 0 | |
| 54674 4.7874 1.9723 0.9200 C 0 0 0 0 0 0 | |
| 54675 3.4936 1.4869 1.1681 C 0 0 0 0 0 0 | |
| 54676 -4.1950 1.3012 -0.5717 N 0 0 0 0 0 0 | |
| 54677 -6.1495 -2.8605 -0.3750 N 0 0 0 0 0 0 | |
| 54678 5.2386 0.8226 -2.5730 O 0 0 0 0 0 0 | |
| 54679 6.5657 1.2673 -2.8506 C 0 0 0 0 0 0 | |
| 54680 2.8499 1.6617 2.3675 O 0 0 0 0 0 0 | |
| 54681 3.5374 2.3558 3.4056 C 0 0 0 0 0 0 | |
| 54682 0.0850 -2.3791 1.8370 H 0 0 0 0 0 0 | |
| 54683 -1.6558 1.2425 0.3579 H 0 0 0 0 0 0 | |
| 54684 1.1774 -0.1975 2.2912 H 0 0 0 0 0 0 | |
| 54685 0.4427 1.3125 1.7173 H 0 0 0 0 0 0 | |
| 54686 1.1244 -0.1805 -0.5719 H 0 0 0 0 0 0 | |
| 54687 2.9526 0.0670 -1.8815 H 0 0 0 0 0 0 | |
| 54688 6.4121 2.1759 -0.4508 H 0 0 0 0 0 0 | |
| 54689 5.3501 2.5166 1.6745 H 0 0 0 0 0 0 | |
| 54690 -3.7699 2.0105 0.0170 H 0 0 0 0 0 0 | |
| 54691 -5.0982 1.5609 -0.9579 H 0 0 0 0 0 0 | |
| 54692 -6.1225 -3.8447 -0.1531 H 0 0 0 0 0 0 | |
| 54693 -6.9748 -2.4514 -0.7881 H 0 0 0 0 0 0 | |
| 54694 6.8098 0.9662 -3.8736 H 0 0 0 0 0 0 | |
| 54695 7.2883 0.7906 -2.1803 H 0 0 0 0 0 0 | |
| 54696 6.6337 2.3587 -2.7980 H 0 0 0 0 0 0 | |
| 54697 2.8765 2.3866 4.2771 H 0 0 0 0 0 0 | |
| 54698 3.7503 3.3891 3.1133 H 0 0 0 0 0 0 | |
| 54699 4.4493 1.8255 3.6983 H 0 0 0 0 0 0 | |
| 54700 1 2 2 0 0 0 | |
| 54701 1 6 1 0 0 0 | |
| 54702 2 3 1 0 0 0 | |
| 54703 2 20 1 0 0 0 | |
| 54704 3 4 2 0 0 0 | |
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| 54706 4 7 1 0 0 0 | |
| 54707 5 6 2 0 0 0 | |
| 54708 5 10 1 0 0 0 | |
| 54709 6 19 1 0 0 0 | |
| 54710 7 8 2 0 0 0 | |
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| 54715 10 26 1 0 0 0 | |
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| 54717 11 27 1 0 0 0 | |
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| 54719 12 13 1 0 0 0 | |
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| 54728 16 31 1 0 0 0 | |
| 54729 17 18 2 0 0 0 | |
| 54730 17 32 1 0 0 0 | |
| 54731 18 23 1 0 0 0 | |
| 54732 19 33 1 0 0 0 | |
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| 54734 20 35 1 0 0 0 | |
| 54735 20 36 1 0 0 0 | |
| 54736 21 22 1 0 0 0 | |
| 54737 22 37 1 0 0 0 | |
| 54738 22 38 1 0 0 0 | |
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| 54740 23 24 1 0 0 0 | |
| 54741 24 40 1 0 0 0 | |
| 54742 24 41 1 0 0 0 | |
| 54743 24 42 1 0 0 0 | |
| 54744 M END | |
| 54745 > <Name> | |
| 54746 9-16d | |
| 54747 | |
| 54748 > <Family> | |
| 54749 J.1 | |
| 54750 | |
| 54751 > <PC_uM> | |
| 54752 0.750000 | |
| 54753 | |
| 54754 > <TG_uM> | |
| 54755 0.140000 | |
| 54756 | |
| 54757 > <RL_uM> | |
| 54758 0.460000 | |
| 54759 | |
| 54760 > <set> | |
| 54761 0 | |
| 54762 | |
| 54763 $$$$ | |
| 54764 25-9 | |
| 54765 Cerius2 12180216033D 1 1.00000 | |
| 54766 Structure written by MMmdl. | |
| 54767 34 36 0 0 0 0 0 0 0 0999 V2000 | |
| 54768 -4.9397 0.1292 -0.0740 N 0 0 0 0 0 0 | |
| 54769 -4.9930 -1.1876 0.1122 C 0 0 0 0 0 0 | |
| 54770 -3.9312 -1.9728 0.2671 N 0 0 0 0 0 0 | |
| 54771 -2.7323 -1.4116 0.2246 C 0 0 0 0 0 0 | |
| 54772 -2.5545 -0.0454 0.0361 C 0 0 0 0 0 0 | |
| 54773 -3.7281 0.6981 -0.0917 C 0 0 0 0 0 0 | |
| 54774 -1.6874 -2.2275 0.3685 N 0 0 0 0 0 0 | |
| 54775 -0.4314 -1.7025 0.3220 C 0 0 0 0 0 0 | |
| 54776 -0.1293 -0.3608 0.1318 C 0 0 0 0 0 0 | |
| 54777 -1.2345 0.4711 -0.0133 C 0 0 0 0 0 0 | |
| 54778 1.1385 0.1696 0.0820 N 0 0 0 0 0 0 | |
| 54779 2.3574 -0.6094 0.2215 C 0 0 0 0 0 0 | |
| 54780 3.5599 0.3011 0.1200 C 0 0 0 0 0 0 | |
| 54781 4.1454 0.5730 -1.1256 C 0 0 0 0 0 0 | |
| 54782 5.2459 1.4271 -1.2201 C 0 0 0 0 0 0 | |
| 54783 5.7672 2.0238 -0.0734 C 0 0 0 0 0 0 | |
| 54784 5.1868 1.7711 1.1684 C 0 0 0 0 0 0 | |
| 54785 4.0863 0.9174 1.2653 C 0 0 0 0 0 0 | |
| 54786 -3.7194 2.0630 -0.3155 N 0 0 0 0 0 0 | |
| 54787 -6.2221 -1.7711 0.1457 N 0 0 0 0 0 0 | |
| 54788 0.3559 -2.4427 0.4486 H 0 0 0 0 0 0 | |
| 54789 -1.0822 1.5368 -0.1721 H 0 0 0 0 0 0 | |
| 54790 1.2515 1.1712 -0.0657 H 0 0 0 0 0 0 | |
| 54791 2.4158 -1.3770 -0.5600 H 0 0 0 0 0 0 | |
| 54792 2.3753 -1.1275 1.1883 H 0 0 0 0 0 0 | |
| 54793 3.7434 0.1195 -2.0310 H 0 0 0 0 0 0 | |
| 54794 5.6954 1.6292 -2.1910 H 0 0 0 0 0 0 | |
| 54795 6.6246 2.6904 -0.1481 H 0 0 0 0 0 0 | |
| 54796 5.5900 2.2418 2.0635 H 0 0 0 0 0 0 | |
| 54797 3.6375 0.7348 2.2412 H 0 0 0 0 0 0 | |
| 54798 -3.0316 2.6301 0.1699 H 0 0 0 0 0 0 | |
| 54799 -4.6363 2.4929 -0.3975 H 0 0 0 0 0 0 | |
| 54800 -6.3023 -2.7676 0.2848 H 0 0 0 0 0 0 | |
| 54801 -7.0483 -1.2026 0.0306 H 0 0 0 0 0 0 | |
| 54802 1 2 2 0 0 0 | |
| 54803 1 6 1 0 0 0 | |
| 54804 2 3 1 0 0 0 | |
| 54805 2 20 1 0 0 0 | |
| 54806 3 4 2 0 0 0 | |
| 54807 4 5 1 0 0 0 | |
| 54808 4 7 1 0 0 0 | |
| 54809 5 6 2 0 0 0 | |
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| 54820 12 13 1 0 0 0 | |
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| 54827 15 16 2 0 0 0 | |
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| 54831 17 18 2 0 0 0 | |
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| 54834 19 31 1 0 0 0 | |
| 54835 19 32 1 0 0 0 | |
| 54836 20 33 1 0 0 0 | |
| 54837 20 34 1 0 0 0 | |
| 54838 M END | |
| 54839 > <Name> | |
| 54840 25-9 | |
| 54841 | |
| 54842 > <Family> | |
| 54843 J.1 | |
| 54844 | |
| 54845 > <PC_uM> | |
| 54846 2.700000 | |
| 54847 | |
| 54848 > <TG_uM> | |
| 54849 0.520000 | |
| 54850 | |
| 54851 > <RL_uM> | |
| 54852 2.100000 | |
| 54853 | |
| 54854 > <set> | |
| 54855 1 | |
| 54856 | |
| 54857 $$$$ | |
| 54858 25-10 | |
| 54859 Cerius2 12180216033D 1 1.00000 | |
| 54860 Structure written by MMmdl. | |
| 54861 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 54862 -4.6562 -0.1242 0.7060 N 0 0 0 0 0 0 | |
| 54863 -4.5910 -1.4454 0.8499 C 0 0 0 0 0 0 | |
| 54864 -3.4952 -2.1738 0.6562 N 0 0 0 0 0 0 | |
| 54865 -2.3914 -1.5448 0.2832 C 0 0 0 0 0 0 | |
| 54866 -2.3396 -0.1692 0.1015 C 0 0 0 0 0 0 | |
| 54867 -3.5320 0.5106 0.3529 C 0 0 0 0 0 0 | |
| 54868 -1.3149 -2.3003 0.0763 N 0 0 0 0 0 0 | |
| 54869 -0.1558 -1.7024 -0.3236 C 0 0 0 0 0 0 | |
| 54870 0.0328 -0.3394 -0.5425 C 0 0 0 0 0 0 | |
| 54871 -1.1166 0.4201 -0.3179 C 0 0 0 0 0 0 | |
| 54872 1.2269 0.2270 -0.9534 N 0 0 0 0 0 0 | |
| 54873 2.5245 -0.4568 -0.8059 C 0 0 0 0 0 0 | |
| 54874 3.5403 0.4099 -0.0852 C 0 0 0 0 0 0 | |
| 54875 4.7402 0.7730 -0.7156 C 0 0 0 0 0 0 | |
| 54876 5.6786 1.5640 -0.0503 C 0 0 0 0 0 0 | |
| 54877 5.4313 1.9975 1.2510 C 0 0 0 0 0 0 | |
| 54878 4.2473 1.6372 1.8917 C 0 0 0 0 0 0 | |
| 54879 3.3076 0.8452 1.2291 C 0 0 0 0 0 0 | |
| 54880 -3.6547 1.8780 0.1844 N 0 0 0 0 0 0 | |
| 54881 -5.7277 -2.0975 1.2165 N 0 0 0 0 0 0 | |
| 54882 1.2312 1.5354 -1.6154 C 0 0 0 0 0 0 | |
| 54883 0.6450 -2.4185 -0.4954 H 0 0 0 0 0 0 | |
| 54884 -1.0896 1.4992 -0.4526 H 0 0 0 0 0 0 | |
| 54885 2.8898 -0.7338 -1.8023 H 0 0 0 0 0 0 | |
| 54886 2.4551 -1.3866 -0.2319 H 0 0 0 0 0 0 | |
| 54887 4.9510 0.4430 -1.7322 H 0 0 0 0 0 0 | |
| 54888 6.6054 1.8414 -0.5494 H 0 0 0 0 0 0 | |
| 54889 6.1637 2.6153 1.7675 H 0 0 0 0 0 0 | |
| 54890 4.0546 1.9733 2.9088 H 0 0 0 0 0 0 | |
| 54891 2.3855 0.5703 1.7395 H 0 0 0 0 0 0 | |
| 54892 -2.8859 2.4729 0.4767 H 0 0 0 0 0 0 | |
| 54893 -4.5761 2.2548 0.3874 H 0 0 0 0 0 0 | |
| 54894 -5.7209 -3.1018 1.3163 H 0 0 0 0 0 0 | |
| 54895 -6.5794 -1.5751 1.3576 H 0 0 0 0 0 0 | |
| 54896 2.1686 1.7125 -2.1536 H 0 0 0 0 0 0 | |
| 54897 1.1078 2.3371 -0.8795 H 0 0 0 0 0 0 | |
| 54898 0.4309 1.6040 -2.3617 H 0 0 0 0 0 0 | |
| 54899 1 2 2 0 0 0 | |
| 54900 1 6 1 0 0 0 | |
| 54901 2 3 1 0 0 0 | |
| 54902 2 20 1 0 0 0 | |
| 54903 3 4 2 0 0 0 | |
| 54904 4 5 1 0 0 0 | |
| 54905 4 7 1 0 0 0 | |
| 54906 5 6 2 0 0 0 | |
| 54907 5 10 1 0 0 0 | |
| 54908 6 19 1 0 0 0 | |
| 54909 7 8 2 0 0 0 | |
| 54910 8 9 1 0 0 0 | |
| 54911 8 22 1 0 0 0 | |
| 54912 9 10 2 0 0 0 | |
| 54913 9 11 1 0 0 0 | |
| 54914 10 23 1 0 0 0 | |
| 54915 11 12 1 0 0 0 | |
| 54916 11 21 1 0 0 0 | |
| 54917 12 13 1 0 0 0 | |
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| 54920 13 14 2 0 0 0 | |
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| 54924 15 16 2 0 0 0 | |
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| 54926 16 17 1 0 0 0 | |
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| 54928 17 18 2 0 0 0 | |
| 54929 17 29 1 0 0 0 | |
| 54930 18 30 1 0 0 0 | |
| 54931 19 31 1 0 0 0 | |
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| 54935 21 35 1 0 0 0 | |
| 54936 21 36 1 0 0 0 | |
| 54937 21 37 1 0 0 0 | |
| 54938 M END | |
| 54939 > <Name> | |
| 54940 25-10 | |
| 54941 | |
| 54942 > <Family> | |
| 54943 J.1 | |
| 54944 | |
| 54945 > <PC_uM> | |
| 54946 0.068000 | |
| 54947 | |
| 54948 > <TG_uM> | |
| 54949 0.032000 | |
| 54950 | |
| 54951 > <RL_uM> | |
| 54952 0.140000 | |
| 54953 | |
| 54954 > <set> | |
| 54955 0 | |
| 54956 | |
| 54957 $$$$ | |
| 54958 25-11 | |
| 54959 Cerius2 12180216033D 1 1.00000 | |
| 54960 Structure written by MMmdl. | |
| 54961 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 54962 -5.7019 -0.3951 0.4244 N 0 0 0 0 0 0 | |
| 54963 -5.8076 -1.7019 0.6535 C 0 0 0 0 0 0 | |
| 54964 -4.7774 -2.5278 0.8098 N 0 0 0 0 0 0 | |
| 54965 -3.5567 -2.0213 0.7228 C 0 0 0 0 0 0 | |
| 54966 -3.3246 -0.6707 0.4868 C 0 0 0 0 0 0 | |
| 54967 -4.4677 0.1192 0.3616 C 0 0 0 0 0 0 | |
| 54968 -2.5449 -2.8774 0.8695 N 0 0 0 0 0 0 | |
| 54969 -1.2689 -2.4099 0.7782 C 0 0 0 0 0 0 | |
| 54970 -0.9136 -1.0892 0.5385 C 0 0 0 0 0 0 | |
| 54971 -1.9850 -0.2144 0.3911 C 0 0 0 0 0 0 | |
| 54972 0.3748 -0.6168 0.4425 N 0 0 0 0 0 0 | |
| 54973 1.5597 -1.4450 0.5836 C 0 0 0 0 0 0 | |
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| 54975 3.3679 -0.3994 -0.8442 C 0 0 0 0 0 0 | |
| 54976 4.4988 0.4056 -0.9870 C 0 0 0 0 0 0 | |
| 54977 5.0946 1.0034 0.1303 C 0 0 0 0 0 0 | |
| 54978 4.4946 0.8676 1.3872 C 0 0 0 0 0 0 | |
| 54979 3.3650 0.0554 1.5314 C 0 0 0 0 0 0 | |
| 54980 -4.4054 1.4749 0.0943 N 0 0 0 0 0 0 | |
| 54981 -7.0596 -2.2296 0.7325 N 0 0 0 0 0 0 | |
| 54982 4.9725 1.4289 2.5426 O 0 0 0 0 0 0 | |
| 54983 5.1794 2.8409 2.4429 C 0 0 0 0 0 0 | |
| 54984 6.2404 1.7395 -0.0329 O 0 0 0 0 0 0 | |
| 54985 7.3860 0.9000 0.1516 C 0 0 0 0 0 0 | |
| 54986 5.0547 0.5248 -2.2355 O 0 0 0 0 0 0 | |
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| 54988 -0.5118 -3.1798 0.9106 H 0 0 0 0 0 0 | |
| 54989 -1.7908 0.8380 0.1946 H 0 0 0 0 0 0 | |
| 54990 0.5249 0.3744 0.2632 H 0 0 0 0 0 0 | |
| 54991 1.5659 -2.2417 -0.1705 H 0 0 0 0 0 0 | |
| 54992 1.5785 -1.9283 1.5682 H 0 0 0 0 0 0 | |
| 54993 2.9325 -0.8787 -1.7194 H 0 0 0 0 0 0 | |
| 54994 2.9166 -0.0673 2.5168 H 0 0 0 0 0 0 | |
| 54995 -3.6827 2.0261 0.5462 H 0 0 0 0 0 0 | |
| 54996 -5.3047 1.9418 0.0193 H 0 0 0 0 0 0 | |
| 54997 -7.1797 -3.2169 0.9048 H 0 0 0 0 0 0 | |
| 54998 -7.8628 -1.6291 0.6176 H 0 0 0 0 0 0 | |
| 54999 5.0356 3.2671 3.4406 H 0 0 0 0 0 0 | |
| 55000 4.4654 3.3239 1.7659 H 0 0 0 0 0 0 | |
| 55001 6.2081 3.0512 2.1372 H 0 0 0 0 0 0 | |
| 55002 8.2774 1.5185 0.0116 H 0 0 0 0 0 0 | |
| 55003 7.4112 0.0942 -0.5900 H 0 0 0 0 0 0 | |
| 55004 7.4149 0.4873 1.1659 H 0 0 0 0 0 0 | |
| 55005 5.0187 1.7634 -3.8684 H 0 0 0 0 0 0 | |
| 55006 4.9171 2.6138 -2.3173 H 0 0 0 0 0 0 | |
| 55007 3.4960 1.7183 -2.9621 H 0 0 0 0 0 0 | |
| 55008 1 2 2 0 0 0 | |
| 55009 1 6 1 0 0 0 | |
| 55010 2 3 1 0 0 0 | |
| 55011 2 20 1 0 0 0 | |
| 55012 3 4 2 0 0 0 | |
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| 55016 5 10 1 0 0 0 | |
| 55017 6 19 1 0 0 0 | |
| 55018 7 8 2 0 0 0 | |
| 55019 8 9 1 0 0 0 | |
| 55020 8 27 1 0 0 0 | |
| 55021 9 10 2 0 0 0 | |
| 55022 9 11 1 0 0 0 | |
| 55023 10 28 1 0 0 0 | |
| 55024 11 12 1 0 0 0 | |
| 55025 11 29 1 0 0 0 | |
| 55026 12 13 1 0 0 0 | |
| 55027 12 30 1 0 0 0 | |
| 55028 12 31 1 0 0 0 | |
| 55029 13 14 2 0 0 0 | |
| 55030 13 18 1 0 0 0 | |
| 55031 14 15 1 0 0 0 | |
| 55032 14 32 1 0 0 0 | |
| 55033 15 16 2 0 0 0 | |
| 55034 15 25 1 0 0 0 | |
| 55035 16 17 1 0 0 0 | |
| 55036 16 23 1 0 0 0 | |
| 55037 17 18 2 0 0 0 | |
| 55038 17 21 1 0 0 0 | |
| 55039 18 33 1 0 0 0 | |
| 55040 19 34 1 0 0 0 | |
| 55041 19 35 1 0 0 0 | |
| 55042 20 36 1 0 0 0 | |
| 55043 20 37 1 0 0 0 | |
| 55044 21 22 1 0 0 0 | |
| 55045 22 38 1 0 0 0 | |
| 55046 22 39 1 0 0 0 | |
| 55047 22 40 1 0 0 0 | |
| 55048 23 24 1 0 0 0 | |
| 55049 24 41 1 0 0 0 | |
| 55050 24 42 1 0 0 0 | |
| 55051 24 43 1 0 0 0 | |
| 55052 25 26 1 0 0 0 | |
| 55053 26 44 1 0 0 0 | |
| 55054 26 45 1 0 0 0 | |
| 55055 26 46 1 0 0 0 | |
| 55056 M END | |
| 55057 > <Name> | |
| 55058 25-11 | |
| 55059 | |
| 55060 > <Family> | |
| 55061 J.1 | |
| 55062 | |
| 55063 > <PC_uM> | |
| 55064 14.100000 | |
| 55065 | |
| 55066 > <TG_uM> | |
| 55067 0.350000 | |
| 55068 | |
| 55069 > <RL_uM> | |
| 55070 3.300000 | |
| 55071 | |
| 55072 > <set> | |
| 55073 0 | |
| 55074 | |
| 55075 $$$$ | |
| 55076 25-12 | |
| 55077 Cerius2 12180216033D 1 1.00000 | |
| 55078 Structure written by MMmdl. | |
| 55079 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 55080 -4.4756 -3.4240 -0.5764 N 0 0 0 0 0 0 | |
| 55081 -4.2294 -4.4500 0.2343 C 0 0 0 0 0 0 | |
| 55082 -3.1873 -4.5296 1.0556 N 0 0 0 0 0 0 | |
| 55083 -2.3247 -3.5243 1.0630 C 0 0 0 0 0 0 | |
| 55084 -2.4769 -2.4017 0.2593 C 0 0 0 0 0 0 | |
| 55085 -3.6159 -2.3984 -0.5472 C 0 0 0 0 0 0 | |
| 55086 -1.2860 -3.6372 1.8877 N 0 0 0 0 0 0 | |
| 55087 -0.3646 -2.6331 1.9253 C 0 0 0 0 0 0 | |
| 55088 -0.3907 -1.4629 1.1663 C 0 0 0 0 0 0 | |
| 55089 -1.4938 -1.3754 0.3187 C 0 0 0 0 0 0 | |
| 55090 0.5826 -0.4814 1.2535 N 0 0 0 0 0 0 | |
| 55091 0.7763 0.5356 0.2058 C 0 0 0 0 0 0 | |
| 55092 2.2450 0.7495 -0.1177 C 0 0 0 0 0 0 | |
| 55093 2.8102 2.0288 -0.0210 C 0 0 0 0 0 0 | |
| 55094 4.1511 2.2235 -0.3451 C 0 0 0 0 0 0 | |
| 55095 4.9536 1.1405 -0.7211 C 0 0 0 0 0 0 | |
| 55096 4.4007 -0.1424 -0.8518 C 0 0 0 0 0 0 | |
| 55097 3.0465 -0.3268 -0.5510 C 0 0 0 0 0 0 | |
| 55098 -3.9003 -1.3665 -1.4237 N 0 0 0 0 0 0 | |
| 55099 -5.1079 -5.4891 0.2212 N 0 0 0 0 0 0 | |
| 55100 5.2565 -1.1278 -1.2716 O 0 0 0 0 0 0 | |
| 55101 4.7306 -2.4499 -1.3621 C 0 0 0 0 0 0 | |
| 55102 6.2781 1.3509 -1.0284 O 0 0 0 0 0 0 | |
| 55103 7.0747 1.2207 0.1545 C 0 0 0 0 0 0 | |
| 55104 4.6802 3.4820 -0.2163 O 0 0 0 0 0 0 | |
| 55105 4.5960 4.1754 -1.4665 C 0 0 0 0 0 0 | |
| 55106 1.3354 -0.3291 2.5032 C 0 0 0 0 0 0 | |
| 55107 0.4511 -2.8292 2.6189 H 0 0 0 0 0 0 | |
| 55108 -1.6400 -0.4966 -0.3039 H 0 0 0 0 0 0 | |
| 55109 0.3082 1.4718 0.5328 H 0 0 0 0 0 0 | |
| 55110 0.3038 0.2540 -0.7423 H 0 0 0 0 0 0 | |
| 55111 2.2071 2.8750 0.3026 H 0 0 0 0 0 0 | |
| 55112 2.5769 -1.3045 -0.6355 H 0 0 0 0 0 0 | |
| 55113 -3.7280 -0.4129 -1.1224 H 0 0 0 0 0 0 | |
| 55114 -4.7529 -1.4852 -1.9637 H 0 0 0 0 0 0 | |
| 55115 -4.9566 -6.2851 0.8231 H 0 0 0 0 0 0 | |
| 55116 -5.9085 -5.4576 -0.3931 H 0 0 0 0 0 0 | |
| 55117 5.5423 -3.1092 -1.6843 H 0 0 0 0 0 0 | |
| 55118 3.9365 -2.5055 -2.1136 H 0 0 0 0 0 0 | |
| 55119 4.3820 -2.8026 -0.3860 H 0 0 0 0 0 0 | |
| 55120 8.1192 1.3804 -0.1285 H 0 0 0 0 0 0 | |
| 55121 6.9885 0.2162 0.5828 H 0 0 0 0 0 0 | |
| 55122 6.8055 1.9771 0.8993 H 0 0 0 0 0 0 | |
| 55123 5.0362 5.1671 -1.3274 H 0 0 0 0 0 0 | |
| 55124 3.5527 4.3061 -1.7741 H 0 0 0 0 0 0 | |
| 55125 5.1630 3.6586 -2.2483 H 0 0 0 0 0 0 | |
| 55126 0.6757 -0.4140 3.3745 H 0 0 0 0 0 0 | |
| 55127 1.8122 0.6545 2.5731 H 0 0 0 0 0 0 | |
| 55128 2.1201 -1.0899 2.5718 H 0 0 0 0 0 0 | |
| 55129 1 2 2 0 0 0 | |
| 55130 1 6 1 0 0 0 | |
| 55131 2 3 1 0 0 0 | |
| 55132 2 20 1 0 0 0 | |
| 55133 3 4 2 0 0 0 | |
| 55134 4 5 1 0 0 0 | |
| 55135 4 7 1 0 0 0 | |
| 55136 5 6 2 0 0 0 | |
| 55137 5 10 1 0 0 0 | |
| 55138 6 19 1 0 0 0 | |
| 55139 7 8 2 0 0 0 | |
| 55140 8 9 1 0 0 0 | |
| 55141 8 28 1 0 0 0 | |
| 55142 9 10 2 0 0 0 | |
| 55143 9 11 1 0 0 0 | |
| 55144 10 29 1 0 0 0 | |
| 55145 11 12 1 0 0 0 | |
| 55146 11 27 1 0 0 0 | |
| 55147 12 13 1 0 0 0 | |
| 55148 12 30 1 0 0 0 | |
| 55149 12 31 1 0 0 0 | |
| 55150 13 14 2 0 0 0 | |
| 55151 13 18 1 0 0 0 | |
| 55152 14 15 1 0 0 0 | |
| 55153 14 32 1 0 0 0 | |
| 55154 15 16 2 0 0 0 | |
| 55155 15 25 1 0 0 0 | |
| 55156 16 17 1 0 0 0 | |
| 55157 16 23 1 0 0 0 | |
| 55158 17 18 2 0 0 0 | |
| 55159 17 21 1 0 0 0 | |
| 55160 18 33 1 0 0 0 | |
| 55161 19 34 1 0 0 0 | |
| 55162 19 35 1 0 0 0 | |
| 55163 20 36 1 0 0 0 | |
| 55164 20 37 1 0 0 0 | |
| 55165 21 22 1 0 0 0 | |
| 55166 22 38 1 0 0 0 | |
| 55167 22 39 1 0 0 0 | |
| 55168 22 40 1 0 0 0 | |
| 55169 23 24 1 0 0 0 | |
| 55170 24 41 1 0 0 0 | |
| 55171 24 42 1 0 0 0 | |
| 55172 24 43 1 0 0 0 | |
| 55173 25 26 1 0 0 0 | |
| 55174 26 44 1 0 0 0 | |
| 55175 26 45 1 0 0 0 | |
| 55176 26 46 1 0 0 0 | |
| 55177 27 47 1 0 0 0 | |
| 55178 27 48 1 0 0 0 | |
| 55179 27 49 1 0 0 0 | |
| 55180 M END | |
| 55181 > <Name> | |
| 55182 25-12 | |
| 55183 | |
| 55184 > <Family> | |
| 55185 J.1 | |
| 55186 | |
| 55187 > <PC_uM> | |
| 55188 0.061000 | |
| 55189 | |
| 55190 > <TG_uM> | |
| 55191 0.014000 | |
| 55192 | |
| 55193 > <RL_uM> | |
| 55194 0.033000 | |
| 55195 | |
| 55196 > <set> | |
| 55197 2 | |
| 55198 | |
| 55199 $$$$ | |
| 55200 25-13 | |
| 55201 Cerius2 12180216033D 1 1.00000 | |
| 55202 Structure written by MMmdl. | |
| 55203 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 55204 -4.9993 -2.4402 2.5562 N 0 0 0 0 0 0 | |
| 55205 -4.8543 -3.6958 2.1400 C 0 0 0 0 0 0 | |
| 55206 -3.8078 -4.1483 1.4549 N 0 0 0 0 0 0 | |
| 55207 -2.8431 -3.2916 1.1542 C 0 0 0 0 0 0 | |
| 55208 -2.8842 -1.9576 1.5397 C 0 0 0 0 0 0 | |
| 55209 -4.0125 -1.5808 2.2714 C 0 0 0 0 0 0 | |
| 55210 -1.8208 -3.7737 0.4474 N 0 0 0 0 0 0 | |
| 55211 -0.8087 -2.9332 0.0938 C 0 0 0 0 0 0 | |
| 55212 -0.7404 -1.5839 0.4067 C 0 0 0 0 0 0 | |
| 55213 -1.8124 -1.1070 1.1577 C 0 0 0 0 0 0 | |
| 55214 0.2747 -0.7275 0.0520 N 0 0 0 0 0 0 | |
| 55215 1.3959 -1.0383 -0.8310 C 0 0 0 0 0 0 | |
| 55216 2.5550 -0.1099 -0.4842 C 0 0 0 0 0 0 | |
| 55217 2.5105 1.2644 -0.7699 C 0 0 0 0 0 0 | |
| 55218 3.5805 2.0902 -0.4279 C 0 0 0 0 0 0 | |
| 55219 4.6782 1.5599 0.2606 C 0 0 0 0 0 0 | |
| 55220 4.7600 0.1866 0.5354 C 0 0 0 0 0 0 | |
| 55221 3.6892 -0.6354 0.1672 C 0 0 0 0 0 0 | |
| 55222 -4.2310 -0.2777 2.6786 N 0 0 0 0 0 0 | |
| 55223 -5.8459 -4.5817 2.4285 N 0 0 0 0 0 0 | |
| 55224 5.9012 -0.2433 1.1629 O 0 0 0 0 0 0 | |
| 55225 6.0245 -1.6461 1.4004 C 0 0 0 0 0 0 | |
| 55226 5.7211 2.3877 0.6097 O 0 0 0 0 0 0 | |
| 55227 5.4646 2.9636 1.8948 C 0 0 0 0 0 0 | |
| 55228 3.5595 3.4367 -0.6864 O 0 0 0 0 0 0 | |
| 55229 3.3953 3.7157 -2.0810 C 0 0 0 0 0 0 | |
| 55230 0.9733 -0.9090 -2.2971 C 0 0 0 0 0 0 | |
| 55231 -0.0234 -3.4207 -0.4790 H 0 0 0 0 0 0 | |
| 55232 -1.8341 -0.0582 1.4467 H 0 0 0 0 0 0 | |
| 55233 0.1909 0.2481 0.3325 H 0 0 0 0 0 0 | |
| 55234 1.7354 -2.0692 -0.6667 H 0 0 0 0 0 0 | |
| 55235 1.6277 1.6902 -1.2414 H 0 0 0 0 0 0 | |
| 55236 3.7073 -1.6992 0.3852 H 0 0 0 0 0 0 | |
| 55237 -3.4435 0.2770 3.0002 H 0 0 0 0 0 0 | |
| 55238 -5.0956 -0.1192 3.1880 H 0 0 0 0 0 0 | |
| 55239 -5.7727 -5.5378 2.1121 H 0 0 0 0 0 0 | |
| 55240 -6.6554 -4.2785 2.9497 H 0 0 0 0 0 0 | |
| 55241 7.0010 -1.8211 1.8627 H 0 0 0 0 0 0 | |
| 55242 5.9938 -2.2123 0.4630 H 0 0 0 0 0 0 | |
| 55243 5.2566 -1.9923 2.1004 H 0 0 0 0 0 0 | |
| 55244 6.2857 3.6498 2.1229 H 0 0 0 0 0 0 | |
| 55245 5.4382 2.1920 2.6727 H 0 0 0 0 0 0 | |
| 55246 4.5311 3.5384 1.9025 H 0 0 0 0 0 0 | |
| 55247 3.6698 4.7621 -2.2423 H 0 0 0 0 0 0 | |
| 55248 2.3515 3.5879 -2.3844 H 0 0 0 0 0 0 | |
| 55249 4.0572 3.0949 -2.6957 H 0 0 0 0 0 0 | |
| 55250 1.8326 -1.0372 -2.9646 H 0 0 0 0 0 0 | |
| 55251 0.5190 0.0643 -2.5092 H 0 0 0 0 0 0 | |
| 55252 0.2306 -1.6718 -2.5550 H 0 0 0 0 0 0 | |
| 55253 1 2 2 0 0 0 | |
| 55254 1 6 1 0 0 0 | |
| 55255 2 3 1 0 0 0 | |
| 55256 2 20 1 0 0 0 | |
| 55257 3 4 2 0 0 0 | |
| 55258 4 5 1 0 0 0 | |
| 55259 4 7 1 0 0 0 | |
| 55260 5 6 2 0 0 0 | |
| 55261 5 10 1 0 0 0 | |
| 55262 6 19 1 0 0 0 | |
| 55263 7 8 2 0 0 0 | |
| 55264 8 9 1 0 0 0 | |
| 55265 8 28 1 0 0 0 | |
| 55266 9 10 2 0 0 0 | |
| 55267 9 11 1 0 0 0 | |
| 55268 10 29 1 0 0 0 | |
| 55269 11 12 1 0 0 0 | |
| 55270 11 30 1 0 0 0 | |
| 55271 12 13 1 0 0 0 | |
| 55272 12 27 1 0 0 0 | |
| 55273 12 31 1 0 0 0 | |
| 55274 13 14 2 0 0 0 | |
| 55275 13 18 1 0 0 0 | |
| 55276 14 15 1 0 0 0 | |
| 55277 14 32 1 0 0 0 | |
| 55278 15 16 2 0 0 0 | |
| 55279 15 25 1 0 0 0 | |
| 55280 16 17 1 0 0 0 | |
| 55281 16 23 1 0 0 0 | |
| 55282 17 18 2 0 0 0 | |
| 55283 17 21 1 0 0 0 | |
| 55284 18 33 1 0 0 0 | |
| 55285 19 34 1 0 0 0 | |
| 55286 19 35 1 0 0 0 | |
| 55287 20 36 1 0 0 0 | |
| 55288 20 37 1 0 0 0 | |
| 55289 21 22 1 0 0 0 | |
| 55290 22 38 1 0 0 0 | |
| 55291 22 39 1 0 0 0 | |
| 55292 22 40 1 0 0 0 | |
| 55293 23 24 1 0 0 0 | |
| 55294 24 41 1 0 0 0 | |
| 55295 24 42 1 0 0 0 | |
| 55296 24 43 1 0 0 0 | |
| 55297 25 26 1 0 0 0 | |
| 55298 26 44 1 0 0 0 | |
| 55299 26 45 1 0 0 0 | |
| 55300 26 46 1 0 0 0 | |
| 55301 27 47 1 0 0 0 | |
| 55302 27 48 1 0 0 0 | |
| 55303 27 49 1 0 0 0 | |
| 55304 M END | |
| 55305 > <Name> | |
| 55306 25-13 | |
| 55307 | |
| 55308 > <Family> | |
| 55309 J.1 | |
| 55310 | |
| 55311 > <PC_uM> | |
| 55312 9.200000 | |
| 55313 | |
| 55314 > <TG_uM> | |
| 55315 0.194000 | |
| 55316 | |
| 55317 > <RL_uM> | |
| 55318 1.270000 | |
| 55319 | |
| 55320 > <set> | |
| 55321 1 | |
| 55322 | |
| 55323 $$$$ | |
| 55324 25-14 | |
| 55325 Cerius2 12180216033D 1 1.00000 | |
| 55326 Structure written by MMmdl. | |
| 55327 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 55328 -5.9822 -0.8724 -0.9306 N 0 0 0 0 0 0 | |
| 55329 -6.0606 -2.0902 -0.3992 C 0 0 0 0 0 0 | |
| 55330 -5.0179 -2.8004 0.0204 N 0 0 0 0 0 0 | |
| 55331 -3.8123 -2.2671 -0.1052 C 0 0 0 0 0 0 | |
| 55332 -3.6086 -1.0018 -0.6452 C 0 0 0 0 0 0 | |
| 55333 -4.7650 -0.3249 -1.0338 C 0 0 0 0 0 0 | |
| 55334 -2.7866 -3.0092 0.3135 N 0 0 0 0 0 0 | |
| 55335 -1.5241 -2.5112 0.1988 C 0 0 0 0 0 0 | |
| 55336 -1.1959 -1.2721 -0.3346 C 0 0 0 0 0 0 | |
| 55337 -2.2819 -0.5128 -0.7574 C 0 0 0 0 0 0 | |
| 55338 0.0777 -0.7615 -0.4368 N 0 0 0 0 0 0 | |
| 55339 1.2760 -1.4670 -0.0114 C 0 0 0 0 0 0 | |
| 55340 2.4878 -0.5841 -0.2000 C 0 0 0 0 0 0 | |
| 55341 3.0669 -0.4733 -1.4731 C 0 0 0 0 0 0 | |
| 55342 4.2063 0.3121 -1.6841 C 0 0 0 0 0 0 | |
| 55343 4.7941 1.0118 -0.6268 C 0 0 0 0 0 0 | |
| 55344 4.1960 0.9458 0.6447 C 0 0 0 0 0 0 | |
| 55345 3.0512 0.1537 0.8514 C 0 0 0 0 0 0 | |
| 55346 -4.7286 0.9286 -1.6173 N 0 0 0 0 0 0 | |
| 55347 -7.2960 -2.6477 -0.2770 N 0 0 0 0 0 0 | |
| 55348 5.9458 1.7468 -0.7316 O 0 0 0 0 0 0 | |
| 55349 6.5640 1.8221 -2.0145 C 0 0 0 0 0 0 | |
| 55350 4.7378 1.5678 1.7474 O 0 0 0 0 0 0 | |
| 55351 4.7909 2.9911 1.6033 C 0 0 0 0 0 0 | |
| 55352 2.5196 0.0372 2.1143 O 0 0 0 0 0 0 | |
| 55353 1.6028 1.1073 2.3710 C 0 0 0 0 0 0 | |
| 55354 -0.7546 -3.1854 0.5686 H 0 0 0 0 0 0 | |
| 55355 -2.1090 0.4728 -1.1850 H 0 0 0 0 0 0 | |
| 55356 0.2122 0.1288 -0.9124 H 0 0 0 0 0 0 | |
| 55357 1.4055 -2.3840 -0.6001 H 0 0 0 0 0 0 | |
| 55358 1.1918 -1.7748 1.0373 H 0 0 0 0 0 0 | |
| 55359 2.6381 -1.0168 -2.3157 H 0 0 0 0 0 0 | |
| 55360 4.6168 0.3364 -2.6905 H 0 0 0 0 0 0 | |
| 55361 -4.0612 1.6082 -1.2670 H 0 0 0 0 0 0 | |
| 55362 -5.6347 1.3170 -1.8630 H 0 0 0 0 0 0 | |
| 55363 -7.3947 -3.5696 0.1220 H 0 0 0 0 0 0 | |
| 55364 -8.1084 -2.1346 -0.5866 H 0 0 0 0 0 0 | |
| 55365 7.4567 2.4472 -1.9162 H 0 0 0 0 0 0 | |
| 55366 5.9013 2.2998 -2.7435 H 0 0 0 0 0 0 | |
| 55367 6.8859 0.8326 -2.3550 H 0 0 0 0 0 0 | |
| 55368 4.6470 3.4293 2.5957 H 0 0 0 0 0 0 | |
| 55369 4.0046 3.3806 0.9463 H 0 0 0 0 0 0 | |
| 55370 5.7781 3.2960 1.2445 H 0 0 0 0 0 0 | |
| 55371 1.0679 0.8715 3.2957 H 0 0 0 0 0 0 | |
| 55372 0.8638 1.2141 1.5698 H 0 0 0 0 0 0 | |
| 55373 2.1367 2.0506 2.5202 H 0 0 0 0 0 0 | |
| 55374 1 2 2 0 0 0 | |
| 55375 1 6 1 0 0 0 | |
| 55376 2 3 1 0 0 0 | |
| 55377 2 20 1 0 0 0 | |
| 55378 3 4 2 0 0 0 | |
| 55379 4 5 1 0 0 0 | |
| 55380 4 7 1 0 0 0 | |
| 55381 5 6 2 0 0 0 | |
| 55382 5 10 1 0 0 0 | |
| 55383 6 19 1 0 0 0 | |
| 55384 7 8 2 0 0 0 | |
| 55385 8 9 1 0 0 0 | |
| 55386 8 27 1 0 0 0 | |
| 55387 9 10 2 0 0 0 | |
| 55388 9 11 1 0 0 0 | |
| 55389 10 28 1 0 0 0 | |
| 55390 11 12 1 0 0 0 | |
| 55391 11 29 1 0 0 0 | |
| 55392 12 13 1 0 0 0 | |
| 55393 12 30 1 0 0 0 | |
| 55394 12 31 1 0 0 0 | |
| 55395 13 14 2 0 0 0 | |
| 55396 13 18 1 0 0 0 | |
| 55397 14 15 1 0 0 0 | |
| 55398 14 32 1 0 0 0 | |
| 55399 15 16 2 0 0 0 | |
| 55400 15 33 1 0 0 0 | |
| 55401 16 17 1 0 0 0 | |
| 55402 16 21 1 0 0 0 | |
| 55403 17 18 2 0 0 0 | |
| 55404 17 23 1 0 0 0 | |
| 55405 18 25 1 0 0 0 | |
| 55406 19 34 1 0 0 0 | |
| 55407 19 35 1 0 0 0 | |
| 55408 20 36 1 0 0 0 | |
| 55409 20 37 1 0 0 0 | |
| 55410 21 22 1 0 0 0 | |
| 55411 22 38 1 0 0 0 | |
| 55412 22 39 1 0 0 0 | |
| 55413 22 40 1 0 0 0 | |
| 55414 23 24 1 0 0 0 | |
| 55415 24 41 1 0 0 0 | |
| 55416 24 42 1 0 0 0 | |
| 55417 24 43 1 0 0 0 | |
| 55418 25 26 1 0 0 0 | |
| 55419 26 44 1 0 0 0 | |
| 55420 26 45 1 0 0 0 | |
| 55421 26 46 1 0 0 0 | |
| 55422 M END | |
| 55423 > <Name> | |
| 55424 25-14 | |
| 55425 | |
| 55426 > <Family> | |
| 55427 J.1 | |
| 55428 | |
| 55429 > <PC_uM> | |
| 55430 15.300000 | |
| 55431 | |
| 55432 > <TG_uM> | |
| 55433 0.670000 | |
| 55434 | |
| 55435 > <RL_uM> | |
| 55436 3.240000 | |
| 55437 | |
| 55438 > <set> | |
| 55439 0 | |
| 55440 | |
| 55441 $$$$ | |
| 55442 25-15 | |
| 55443 Cerius2 12180216033D 1 1.00000 | |
| 55444 Structure written by MMmdl. | |
| 55445 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 55446 -5.5636 -0.7660 0.2113 N 0 0 0 0 0 0 | |
| 55447 -5.5005 -1.9973 0.7123 C 0 0 0 0 0 0 | |
| 55448 -4.4034 -2.7474 0.7329 N 0 0 0 0 0 0 | |
| 55449 -3.2982 -2.2459 0.2016 C 0 0 0 0 0 0 | |
| 55450 -3.2457 -0.9743 -0.3541 C 0 0 0 0 0 0 | |
| 55451 -4.4376 -0.2505 -0.2979 C 0 0 0 0 0 0 | |
| 55452 -2.2211 -3.0282 0.2155 N 0 0 0 0 0 0 | |
| 55453 -1.0623 -2.5673 -0.3373 C 0 0 0 0 0 0 | |
| 55454 -0.8752 -1.3216 -0.9322 C 0 0 0 0 0 0 | |
| 55455 -2.0224 -0.5256 -0.9219 C 0 0 0 0 0 0 | |
| 55456 0.3172 -0.8942 -1.4929 N 0 0 0 0 0 0 | |
| 55457 1.6129 -1.5163 -1.1630 C 0 0 0 0 0 0 | |
| 55458 2.6711 -0.4916 -0.7988 C 0 0 0 0 0 0 | |
| 55459 3.6775 -0.1755 -1.7240 C 0 0 0 0 0 0 | |
| 55460 4.6907 0.7369 -1.4085 C 0 0 0 0 0 0 | |
| 55461 4.7253 1.3560 -0.1568 C 0 0 0 0 0 0 | |
| 55462 3.7017 1.0769 0.7680 C 0 0 0 0 0 0 | |
| 55463 2.6879 0.1527 0.4486 C 0 0 0 0 0 0 | |
| 55464 -4.5586 1.0197 -0.8310 N 0 0 0 0 0 0 | |
| 55465 -6.6411 -2.5248 1.2351 N 0 0 0 0 0 0 | |
| 55466 5.7161 2.2086 0.2555 O 0 0 0 0 0 0 | |
| 55467 6.7847 2.4660 -0.6531 C 0 0 0 0 0 0 | |
| 55468 3.7021 1.6084 2.0381 O 0 0 0 0 0 0 | |
| 55469 3.6137 3.0383 2.0341 C 0 0 0 0 0 0 | |
| 55470 1.7413 -0.2100 1.3774 O 0 0 0 0 0 0 | |
| 55471 0.7742 0.8278 1.5701 C 0 0 0 0 0 0 | |
| 55472 0.2981 0.1271 -2.5442 C 0 0 0 0 0 0 | |
| 55473 -0.2607 -3.3026 -0.3009 H 0 0 0 0 0 0 | |
| 55474 -1.9904 0.4753 -1.3475 H 0 0 0 0 0 0 | |
| 55475 1.9415 -2.1177 -2.0198 H 0 0 0 0 0 0 | |
| 55476 1.5485 -2.2134 -0.3208 H 0 0 0 0 0 0 | |
| 55477 3.6903 -0.6522 -2.7044 H 0 0 0 0 0 0 | |
| 55478 5.4479 0.9250 -2.1655 H 0 0 0 0 0 0 | |
| 55479 -3.7883 1.6701 -0.7177 H 0 0 0 0 0 0 | |
| 55480 -5.4792 1.4392 -0.7343 H 0 0 0 0 0 0 | |
| 55481 -6.6387 -3.4629 1.6069 H 0 0 0 0 0 0 | |
| 55482 -7.4914 -1.9810 1.2244 H 0 0 0 0 0 0 | |
| 55483 7.4794 3.1542 -0.1622 H 0 0 0 0 0 0 | |
| 55484 6.4193 2.9547 -1.5622 H 0 0 0 0 0 0 | |
| 55485 7.3335 1.5477 -0.8862 H 0 0 0 0 0 0 | |
| 55486 3.0265 3.3352 2.9080 H 0 0 0 0 0 0 | |
| 55487 3.1120 3.4306 1.1419 H 0 0 0 0 0 0 | |
| 55488 4.6109 3.4755 2.1377 H 0 0 0 0 0 0 | |
| 55489 -0.1636 0.3562 1.8784 H 0 0 0 0 0 0 | |
| 55490 0.5814 1.4032 0.6573 H 0 0 0 0 0 0 | |
| 55491 1.0936 1.4929 2.3766 H 0 0 0 0 0 0 | |
| 55492 1.2072 0.0976 -3.1534 H 0 0 0 0 0 0 | |
| 55493 0.2166 1.1270 -2.1054 H 0 0 0 0 0 0 | |
| 55494 -0.5353 -0.0300 -3.2385 H 0 0 0 0 0 0 | |
| 55495 1 2 2 0 0 0 | |
| 55496 1 6 1 0 0 0 | |
| 55497 2 3 1 0 0 0 | |
| 55498 2 20 1 0 0 0 | |
| 55499 3 4 2 0 0 0 | |
| 55500 4 5 1 0 0 0 | |
| 55501 4 7 1 0 0 0 | |
| 55502 5 6 2 0 0 0 | |
| 55503 5 10 1 0 0 0 | |
| 55504 6 19 1 0 0 0 | |
| 55505 7 8 2 0 0 0 | |
| 55506 8 9 1 0 0 0 | |
| 55507 8 28 1 0 0 0 | |
| 55508 9 10 2 0 0 0 | |
| 55509 9 11 1 0 0 0 | |
| 55510 10 29 1 0 0 0 | |
| 55511 11 12 1 0 0 0 | |
| 55512 11 27 1 0 0 0 | |
| 55513 12 13 1 0 0 0 | |
| 55514 12 30 1 0 0 0 | |
| 55515 12 31 1 0 0 0 | |
| 55516 13 14 2 0 0 0 | |
| 55517 13 18 1 0 0 0 | |
| 55518 14 15 1 0 0 0 | |
| 55519 14 32 1 0 0 0 | |
| 55520 15 16 2 0 0 0 | |
| 55521 15 33 1 0 0 0 | |
| 55522 16 17 1 0 0 0 | |
| 55523 16 21 1 0 0 0 | |
| 55524 17 18 2 0 0 0 | |
| 55525 17 23 1 0 0 0 | |
| 55526 18 25 1 0 0 0 | |
| 55527 19 34 1 0 0 0 | |
| 55528 19 35 1 0 0 0 | |
| 55529 20 36 1 0 0 0 | |
| 55530 20 37 1 0 0 0 | |
| 55531 21 22 1 0 0 0 | |
| 55532 22 38 1 0 0 0 | |
| 55533 22 39 1 0 0 0 | |
| 55534 22 40 1 0 0 0 | |
| 55535 23 24 1 0 0 0 | |
| 55536 24 41 1 0 0 0 | |
| 55537 24 42 1 0 0 0 | |
| 55538 24 43 1 0 0 0 | |
| 55539 25 26 1 0 0 0 | |
| 55540 26 44 1 0 0 0 | |
| 55541 26 45 1 0 0 0 | |
| 55542 26 46 1 0 0 0 | |
| 55543 27 47 1 0 0 0 | |
| 55544 27 48 1 0 0 0 | |
| 55545 27 49 1 0 0 0 | |
| 55546 M END | |
| 55547 > <Name> | |
| 55548 25-15 | |
| 55549 | |
| 55550 > <Family> | |
| 55551 J.1 | |
| 55552 | |
| 55553 > <PC_uM> | |
| 55554 0.079000 | |
| 55555 | |
| 55556 > <TG_uM> | |
| 55557 0.026000 | |
| 55558 | |
| 55559 > <RL_uM> | |
| 55560 0.030000 | |
| 55561 | |
| 55562 > <set> | |
| 55563 0 | |
| 55564 | |
| 55565 $$$$ | |
| 55566 25-16 | |
| 55567 Cerius2 12180216033D 1 1.00000 | |
| 55568 Structure written by MMmdl. | |
| 55569 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 55570 -4.9190 -2.8351 0.1941 N 0 0 0 0 0 0 | |
| 55571 -4.9243 -3.2889 1.4452 C 0 0 0 0 0 0 | |
| 55572 -3.9150 -3.1589 2.3005 N 0 0 0 0 0 0 | |
| 55573 -2.8190 -2.5466 1.8790 C 0 0 0 0 0 0 | |
| 55574 -2.6978 -2.0333 0.5910 C 0 0 0 0 0 0 | |
| 55575 -3.8200 -2.1941 -0.2225 C 0 0 0 0 0 0 | |
| 55576 -1.8210 -2.4454 2.7565 N 0 0 0 0 0 0 | |
| 55577 -0.6696 -1.8323 2.3670 C 0 0 0 0 0 0 | |
| 55578 -0.4252 -1.2933 1.1083 C 0 0 0 0 0 0 | |
| 55579 -1.4804 -1.4083 0.2125 C 0 0 0 0 0 0 | |
| 55580 0.7736 -0.6842 0.8193 N 0 0 0 0 0 0 | |
| 55581 1.1091 -0.0865 -0.4655 C 0 0 0 0 0 0 | |
| 55582 2.4696 0.5839 -0.3938 C 0 0 0 0 0 0 | |
| 55583 2.5809 1.9264 0.0349 C 0 0 0 0 0 0 | |
| 55584 3.8392 2.5362 0.1151 C 0 0 0 0 0 0 | |
| 55585 4.9903 1.8209 -0.2136 C 0 0 0 0 0 0 | |
| 55586 4.8839 0.4901 -0.6265 C 0 0 0 0 0 0 | |
| 55587 3.6381 -0.1363 -0.7182 C 0 0 0 0 0 0 | |
| 55588 -3.8496 -1.7633 -1.5367 N 0 0 0 0 0 0 | |
| 55589 -6.0425 -3.9323 1.8789 N 0 0 0 0 0 0 | |
| 55590 6.2723 2.3004 -0.1756 O 0 0 0 0 0 0 | |
| 55591 6.4486 3.6532 0.2411 C 0 0 0 0 0 0 | |
| 55592 3.4578 -1.4381 -1.1125 O 0 0 0 0 0 0 | |
| 55593 4.6211 -2.2054 -1.4173 C 0 0 0 0 0 0 | |
| 55594 1.4007 2.5582 0.3404 O 0 0 0 0 0 0 | |
| 55595 1.4724 3.8577 0.9235 C 0 0 0 0 0 0 | |
| 55596 0.0955 -1.7852 3.1410 H 0 0 0 0 0 0 | |
| 55597 -1.3833 -1.0214 -0.7984 H 0 0 0 0 0 0 | |
| 55598 1.5072 -0.6817 1.5258 H 0 0 0 0 0 0 | |
| 55599 0.3521 0.6514 -0.7580 H 0 0 0 0 0 0 | |
| 55600 1.1012 -0.8486 -1.2538 H 0 0 0 0 0 0 | |
| 55601 3.9209 3.5700 0.4304 H 0 0 0 0 0 0 | |
| 55602 5.8024 -0.0363 -0.8726 H 0 0 0 0 0 0 | |
| 55603 -3.4140 -0.8760 -1.7664 H 0 0 0 0 0 0 | |
| 55604 -4.7195 -1.9421 -2.0299 H 0 0 0 0 0 0 | |
| 55605 -6.0832 -4.2903 2.8217 H 0 0 0 0 0 0 | |
| 55606 -6.8246 -4.0512 1.2519 H 0 0 0 0 0 0 | |
| 55607 7.5209 3.8710 0.2163 H 0 0 0 0 0 0 | |
| 55608 6.1029 3.7966 1.2702 H 0 0 0 0 0 0 | |
| 55609 5.9512 4.3447 -0.4469 H 0 0 0 0 0 0 | |
| 55610 4.2929 -3.2126 -1.6928 H 0 0 0 0 0 0 | |
| 55611 5.2732 -2.2955 -0.5426 H 0 0 0 0 0 0 | |
| 55612 5.1579 -1.7841 -2.2737 H 0 0 0 0 0 0 | |
| 55613 0.4520 4.1676 1.1686 H 0 0 0 0 0 0 | |
| 55614 1.8788 4.5841 0.2122 H 0 0 0 0 0 0 | |
| 55615 2.0497 3.8423 1.8536 H 0 0 0 0 0 0 | |
| 55616 1 2 2 0 0 0 | |
| 55617 1 6 1 0 0 0 | |
| 55618 2 3 1 0 0 0 | |
| 55619 2 20 1 0 0 0 | |
| 55620 3 4 2 0 0 0 | |
| 55621 4 5 1 0 0 0 | |
| 55622 4 7 1 0 0 0 | |
| 55623 5 6 2 0 0 0 | |
| 55624 5 10 1 0 0 0 | |
| 55625 6 19 1 0 0 0 | |
| 55626 7 8 2 0 0 0 | |
| 55627 8 9 1 0 0 0 | |
| 55628 8 27 1 0 0 0 | |
| 55629 9 10 2 0 0 0 | |
| 55630 9 11 1 0 0 0 | |
| 55631 10 28 1 0 0 0 | |
| 55632 11 12 1 0 0 0 | |
| 55633 11 29 1 0 0 0 | |
| 55634 12 13 1 0 0 0 | |
| 55635 12 30 1 0 0 0 | |
| 55636 12 31 1 0 0 0 | |
| 55637 13 14 2 0 0 0 | |
| 55638 13 18 1 0 0 0 | |
| 55639 14 15 1 0 0 0 | |
| 55640 14 25 1 0 0 0 | |
| 55641 15 16 2 0 0 0 | |
| 55642 15 32 1 0 0 0 | |
| 55643 16 17 1 0 0 0 | |
| 55644 16 21 1 0 0 0 | |
| 55645 17 18 2 0 0 0 | |
| 55646 17 33 1 0 0 0 | |
| 55647 18 23 1 0 0 0 | |
| 55648 19 34 1 0 0 0 | |
| 55649 19 35 1 0 0 0 | |
| 55650 20 36 1 0 0 0 | |
| 55651 20 37 1 0 0 0 | |
| 55652 21 22 1 0 0 0 | |
| 55653 22 38 1 0 0 0 | |
| 55654 22 39 1 0 0 0 | |
| 55655 22 40 1 0 0 0 | |
| 55656 23 24 1 0 0 0 | |
| 55657 24 41 1 0 0 0 | |
| 55658 24 42 1 0 0 0 | |
| 55659 24 43 1 0 0 0 | |
| 55660 25 26 1 0 0 0 | |
| 55661 26 44 1 0 0 0 | |
| 55662 26 45 1 0 0 0 | |
| 55663 26 46 1 0 0 0 | |
| 55664 M END | |
| 55665 > <Name> | |
| 55666 25-16 | |
| 55667 | |
| 55668 > <Family> | |
| 55669 J.1 | |
| 55670 | |
| 55671 > <PC_uM> | |
| 55672 20.700000 | |
| 55673 | |
| 55674 > <TG_uM> | |
| 55675 0.230000 | |
| 55676 | |
| 55677 > <RL_uM> | |
| 55678 1.200000 | |
| 55679 | |
| 55680 > <set> | |
| 55681 1 | |
| 55682 | |
| 55683 $$$$ | |
| 55684 25-17 | |
| 55685 Cerius2 12180216033D 1 1.00000 | |
| 55686 Structure written by MMmdl. | |
| 55687 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 55688 -4.8576 -3.0131 0.7946 N 0 0 0 0 0 0 | |
| 55689 -4.7371 -3.7327 1.9076 C 0 0 0 0 0 0 | |
| 55690 -3.6228 -3.8326 2.6258 N 0 0 0 0 0 0 | |
| 55691 -2.5505 -3.1806 2.2025 C 0 0 0 0 0 0 | |
| 55692 -2.5577 -2.3978 1.0524 C 0 0 0 0 0 0 | |
| 55693 -3.7799 -2.3344 0.3826 C 0 0 0 0 0 0 | |
| 55694 -1.4462 -3.3124 2.9370 N 0 0 0 0 0 0 | |
| 55695 -0.3144 -2.6716 2.5357 C 0 0 0 0 0 0 | |
| 55696 -0.1936 -1.8774 1.4005 C 0 0 0 0 0 0 | |
| 55697 -1.3595 -1.7462 0.6569 C 0 0 0 0 0 0 | |
| 55698 0.9980 -1.2643 1.0882 N 0 0 0 0 0 0 | |
| 55699 1.2150 -0.4401 -0.0904 C 0 0 0 0 0 0 | |
| 55700 2.6215 0.1265 -0.0712 C 0 0 0 0 0 0 | |
| 55701 2.8902 1.2282 0.7731 C 0 0 0 0 0 0 | |
| 55702 4.1661 1.7874 0.8437 C 0 0 0 0 0 0 | |
| 55703 5.1764 1.2372 0.0463 C 0 0 0 0 0 0 | |
| 55704 4.9383 0.1286 -0.7727 C 0 0 0 0 0 0 | |
| 55705 3.6607 -0.4317 -0.8403 C 0 0 0 0 0 0 | |
| 55706 -3.9445 -1.6220 -0.7919 N 0 0 0 0 0 0 | |
| 55707 -5.8328 -4.4141 2.3405 N 0 0 0 0 0 0 | |
| 55708 6.4575 1.7325 0.1079 O 0 0 0 0 0 0 | |
| 55709 6.6366 2.7399 -0.8945 C 0 0 0 0 0 0 | |
| 55710 3.3284 -1.5121 -1.6144 O 0 0 0 0 0 0 | |
| 55711 4.3657 -2.1116 -2.3887 C 0 0 0 0 0 0 | |
| 55712 4.5258 2.8444 1.6363 O 0 0 0 0 0 0 | |
| 55713 3.5130 3.4084 2.4668 C 0 0 0 0 0 0 | |
| 55714 0.5424 -2.8261 3.1902 H 0 0 0 0 0 0 | |
| 55715 -1.3662 -1.1444 -0.2479 H 0 0 0 0 0 0 | |
| 55716 1.8188 -1.4734 1.6547 H 0 0 0 0 0 0 | |
| 55717 0.5059 0.3977 -0.1073 H 0 0 0 0 0 0 | |
| 55718 1.0367 -1.0203 -1.0026 H 0 0 0 0 0 0 | |
| 55719 2.0696 1.6203 1.3702 H 0 0 0 0 0 0 | |
| 55720 5.7715 -0.2722 -1.3421 H 0 0 0 0 0 0 | |
| 55721 -3.4891 -0.7193 -0.8798 H 0 0 0 0 0 0 | |
| 55722 -4.8786 -1.6596 -1.1900 H 0 0 0 0 0 0 | |
| 55723 -5.7796 -4.9709 3.1807 H 0 0 0 0 0 0 | |
| 55724 -6.6940 -4.3593 1.8169 H 0 0 0 0 0 0 | |
| 55725 7.6548 3.1284 -0.7983 H 0 0 0 0 0 0 | |
| 55726 5.9396 3.5727 -0.7510 H 0 0 0 0 0 0 | |
| 55727 6.5267 2.3182 -1.8995 H 0 0 0 0 0 0 | |
| 55728 3.9290 -2.9547 -2.9325 H 0 0 0 0 0 0 | |
| 55729 5.1597 -2.5047 -1.7455 H 0 0 0 0 0 0 | |
| 55730 4.7618 -1.4073 -3.1275 H 0 0 0 0 0 0 | |
| 55731 3.9656 4.2285 3.0325 H 0 0 0 0 0 0 | |
| 55732 3.1391 2.6729 3.1866 H 0 0 0 0 0 0 | |
| 55733 2.6995 3.8271 1.8655 H 0 0 0 0 0 0 | |
| 55734 1 2 2 0 0 0 | |
| 55735 1 6 1 0 0 0 | |
| 55736 2 3 1 0 0 0 | |
| 55737 2 20 1 0 0 0 | |
| 55738 3 4 2 0 0 0 | |
| 55739 4 5 1 0 0 0 | |
| 55740 4 7 1 0 0 0 | |
| 55741 5 6 2 0 0 0 | |
| 55742 5 10 1 0 0 0 | |
| 55743 6 19 1 0 0 0 | |
| 55744 7 8 2 0 0 0 | |
| 55745 8 9 1 0 0 0 | |
| 55746 8 27 1 0 0 0 | |
| 55747 9 10 2 0 0 0 | |
| 55748 9 11 1 0 0 0 | |
| 55749 10 28 1 0 0 0 | |
| 55750 11 12 1 0 0 0 | |
| 55751 11 29 1 0 0 0 | |
| 55752 12 13 1 0 0 0 | |
| 55753 12 30 1 0 0 0 | |
| 55754 12 31 1 0 0 0 | |
| 55755 13 14 2 0 0 0 | |
| 55756 13 18 1 0 0 0 | |
| 55757 14 15 1 0 0 0 | |
| 55758 14 32 1 0 0 0 | |
| 55759 15 16 2 0 0 0 | |
| 55760 15 25 1 0 0 0 | |
| 55761 16 17 1 0 0 0 | |
| 55762 16 21 1 0 0 0 | |
| 55763 17 18 2 0 0 0 | |
| 55764 17 33 1 0 0 0 | |
| 55765 18 23 1 0 0 0 | |
| 55766 19 34 1 0 0 0 | |
| 55767 19 35 1 0 0 0 | |
| 55768 20 36 1 0 0 0 | |
| 55769 20 37 1 0 0 0 | |
| 55770 21 22 1 0 0 0 | |
| 55771 22 38 1 0 0 0 | |
| 55772 22 39 1 0 0 0 | |
| 55773 22 40 1 0 0 0 | |
| 55774 23 24 1 0 0 0 | |
| 55775 24 41 1 0 0 0 | |
| 55776 24 42 1 0 0 0 | |
| 55777 24 43 1 0 0 0 | |
| 55778 25 26 1 0 0 0 | |
| 55779 26 44 1 0 0 0 | |
| 55780 26 45 1 0 0 0 | |
| 55781 26 46 1 0 0 0 | |
| 55782 M END | |
| 55783 > <Name> | |
| 55784 25-17 | |
| 55785 | |
| 55786 > <Family> | |
| 55787 J.1 | |
| 55788 | |
| 55789 > <PC_uM> | |
| 55790 5.500000 | |
| 55791 | |
| 55792 > <TG_uM> | |
| 55793 0.480000 | |
| 55794 | |
| 55795 > <RL_uM> | |
| 55796 1.100000 | |
| 55797 | |
| 55798 > <set> | |
| 55799 0 | |
| 55800 | |
| 55801 $$$$ | |
| 55802 25-18 | |
| 55803 Cerius2 12180216033D 1 1.00000 | |
| 55804 Structure written by MMmdl. | |
| 55805 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 55806 -5.1543 -2.6771 0.2333 N 0 0 0 0 0 0 | |
| 55807 -4.9964 -3.4575 1.2997 C 0 0 0 0 0 0 | |
| 55808 -3.8822 -3.5356 2.0207 N 0 0 0 0 0 0 | |
| 55809 -2.8490 -2.7949 1.6494 C 0 0 0 0 0 0 | |
| 55810 -2.8973 -1.9424 0.5508 C 0 0 0 0 0 0 | |
| 55811 -4.1175 -1.9101 -0.1251 C 0 0 0 0 0 0 | |
| 55812 -1.7423 -2.9084 2.3832 N 0 0 0 0 0 0 | |
| 55813 -0.6491 -2.1768 2.0337 C 0 0 0 0 0 0 | |
| 55814 -0.5732 -1.2997 0.9572 C 0 0 0 0 0 0 | |
| 55815 -1.7384 -1.1968 0.2081 C 0 0 0 0 0 0 | |
| 55816 0.5872 -0.6143 0.6823 N 0 0 0 0 0 0 | |
| 55817 0.7548 0.3114 -0.4247 C 0 0 0 0 0 0 | |
| 55818 2.1660 0.8525 -0.4221 C 0 0 0 0 0 0 | |
| 55819 2.4720 2.0514 0.2372 C 0 0 0 0 0 0 | |
| 55820 3.7809 2.5516 0.2518 C 0 0 0 0 0 0 | |
| 55821 4.8111 1.8531 -0.3806 C 0 0 0 0 0 0 | |
| 55822 4.5077 0.6369 -1.0107 C 0 0 0 0 0 0 | |
| 55823 3.2002 0.1451 -1.0475 C 0 0 0 0 0 0 | |
| 55824 -4.3186 -1.1358 -1.2538 N 0 0 0 0 0 0 | |
| 55825 -6.0505 -4.2307 1.6776 N 0 0 0 0 0 0 | |
| 55826 5.4879 -0.0673 -1.6673 O 0 0 0 0 0 0 | |
| 55827 6.0383 -1.0595 -0.7933 C 0 0 0 0 0 0 | |
| 55828 6.1201 2.2538 -0.4364 O 0 0 0 0 0 0 | |
| 55829 6.4446 3.4938 0.1891 C 0 0 0 0 0 0 | |
| 55830 0.2146 -2.3270 2.6802 H 0 0 0 0 0 0 | |
| 55831 -1.7750 -0.5426 -0.6588 H 0 0 0 0 0 0 | |
| 55832 1.3874 -0.7330 1.3020 H 0 0 0 0 0 0 | |
| 55833 0.0435 1.1423 -0.3430 H 0 0 0 0 0 0 | |
| 55834 0.5636 -0.1897 -1.3817 H 0 0 0 0 0 0 | |
| 55835 1.6867 2.6110 0.7455 H 0 0 0 0 0 0 | |
| 55836 3.9547 3.4915 0.7690 H 0 0 0 0 0 0 | |
| 55837 2.9887 -0.7915 -1.5602 H 0 0 0 0 0 0 | |
| 55838 -3.9175 -0.2039 -1.2807 H 0 0 0 0 0 0 | |
| 55839 -5.2469 -1.2035 -1.6614 H 0 0 0 0 0 0 | |
| 55840 -5.9670 -4.8379 2.4796 H 0 0 0 0 0 0 | |
| 55841 -6.9098 -4.1965 1.1488 H 0 0 0 0 0 0 | |
| 55842 6.8360 -1.5759 -1.3356 H 0 0 0 0 0 0 | |
| 55843 5.2824 -1.8014 -0.5133 H 0 0 0 0 0 0 | |
| 55844 6.4755 -0.6024 0.1012 H 0 0 0 0 0 0 | |
| 55845 7.5153 3.6679 0.0459 H 0 0 0 0 0 0 | |
| 55846 6.2548 3.4521 1.2666 H 0 0 0 0 0 0 | |
| 55847 5.9060 4.3241 -0.2791 H 0 0 0 0 0 0 | |
| 55848 1 2 2 0 0 0 | |
| 55849 1 6 1 0 0 0 | |
| 55850 2 3 1 0 0 0 | |
| 55851 2 20 1 0 0 0 | |
| 55852 3 4 2 0 0 0 | |
| 55853 4 5 1 0 0 0 | |
| 55854 4 7 1 0 0 0 | |
| 55855 5 6 2 0 0 0 | |
| 55856 5 10 1 0 0 0 | |
| 55857 6 19 1 0 0 0 | |
| 55858 7 8 2 0 0 0 | |
| 55859 8 9 1 0 0 0 | |
| 55860 8 25 1 0 0 0 | |
| 55861 9 10 2 0 0 0 | |
| 55862 9 11 1 0 0 0 | |
| 55863 10 26 1 0 0 0 | |
| 55864 11 12 1 0 0 0 | |
| 55865 11 27 1 0 0 0 | |
| 55866 12 13 1 0 0 0 | |
| 55867 12 28 1 0 0 0 | |
| 55868 12 29 1 0 0 0 | |
| 55869 13 14 2 0 0 0 | |
| 55870 13 18 1 0 0 0 | |
| 55871 14 15 1 0 0 0 | |
| 55872 14 30 1 0 0 0 | |
| 55873 15 16 2 0 0 0 | |
| 55874 15 31 1 0 0 0 | |
| 55875 16 17 1 0 0 0 | |
| 55876 16 23 1 0 0 0 | |
| 55877 17 18 2 0 0 0 | |
| 55878 17 21 1 0 0 0 | |
| 55879 18 32 1 0 0 0 | |
| 55880 19 33 1 0 0 0 | |
| 55881 19 34 1 0 0 0 | |
| 55882 20 35 1 0 0 0 | |
| 55883 20 36 1 0 0 0 | |
| 55884 21 22 1 0 0 0 | |
| 55885 22 37 1 0 0 0 | |
| 55886 22 38 1 0 0 0 | |
| 55887 22 39 1 0 0 0 | |
| 55888 23 24 1 0 0 0 | |
| 55889 24 40 1 0 0 0 | |
| 55890 24 41 1 0 0 0 | |
| 55891 24 42 1 0 0 0 | |
| 55892 M END | |
| 55893 > <Name> | |
| 55894 25-18 | |
| 55895 | |
| 55896 > <Family> | |
| 55897 J.1 | |
| 55898 | |
| 55899 > <PC_uM> | |
| 55900 4.800000 | |
| 55901 | |
| 55902 > <TG_uM> | |
| 55903 0.730000 | |
| 55904 | |
| 55905 > <RL_uM> | |
| 55906 1.500000 | |
| 55907 | |
| 55908 > <set> | |
| 55909 0 | |
| 55910 | |
| 55911 $$$$ | |
| 55912 25-19 | |
| 55913 Cerius2 12180216033D 1 1.00000 | |
| 55914 Structure written by MMmdl. | |
| 55915 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 55916 -5.0057 -3.4703 0.7452 N 0 0 0 0 0 0 | |
| 55917 -4.9470 -3.9247 1.9949 C 0 0 0 0 0 0 | |
| 55918 -3.9266 -3.7264 2.8238 N 0 0 0 0 0 0 | |
| 55919 -2.8877 -3.0375 2.3763 C 0 0 0 0 0 0 | |
| 55920 -2.8367 -2.5147 1.0884 C 0 0 0 0 0 0 | |
| 55921 -3.9654 -2.7534 0.3033 C 0 0 0 0 0 0 | |
| 55922 -1.8752 -2.8695 3.2266 N 0 0 0 0 0 0 | |
| 55923 -0.7787 -2.1794 2.8091 C 0 0 0 0 0 0 | |
| 55924 -0.6083 -1.6174 1.5488 C 0 0 0 0 0 0 | |
| 55925 -1.6762 -1.8046 0.6803 C 0 0 0 0 0 0 | |
| 55926 0.5508 -0.9529 1.2198 N 0 0 0 0 0 0 | |
| 55927 0.8214 -0.3687 -0.0825 C 0 0 0 0 0 0 | |
| 55928 2.2112 0.2263 -0.0970 C 0 0 0 0 0 0 | |
| 55929 2.3996 1.6028 0.0945 C 0 0 0 0 0 0 | |
| 55930 3.6810 2.1594 0.0903 C 0 0 0 0 0 0 | |
| 55931 4.7854 1.3279 -0.0985 C 0 0 0 0 0 0 | |
| 55932 4.6189 -0.0512 -0.2766 C 0 0 0 0 0 0 | |
| 55933 3.3348 -0.5977 -0.2737 C 0 0 0 0 0 0 | |
| 55934 -4.0591 -2.3248 -1.0087 N 0 0 0 0 0 0 | |
| 55935 -6.0069 -4.6439 2.4546 N 0 0 0 0 0 0 | |
| 55936 5.7854 -0.7486 -0.4434 O 0 0 0 0 0 0 | |
| 55937 5.6749 -2.1646 -0.5803 C 0 0 0 0 0 0 | |
| 55938 3.7182 3.5140 0.2796 O 0 0 0 0 0 0 | |
| 55939 5.0061 4.1286 0.2782 C 0 0 0 0 0 0 | |
| 55940 0.0055 -2.0896 3.5594 H 0 0 0 0 0 0 | |
| 55941 -1.6337 -1.4102 -0.3315 H 0 0 0 0 0 0 | |
| 55942 1.2633 -0.8216 1.9362 H 0 0 0 0 0 0 | |
| 55943 0.0825 0.4082 -0.3138 H 0 0 0 0 0 0 | |
| 55944 0.7542 -1.1290 -0.8706 H 0 0 0 0 0 0 | |
| 55945 1.5369 2.2504 0.2485 H 0 0 0 0 0 0 | |
| 55946 5.7973 1.7236 -0.1068 H 0 0 0 0 0 0 | |
| 55947 3.1716 -1.6648 -0.4055 H 0 0 0 0 0 0 | |
| 55948 -3.6981 -1.4063 -1.2459 H 0 0 0 0 0 0 | |
| 55949 -4.9271 -2.5668 -1.4784 H 0 0 0 0 0 0 | |
| 55950 -5.9992 -5.0085 3.3957 H 0 0 0 0 0 0 | |
| 55951 -6.7970 -4.8105 1.8489 H 0 0 0 0 0 0 | |
| 55952 6.6870 -2.5681 -0.6820 H 0 0 0 0 0 0 | |
| 55953 5.1170 -2.4293 -1.4845 H 0 0 0 0 0 0 | |
| 55954 5.2245 -2.6126 0.3117 H 0 0 0 0 0 0 | |
| 55955 4.8627 5.2014 0.4388 H 0 0 0 0 0 0 | |
| 55956 5.5023 3.9988 -0.6892 H 0 0 0 0 0 0 | |
| 55957 5.6245 3.7477 1.0976 H 0 0 0 0 0 0 | |
| 55958 1 2 2 0 0 0 | |
| 55959 1 6 1 0 0 0 | |
| 55960 2 3 1 0 0 0 | |
| 55961 2 20 1 0 0 0 | |
| 55962 3 4 2 0 0 0 | |
| 55963 4 5 1 0 0 0 | |
| 55964 4 7 1 0 0 0 | |
| 55965 5 6 2 0 0 0 | |
| 55966 5 10 1 0 0 0 | |
| 55967 6 19 1 0 0 0 | |
| 55968 7 8 2 0 0 0 | |
| 55969 8 9 1 0 0 0 | |
| 55970 8 25 1 0 0 0 | |
| 55971 9 10 2 0 0 0 | |
| 55972 9 11 1 0 0 0 | |
| 55973 10 26 1 0 0 0 | |
| 55974 11 12 1 0 0 0 | |
| 55975 11 27 1 0 0 0 | |
| 55976 12 13 1 0 0 0 | |
| 55977 12 28 1 0 0 0 | |
| 55978 12 29 1 0 0 0 | |
| 55979 13 14 2 0 0 0 | |
| 55980 13 18 1 0 0 0 | |
| 55981 14 15 1 0 0 0 | |
| 55982 14 30 1 0 0 0 | |
| 55983 15 16 2 0 0 0 | |
| 55984 15 23 1 0 0 0 | |
| 55985 16 17 1 0 0 0 | |
| 55986 16 31 1 0 0 0 | |
| 55987 17 18 2 0 0 0 | |
| 55988 17 21 1 0 0 0 | |
| 55989 18 32 1 0 0 0 | |
| 55990 19 33 1 0 0 0 | |
| 55991 19 34 1 0 0 0 | |
| 55992 20 35 1 0 0 0 | |
| 55993 20 36 1 0 0 0 | |
| 55994 21 22 1 0 0 0 | |
| 55995 22 37 1 0 0 0 | |
| 55996 22 38 1 0 0 0 | |
| 55997 22 39 1 0 0 0 | |
| 55998 23 24 1 0 0 0 | |
| 55999 24 40 1 0 0 0 | |
| 56000 24 41 1 0 0 0 | |
| 56001 24 42 1 0 0 0 | |
| 56002 M END | |
| 56003 > <Name> | |
| 56004 25-19 | |
| 56005 | |
| 56006 > <Family> | |
| 56007 J.1 | |
| 56008 | |
| 56009 > <PC_uM> | |
| 56010 5.700000 | |
| 56011 | |
| 56012 > <TG_uM> | |
| 56013 1.200000 | |
| 56014 | |
| 56015 > <RL_uM> | |
| 56016 3.400000 | |
| 56017 | |
| 56018 > <set> | |
| 56019 1 | |
| 56020 | |
| 56021 $$$$ | |
| 56022 25-20 | |
| 56023 Cerius2 12180216033D 1 1.00000 | |
| 56024 Structure written by MMmdl. | |
| 56025 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 56026 -4.5694 -3.3920 -0.4592 N 0 0 0 0 0 0 | |
| 56027 -4.3233 -4.4402 0.3225 C 0 0 0 0 0 0 | |
| 56028 -3.2537 -4.5656 1.1020 N 0 0 0 0 0 0 | |
| 56029 -2.3636 -3.5850 1.0971 C 0 0 0 0 0 0 | |
| 56030 -2.5135 -2.4421 0.3216 C 0 0 0 0 0 0 | |
| 56031 -3.6800 -2.3913 -0.4432 C 0 0 0 0 0 0 | |
| 56032 -1.2994 -3.7430 1.8809 N 0 0 0 0 0 0 | |
| 56033 -0.3509 -2.7637 1.9070 C 0 0 0 0 0 0 | |
| 56034 -0.3723 -1.5772 1.1742 C 0 0 0 0 0 0 | |
| 56035 -1.5014 -1.4440 0.3670 C 0 0 0 0 0 0 | |
| 56036 0.6263 -0.6210 1.2497 N 0 0 0 0 0 0 | |
| 56037 0.8183 0.4091 0.2150 C 0 0 0 0 0 0 | |
| 56038 2.2762 0.5518 -0.1830 C 0 0 0 0 0 0 | |
| 56039 2.9225 1.7919 -0.0737 C 0 0 0 0 0 0 | |
| 56040 4.2582 1.9416 -0.4546 C 0 0 0 0 0 0 | |
| 56041 4.9531 0.8402 -0.9559 C 0 0 0 0 0 0 | |
| 56042 4.3245 -0.4055 -1.0769 C 0 0 0 0 0 0 | |
| 56043 2.9891 -0.5445 -0.6967 C 0 0 0 0 0 0 | |
| 56044 -3.9651 -1.3365 -1.2914 N 0 0 0 0 0 0 | |
| 56045 -5.2307 -5.4546 0.3234 N 0 0 0 0 0 0 | |
| 56046 5.1193 -1.3997 -1.5823 O 0 0 0 0 0 0 | |
| 56047 4.5510 -2.7071 -1.6462 C 0 0 0 0 0 0 | |
| 56048 4.7606 3.2036 -0.2912 O 0 0 0 0 0 0 | |
| 56049 6.1349 3.3961 -0.6214 C 0 0 0 0 0 0 | |
| 56050 1.4367 -0.5223 2.4686 C 0 0 0 0 0 0 | |
| 56051 0.4829 -2.9955 2.5675 H 0 0 0 0 0 0 | |
| 56052 -1.6458 -0.5482 -0.2306 H 0 0 0 0 0 0 | |
| 56053 0.4207 1.3605 0.5885 H 0 0 0 0 0 0 | |
| 56054 0.2802 0.1812 -0.7118 H 0 0 0 0 0 0 | |
| 56055 2.3806 2.6538 0.3152 H 0 0 0 0 0 0 | |
| 56056 5.9921 0.9188 -1.2651 H 0 0 0 0 0 0 | |
| 56057 2.4695 -1.4957 -0.7842 H 0 0 0 0 0 0 | |
| 56058 -3.7500 -0.3934 -0.9849 H 0 0 0 0 0 0 | |
| 56059 -4.8403 -1.4200 -1.8014 H 0 0 0 0 0 0 | |
| 56060 -5.0802 -6.2642 0.9069 H 0 0 0 0 0 0 | |
| 56061 -6.0529 -5.3895 -0.2590 H 0 0 0 0 0 0 | |
| 56062 5.3202 -3.3859 -2.0275 H 0 0 0 0 0 0 | |
| 56063 3.7065 -2.7338 -2.3428 H 0 0 0 0 0 0 | |
| 56064 4.2585 -3.0589 -0.6511 H 0 0 0 0 0 0 | |
| 56065 6.3829 4.4421 -0.4169 H 0 0 0 0 0 0 | |
| 56066 6.3121 3.2127 -1.6862 H 0 0 0 0 0 0 | |
| 56067 6.7805 2.7709 0.0040 H 0 0 0 0 0 0 | |
| 56068 1.9358 0.4494 2.5448 H 0 0 0 0 0 0 | |
| 56069 2.2075 -1.3002 2.4803 H 0 0 0 0 0 0 | |
| 56070 0.8139 -0.6198 3.3654 H 0 0 0 0 0 0 | |
| 56071 1 2 2 0 0 0 | |
| 56072 1 6 1 0 0 0 | |
| 56073 2 3 1 0 0 0 | |
| 56074 2 20 1 0 0 0 | |
| 56075 3 4 2 0 0 0 | |
| 56076 4 5 1 0 0 0 | |
| 56077 4 7 1 0 0 0 | |
| 56078 5 6 2 0 0 0 | |
| 56079 5 10 1 0 0 0 | |
| 56080 6 19 1 0 0 0 | |
| 56081 7 8 2 0 0 0 | |
| 56082 8 9 1 0 0 0 | |
| 56083 8 26 1 0 0 0 | |
| 56084 9 10 2 0 0 0 | |
| 56085 9 11 1 0 0 0 | |
| 56086 10 27 1 0 0 0 | |
| 56087 11 12 1 0 0 0 | |
| 56088 11 25 1 0 0 0 | |
| 56089 12 13 1 0 0 0 | |
| 56090 12 28 1 0 0 0 | |
| 56091 12 29 1 0 0 0 | |
| 56092 13 14 2 0 0 0 | |
| 56093 13 18 1 0 0 0 | |
| 56094 14 15 1 0 0 0 | |
| 56095 14 30 1 0 0 0 | |
| 56096 15 16 2 0 0 0 | |
| 56097 15 23 1 0 0 0 | |
| 56098 16 17 1 0 0 0 | |
| 56099 16 31 1 0 0 0 | |
| 56100 17 18 2 0 0 0 | |
| 56101 17 21 1 0 0 0 | |
| 56102 18 32 1 0 0 0 | |
| 56103 19 33 1 0 0 0 | |
| 56104 19 34 1 0 0 0 | |
| 56105 20 35 1 0 0 0 | |
| 56106 20 36 1 0 0 0 | |
| 56107 21 22 1 0 0 0 | |
| 56108 22 37 1 0 0 0 | |
| 56109 22 38 1 0 0 0 | |
| 56110 22 39 1 0 0 0 | |
| 56111 23 24 1 0 0 0 | |
| 56112 24 40 1 0 0 0 | |
| 56113 24 41 1 0 0 0 | |
| 56114 24 42 1 0 0 0 | |
| 56115 25 43 1 0 0 0 | |
| 56116 25 44 1 0 0 0 | |
| 56117 25 45 1 0 0 0 | |
| 56118 M END | |
| 56119 > <Name> | |
| 56120 25-20 | |
| 56121 | |
| 56122 > <Family> | |
| 56123 J.1 | |
| 56124 | |
| 56125 > <PC_uM> | |
| 56126 0.076000 | |
| 56127 | |
| 56128 > <TG_uM> | |
| 56129 0.031000 | |
| 56130 | |
| 56131 > <RL_uM> | |
| 56132 0.072000 | |
| 56133 | |
| 56134 > <set> | |
| 56135 0 | |
| 56136 | |
| 56137 $$$$ | |
| 56138 25-21 | |
| 56139 Cerius2 12180216033D 1 1.00000 | |
| 56140 Structure written by MMmdl. | |
| 56141 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 56142 -4.5433 -3.1385 0.7335 N 0 0 0 0 0 0 | |
| 56143 -4.4170 -3.8834 1.8287 C 0 0 0 0 0 0 | |
| 56144 -3.3014 -3.9917 2.5437 N 0 0 0 0 0 0 | |
| 56145 -2.2340 -3.3224 2.1356 C 0 0 0 0 0 0 | |
| 56146 -2.2471 -2.5137 1.0042 C 0 0 0 0 0 0 | |
| 56147 -3.4705 -2.4429 0.3367 C 0 0 0 0 0 0 | |
| 56148 -1.1286 -3.4626 2.8673 N 0 0 0 0 0 0 | |
| 56149 -0.0021 -2.8020 2.4827 C 0 0 0 0 0 0 | |
| 56150 0.1131 -1.9811 1.3662 C 0 0 0 0 0 0 | |
| 56151 -1.0531 -1.8449 0.6237 C 0 0 0 0 0 0 | |
| 56152 1.2991 -1.3499 1.0689 N 0 0 0 0 0 0 | |
| 56153 1.5169 -0.5128 -0.1006 C 0 0 0 0 0 0 | |
| 56154 2.9126 0.0739 -0.0648 C 0 0 0 0 0 0 | |
| 56155 3.1358 1.2425 0.6911 C 0 0 0 0 0 0 | |
| 56156 4.4011 1.8268 0.7717 C 0 0 0 0 0 0 | |
| 56157 5.4620 1.2326 0.0955 C 0 0 0 0 0 0 | |
| 56158 5.2602 0.0635 -0.6505 C 0 0 0 0 0 0 | |
| 56159 3.9942 -0.5252 -0.7344 C 0 0 0 0 0 0 | |
| 56160 -3.6411 -1.7024 -0.8195 N 0 0 0 0 0 0 | |
| 56161 -5.5069 -4.5835 2.2462 N 0 0 0 0 0 0 | |
| 56162 3.7155 -1.6675 -1.4366 O 0 0 0 0 0 0 | |
| 56163 4.8052 -2.3244 -2.0814 C 0 0 0 0 0 0 | |
| 56164 4.4663 2.9591 1.5346 O 0 0 0 0 0 0 | |
| 56165 5.7412 3.5931 1.6343 C 0 0 0 0 0 0 | |
| 56166 0.8551 -2.9639 3.1348 H 0 0 0 0 0 0 | |
| 56167 -1.0639 -1.2235 -0.2677 H 0 0 0 0 0 0 | |
| 56168 2.1184 -1.5512 1.6406 H 0 0 0 0 0 0 | |
| 56169 0.7929 0.3119 -0.1199 H 0 0 0 0 0 0 | |
| 56170 1.3615 -1.0875 -1.0208 H 0 0 0 0 0 0 | |
| 56171 2.3041 1.7008 1.2264 H 0 0 0 0 0 0 | |
| 56172 6.4670 1.6460 0.1247 H 0 0 0 0 0 0 | |
| 56173 6.1252 -0.3609 -1.1545 H 0 0 0 0 0 0 | |
| 56174 -3.1928 -0.7939 -0.8829 H 0 0 0 0 0 0 | |
| 56175 -4.5757 -1.7362 -1.2174 H 0 0 0 0 0 0 | |
| 56176 -5.4484 -5.1598 3.0728 H 0 0 0 0 0 0 | |
| 56177 -6.3700 -4.5231 1.7261 H 0 0 0 0 0 0 | |
| 56178 4.4126 -3.2262 -2.5613 H 0 0 0 0 0 0 | |
| 56179 5.5632 -2.6363 -1.3556 H 0 0 0 0 0 0 | |
| 56180 5.2366 -1.6911 -2.8633 H 0 0 0 0 0 0 | |
| 56181 5.6249 4.4756 2.2706 H 0 0 0 0 0 0 | |
| 56182 6.0897 3.9321 0.6532 H 0 0 0 0 0 0 | |
| 56183 6.4729 2.9321 2.1105 H 0 0 0 0 0 0 | |
| 56184 1 2 2 0 0 0 | |
| 56185 1 6 1 0 0 0 | |
| 56186 2 3 1 0 0 0 | |
| 56187 2 20 1 0 0 0 | |
| 56188 3 4 2 0 0 0 | |
| 56189 4 5 1 0 0 0 | |
| 56190 4 7 1 0 0 0 | |
| 56191 5 6 2 0 0 0 | |
| 56192 5 10 1 0 0 0 | |
| 56193 6 19 1 0 0 0 | |
| 56194 7 8 2 0 0 0 | |
| 56195 8 9 1 0 0 0 | |
| 56196 8 25 1 0 0 0 | |
| 56197 9 10 2 0 0 0 | |
| 56198 9 11 1 0 0 0 | |
| 56199 10 26 1 0 0 0 | |
| 56200 11 12 1 0 0 0 | |
| 56201 11 27 1 0 0 0 | |
| 56202 12 13 1 0 0 0 | |
| 56203 12 28 1 0 0 0 | |
| 56204 12 29 1 0 0 0 | |
| 56205 13 14 2 0 0 0 | |
| 56206 13 18 1 0 0 0 | |
| 56207 14 15 1 0 0 0 | |
| 56208 14 30 1 0 0 0 | |
| 56209 15 16 2 0 0 0 | |
| 56210 15 23 1 0 0 0 | |
| 56211 16 17 1 0 0 0 | |
| 56212 16 31 1 0 0 0 | |
| 56213 17 18 2 0 0 0 | |
| 56214 17 32 1 0 0 0 | |
| 56215 18 21 1 0 0 0 | |
| 56216 19 33 1 0 0 0 | |
| 56217 19 34 1 0 0 0 | |
| 56218 20 35 1 0 0 0 | |
| 56219 20 36 1 0 0 0 | |
| 56220 21 22 1 0 0 0 | |
| 56221 22 37 1 0 0 0 | |
| 56222 22 38 1 0 0 0 | |
| 56223 22 39 1 0 0 0 | |
| 56224 23 24 1 0 0 0 | |
| 56225 24 40 1 0 0 0 | |
| 56226 24 41 1 0 0 0 | |
| 56227 24 42 1 0 0 0 | |
| 56228 M END | |
| 56229 > <Name> | |
| 56230 25-21 | |
| 56231 | |
| 56232 > <Family> | |
| 56233 J.1 | |
| 56234 | |
| 56235 > <PC_uM> | |
| 56236 3.800000 | |
| 56237 | |
| 56238 > <TG_uM> | |
| 56239 0.310000 | |
| 56240 | |
| 56241 > <RL_uM> | |
| 56242 0.350000 | |
| 56243 | |
| 56244 > <set> | |
| 56245 1 | |
| 56246 | |
| 56247 $$$$ | |
| 56248 25-22 | |
| 56249 Cerius2 12180216033D 1 1.00000 | |
| 56250 Structure written by MMmdl. | |
| 56251 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 56252 -4.3324 -1.4868 0.2042 N 0 0 0 0 0 0 | |
| 56253 -4.5963 -2.4917 1.0360 C 0 0 0 0 0 0 | |
| 56254 -3.6750 -3.2599 1.6085 N 0 0 0 0 0 0 | |
| 56255 -2.4040 -3.0199 1.3253 C 0 0 0 0 0 0 | |
| 56256 -2.0067 -1.9986 0.4719 C 0 0 0 0 0 0 | |
| 56257 -3.0447 -1.2308 -0.0586 C 0 0 0 0 0 0 | |
| 56258 -1.5055 -3.8116 1.9049 N 0 0 0 0 0 0 | |
| 56259 -0.1832 -3.6154 1.6352 C 0 0 0 0 0 0 | |
| 56260 0.3494 -2.6479 0.7823 C 0 0 0 0 0 0 | |
| 56261 -0.6192 -1.8228 0.2106 C 0 0 0 0 0 0 | |
| 56262 1.7065 -2.4955 0.5433 N 0 0 0 0 0 0 | |
| 56263 2.2134 -1.9616 -0.7376 C 0 0 0 0 0 0 | |
| 56264 3.1251 -0.7633 -0.5327 C 0 0 0 0 0 0 | |
| 56265 2.6548 0.3511 0.1921 C 0 0 0 0 0 0 | |
| 56266 3.4460 1.4861 0.3815 C 0 0 0 0 0 0 | |
| 56267 4.7231 1.5178 -0.1690 C 0 0 0 0 0 0 | |
| 56268 5.2054 0.4235 -0.8977 C 0 0 0 0 0 0 | |
| 56269 4.4165 -0.7153 -1.0893 C 0 0 0 0 0 0 | |
| 56270 -2.8174 -0.1957 -0.9486 N 0 0 0 0 0 0 | |
| 56271 -5.9005 -2.7496 1.3257 N 0 0 0 0 0 0 | |
| 56272 4.8135 -1.8178 -1.7975 O 0 0 0 0 0 0 | |
| 56273 6.1217 -1.8047 -2.3652 C 0 0 0 0 0 0 | |
| 56274 2.8595 2.4838 1.1092 O 0 0 0 0 0 0 | |
| 56275 3.6399 3.6566 1.3373 C 0 0 0 0 0 0 | |
| 56276 2.6835 -3.2285 1.3570 C 0 0 0 0 0 0 | |
| 56277 0.4601 -4.3259 2.1508 H 0 0 0 0 0 0 | |
| 56278 -0.3263 -1.0038 -0.4410 H 0 0 0 0 0 0 | |
| 56279 1.4197 -1.6663 -1.4325 H 0 0 0 0 0 0 | |
| 56280 2.7373 -2.7789 -1.2471 H 0 0 0 0 0 0 | |
| 56281 1.6525 0.3296 0.6190 H 0 0 0 0 0 0 | |
| 56282 5.3765 2.3797 -0.0581 H 0 0 0 0 0 0 | |
| 56283 6.2091 0.5021 -1.3091 H 0 0 0 0 0 0 | |
| 56284 -2.0190 0.4111 -0.7934 H 0 0 0 0 0 0 | |
| 56285 -3.6510 0.2864 -1.2729 H 0 0 0 0 0 0 | |
| 56286 -6.1339 -3.4903 1.9704 H 0 0 0 0 0 0 | |
| 56287 -6.6262 -2.1779 0.9194 H 0 0 0 0 0 0 | |
| 56288 6.2744 -2.7640 -2.8689 H 0 0 0 0 0 0 | |
| 56289 6.8894 -1.7113 -1.5902 H 0 0 0 0 0 0 | |
| 56290 6.2154 -1.0151 -3.1176 H 0 0 0 0 0 0 | |
| 56291 3.0388 4.3466 1.9376 H 0 0 0 0 0 0 | |
| 56292 3.8815 4.1578 0.3940 H 0 0 0 0 0 0 | |
| 56293 4.5461 3.4226 1.9060 H 0 0 0 0 0 0 | |
| 56294 3.7046 -2.8789 1.1700 H 0 0 0 0 0 0 | |
| 56295 2.6543 -4.2985 1.1228 H 0 0 0 0 0 0 | |
| 56296 2.4913 -3.0838 2.4258 H 0 0 0 0 0 0 | |
| 56297 1 2 2 0 0 0 | |
| 56298 1 6 1 0 0 0 | |
| 56299 2 3 1 0 0 0 | |
| 56300 2 20 1 0 0 0 | |
| 56301 3 4 2 0 0 0 | |
| 56302 4 5 1 0 0 0 | |
| 56303 4 7 1 0 0 0 | |
| 56304 5 6 2 0 0 0 | |
| 56305 5 10 1 0 0 0 | |
| 56306 6 19 1 0 0 0 | |
| 56307 7 8 2 0 0 0 | |
| 56308 8 9 1 0 0 0 | |
| 56309 8 26 1 0 0 0 | |
| 56310 9 10 2 0 0 0 | |
| 56311 9 11 1 0 0 0 | |
| 56312 10 27 1 0 0 0 | |
| 56313 11 12 1 0 0 0 | |
| 56314 11 25 1 0 0 0 | |
| 56315 12 13 1 0 0 0 | |
| 56316 12 28 1 0 0 0 | |
| 56317 12 29 1 0 0 0 | |
| 56318 13 14 2 0 0 0 | |
| 56319 13 18 1 0 0 0 | |
| 56320 14 15 1 0 0 0 | |
| 56321 14 30 1 0 0 0 | |
| 56322 15 16 2 0 0 0 | |
| 56323 15 23 1 0 0 0 | |
| 56324 16 17 1 0 0 0 | |
| 56325 16 31 1 0 0 0 | |
| 56326 17 18 2 0 0 0 | |
| 56327 17 32 1 0 0 0 | |
| 56328 18 21 1 0 0 0 | |
| 56329 19 33 1 0 0 0 | |
| 56330 19 34 1 0 0 0 | |
| 56331 20 35 1 0 0 0 | |
| 56332 20 36 1 0 0 0 | |
| 56333 21 22 1 0 0 0 | |
| 56334 22 37 1 0 0 0 | |
| 56335 22 38 1 0 0 0 | |
| 56336 22 39 1 0 0 0 | |
| 56337 23 24 1 0 0 0 | |
| 56338 24 40 1 0 0 0 | |
| 56339 24 41 1 0 0 0 | |
| 56340 24 42 1 0 0 0 | |
| 56341 25 43 1 0 0 0 | |
| 56342 25 44 1 0 0 0 | |
| 56343 25 45 1 0 0 0 | |
| 56344 M END | |
| 56345 > <Name> | |
| 56346 25-22 | |
| 56347 | |
| 56348 > <Family> | |
| 56349 J.1 | |
| 56350 | |
| 56351 > <PC_uM> | |
| 56352 0.084000 | |
| 56353 | |
| 56354 > <TG_uM> | |
| 56355 0.006300 | |
| 56356 | |
| 56357 > <RL_uM> | |
| 56358 0.057000 | |
| 56359 | |
| 56360 > <set> | |
| 56361 0 | |
| 56362 | |
| 56363 $$$$ | |
| 56364 25-23 | |
| 56365 Cerius2 12180216033D 1 1.00000 | |
| 56366 Structure written by MMmdl. | |
| 56367 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 56368 -5.0457 -1.8359 0.7821 N 0 0 0 0 0 0 | |
| 56369 -5.1094 -2.7734 -0.1605 C 0 0 0 0 0 0 | |
| 56370 -4.0612 -3.2477 -0.8270 N 0 0 0 0 0 0 | |
| 56371 -2.8675 -2.7488 -0.5438 C 0 0 0 0 0 0 | |
| 56372 -2.6798 -1.7665 0.4224 C 0 0 0 0 0 0 | |
| 56373 -3.8353 -1.3509 1.0846 C 0 0 0 0 0 0 | |
| 56374 -1.8387 -3.2342 -1.2396 N 0 0 0 0 0 0 | |
| 56375 -0.5905 -2.7472 -0.9946 C 0 0 0 0 0 0 | |
| 56376 -0.2810 -1.7653 -0.0632 C 0 0 0 0 0 0 | |
| 56377 -1.3691 -1.2753 0.6512 C 0 0 0 0 0 0 | |
| 56378 0.9776 -1.2678 0.1799 N 0 0 0 0 0 0 | |
| 56379 2.1786 -1.7019 -0.5144 C 0 0 0 0 0 0 | |
| 56380 3.3796 -0.9175 -0.0188 C 0 0 0 0 0 0 | |
| 56381 4.2181 -1.5303 0.9318 C 0 0 0 0 0 0 | |
| 56382 5.3382 -0.8713 1.4264 C 0 0 0 0 0 0 | |
| 56383 5.6366 0.4141 0.9842 C 0 0 0 0 0 0 | |
| 56384 4.8171 1.0623 0.0488 C 0 0 0 0 0 0 | |
| 56385 3.6681 0.4051 -0.4640 C 0 0 0 0 0 0 | |
| 56386 -3.8200 -0.3597 2.0493 N 0 0 0 0 0 0 | |
| 56387 -6.3350 -3.2817 -0.4634 N 0 0 0 0 0 0 | |
| 56388 5.1335 2.3634 -0.3767 C 0 0 0 0 0 0 | |
| 56389 4.3313 3.0325 -1.2990 C 0 0 0 0 0 0 | |
| 56390 3.1993 2.4093 -1.8057 C 0 0 0 0 0 0 | |
| 56391 2.8718 1.1148 -1.3933 C 0 0 0 0 0 0 | |
| 56392 0.1835 -3.2018 -1.6094 H 0 0 0 0 0 0 | |
| 56393 -1.2113 -0.4973 1.3955 H 0 0 0 0 0 0 | |
| 56394 1.0973 -0.5537 0.8962 H 0 0 0 0 0 0 | |
| 56395 2.0792 -1.5792 -1.5993 H 0 0 0 0 0 0 | |
| 56396 2.3415 -2.7731 -0.3400 H 0 0 0 0 0 0 | |
| 56397 3.9975 -2.5352 1.2919 H 0 0 0 0 0 0 | |
| 56398 5.9801 -1.3590 2.1578 H 0 0 0 0 0 0 | |
| 56399 6.5199 0.9117 1.3840 H 0 0 0 0 0 0 | |
| 56400 -3.0467 -0.3335 2.7062 H 0 0 0 0 0 0 | |
| 56401 -4.7246 -0.1390 2.4558 H 0 0 0 0 0 0 | |
| 56402 -6.4229 -3.9941 -1.1730 H 0 0 0 0 0 0 | |
| 56403 -7.1510 -2.9422 0.0244 H 0 0 0 0 0 0 | |
| 56404 6.0157 2.8719 0.0124 H 0 0 0 0 0 0 | |
| 56405 4.5901 4.0407 -1.6172 H 0 0 0 0 0 0 | |
| 56406 2.5649 2.9279 -2.5224 H 0 0 0 0 0 0 | |
| 56407 1.9695 0.6693 -1.8097 H 0 0 0 0 0 0 | |
| 56408 1 2 2 0 0 0 | |
| 56409 1 6 1 0 0 0 | |
| 56410 2 3 1 0 0 0 | |
| 56411 2 20 1 0 0 0 | |
| 56412 3 4 2 0 0 0 | |
| 56413 4 5 1 0 0 0 | |
| 56414 4 7 1 0 0 0 | |
| 56415 5 6 2 0 0 0 | |
| 56416 5 10 1 0 0 0 | |
| 56417 6 19 1 0 0 0 | |
| 56418 7 8 2 0 0 0 | |
| 56419 8 9 1 0 0 0 | |
| 56420 8 25 1 0 0 0 | |
| 56421 9 10 2 0 0 0 | |
| 56422 9 11 1 0 0 0 | |
| 56423 10 26 1 0 0 0 | |
| 56424 11 12 1 0 0 0 | |
| 56425 11 27 1 0 0 0 | |
| 56426 12 13 1 0 0 0 | |
| 56427 12 28 1 0 0 0 | |
| 56428 12 29 1 0 0 0 | |
| 56429 13 14 2 0 0 0 | |
| 56430 13 18 1 0 0 0 | |
| 56431 14 15 1 0 0 0 | |
| 56432 14 30 1 0 0 0 | |
| 56433 15 16 2 0 0 0 | |
| 56434 15 31 1 0 0 0 | |
| 56435 16 17 1 0 0 0 | |
| 56436 16 32 1 0 0 0 | |
| 56437 17 18 2 0 0 0 | |
| 56438 17 21 1 0 0 0 | |
| 56439 18 24 1 0 0 0 | |
| 56440 19 33 1 0 0 0 | |
| 56441 19 34 1 0 0 0 | |
| 56442 20 35 1 0 0 0 | |
| 56443 20 36 1 0 0 0 | |
| 56444 21 22 2 0 0 0 | |
| 56445 21 37 1 0 0 0 | |
| 56446 22 23 1 0 0 0 | |
| 56447 22 38 1 0 0 0 | |
| 56448 23 24 2 0 0 0 | |
| 56449 23 39 1 0 0 0 | |
| 56450 24 40 1 0 0 0 | |
| 56451 M END | |
| 56452 > <Name> | |
| 56453 25-23 | |
| 56454 | |
| 56455 > <Family> | |
| 56456 J.1 | |
| 56457 | |
| 56458 > <PC_uM> | |
| 56459 3.900000 | |
| 56460 | |
| 56461 > <TG_uM> | |
| 56462 0.980000 | |
| 56463 | |
| 56464 > <RL_uM> | |
| 56465 0.240000 | |
| 56466 | |
| 56467 > <set> | |
| 56468 0 | |
| 56469 | |
| 56470 $$$$ | |
| 56471 25-24 | |
| 56472 Cerius2 12180216033D 1 1.00000 | |
| 56473 Structure written by MMmdl. | |
| 56474 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 56475 -5.1200 -2.0756 0.6815 N 0 0 0 0 0 0 | |
| 56476 -4.9350 -3.3695 0.4309 C 0 0 0 0 0 0 | |
| 56477 -3.7709 -3.9145 0.0912 N 0 0 0 0 0 0 | |
| 56478 -2.7194 -3.1165 -0.0167 C 0 0 0 0 0 0 | |
| 56479 -2.7928 -1.7477 0.2215 C 0 0 0 0 0 0 | |
| 56480 -4.0507 -1.2748 0.5969 C 0 0 0 0 0 0 | |
| 56481 -1.5711 -3.6914 -0.3733 N 0 0 0 0 0 0 | |
| 56482 -0.4643 -2.9109 -0.5087 C 0 0 0 0 0 0 | |
| 56483 -0.4149 -1.5356 -0.3085 C 0 0 0 0 0 0 | |
| 56484 -1.6219 -0.9594 0.0662 C 0 0 0 0 0 0 | |
| 56485 0.7585 -0.8375 -0.4731 N 0 0 0 0 0 0 | |
| 56486 0.9004 0.5953 -0.2760 C 0 0 0 0 0 0 | |
| 56487 2.3421 1.0133 -0.5088 C 0 0 0 0 0 0 | |
| 56488 2.6616 1.5857 -1.7509 C 0 0 0 0 0 0 | |
| 56489 3.9588 2.0005 -2.0403 C 0 0 0 0 0 0 | |
| 56490 4.9724 1.8475 -1.0945 C 0 0 0 0 0 0 | |
| 56491 4.6886 1.2586 0.1654 C 0 0 0 0 0 0 | |
| 56492 3.3643 0.8305 0.4634 C 0 0 0 0 0 0 | |
| 56493 -4.2958 0.0648 0.8400 N 0 0 0 0 0 0 | |
| 56494 -6.0146 -4.1922 0.5292 N 0 0 0 0 0 0 | |
| 56495 5.6943 1.0798 1.1444 C 0 0 0 0 0 0 | |
| 56496 5.4252 0.4950 2.3811 C 0 0 0 0 0 0 | |
| 56497 4.1395 0.0698 2.6706 C 0 0 0 0 0 0 | |
| 56498 3.1259 0.2345 1.7252 C 0 0 0 0 0 0 | |
| 56499 6.2757 2.2356 -1.3050 O 0 0 0 0 0 0 | |
| 56500 6.5901 2.8494 -2.5534 C 0 0 0 0 0 0 | |
| 56501 0.4330 -3.4546 -0.8013 H 0 0 0 0 0 0 | |
| 56502 -1.6858 0.1114 0.2400 H 0 0 0 0 0 0 | |
| 56503 1.5945 -1.3413 -0.7655 H 0 0 0 0 0 0 | |
| 56504 0.5875 0.8951 0.7311 H 0 0 0 0 0 0 | |
| 56505 0.2450 1.1324 -0.9734 H 0 0 0 0 0 0 | |
| 56506 1.8897 1.7146 -2.5101 H 0 0 0 0 0 0 | |
| 56507 4.1390 2.4392 -3.0179 H 0 0 0 0 0 0 | |
| 56508 -3.5941 0.6042 1.3367 H 0 0 0 0 0 0 | |
| 56509 -5.2535 0.2868 1.0971 H 0 0 0 0 0 0 | |
| 56510 -5.9130 -5.1798 0.3469 H 0 0 0 0 0 0 | |
| 56511 -6.9128 -3.8091 0.7851 H 0 0 0 0 0 0 | |
| 56512 6.7175 1.3998 0.9462 H 0 0 0 0 0 0 | |
| 56513 6.2222 0.3710 3.1116 H 0 0 0 0 0 0 | |
| 56514 3.9187 -0.3931 3.6306 H 0 0 0 0 0 0 | |
| 56515 2.1334 -0.1245 1.9949 H 0 0 0 0 0 0 | |
| 56516 7.6550 3.1010 -2.5404 H 0 0 0 0 0 0 | |
| 56517 6.0297 3.7804 -2.6870 H 0 0 0 0 0 0 | |
| 56518 6.4218 2.1576 -3.3851 H 0 0 0 0 0 0 | |
| 56519 1 2 2 0 0 0 | |
| 56520 1 6 1 0 0 0 | |
| 56521 2 3 1 0 0 0 | |
| 56522 2 20 1 0 0 0 | |
| 56523 3 4 2 0 0 0 | |
| 56524 4 5 1 0 0 0 | |
| 56525 4 7 1 0 0 0 | |
| 56526 5 6 2 0 0 0 | |
| 56527 5 10 1 0 0 0 | |
| 56528 6 19 1 0 0 0 | |
| 56529 7 8 2 0 0 0 | |
| 56530 8 9 1 0 0 0 | |
| 56531 8 27 1 0 0 0 | |
| 56532 9 10 2 0 0 0 | |
| 56533 9 11 1 0 0 0 | |
| 56534 10 28 1 0 0 0 | |
| 56535 11 12 1 0 0 0 | |
| 56536 11 29 1 0 0 0 | |
| 56537 12 13 1 0 0 0 | |
| 56538 12 30 1 0 0 0 | |
| 56539 12 31 1 0 0 0 | |
| 56540 13 14 2 0 0 0 | |
| 56541 13 18 1 0 0 0 | |
| 56542 14 15 1 0 0 0 | |
| 56543 14 32 1 0 0 0 | |
| 56544 15 16 2 0 0 0 | |
| 56545 15 33 1 0 0 0 | |
| 56546 16 17 1 0 0 0 | |
| 56547 16 25 1 0 0 0 | |
| 56548 17 18 2 0 0 0 | |
| 56549 17 21 1 0 0 0 | |
| 56550 18 24 1 0 0 0 | |
| 56551 19 34 1 0 0 0 | |
| 56552 19 35 1 0 0 0 | |
| 56553 20 36 1 0 0 0 | |
| 56554 20 37 1 0 0 0 | |
| 56555 21 22 2 0 0 0 | |
| 56556 21 38 1 0 0 0 | |
| 56557 22 23 1 0 0 0 | |
| 56558 22 39 1 0 0 0 | |
| 56559 23 24 2 0 0 0 | |
| 56560 23 40 1 0 0 0 | |
| 56561 24 41 1 0 0 0 | |
| 56562 25 26 1 0 0 0 | |
| 56563 26 42 1 0 0 0 | |
| 56564 26 43 1 0 0 0 | |
| 56565 26 44 1 0 0 0 | |
| 56566 M END | |
| 56567 > <Name> | |
| 56568 25-24 | |
| 56569 | |
| 56570 > <Family> | |
| 56571 J.1 | |
| 56572 | |
| 56573 > <PC_uM> | |
| 56574 8.200000 | |
| 56575 | |
| 56576 > <TG_uM> | |
| 56577 0.380000 | |
| 56578 | |
| 56579 > <RL_uM> | |
| 56580 0.430000 | |
| 56581 | |
| 56582 > <set> | |
| 56583 2 | |
| 56584 | |
| 56585 $$$$ | |
| 56586 25-25 | |
| 56587 Cerius2 12180216033D 1 1.00000 | |
| 56588 Structure written by MMmdl. | |
| 56589 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 56590 -4.4601 -3.4385 0.6277 N 0 0 0 0 0 0 | |
| 56591 -4.4280 -3.8212 1.9018 C 0 0 0 0 0 0 | |
| 56592 -3.3902 -3.6523 2.7156 N 0 0 0 0 0 0 | |
| 56593 -2.3053 -3.0714 2.2261 C 0 0 0 0 0 0 | |
| 56594 -2.2237 -2.6302 0.9092 C 0 0 0 0 0 0 | |
| 56595 -3.3719 -2.8286 0.1420 C 0 0 0 0 0 0 | |
| 56596 -1.2782 -2.9283 3.0633 N 0 0 0 0 0 0 | |
| 56597 -0.1372 -2.3453 2.6037 C 0 0 0 0 0 0 | |
| 56598 0.0687 -1.8788 1.3100 C 0 0 0 0 0 0 | |
| 56599 -1.0170 -2.0331 0.4577 C 0 0 0 0 0 0 | |
| 56600 1.2600 -1.2939 0.9492 N 0 0 0 0 0 0 | |
| 56601 1.5609 -0.7808 -0.3792 C 0 0 0 0 0 0 | |
| 56602 2.9179 -0.0920 -0.3850 C 0 0 0 0 0 0 | |
| 56603 4.0407 -0.7692 -0.9171 C 0 0 0 0 0 0 | |
| 56604 5.2845 -0.1388 -0.9374 C 0 0 0 0 0 0 | |
| 56605 5.4315 1.1517 -0.4299 C 0 0 0 0 0 0 | |
| 56606 4.3446 1.8408 0.1166 C 0 0 0 0 0 0 | |
| 56607 3.0679 1.2271 0.1542 C 0 0 0 0 0 0 | |
| 56608 -3.4416 -2.4711 -1.1926 N 0 0 0 0 0 0 | |
| 56609 -5.5363 -4.4288 2.4063 N 0 0 0 0 0 0 | |
| 56610 4.5272 3.1369 0.6279 C 0 0 0 0 0 0 | |
| 56611 3.4653 3.8447 1.1857 C 0 0 0 0 0 0 | |
| 56612 2.2078 3.2622 1.2412 C 0 0 0 0 0 0 | |
| 56613 2.0133 1.9741 0.7346 C 0 0 0 0 0 0 | |
| 56614 3.8201 -2.0363 -1.3946 O 0 0 0 0 0 0 | |
| 56615 4.9449 -2.7665 -1.8810 C 0 0 0 0 0 0 | |
| 56616 0.6528 -2.2606 3.3487 H 0 0 0 0 0 0 | |
| 56617 -0.9531 -1.7014 -0.5750 H 0 0 0 0 0 0 | |
| 56618 2.0210 -1.2713 1.6261 H 0 0 0 0 0 0 | |
| 56619 0.7978 -0.0650 -0.7091 H 0 0 0 0 0 0 | |
| 56620 1.5269 -1.5979 -1.1086 H 0 0 0 0 0 0 | |
| 56621 6.1706 -0.6194 -1.3436 H 0 0 0 0 0 0 | |
| 56622 6.4185 1.6135 -0.4632 H 0 0 0 0 0 0 | |
| 56623 -3.0143 -1.5979 -1.4839 H 0 0 0 0 0 0 | |
| 56624 -4.3277 -2.6750 -1.6463 H 0 0 0 0 0 0 | |
| 56625 -5.5496 -4.7327 3.3688 H 0 0 0 0 0 0 | |
| 56626 -6.3407 -4.5724 1.8135 H 0 0 0 0 0 0 | |
| 56627 5.5090 3.6096 0.5971 H 0 0 0 0 0 0 | |
| 56628 3.6228 4.8472 1.5788 H 0 0 0 0 0 0 | |
| 56629 1.3728 3.8049 1.6807 H 0 0 0 0 0 0 | |
| 56630 1.0103 1.5568 0.8122 H 0 0 0 0 0 0 | |
| 56631 4.5908 -3.7553 -2.1882 H 0 0 0 0 0 0 | |
| 56632 5.6925 -2.9100 -1.0937 H 0 0 0 0 0 0 | |
| 56633 5.3782 -2.2799 -2.7606 H 0 0 0 0 0 0 | |
| 56634 1 2 2 0 0 0 | |
| 56635 1 6 1 0 0 0 | |
| 56636 2 3 1 0 0 0 | |
| 56637 2 20 1 0 0 0 | |
| 56638 3 4 2 0 0 0 | |
| 56639 4 5 1 0 0 0 | |
| 56640 4 7 1 0 0 0 | |
| 56641 5 6 2 0 0 0 | |
| 56642 5 10 1 0 0 0 | |
| 56643 6 19 1 0 0 0 | |
| 56644 7 8 2 0 0 0 | |
| 56645 8 9 1 0 0 0 | |
| 56646 8 27 1 0 0 0 | |
| 56647 9 10 2 0 0 0 | |
| 56648 9 11 1 0 0 0 | |
| 56649 10 28 1 0 0 0 | |
| 56650 11 12 1 0 0 0 | |
| 56651 11 29 1 0 0 0 | |
| 56652 12 13 1 0 0 0 | |
| 56653 12 30 1 0 0 0 | |
| 56654 12 31 1 0 0 0 | |
| 56655 13 14 2 0 0 0 | |
| 56656 13 18 1 0 0 0 | |
| 56657 14 15 1 0 0 0 | |
| 56658 14 25 1 0 0 0 | |
| 56659 15 16 2 0 0 0 | |
| 56660 15 32 1 0 0 0 | |
| 56661 16 17 1 0 0 0 | |
| 56662 16 33 1 0 0 0 | |
| 56663 17 18 2 0 0 0 | |
| 56664 17 21 1 0 0 0 | |
| 56665 18 24 1 0 0 0 | |
| 56666 19 34 1 0 0 0 | |
| 56667 19 35 1 0 0 0 | |
| 56668 20 36 1 0 0 0 | |
| 56669 20 37 1 0 0 0 | |
| 56670 21 22 2 0 0 0 | |
| 56671 21 38 1 0 0 0 | |
| 56672 22 23 1 0 0 0 | |
| 56673 22 39 1 0 0 0 | |
| 56674 23 24 2 0 0 0 | |
| 56675 23 40 1 0 0 0 | |
| 56676 24 41 1 0 0 0 | |
| 56677 25 26 1 0 0 0 | |
| 56678 26 42 1 0 0 0 | |
| 56679 26 43 1 0 0 0 | |
| 56680 26 44 1 0 0 0 | |
| 56681 M END | |
| 56682 > <Name> | |
| 56683 25-25 | |
| 56684 | |
| 56685 > <Family> | |
| 56686 J.1 | |
| 56687 | |
| 56688 > <PC_uM> | |
| 56689 15.400000 | |
| 56690 | |
| 56691 > <TG_uM> | |
| 56692 0.710000 | |
| 56693 | |
| 56694 > <RL_uM> | |
| 56695 0.370000 | |
| 56696 | |
| 56697 > <set> | |
| 56698 0 | |
| 56699 | |
| 56700 $$$$ | |
| 56701 25-26 | |
| 56702 Cerius2 12180216033D 1 1.00000 | |
| 56703 Structure written by MMmdl. | |
| 56704 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| 56705 -5.6585 -4.4248 0.4271 N 0 0 0 0 0 0 | |
| 56706 -5.2778 -5.6469 0.7915 C 0 0 0 0 0 0 | |
| 56707 -4.0149 -6.0309 0.9477 N 0 0 0 0 0 0 | |
| 56708 -3.0620 -5.1397 0.7197 C 0 0 0 0 0 0 | |
| 56709 -3.3406 -3.8305 0.3398 C 0 0 0 0 0 0 | |
| 56710 -4.6948 -3.5182 0.2233 C 0 0 0 0 0 0 | |
| 56711 -1.8065 -5.5602 0.8710 N 0 0 0 0 0 0 | |
| 56712 -0.7926 -4.6808 0.6459 C 0 0 0 0 0 0 | |
| 56713 -0.9441 -3.3545 0.2583 C 0 0 0 0 0 0 | |
| 56714 -2.2610 -2.9394 0.1054 C 0 0 0 0 0 0 | |
| 56715 0.1493 -2.5371 0.0887 N 0 0 0 0 0 0 | |
| 56716 0.0753 -1.1317 -0.2701 C 0 0 0 0 0 0 | |
| 56717 1.4469 -0.5025 -0.1626 C 0 0 0 0 0 0 | |
| 56718 1.9718 -0.1636 1.0952 C 0 0 0 0 0 0 | |
| 56719 3.2337 0.4228 1.2029 C 0 0 0 0 0 0 | |
| 56720 3.9744 0.6867 0.0525 C 0 0 0 0 0 0 | |
| 56721 3.4842 0.3188 -1.2019 C 0 0 0 0 0 0 | |
| 56722 2.2220 -0.2702 -1.3084 C 0 0 0 0 0 0 | |
| 56723 -5.1353 -2.2687 -0.1754 N 0 0 0 0 0 0 | |
| 56724 -6.2504 -6.5703 1.0213 N 0 0 0 0 0 0 | |
| 56725 5.2200 1.2461 0.2156 O 0 0 0 0 0 0 | |
| 56726 5.4999 2.3933 -0.4937 C 0 0 0 0 0 0 | |
| 56727 4.5713 3.4165 -0.7085 C 0 0 0 0 0 0 | |
| 56728 4.9480 4.5617 -1.4130 C 0 0 0 0 0 0 | |
| 56729 6.2527 4.6930 -1.8887 C 0 0 0 0 0 0 | |
| 56730 7.1871 3.6853 -1.6486 C 0 0 0 0 0 0 | |
| 56731 6.8127 2.5385 -0.9464 C 0 0 0 0 0 0 | |
| 56732 0.2023 -5.0967 0.7981 H 0 0 0 0 0 0 | |
| 56733 -2.4825 -1.9207 -0.2023 H 0 0 0 0 0 0 | |
| 56734 1.0824 -2.9441 0.1450 H 0 0 0 0 0 0 | |
| 56735 -0.6039 -0.5895 0.3997 H 0 0 0 0 0 0 | |
| 56736 -0.3111 -1.0214 -1.2899 H 0 0 0 0 0 0 | |
| 56737 1.3960 -0.3601 1.9985 H 0 0 0 0 0 0 | |
| 56738 3.6310 0.6794 2.1826 H 0 0 0 0 0 0 | |
| 56739 4.0759 0.4856 -2.0995 H 0 0 0 0 0 0 | |
| 56740 1.8470 -0.5486 -2.2921 H 0 0 0 0 0 0 | |
| 56741 -4.6544 -1.4499 0.1826 H 0 0 0 0 0 0 | |
| 56742 -6.1449 -2.1682 -0.2352 H 0 0 0 0 0 0 | |
| 56743 -5.9968 -7.5046 1.3069 H 0 0 0 0 0 0 | |
| 56744 -7.2205 -6.3132 0.9120 H 0 0 0 0 0 0 | |
| 56745 3.5534 3.3396 -0.3314 H 0 0 0 0 0 0 | |
| 56746 4.2231 5.3546 -1.5873 H 0 0 0 0 0 0 | |
| 56747 6.5437 5.5858 -2.4405 H 0 0 0 0 0 0 | |
| 56748 8.2088 3.7940 -2.0074 H 0 0 0 0 0 0 | |
| 56749 7.5463 1.7563 -0.7595 H 0 0 0 0 0 0 | |
| 56750 1 2 2 0 0 0 | |
| 56751 1 6 1 0 0 0 | |
| 56752 2 3 1 0 0 0 | |
| 56753 2 20 1 0 0 0 | |
| 56754 3 4 2 0 0 0 | |
| 56755 4 5 1 0 0 0 | |
| 56756 4 7 1 0 0 0 | |
| 56757 5 6 2 0 0 0 | |
| 56758 5 10 1 0 0 0 | |
| 56759 6 19 1 0 0 0 | |
| 56760 7 8 2 0 0 0 | |
| 56761 8 9 1 0 0 0 | |
| 56762 8 28 1 0 0 0 | |
| 56763 9 10 2 0 0 0 | |
| 56764 9 11 1 0 0 0 | |
| 56765 10 29 1 0 0 0 | |
| 56766 11 12 1 0 0 0 | |
| 56767 11 30 1 0 0 0 | |
| 56768 12 13 1 0 0 0 | |
| 56769 12 31 1 0 0 0 | |
| 56770 12 32 1 0 0 0 | |
| 56771 13 14 2 0 0 0 | |
| 56772 13 18 1 0 0 0 | |
| 56773 14 15 1 0 0 0 | |
| 56774 14 33 1 0 0 0 | |
| 56775 15 16 2 0 0 0 | |
| 56776 15 34 1 0 0 0 | |
| 56777 16 17 1 0 0 0 | |
| 56778 16 21 1 0 0 0 | |
| 56779 17 18 2 0 0 0 | |
| 56780 17 35 1 0 0 0 | |
| 56781 18 36 1 0 0 0 | |
| 56782 19 37 1 0 0 0 | |
| 56783 19 38 1 0 0 0 | |
| 56784 20 39 1 0 0 0 | |
| 56785 20 40 1 0 0 0 | |
| 56786 21 22 1 0 0 0 | |
| 56787 22 23 2 0 0 0 | |
| 56788 22 27 1 0 0 0 | |
| 56789 23 24 1 0 0 0 | |
| 56790 23 41 1 0 0 0 | |
| 56791 24 25 2 0 0 0 | |
| 56792 24 42 1 0 0 0 | |
| 56793 25 26 1 0 0 0 | |
| 56794 25 43 1 0 0 0 | |
| 56795 26 27 2 0 0 0 | |
| 56796 26 44 1 0 0 0 | |
| 56797 27 45 1 0 0 0 | |
| 56798 M END | |
| 56799 > <Name> | |
| 56800 25-26 | |
| 56801 | |
| 56802 > <Family> | |
| 56803 J.1 | |
| 56804 | |
| 56805 > <PC_uM> | |
| 56806 24.300000 | |
| 56807 | |
| 56808 > <TG_uM> | |
| 56809 3.700000 | |
| 56810 | |
| 56811 > <RL_uM> | |
| 56812 2.900000 | |
| 56813 | |
| 56814 > <set> | |
| 56815 0 | |
| 56816 | |
| 56817 $$$$ | |
| 56818 25-27 | |
| 56819 Cerius2 12180216033D 1 1.00000 | |
| 56820 Structure written by MMmdl. | |
| 56821 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 56822 -3.8930 -1.5430 2.7691 N 0 0 0 0 0 0 | |
| 56823 -3.7152 -2.6899 3.4204 C 0 0 0 0 0 0 | |
| 56824 -2.5380 -3.2796 3.6049 N 0 0 0 0 0 0 | |
| 56825 -1.4639 -2.6940 3.0975 C 0 0 0 0 0 0 | |
| 56826 -1.5278 -1.4931 2.3982 C 0 0 0 0 0 0 | |
| 56827 -2.8030 -0.9394 2.2799 C 0 0 0 0 0 0 | |
| 56828 -0.3017 -3.3188 3.2858 N 0 0 0 0 0 0 | |
| 56829 0.8296 -2.7627 2.7723 C 0 0 0 0 0 0 | |
| 56830 0.8915 -1.5756 2.0505 C 0 0 0 0 0 0 | |
| 56831 -0.3308 -0.9408 1.8704 C 0 0 0 0 0 0 | |
| 56832 2.0895 -1.1004 1.5662 N 0 0 0 0 0 0 | |
| 56833 3.8952 1.6305 -0.3758 C 0 0 0 0 0 0 | |
| 56834 3.7501 1.6330 -1.7698 C 0 0 0 0 0 0 | |
| 56835 3.9125 2.8144 -2.4954 C 0 0 0 0 0 0 | |
| 56836 4.2172 4.0033 -1.8350 C 0 0 0 0 0 0 | |
| 56837 4.3580 4.0125 -0.4484 C 0 0 0 0 0 0 | |
| 56838 4.1957 2.8324 0.2793 C 0 0 0 0 0 0 | |
| 56839 -3.0390 0.2358 1.5893 N 0 0 0 0 0 0 | |
| 56840 -4.8174 -3.3019 3.9328 N 0 0 0 0 0 0 | |
| 56841 2.2351 0.1343 0.8013 C 0 0 0 0 0 0 | |
| 56842 3.7013 0.3567 0.4117 C 0 0 0 0 0 0 | |
| 56843 1.7364 -3.3336 2.9677 H 0 0 0 0 0 0 | |
| 56844 -0.3851 -0.0093 1.3133 H 0 0 0 0 0 0 | |
| 56845 2.9383 -1.6365 1.7516 H 0 0 0 0 0 0 | |
| 56846 3.5091 0.7127 -2.3009 H 0 0 0 0 0 0 | |
| 56847 3.8000 2.8070 -3.5783 H 0 0 0 0 0 0 | |
| 56848 4.3438 4.9241 -2.4016 H 0 0 0 0 0 0 | |
| 56849 4.5939 4.9415 0.0681 H 0 0 0 0 0 0 | |
| 56850 4.3058 2.8577 1.3631 H 0 0 0 0 0 0 | |
| 56851 -2.3712 0.9946 1.6805 H 0 0 0 0 0 0 | |
| 56852 -4.0103 0.5333 1.5659 H 0 0 0 0 0 0 | |
| 56853 -4.7226 -4.1735 4.4330 H 0 0 0 0 0 0 | |
| 56854 -5.7260 -2.8801 3.8078 H 0 0 0 0 0 0 | |
| 56855 1.8820 0.9831 1.3998 H 0 0 0 0 0 0 | |
| 56856 1.6194 0.0821 -0.1052 H 0 0 0 0 0 0 | |
| 56857 4.3296 0.3830 1.3116 H 0 0 0 0 0 0 | |
| 56858 4.0682 -0.4947 -0.1766 H 0 0 0 0 0 0 | |
| 56859 1 2 2 0 0 0 | |
| 56860 1 6 1 0 0 0 | |
| 56861 2 3 1 0 0 0 | |
| 56862 2 19 1 0 0 0 | |
| 56863 3 4 2 0 0 0 | |
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| 56882 14 15 2 0 0 0 | |
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| 56884 15 16 1 0 0 0 | |
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| 56886 16 17 2 0 0 0 | |
| 56887 16 28 1 0 0 0 | |
| 56888 17 29 1 0 0 0 | |
| 56889 18 30 1 0 0 0 | |
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| 56891 19 32 1 0 0 0 | |
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| 56894 20 34 1 0 0 0 | |
| 56895 20 35 1 0 0 0 | |
| 56896 21 36 1 0 0 0 | |
| 56897 21 37 1 0 0 0 | |
| 56898 M END | |
| 56899 > <Name> | |
| 56900 25-27 | |
| 56901 | |
| 56902 > <Family> | |
| 56903 J.1 | |
| 56904 | |
| 56905 > <PC_uM> | |
| 56906 1.940000 | |
| 56907 | |
| 56908 > <TG_uM> | |
| 56909 4.450000 | |
| 56910 | |
| 56911 > <RL_uM> | |
| 56912 0.280000 | |
| 56913 | |
| 56914 > <set> | |
| 56915 0 | |
| 56916 | |
| 56917 $$$$ | |
| 56918 25-28 | |
| 56919 Cerius2 12180216033D 1 1.00000 | |
| 56920 Structure written by MMmdl. | |
| 56921 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 56922 -4.0668 -1.3011 1.5304 N 0 0 0 0 0 0 | |
| 56923 -4.0714 -2.5209 2.0619 C 0 0 0 0 0 0 | |
| 56924 -2.9799 -3.2113 2.3776 N 0 0 0 0 0 0 | |
| 56925 -1.8016 -2.6518 2.1431 C 0 0 0 0 0 0 | |
| 56926 -1.6739 -1.3822 1.5967 C 0 0 0 0 0 0 | |
| 56927 -2.8754 -0.7296 1.3171 C 0 0 0 0 0 0 | |
| 56928 -0.7256 -3.3705 2.4551 N 0 0 0 0 0 0 | |
| 56929 0.5110 -2.8392 2.2293 C 0 0 0 0 0 0 | |
| 56930 0.7814 -1.5805 1.6927 C 0 0 0 0 0 0 | |
| 56931 -0.3699 -0.8598 1.3722 C 0 0 0 0 0 0 | |
| 56932 2.0672 -1.0811 1.4978 N 0 0 0 0 0 0 | |
| 56933 3.7727 1.6065 -0.7120 C 0 0 0 0 0 0 | |
| 56934 3.9344 1.3968 -2.0879 C 0 0 0 0 0 0 | |
| 56935 3.9913 2.4797 -2.9659 C 0 0 0 0 0 0 | |
| 56936 3.8830 3.7822 -2.4805 C 0 0 0 0 0 0 | |
| 56937 3.7184 4.0020 -1.1146 C 0 0 0 0 0 0 | |
| 56938 3.6629 2.9205 -0.2333 C 0 0 0 0 0 0 | |
| 56939 -2.9191 0.5227 0.7307 N 0 0 0 0 0 0 | |
| 56940 -5.2799 -3.0994 2.3004 N 0 0 0 0 0 0 | |
| 56941 2.2672 0.1626 0.7159 C 0 0 0 0 0 0 | |
| 56942 3.7014 0.4321 0.2404 C 0 0 0 0 0 0 | |
| 56943 3.1953 -1.7418 2.1610 C 0 0 0 0 0 0 | |
| 56944 1.3174 -3.5166 2.5062 H 0 0 0 0 0 0 | |
| 56945 -0.2941 0.1389 0.9496 H 0 0 0 0 0 0 | |
| 56946 4.0188 0.3866 -2.4865 H 0 0 0 0 0 0 | |
| 56947 4.1200 2.3079 -4.0333 H 0 0 0 0 0 0 | |
| 56948 3.9306 4.6262 -3.1665 H 0 0 0 0 0 0 | |
| 56949 3.6334 5.0179 -0.7338 H 0 0 0 0 0 0 | |
| 56950 3.5339 3.1113 0.8321 H 0 0 0 0 0 0 | |
| 56951 -2.2329 1.2173 1.0044 H 0 0 0 0 0 0 | |
| 56952 -3.8516 0.8924 0.5707 H 0 0 0 0 0 0 | |
| 56953 -5.3243 -4.0161 2.7214 H 0 0 0 0 0 0 | |
| 56954 -6.1274 -2.5914 2.0942 H 0 0 0 0 0 0 | |
| 56955 1.9215 1.0121 1.3185 H 0 0 0 0 0 0 | |
| 56956 1.6346 0.1176 -0.1812 H 0 0 0 0 0 0 | |
| 56957 4.3567 0.6543 1.0909 H 0 0 0 0 0 0 | |
| 56958 4.1121 -0.4615 -0.2453 H 0 0 0 0 0 0 | |
| 56959 4.0974 -1.1273 2.1902 H 0 0 0 0 0 0 | |
| 56960 3.4456 -2.6741 1.6429 H 0 0 0 0 0 0 | |
| 56961 2.9598 -1.9660 3.2083 H 0 0 0 0 0 0 | |
| 56962 1 2 2 0 0 0 | |
| 56963 1 6 1 0 0 0 | |
| 56964 2 3 1 0 0 0 | |
| 56965 2 19 1 0 0 0 | |
| 56966 3 4 2 0 0 0 | |
| 56967 4 5 1 0 0 0 | |
| 56968 4 7 1 0 0 0 | |
| 56969 5 6 2 0 0 0 | |
| 56970 5 10 1 0 0 0 | |
| 56971 6 18 1 0 0 0 | |
| 56972 7 8 2 0 0 0 | |
| 56973 8 9 1 0 0 0 | |
| 56974 8 23 1 0 0 0 | |
| 56975 9 10 2 0 0 0 | |
| 56976 9 11 1 0 0 0 | |
| 56977 10 24 1 0 0 0 | |
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| 57001 22 38 1 0 0 0 | |
| 57002 22 39 1 0 0 0 | |
| 57003 22 40 1 0 0 0 | |
| 57004 M END | |
| 57005 > <Name> | |
| 57006 25-28 | |
| 57007 | |
| 57008 > <Family> | |
| 57009 J.1 | |
| 57010 | |
| 57011 > <PC_uM> | |
| 57012 1.800000 | |
| 57013 | |
| 57014 > <TG_uM> | |
| 57015 0.920000 | |
| 57016 | |
| 57017 > <RL_uM> | |
| 57018 1.400000 | |
| 57019 | |
| 57020 > <set> | |
| 57021 2 | |
| 57022 | |
| 57023 $$$$ | |
| 57024 26-7 | |
| 57025 Cerius2 12180216033D 1 1.00000 | |
| 57026 Structure written by MMmdl. | |
| 57027 53 56 0 0 0 0 0 0 0 0999 V2000 | |
| 57028 -6.3110 -1.7708 -1.5590 N 0 0 0 0 0 0 | |
| 57029 -6.1659 -3.0427 -1.2213 C 0 0 0 0 0 0 | |
| 57030 -5.0709 -3.5441 -0.6721 N 0 0 0 0 0 0 | |
| 57031 -4.0539 -2.7308 -0.4434 C 0 0 0 0 0 0 | |
| 57032 -4.0591 -1.3656 -0.7526 C 0 0 0 0 0 0 | |
| 57033 -5.2790 -0.9431 -1.3283 C 0 0 0 0 0 0 | |
| 57034 -3.0076 -3.3300 0.1147 N 0 0 0 0 0 0 | |
| 57035 -1.9094 -2.6015 0.4131 C 0 0 0 0 0 0 | |
| 57036 -1.7779 -1.2432 0.1769 C 0 0 0 0 0 0 | |
| 57037 -2.8650 -0.5998 -0.4468 C 0 0 0 0 0 0 | |
| 57038 -0.4862 -0.5691 0.5864 C 0 0 0 0 0 0 | |
| 57039 -5.5306 0.3664 -1.7102 N 0 0 0 0 0 0 | |
| 57040 -7.2073 -3.8877 -1.4508 N 0 0 0 0 0 0 | |
| 57041 -2.7792 0.8693 -0.7812 C 0 0 0 0 0 0 | |
| 57042 0.3826 -0.4138 -0.5657 N 0 0 0 0 0 0 | |
| 57043 1.6853 0.0628 -0.5475 C 0 0 0 0 0 0 | |
| 57044 2.3797 0.0486 -1.7692 C 0 0 0 0 0 0 | |
| 57045 3.7181 0.4563 -1.8790 C 0 0 0 0 0 0 | |
| 57046 4.4014 0.9448 -0.7620 C 0 0 0 0 0 0 | |
| 57047 3.7198 0.9629 0.4693 C 0 0 0 0 0 0 | |
| 57048 2.3866 0.5213 0.5885 C 0 0 0 0 0 0 | |
| 57049 5.7517 1.4197 -0.8173 N 0 0 0 0 0 0 | |
| 57050 6.4566 1.8448 -1.9302 C 0 0 0 0 0 0 | |
| 57051 7.7312 2.2166 -1.5620 C 0 0 0 0 0 0 | |
| 57052 7.8312 2.0315 -0.1716 C 0 0 0 0 0 0 | |
| 57053 6.6131 1.5560 0.2619 C 0 0 0 0 0 0 | |
| 57054 1.7013 0.5556 1.7790 O 0 0 0 0 0 0 | |
| 57055 2.4521 0.7343 2.9781 C 0 0 0 0 0 0 | |
| 57056 4.2900 0.3494 -3.1192 O 0 0 0 0 0 0 | |
| 57057 4.7568 -0.9880 -3.3365 C 0 0 0 0 0 0 | |
| 57058 -1.1010 -3.1710 0.8703 H 0 0 0 0 0 0 | |
| 57059 0.0045 -1.1884 1.3475 H 0 0 0 0 0 0 | |
| 57060 -0.7099 0.3952 1.0567 H 0 0 0 0 0 0 | |
| 57061 -5.5263 1.0418 -0.9501 H 0 0 0 0 0 0 | |
| 57062 -4.9646 0.7014 -2.4857 H 0 0 0 0 0 0 | |
| 57063 -7.1245 -4.8644 -1.2094 H 0 0 0 0 0 0 | |
| 57064 -8.0556 -3.5346 -1.8690 H 0 0 0 0 0 0 | |
| 57065 -3.5040 1.4360 -0.1899 H 0 0 0 0 0 0 | |
| 57066 -2.9474 1.0240 -1.8509 H 0 0 0 0 0 0 | |
| 57067 -1.7993 1.3057 -0.5767 H 0 0 0 0 0 0 | |
| 57068 -0.0275 -0.6358 -1.4712 H 0 0 0 0 0 0 | |
| 57069 1.8731 -0.3075 -2.6657 H 0 0 0 0 0 0 | |
| 57070 4.2159 1.3716 1.3432 H 0 0 0 0 0 0 | |
| 57071 5.9960 1.8880 -2.9068 H 0 0 0 0 0 0 | |
| 57072 8.4989 2.5911 -2.2290 H 0 0 0 0 0 0 | |
| 57073 8.6959 2.2197 0.4544 H 0 0 0 0 0 0 | |
| 57074 6.3158 1.2679 1.2610 H 0 0 0 0 0 0 | |
| 57075 1.7746 0.5673 3.8210 H 0 0 0 0 0 0 | |
| 57076 2.8273 1.7597 3.0523 H 0 0 0 0 0 0 | |
| 57077 3.2640 0.0034 3.0533 H 0 0 0 0 0 0 | |
| 57078 5.3053 -0.9995 -4.2831 H 0 0 0 0 0 0 | |
| 57079 3.9179 -1.6868 -3.4216 H 0 0 0 0 0 0 | |
| 57080 5.4414 -1.3071 -2.5427 H 0 0 0 0 0 0 | |
| 57081 1 2 2 0 0 0 | |
| 57082 1 6 1 0 0 0 | |
| 57083 2 3 1 0 0 0 | |
| 57084 2 13 1 0 0 0 | |
| 57085 3 4 2 0 0 0 | |
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| 57090 6 12 1 0 0 0 | |
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| 57093 8 31 1 0 0 0 | |
| 57094 9 10 2 0 0 0 | |
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| 57096 10 14 1 0 0 0 | |
| 57097 11 15 1 0 0 0 | |
| 57098 11 32 1 0 0 0 | |
| 57099 11 33 1 0 0 0 | |
| 57100 12 34 1 0 0 0 | |
| 57101 12 35 1 0 0 0 | |
| 57102 13 36 1 0 0 0 | |
| 57103 13 37 1 0 0 0 | |
| 57104 14 38 1 0 0 0 | |
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| 57106 14 40 1 0 0 0 | |
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| 57110 16 21 1 0 0 0 | |
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| 57112 17 42 1 0 0 0 | |
| 57113 18 19 2 0 0 0 | |
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| 57117 20 21 2 0 0 0 | |
| 57118 20 43 1 0 0 0 | |
| 57119 21 27 1 0 0 0 | |
| 57120 22 23 1 0 0 0 | |
| 57121 22 26 1 0 0 0 | |
| 57122 23 24 2 0 0 0 | |
| 57123 23 44 1 0 0 0 | |
| 57124 24 25 1 0 0 0 | |
| 57125 24 45 1 0 0 0 | |
| 57126 25 26 2 0 0 0 | |
| 57127 25 46 1 0 0 0 | |
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| 57131 28 49 1 0 0 0 | |
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| 57133 29 30 1 0 0 0 | |
| 57134 30 51 1 0 0 0 | |
| 57135 30 52 1 0 0 0 | |
| 57136 30 53 1 0 0 0 | |
| 57137 M END | |
| 57138 > <Name> | |
| 57139 26-7 | |
| 57140 | |
| 57141 > <Family> | |
| 57142 J.1 | |
| 57143 | |
| 57144 > <PC_uM> | |
| 57145 0.350000 | |
| 57146 | |
| 57147 > <TG_uM> | |
| 57148 0.033000 | |
| 57149 | |
| 57150 > <RL_uM> | |
| 57151 0.230000 | |
| 57152 | |
| 57153 > <set> | |
| 57154 1 | |
| 57155 | |
| 57156 $$$$ | |
| 57157 26-8 | |
| 57158 Cerius2 12180216033D 1 1.00000 | |
| 57159 Structure written by MMmdl. | |
| 57160 53 56 0 0 0 0 0 0 0 0999 V2000 | |
| 57161 -5.1474 -1.6237 0.2122 N 0 0 0 0 0 0 | |
| 57162 -5.1603 -2.5501 1.1582 C 0 0 0 0 0 0 | |
| 57163 -4.1837 -2.7308 2.0333 N 0 0 0 0 0 0 | |
| 57164 -3.1259 -1.9406 1.9661 C 0 0 0 0 0 0 | |
| 57165 -2.9718 -0.9195 1.0204 C 0 0 0 0 0 0 | |
| 57166 -4.0738 -0.8207 0.1415 C 0 0 0 0 0 0 | |
| 57167 -2.2052 -2.2006 2.8885 N 0 0 0 0 0 0 | |
| 57168 -1.0793 -1.4548 2.9284 C 0 0 0 0 0 0 | |
| 57169 -0.7976 -0.4095 2.0650 C 0 0 0 0 0 0 | |
| 57170 -1.7551 -0.1319 1.0699 C 0 0 0 0 0 0 | |
| 57171 0.5087 0.3300 2.2396 C 0 0 0 0 0 0 | |
| 57172 -4.1574 0.1156 -0.8789 N 0 0 0 0 0 0 | |
| 57173 -6.2471 -3.3653 1.2372 N 0 0 0 0 0 0 | |
| 57174 -1.5077 0.9753 0.0741 C 0 0 0 0 0 0 | |
| 57175 1.4581 -0.0948 1.2241 N 0 0 0 0 0 0 | |
| 57176 2.7295 0.4314 1.0425 C 0 0 0 0 0 0 | |
| 57177 3.2269 1.4135 1.9306 C 0 0 0 0 0 0 | |
| 57178 4.5342 1.9069 1.8495 C 0 0 0 0 0 0 | |
| 57179 5.3765 1.3983 0.8612 C 0 0 0 0 0 0 | |
| 57180 4.9065 0.4815 -0.0766 C 0 0 0 0 0 0 | |
| 57181 3.5790 0.0159 -0.0152 C 0 0 0 0 0 0 | |
| 57182 3.1424 -0.8439 -1.0740 N 0 0 0 0 0 0 | |
| 57183 3.9429 -1.7050 -1.8087 C 0 0 0 0 0 0 | |
| 57184 3.1783 -2.3472 -2.7587 C 0 0 0 0 0 0 | |
| 57185 1.8650 -1.8531 -2.6380 C 0 0 0 0 0 0 | |
| 57186 1.8721 -0.9276 -1.6176 C 0 0 0 0 0 0 | |
| 57187 6.6609 1.8652 0.7279 O 0 0 0 0 0 0 | |
| 57188 7.5562 1.0356 1.4774 C 0 0 0 0 0 0 | |
| 57189 5.0788 2.8505 2.6806 O 0 0 0 0 0 0 | |
| 57190 4.2058 3.4764 3.6185 C 0 0 0 0 0 0 | |
| 57191 -0.3778 -1.7384 3.7123 H 0 0 0 0 0 0 | |
| 57192 0.9192 0.1290 3.2374 H 0 0 0 0 0 0 | |
| 57193 0.3217 1.4095 2.1932 H 0 0 0 0 0 0 | |
| 57194 -3.4712 0.0019 -1.6209 H 0 0 0 0 0 0 | |
| 57195 -4.1888 1.0838 -0.5697 H 0 0 0 0 0 0 | |
| 57196 -6.2888 -4.0819 1.9467 H 0 0 0 0 0 0 | |
| 57197 -7.0098 -3.2459 0.5867 H 0 0 0 0 0 0 | |
| 57198 -0.5440 1.4723 0.2025 H 0 0 0 0 0 0 | |
| 57199 -2.2680 1.7546 0.1778 H 0 0 0 0 0 0 | |
| 57200 -1.5024 0.5745 -0.9434 H 0 0 0 0 0 0 | |
| 57201 1.2567 -0.9915 0.7869 H 0 0 0 0 0 0 | |
| 57202 2.5796 1.7725 2.7243 H 0 0 0 0 0 0 | |
| 57203 5.5776 0.1876 -0.8804 H 0 0 0 0 0 0 | |
| 57204 4.9923 -1.8278 -1.5739 H 0 0 0 0 0 0 | |
| 57205 3.5365 -3.0873 -3.4649 H 0 0 0 0 0 0 | |
| 57206 1.0061 -2.1223 -3.2421 H 0 0 0 0 0 0 | |
| 57207 1.0745 -0.2876 -1.2659 H 0 0 0 0 0 0 | |
| 57208 8.5633 1.4485 1.3673 H 0 0 0 0 0 0 | |
| 57209 7.5632 0.0117 1.0879 H 0 0 0 0 0 0 | |
| 57210 7.3022 1.0375 2.5431 H 0 0 0 0 0 0 | |
| 57211 4.7807 4.2437 4.1460 H 0 0 0 0 0 0 | |
| 57212 3.8495 2.7565 4.3623 H 0 0 0 0 0 0 | |
| 57213 3.3714 3.9736 3.1121 H 0 0 0 0 0 0 | |
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| 57269 30 53 1 0 0 0 | |
| 57270 M END | |
| 57271 > <Name> | |
| 57272 26-8 | |
| 57273 | |
| 57274 > <Family> | |
| 57275 J.1 | |
| 57276 | |
| 57277 > <PC_uM> | |
| 57278 1.800000 | |
| 57279 | |
| 57280 > <TG_uM> | |
| 57281 0.600000 | |
| 57282 | |
| 57283 > <RL_uM> | |
| 57284 3.500000 | |
| 57285 | |
| 57286 > <set> | |
| 57287 1 | |
| 57288 | |
| 57289 $$$$ | |
| 57290 26-9 | |
| 57291 Cerius2 12180216033D 1 1.00000 | |
| 57292 Structure written by MMmdl. | |
| 57293 57 60 0 0 0 0 0 0 0 0999 V2000 | |
| 57294 -6.6299 -1.4813 0.2076 N 0 0 0 0 0 0 | |
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| 57314 2.3749 -0.1192 1.1638 C 0 0 0 0 0 0 | |
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| 57344 5.3896 -0.2552 -2.7021 H 0 0 0 0 0 0 | |
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| 57411 M END | |
| 57412 > <Name> | |
| 57413 26-9 | |
| 57414 | |
| 57415 > <Family> | |
| 57416 J.1 | |
| 57417 | |
| 57418 > <PC_uM> | |
| 57419 0.620000 | |
| 57420 | |
| 57421 > <TG_uM> | |
| 57422 0.075000 | |
| 57423 | |
| 57424 > <RL_uM> | |
| 57425 0.170000 | |
| 57426 | |
| 57427 > <set> | |
| 57428 2 | |
| 57429 | |
| 57430 $$$$ | |
| 57431 26-10 | |
| 57432 Cerius2 12180216033D 1 1.00000 | |
| 57433 Structure written by MMmdl. | |
| 57434 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 57435 -4.7256 -3.5739 0.7455 N 0 0 0 0 0 0 | |
| 57436 -4.7744 -4.3988 -0.2893 C 0 0 0 0 0 0 | |
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| 57449 1.8448 -1.9548 -0.2522 N 0 0 0 0 0 0 | |
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| 57540 M END | |
| 57541 > <Name> | |
| 57542 26-10 | |
| 57543 | |
| 57544 > <Family> | |
| 57545 J.1 | |
| 57546 | |
| 57547 > <PC_uM> | |
| 57548 0.640000 | |
| 57549 | |
| 57550 > <TG_uM> | |
| 57551 0.068000 | |
| 57552 | |
| 57553 > <RL_uM> | |
| 57554 0.440000 | |
| 57555 | |
| 57556 > <set> | |
| 57557 0 | |
| 57558 | |
| 57559 $$$$ | |
| 57560 27-5 | |
| 57561 Cerius2 12180216033D 1 1.00000 | |
| 57562 Structure written by MMmdl. | |
| 57563 37 39 0 0 0 0 0 0 0 0999 V2000 | |
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| 57640 M END | |
| 57641 > <Name> | |
| 57642 27-5 | |
| 57643 | |
| 57644 > <Family> | |
| 57645 J.1 | |
| 57646 | |
| 57647 > <PC_uM> | |
| 57648 0.080000 | |
| 57649 | |
| 57650 > <TG_uM> | |
| 57651 0.017000 | |
| 57652 | |
| 57653 > <RL_uM> | |
| 57654 0.170000 | |
| 57655 | |
| 57656 > <set> | |
| 57657 0 | |
| 57658 | |
| 57659 $$$$ | |
| 57660 27-6 | |
| 57661 Cerius2 12180216033D 1 1.00000 | |
| 57662 Structure written by MMmdl. | |
| 57663 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 57664 -4.7076 -1.4119 0.8247 N 0 0 0 0 0 0 | |
| 57665 -4.7152 -2.5340 0.1214 C 0 0 0 0 0 0 | |
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| 57674 1.5841 -1.1422 0.2735 C 0 0 0 0 0 0 | |
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| 57748 M END | |
| 57749 > <Name> | |
| 57750 27-6 | |
| 57751 | |
| 57752 > <Family> | |
| 57753 J.1 | |
| 57754 | |
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| 57761 > <RL_uM> | |
| 57762 0.169000 | |
| 57763 | |
| 57764 > <set> | |
| 57765 0 | |
| 57766 | |
| 57767 $$$$ | |
| 57768 27-7 | |
| 57769 Cerius2 12180216033D 1 1.00000 | |
| 57770 Structure written by MMmdl. | |
| 57771 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 57772 -5.0390 -1.5123 -0.8481 N 0 0 0 0 0 0 | |
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| 57856 M END | |
| 57857 > <Name> | |
| 57858 27-7 | |
| 57859 | |
| 57860 > <Family> | |
| 57861 J.1 | |
| 57862 | |
| 57863 > <PC_uM> | |
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| 57870 0.080100 | |
| 57871 | |
| 57872 > <set> | |
| 57873 0 | |
| 57874 | |
| 57875 $$$$ | |
| 57876 27-8 | |
| 57877 Cerius2 12180216033D 1 1.00000 | |
| 57878 Structure written by MMmdl. | |
| 57879 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 57880 -5.4860 -1.6677 -0.0861 N 0 0 0 0 0 0 | |
| 57881 -5.0927 -2.9230 0.0650 C 0 0 0 0 0 0 | |
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| 57964 M END | |
| 57965 > <Name> | |
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| 57967 | |
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| 57970 | |
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| 57978 0.055600 | |
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| 57981 0 | |
| 57982 | |
| 57983 $$$$ | |
| 57984 27-9 | |
| 57985 Cerius2 12180216033D 1 1.00000 | |
| 57986 Structure written by MMmdl. | |
| 57987 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 57988 -4.6540 -1.5973 0.5959 N 0 0 0 0 0 0 | |
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| 58064 M END | |
| 58065 > <Name> | |
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| 58081 0 | |
| 58082 | |
| 58083 $$$$ | |
| 58084 27-10 | |
| 58085 Cerius2 12180216033D 1 1.00000 | |
| 58086 Structure written by MMmdl. | |
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| 58157 19 31 1 0 0 0 | |
| 58158 19 32 1 0 0 0 | |
| 58159 20 33 1 0 0 0 | |
| 58160 20 34 1 0 0 0 | |
| 58161 21 35 1 0 0 0 | |
| 58162 21 36 1 0 0 0 | |
| 58163 21 37 1 0 0 0 | |
| 58164 M END | |
| 58165 > <Name> | |
| 58166 27-10 | |
| 58167 | |
| 58168 > <Family> | |
| 58169 J.1 | |
| 58170 | |
| 58171 > <PC_uM> | |
| 58172 0.023000 | |
| 58173 | |
| 58174 > <TG_uM> | |
| 58175 0.011000 | |
| 58176 | |
| 58177 > <RL_uM> | |
| 58178 0.037000 | |
| 58179 | |
| 58180 > <set> | |
| 58181 0 | |
| 58182 | |
| 58183 $$$$ | |
| 58184 27-11 | |
| 58185 Cerius2 12180216033D 1 1.00000 | |
| 58186 Structure written by MMmdl. | |
| 58187 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 58188 -5.2481 -0.5431 -0.1366 N 0 0 0 0 0 0 | |
| 58189 -4.9478 -1.8317 -0.0875 C 0 0 0 0 0 0 | |
| 58190 -3.7219 -2.3016 0.0802 N 0 0 0 0 0 0 | |
| 58191 -2.7314 -1.4366 0.2183 C 0 0 0 0 0 0 | |
| 58192 -2.8981 -0.0471 0.2108 C 0 0 0 0 0 0 | |
| 58193 -4.2427 0.3361 -0.0016 C 0 0 0 0 0 0 | |
| 58194 -1.5424 -2.0077 0.3700 N 0 0 0 0 0 0 | |
| 58195 -0.4443 -1.2279 0.4836 C 0 0 0 0 0 0 | |
| 58196 -0.4505 0.1589 0.4694 C 0 0 0 0 0 0 | |
| 58197 -1.7161 0.7759 0.4012 C 0 0 0 0 0 0 | |
| 58198 0.8698 0.8913 0.6001 C 0 0 0 0 0 0 | |
| 58199 1.8781 0.3171 -0.2828 N 0 0 0 0 0 0 | |
| 58200 3.2206 0.6429 -0.2420 C 0 0 0 0 0 0 | |
| 58201 4.0862 0.0481 -1.1724 C 0 0 0 0 0 0 | |
| 58202 5.4621 0.3043 -1.1607 C 0 0 0 0 0 0 | |
| 58203 5.9951 1.1572 -0.2015 C 0 0 0 0 0 0 | |
| 58204 5.1625 1.7476 0.7428 C 0 0 0 0 0 0 | |
| 58205 3.7862 1.4844 0.7235 C 0 0 0 0 0 0 | |
| 58206 -4.6582 1.6568 -0.0842 N 0 0 0 0 0 0 | |
| 58207 -5.9621 -2.7285 -0.2220 N 0 0 0 0 0 0 | |
| 58208 -1.8341 2.2764 0.5147 C 0 0 0 0 0 0 | |
| 58209 7.6854 1.4767 -0.1782 Cl 0 0 0 0 0 0 | |
| 58210 0.4899 -1.7800 0.5888 H 0 0 0 0 0 0 | |
| 58211 1.1780 0.8237 1.6502 H 0 0 0 0 0 0 | |
| 58212 0.7768 1.9454 0.3312 H 0 0 0 0 0 0 | |
| 58213 1.5343 -0.1291 -1.1329 H 0 0 0 0 0 0 | |
| 58214 3.6917 -0.6313 -1.9273 H 0 0 0 0 0 0 | |
| 58215 6.1019 -0.1703 -1.9006 H 0 0 0 0 0 0 | |
| 58216 5.5690 2.4121 1.5017 H 0 0 0 0 0 0 | |
| 58217 3.1713 1.9634 1.4821 H 0 0 0 0 0 0 | |
| 58218 -4.6441 2.1666 0.7956 H 0 0 0 0 0 0 | |
| 58219 -4.2163 2.2016 -0.8206 H 0 0 0 0 0 0 | |
| 58220 -5.7662 -3.7183 -0.1913 H 0 0 0 0 0 0 | |
| 58221 -6.9070 -2.3985 -0.3545 H 0 0 0 0 0 0 | |
| 58222 -2.6432 2.5502 1.1962 H 0 0 0 0 0 0 | |
| 58223 -1.9956 2.7220 -0.4709 H 0 0 0 0 0 0 | |
| 58224 -0.9534 2.7422 0.9616 H 0 0 0 0 0 0 | |
| 58225 1 2 2 0 0 0 | |
| 58226 1 6 1 0 0 0 | |
| 58227 2 3 1 0 0 0 | |
| 58228 2 20 1 0 0 0 | |
| 58229 3 4 2 0 0 0 | |
| 58230 4 5 1 0 0 0 | |
| 58231 4 7 1 0 0 0 | |
| 58232 5 6 2 0 0 0 | |
| 58233 5 10 1 0 0 0 | |
| 58234 6 19 1 0 0 0 | |
| 58235 7 8 2 0 0 0 | |
| 58236 8 9 1 0 0 0 | |
| 58237 8 23 1 0 0 0 | |
| 58238 9 10 2 0 0 0 | |
| 58239 9 11 1 0 0 0 | |
| 58240 10 21 1 0 0 0 | |
| 58241 11 12 1 0 0 0 | |
| 58242 11 24 1 0 0 0 | |
| 58243 11 25 1 0 0 0 | |
| 58244 12 13 1 0 0 0 | |
| 58245 12 26 1 0 0 0 | |
| 58246 13 14 2 0 0 0 | |
| 58247 13 18 1 0 0 0 | |
| 58248 14 15 1 0 0 0 | |
| 58249 14 27 1 0 0 0 | |
| 58250 15 16 2 0 0 0 | |
| 58251 15 28 1 0 0 0 | |
| 58252 16 17 1 0 0 0 | |
| 58253 16 22 1 0 0 0 | |
| 58254 17 18 2 0 0 0 | |
| 58255 17 29 1 0 0 0 | |
| 58256 18 30 1 0 0 0 | |
| 58257 19 31 1 0 0 0 | |
| 58258 19 32 1 0 0 0 | |
| 58259 20 33 1 0 0 0 | |
| 58260 20 34 1 0 0 0 | |
| 58261 21 35 1 0 0 0 | |
| 58262 21 36 1 0 0 0 | |
| 58263 21 37 1 0 0 0 | |
| 58264 M END | |
| 58265 > <Name> | |
| 58266 27-11 | |
| 58267 | |
| 58268 > <Family> | |
| 58269 J.1 | |
| 58270 | |
| 58271 > <PC_uM> | |
| 58272 0.055400 | |
| 58273 | |
| 58274 > <TG_uM> | |
| 58275 0.019000 | |
| 58276 | |
| 58277 > <RL_uM> | |
| 58278 0.051000 | |
| 58279 | |
| 58280 > <set> | |
| 58281 0 | |
| 58282 | |
| 58283 $$$$ | |
| 58284 27-12 | |
| 58285 Cerius2 12180216033D 1 1.00000 | |
| 58286 Structure written by MMmdl. | |
| 58287 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 58288 -5.3146 -0.5917 -0.1380 N 0 0 0 0 0 0 | |
| 58289 -5.0128 -1.8800 -0.0885 C 0 0 0 0 0 0 | |
| 58290 -3.7865 -2.3483 0.0793 N 0 0 0 0 0 0 | |
| 58291 -2.7972 -1.4821 0.2181 C 0 0 0 0 0 0 | |
| 58292 -2.9657 -0.0927 0.2112 C 0 0 0 0 0 0 | |
| 58293 -4.3102 0.2887 -0.0030 C 0 0 0 0 0 0 | |
| 58294 -1.6075 -2.0516 0.3699 N 0 0 0 0 0 0 | |
| 58295 -0.5105 -1.2703 0.4834 C 0 0 0 0 0 0 | |
| 58296 -0.5189 0.1164 0.4705 C 0 0 0 0 0 0 | |
| 58297 -1.7852 0.7317 0.4038 C 0 0 0 0 0 0 | |
| 58298 0.8004 0.8508 0.6009 C 0 0 0 0 0 0 | |
| 58299 1.8084 0.2784 -0.2835 N 0 0 0 0 0 0 | |
| 58300 3.1509 0.6043 -0.2431 C 0 0 0 0 0 0 | |
| 58301 4.0168 0.0084 -1.1724 C 0 0 0 0 0 0 | |
| 58302 5.3925 0.2649 -1.1618 C 0 0 0 0 0 0 | |
| 58303 5.9244 1.1200 -0.2038 C 0 0 0 0 0 0 | |
| 58304 5.0921 1.7117 0.7403 C 0 0 0 0 0 0 | |
| 58305 3.7163 1.4473 0.7211 C 0 0 0 0 0 0 | |
| 58306 -4.7271 1.6088 -0.0885 N 0 0 0 0 0 0 | |
| 58307 -6.0262 -2.7779 -0.2230 N 0 0 0 0 0 0 | |
| 58308 -1.9046 2.2318 0.5215 C 0 0 0 0 0 0 | |
| 58309 7.7806 1.4729 -0.1797 Br 0 0 0 0 0 0 | |
| 58310 0.4244 -1.8209 0.5874 H 0 0 0 0 0 0 | |
| 58311 1.1097 0.7828 1.6506 H 0 0 0 0 0 0 | |
| 58312 0.7048 1.9052 0.3330 H 0 0 0 0 0 0 | |
| 58313 1.4642 -0.1669 -1.1338 H 0 0 0 0 0 0 | |
| 58314 3.6223 -0.6725 -1.9260 H 0 0 0 0 0 0 | |
| 58315 6.0299 -0.2118 -1.9028 H 0 0 0 0 0 0 | |
| 58316 5.4951 2.3782 1.4997 H 0 0 0 0 0 0 | |
| 58317 3.1008 1.9267 1.4790 H 0 0 0 0 0 0 | |
| 58318 -4.7158 2.1199 0.7905 H 0 0 0 0 0 0 | |
| 58319 -4.2842 2.1532 -0.8248 H 0 0 0 0 0 0 | |
| 58320 -5.8291 -3.7674 -0.1935 H 0 0 0 0 0 0 | |
| 58321 -6.9711 -2.4484 -0.3558 H 0 0 0 0 0 0 | |
| 58322 -2.7192 2.5037 1.1972 H 0 0 0 0 0 0 | |
| 58323 -2.0578 2.6811 -0.4637 H 0 0 0 0 0 0 | |
| 58324 -1.0275 2.6952 0.9784 H 0 0 0 0 0 0 | |
| 58325 1 2 2 0 0 0 | |
| 58326 1 6 1 0 0 0 | |
| 58327 2 3 1 0 0 0 | |
| 58328 2 20 1 0 0 0 | |
| 58329 3 4 2 0 0 0 | |
| 58330 4 5 1 0 0 0 | |
| 58331 4 7 1 0 0 0 | |
| 58332 5 6 2 0 0 0 | |
| 58333 5 10 1 0 0 0 | |
| 58334 6 19 1 0 0 0 | |
| 58335 7 8 2 0 0 0 | |
| 58336 8 9 1 0 0 0 | |
| 58337 8 23 1 0 0 0 | |
| 58338 9 10 2 0 0 0 | |
| 58339 9 11 1 0 0 0 | |
| 58340 10 21 1 0 0 0 | |
| 58341 11 12 1 0 0 0 | |
| 58342 11 24 1 0 0 0 | |
| 58343 11 25 1 0 0 0 | |
| 58344 12 13 1 0 0 0 | |
| 58345 12 26 1 0 0 0 | |
| 58346 13 14 2 0 0 0 | |
| 58347 13 18 1 0 0 0 | |
| 58348 14 15 1 0 0 0 | |
| 58349 14 27 1 0 0 0 | |
| 58350 15 16 2 0 0 0 | |
| 58351 15 28 1 0 0 0 | |
| 58352 16 17 1 0 0 0 | |
| 58353 16 22 1 0 0 0 | |
| 58354 17 18 2 0 0 0 | |
| 58355 17 29 1 0 0 0 | |
| 58356 18 30 1 0 0 0 | |
| 58357 19 31 1 0 0 0 | |
| 58358 19 32 1 0 0 0 | |
| 58359 20 33 1 0 0 0 | |
| 58360 20 34 1 0 0 0 | |
| 58361 21 35 1 0 0 0 | |
| 58362 21 36 1 0 0 0 | |
| 58363 21 37 1 0 0 0 | |
| 58364 M END | |
| 58365 > <Name> | |
| 58366 27-12 | |
| 58367 | |
| 58368 > <Family> | |
| 58369 J.1 | |
| 58370 | |
| 58371 > <PC_uM> | |
| 58372 0.080800 | |
| 58373 | |
| 58374 > <TG_uM> | |
| 58375 0.009500 | |
| 58376 | |
| 58377 > <RL_uM> | |
| 58378 0.034900 | |
| 58379 | |
| 58380 > <set> | |
| 58381 0 | |
| 58382 | |
| 58383 $$$$ | |
| 58384 27-13 | |
| 58385 Cerius2 12180216033D 1 1.00000 | |
| 58386 Structure written by MMmdl. | |
| 58387 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 58388 -4.2423 -0.3611 -1.4755 N 0 0 0 0 0 0 | |
| 58389 -4.5894 -1.6189 -1.2524 C 0 0 0 0 0 0 | |
| 58390 -3.8230 -2.5002 -0.6305 N 0 0 0 0 0 0 | |
| 58391 -2.6379 -2.1064 -0.1967 C 0 0 0 0 0 0 | |
| 58392 -2.1412 -0.8069 -0.3460 C 0 0 0 0 0 0 | |
| 58393 -3.0374 0.0392 -1.0393 C 0 0 0 0 0 0 | |
| 58394 -1.9455 -3.0672 0.4034 N 0 0 0 0 0 0 | |
| 58395 -0.7047 -2.7980 0.8639 C 0 0 0 0 0 0 | |
| 58396 -0.0785 -1.5633 0.7828 C 0 0 0 0 0 0 | |
| 58397 -0.8246 -0.5203 0.1978 C 0 0 0 0 0 0 | |
| 58398 1.3459 -1.4564 1.2966 C 0 0 0 0 0 0 | |
| 58399 2.3295 -1.6481 0.2147 N 0 0 0 0 0 0 | |
| 58400 2.9101 -0.5749 -0.4487 C 0 0 0 0 0 0 | |
| 58401 3.1082 -0.5881 -1.8391 C 0 0 0 0 0 0 | |
| 58402 3.6953 0.4896 -2.5080 C 0 0 0 0 0 0 | |
| 58403 4.1050 1.6101 -1.7938 C 0 0 0 0 0 0 | |
| 58404 3.9368 1.6563 -0.4118 C 0 0 0 0 0 0 | |
| 58405 3.3521 0.5665 0.2471 C 0 0 0 0 0 0 | |
| 58406 -2.7669 1.3685 -1.3292 N 0 0 0 0 0 0 | |
| 58407 -5.8093 -2.0321 -1.6910 N 0 0 0 0 0 0 | |
| 58408 -0.2574 0.8753 0.1285 C 0 0 0 0 0 0 | |
| 58409 4.3885 2.8048 0.1800 O 0 0 0 0 0 0 | |
| 58410 4.1661 2.9384 1.5828 C 0 0 0 0 0 0 | |
| 58411 2.4733 -2.9981 -0.3346 C 0 0 0 0 0 0 | |
| 58412 -0.2015 -3.6523 1.3163 H 0 0 0 0 0 0 | |
| 58413 1.5130 -2.2327 2.0562 H 0 0 0 0 0 0 | |
| 58414 1.4836 -0.5257 1.8535 H 0 0 0 0 0 0 | |
| 58415 2.7863 -1.4370 -2.4398 H 0 0 0 0 0 0 | |
| 58416 3.8276 0.4522 -3.5877 H 0 0 0 0 0 0 | |
| 58417 4.5599 2.4467 -2.3206 H 0 0 0 0 0 0 | |
| 58418 3.2592 0.5807 1.3285 H 0 0 0 0 0 0 | |
| 58419 -1.9471 1.5234 -1.9108 H 0 0 0 0 0 0 | |
| 58420 -2.7549 1.9882 -0.5230 H 0 0 0 0 0 0 | |
| 58421 -6.1034 -2.9846 -1.5335 H 0 0 0 0 0 0 | |
| 58422 -6.4178 -1.3797 -2.1631 H 0 0 0 0 0 0 | |
| 58423 0.6254 1.0115 0.7523 H 0 0 0 0 0 0 | |
| 58424 -0.9760 1.6003 0.5205 H 0 0 0 0 0 0 | |
| 58425 0.0189 1.1253 -0.8998 H 0 0 0 0 0 0 | |
| 58426 4.5357 3.9225 1.8857 H 0 0 0 0 0 0 | |
| 58427 4.7287 2.1836 2.1417 H 0 0 0 0 0 0 | |
| 58428 3.0977 2.8954 1.8192 H 0 0 0 0 0 0 | |
| 58429 3.4937 -3.1735 -0.6941 H 0 0 0 0 0 0 | |
| 58430 1.7697 -3.1630 -1.1577 H 0 0 0 0 0 0 | |
| 58431 2.2783 -3.7539 0.4345 H 0 0 0 0 0 0 | |
| 58432 1 2 2 0 0 0 | |
| 58433 1 6 1 0 0 0 | |
| 58434 2 3 1 0 0 0 | |
| 58435 2 20 1 0 0 0 | |
| 58436 3 4 2 0 0 0 | |
| 58437 4 5 1 0 0 0 | |
| 58438 4 7 1 0 0 0 | |
| 58439 5 6 2 0 0 0 | |
| 58440 5 10 1 0 0 0 | |
| 58441 6 19 1 0 0 0 | |
| 58442 7 8 2 0 0 0 | |
| 58443 8 9 1 0 0 0 | |
| 58444 8 25 1 0 0 0 | |
| 58445 9 10 2 0 0 0 | |
| 58446 9 11 1 0 0 0 | |
| 58447 10 21 1 0 0 0 | |
| 58448 11 12 1 0 0 0 | |
| 58449 11 26 1 0 0 0 | |
| 58450 11 27 1 0 0 0 | |
| 58451 12 13 1 0 0 0 | |
| 58452 12 24 1 0 0 0 | |
| 58453 13 14 2 0 0 0 | |
| 58454 13 18 1 0 0 0 | |
| 58455 14 15 1 0 0 0 | |
| 58456 14 28 1 0 0 0 | |
| 58457 15 16 2 0 0 0 | |
| 58458 15 29 1 0 0 0 | |
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| 58460 16 30 1 0 0 0 | |
| 58461 17 18 2 0 0 0 | |
| 58462 17 22 1 0 0 0 | |
| 58463 18 31 1 0 0 0 | |
| 58464 19 32 1 0 0 0 | |
| 58465 19 33 1 0 0 0 | |
| 58466 20 34 1 0 0 0 | |
| 58467 20 35 1 0 0 0 | |
| 58468 21 36 1 0 0 0 | |
| 58469 21 37 1 0 0 0 | |
| 58470 21 38 1 0 0 0 | |
| 58471 22 23 1 0 0 0 | |
| 58472 23 39 1 0 0 0 | |
| 58473 23 40 1 0 0 0 | |
| 58474 23 41 1 0 0 0 | |
| 58475 24 42 1 0 0 0 | |
| 58476 24 43 1 0 0 0 | |
| 58477 24 44 1 0 0 0 | |
| 58478 M END | |
| 58479 > <Name> | |
| 58480 27-13 | |
| 58481 | |
| 58482 > <Family> | |
| 58483 J.1 | |
| 58484 | |
| 58485 > <PC_uM> | |
| 58486 0.030000 | |
| 58487 | |
| 58488 > <TG_uM> | |
| 58489 0.006300 | |
| 58490 | |
| 58491 > <RL_uM> | |
| 58492 0.018000 | |
| 58493 | |
| 58494 > <set> | |
| 58495 0 | |
| 58496 | |
| 58497 $$$$ | |
| 58498 27-14 | |
| 58499 Cerius2 12180216033D 1 1.00000 | |
| 58500 Structure written by MMmdl. | |
| 58501 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 58502 -5.6090 -1.3202 -0.2069 N 0 0 0 0 0 0 | |
| 58503 -5.2020 -2.0597 -1.2269 C 0 0 0 0 0 0 | |
| 58504 -3.9458 -2.1277 -1.6400 N 0 0 0 0 0 0 | |
| 58505 -3.0379 -1.4032 -1.0087 C 0 0 0 0 0 0 | |
| 58506 -3.3242 -0.5534 0.0662 C 0 0 0 0 0 0 | |
| 58507 -4.6873 -0.5880 0.4381 C 0 0 0 0 0 0 | |
| 58508 -1.8095 -1.5483 -1.4913 N 0 0 0 0 0 0 | |
| 58509 -0.7860 -0.8881 -0.9051 C 0 0 0 0 0 0 | |
| 58510 -0.9141 -0.0325 0.1785 C 0 0 0 0 0 0 | |
| 58511 -2.2258 0.2048 0.6370 C 0 0 0 0 0 0 | |
| 58512 0.3321 0.6331 0.7387 C 0 0 0 0 0 0 | |
| 58513 1.4637 -0.3073 0.8501 N 0 0 0 0 0 0 | |
| 58514 2.7274 -0.0321 0.3466 C 0 0 0 0 0 0 | |
| 58515 3.6556 -1.0575 0.1034 C 0 0 0 0 0 0 | |
| 58516 4.9366 -0.7979 -0.4049 C 0 0 0 0 0 0 | |
| 58517 5.3409 0.5045 -0.6812 C 0 0 0 0 0 0 | |
| 58518 4.4456 1.5409 -0.4473 C 0 0 0 0 0 0 | |
| 58519 3.1610 1.2707 0.0569 C 0 0 0 0 0 0 | |
| 58520 -5.2105 0.1376 1.4984 N 0 0 0 0 0 0 | |
| 58521 -6.1310 -2.8015 -1.8868 N 0 0 0 0 0 0 | |
| 58522 -2.4741 1.2313 1.7147 C 0 0 0 0 0 0 | |
| 58523 6.6126 0.6284 -1.1638 O 0 0 0 0 0 0 | |
| 58524 7.0799 1.9548 -1.4046 C 0 0 0 0 0 0 | |
| 58525 1.2904 -1.4579 1.7453 C 0 0 0 0 0 0 | |
| 58526 0.1886 -1.0807 -1.3534 H 0 0 0 0 0 0 | |
| 58527 0.1628 1.0331 1.7421 H 0 0 0 0 0 0 | |
| 58528 0.5422 1.4787 0.0765 H 0 0 0 0 0 0 | |
| 58529 3.3973 -2.0987 0.2888 H 0 0 0 0 0 0 | |
| 58530 5.6167 -1.6305 -0.5810 H 0 0 0 0 0 0 | |
| 58531 4.7047 2.5794 -0.6359 H 0 0 0 0 0 0 | |
| 58532 2.5237 2.1318 0.2492 H 0 0 0 0 0 0 | |
| 58533 -4.7885 -0.0516 2.4039 H 0 0 0 0 0 0 | |
| 58534 -5.2801 1.1389 1.3379 H 0 0 0 0 0 0 | |
| 58535 -5.8503 -3.3815 -2.6633 H 0 0 0 0 0 0 | |
| 58536 -7.0941 -2.7792 -1.5855 H 0 0 0 0 0 0 | |
| 58537 -2.6275 0.7412 2.6795 H 0 0 0 0 0 0 | |
| 58538 -3.3314 1.8599 1.4637 H 0 0 0 0 0 0 | |
| 58539 -1.6524 1.9438 1.8159 H 0 0 0 0 0 0 | |
| 58540 8.1061 1.8837 -1.7778 H 0 0 0 0 0 0 | |
| 58541 7.1013 2.5393 -0.4790 H 0 0 0 0 0 0 | |
| 58542 6.4797 2.4510 -2.1740 H 0 0 0 0 0 0 | |
| 58543 2.0755 -1.4824 2.5097 H 0 0 0 0 0 0 | |
| 58544 1.3050 -2.3964 1.1813 H 0 0 0 0 0 0 | |
| 58545 0.3336 -1.4108 2.2777 H 0 0 0 0 0 0 | |
| 58546 1 2 2 0 0 0 | |
| 58547 1 6 1 0 0 0 | |
| 58548 2 3 1 0 0 0 | |
| 58549 2 20 1 0 0 0 | |
| 58550 3 4 2 0 0 0 | |
| 58551 4 5 1 0 0 0 | |
| 58552 4 7 1 0 0 0 | |
| 58553 5 6 2 0 0 0 | |
| 58554 5 10 1 0 0 0 | |
| 58555 6 19 1 0 0 0 | |
| 58556 7 8 2 0 0 0 | |
| 58557 8 9 1 0 0 0 | |
| 58558 8 25 1 0 0 0 | |
| 58559 9 10 2 0 0 0 | |
| 58560 9 11 1 0 0 0 | |
| 58561 10 21 1 0 0 0 | |
| 58562 11 12 1 0 0 0 | |
| 58563 11 26 1 0 0 0 | |
| 58564 11 27 1 0 0 0 | |
| 58565 12 13 1 0 0 0 | |
| 58566 12 24 1 0 0 0 | |
| 58567 13 14 2 0 0 0 | |
| 58568 13 18 1 0 0 0 | |
| 58569 14 15 1 0 0 0 | |
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| 58575 17 18 2 0 0 0 | |
| 58576 17 30 1 0 0 0 | |
| 58577 18 31 1 0 0 0 | |
| 58578 19 32 1 0 0 0 | |
| 58579 19 33 1 0 0 0 | |
| 58580 20 34 1 0 0 0 | |
| 58581 20 35 1 0 0 0 | |
| 58582 21 36 1 0 0 0 | |
| 58583 21 37 1 0 0 0 | |
| 58584 21 38 1 0 0 0 | |
| 58585 22 23 1 0 0 0 | |
| 58586 23 39 1 0 0 0 | |
| 58587 23 40 1 0 0 0 | |
| 58588 23 41 1 0 0 0 | |
| 58589 24 42 1 0 0 0 | |
| 58590 24 43 1 0 0 0 | |
| 58591 24 44 1 0 0 0 | |
| 58592 M END | |
| 58593 > <Name> | |
| 58594 27-14 | |
| 58595 | |
| 58596 > <Family> | |
| 58597 J.1 | |
| 58598 | |
| 58599 > <PC_uM> | |
| 58600 0.035000 | |
| 58601 | |
| 58602 > <TG_uM> | |
| 58603 0.007300 | |
| 58604 | |
| 58605 > <RL_uM> | |
| 58606 0.013000 | |
| 58607 | |
| 58608 > <set> | |
| 58609 0 | |
| 58610 | |
| 58611 $$$$ | |
| 58612 27-15 | |
| 58613 Cerius2 12180216033D 1 1.00000 | |
| 58614 Structure written by MMmdl. | |
| 58615 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 58616 -4.5213 -1.1208 1.5150 N 0 0 0 0 0 0 | |
| 58617 -4.5935 -2.4015 1.1864 C 0 0 0 0 0 0 | |
| 58618 -3.5485 -3.1410 0.8500 N 0 0 0 0 0 0 | |
| 58619 -2.3540 -2.5746 0.8444 C 0 0 0 0 0 0 | |
| 58620 -2.1216 -1.2356 1.1797 C 0 0 0 0 0 0 | |
| 58621 -3.3096 -0.5432 1.5073 C 0 0 0 0 0 0 | |
| 58622 -1.3748 -3.3981 0.4863 N 0 0 0 0 0 0 | |
| 58623 -0.1080 -2.9334 0.4253 C 0 0 0 0 0 0 | |
| 58624 0.2710 -1.6355 0.7277 C 0 0 0 0 0 0 | |
| 58625 -0.7520 -0.7583 1.1404 C 0 0 0 0 0 0 | |
| 58626 1.7346 -1.2658 0.5868 C 0 0 0 0 0 0 | |
| 58627 1.9467 -0.3816 -0.5663 N 0 0 0 0 0 0 | |
| 58628 2.8561 0.6771 -0.4419 C 0 0 0 0 0 0 | |
| 58629 2.3887 1.9642 -0.7682 C 0 0 0 0 0 0 | |
| 58630 3.2110 3.0901 -0.6724 C 0 0 0 0 0 0 | |
| 58631 4.5303 2.9524 -0.2559 C 0 0 0 0 0 0 | |
| 58632 5.0276 1.6883 0.0554 C 0 0 0 0 0 0 | |
| 58633 4.2040 0.5581 -0.0406 C 0 0 0 0 0 0 | |
| 58634 -3.3415 0.7983 1.8591 N 0 0 0 0 0 0 | |
| 58635 -5.8185 -2.9936 1.1934 N 0 0 0 0 0 0 | |
| 58636 -0.4182 0.6622 1.5240 C 0 0 0 0 0 0 | |
| 58637 4.9412 -0.9717 0.3001 Cl 0 0 0 0 0 0 | |
| 58638 1.8873 -0.9644 -1.9063 C 0 0 0 0 0 0 | |
| 58639 0.6259 -3.6724 0.1047 H 0 0 0 0 0 0 | |
| 58640 2.3395 -2.1742 0.4735 H 0 0 0 0 0 0 | |
| 58641 2.0621 -0.8041 1.5272 H 0 0 0 0 0 0 | |
| 58642 1.3565 2.0950 -1.0920 H 0 0 0 0 0 0 | |
| 58643 2.8170 4.0733 -0.9235 H 0 0 0 0 0 0 | |
| 58644 5.1745 3.8265 -0.1809 H 0 0 0 0 0 0 | |
| 58645 6.0662 1.5888 0.3647 H 0 0 0 0 0 0 | |
| 58646 -2.9049 1.0172 2.7511 H 0 0 0 0 0 0 | |
| 58647 -3.0171 1.4381 1.1381 H 0 0 0 0 0 0 | |
| 58648 -5.9076 -3.9687 0.9485 H 0 0 0 0 0 0 | |
| 58649 -6.6328 -2.4536 1.4470 H 0 0 0 0 0 0 | |
| 58650 -0.8039 0.8888 2.5217 H 0 0 0 0 0 0 | |
| 58651 -0.8243 1.3601 0.7861 H 0 0 0 0 0 0 | |
| 58652 0.6541 0.8524 1.5895 H 0 0 0 0 0 0 | |
| 58653 1.7753 -0.1900 -2.6737 H 0 0 0 0 0 0 | |
| 58654 1.0287 -1.6357 -2.0051 H 0 0 0 0 0 0 | |
| 58655 2.7940 -1.5405 -2.1211 H 0 0 0 0 0 0 | |
| 58656 1 2 2 0 0 0 | |
| 58657 1 6 1 0 0 0 | |
| 58658 2 3 1 0 0 0 | |
| 58659 2 20 1 0 0 0 | |
| 58660 3 4 2 0 0 0 | |
| 58661 4 5 1 0 0 0 | |
| 58662 4 7 1 0 0 0 | |
| 58663 5 6 2 0 0 0 | |
| 58664 5 10 1 0 0 0 | |
| 58665 6 19 1 0 0 0 | |
| 58666 7 8 2 0 0 0 | |
| 58667 8 9 1 0 0 0 | |
| 58668 8 24 1 0 0 0 | |
| 58669 9 10 2 0 0 0 | |
| 58670 9 11 1 0 0 0 | |
| 58671 10 21 1 0 0 0 | |
| 58672 11 12 1 0 0 0 | |
| 58673 11 25 1 0 0 0 | |
| 58674 11 26 1 0 0 0 | |
| 58675 12 13 1 0 0 0 | |
| 58676 12 23 1 0 0 0 | |
| 58677 13 14 2 0 0 0 | |
| 58678 13 18 1 0 0 0 | |
| 58679 14 15 1 0 0 0 | |
| 58680 14 27 1 0 0 0 | |
| 58681 15 16 2 0 0 0 | |
| 58682 15 28 1 0 0 0 | |
| 58683 16 17 1 0 0 0 | |
| 58684 16 29 1 0 0 0 | |
| 58685 17 18 2 0 0 0 | |
| 58686 17 30 1 0 0 0 | |
| 58687 18 22 1 0 0 0 | |
| 58688 19 31 1 0 0 0 | |
| 58689 19 32 1 0 0 0 | |
| 58690 20 33 1 0 0 0 | |
| 58691 20 34 1 0 0 0 | |
| 58692 21 35 1 0 0 0 | |
| 58693 21 36 1 0 0 0 | |
| 58694 21 37 1 0 0 0 | |
| 58695 23 38 1 0 0 0 | |
| 58696 23 39 1 0 0 0 | |
| 58697 23 40 1 0 0 0 | |
| 58698 M END | |
| 58699 > <Name> | |
| 58700 27-15 | |
| 58701 | |
| 58702 > <Family> | |
| 58703 J.1 | |
| 58704 | |
| 58705 > <PC_uM> | |
| 58706 0.084000 | |
| 58707 | |
| 58708 > <TG_uM> | |
| 58709 0.018000 | |
| 58710 | |
| 58711 > <RL_uM> | |
| 58712 0.100000 | |
| 58713 | |
| 58714 > <set> | |
| 58715 0 | |
| 58716 | |
| 58717 $$$$ | |
| 58718 27-16 | |
| 58719 Cerius2 12180216033D 1 1.00000 | |
| 58720 Structure written by MMmdl. | |
| 58721 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 58722 -5.2279 -0.6347 0.1143 N 0 0 0 0 0 0 | |
| 58723 -4.9298 -1.5336 -0.8121 C 0 0 0 0 0 0 | |
| 58724 -3.7319 -1.6678 -1.3600 N 0 0 0 0 0 0 | |
| 58725 -2.7551 -0.8860 -0.9298 C 0 0 0 0 0 0 | |
| 58726 -2.9108 0.0730 0.0768 C 0 0 0 0 0 0 | |
| 58727 -4.2444 0.1782 0.5252 C 0 0 0 0 0 0 | |
| 58728 -1.5934 -1.0858 -1.5425 N 0 0 0 0 0 0 | |
| 58729 -0.5223 -0.3444 -1.1835 C 0 0 0 0 0 0 | |
| 58730 -0.5213 0.6078 -0.1752 C 0 0 0 0 0 0 | |
| 58731 -1.7358 0.8041 0.5085 C 0 0 0 0 0 0 | |
| 58732 0.7697 1.3606 0.0784 C 0 0 0 0 0 0 | |
| 58733 1.8297 0.4744 0.5898 N 0 0 0 0 0 0 | |
| 58734 3.0989 0.4288 0.0273 C 0 0 0 0 0 0 | |
| 58735 3.9524 -0.6736 0.2268 C 0 0 0 0 0 0 | |
| 58736 5.2357 -0.7352 -0.3342 C 0 0 0 0 0 0 | |
| 58737 5.6987 0.3151 -1.1146 C 0 0 0 0 0 0 | |
| 58738 4.8889 1.4209 -1.3331 C 0 0 0 0 0 0 | |
| 58739 3.6085 1.4720 -0.7641 C 0 0 0 0 0 0 | |
| 58740 -4.6668 1.1205 1.4443 N 0 0 0 0 0 0 | |
| 58741 -5.9225 -2.3650 -1.2318 N 0 0 0 0 0 0 | |
| 58742 -1.8111 1.7683 1.6677 C 0 0 0 0 0 0 | |
| 58743 7.2729 0.2511 -1.8031 Cl 0 0 0 0 0 0 | |
| 58744 1.5513 -0.3007 1.8017 C 0 0 0 0 0 0 | |
| 58745 0.3842 -0.5503 -1.7528 H 0 0 0 0 0 0 | |
| 58746 0.6481 2.2055 0.7608 H 0 0 0 0 0 0 | |
| 58747 1.0315 1.8117 -0.8860 H 0 0 0 0 0 0 | |
| 58748 3.6283 -1.5310 0.8156 H 0 0 0 0 0 0 | |
| 58749 5.8561 -1.6097 -0.1546 H 0 0 0 0 0 0 | |
| 58750 5.2392 2.2563 -1.9355 H 0 0 0 0 0 0 | |
| 58751 3.0347 2.3785 -0.9406 H 0 0 0 0 0 0 | |
| 58752 -5.6526 1.0571 1.6827 H 0 0 0 0 0 0 | |
| 58753 -4.3452 2.0742 1.3205 H 0 0 0 0 0 0 | |
| 58754 -5.7346 -3.0603 -1.9393 H 0 0 0 0 0 0 | |
| 58755 -6.8435 -2.2837 -0.8269 H 0 0 0 0 0 0 | |
| 58756 -2.4226 1.3596 2.4782 H 0 0 0 0 0 0 | |
| 58757 -2.2107 2.7315 1.3364 H 0 0 0 0 0 0 | |
| 58758 -0.8401 1.9453 2.1355 H 0 0 0 0 0 0 | |
| 58759 2.3692 -0.2089 2.5255 H 0 0 0 0 0 0 | |
| 58760 1.4012 -1.3577 1.5570 H 0 0 0 0 0 0 | |
| 58761 0.6495 0.0530 2.3103 H 0 0 0 0 0 0 | |
| 58762 1 2 2 0 0 0 | |
| 58763 1 6 1 0 0 0 | |
| 58764 2 3 1 0 0 0 | |
| 58765 2 20 1 0 0 0 | |
| 58766 3 4 2 0 0 0 | |
| 58767 4 5 1 0 0 0 | |
| 58768 4 7 1 0 0 0 | |
| 58769 5 6 2 0 0 0 | |
| 58770 5 10 1 0 0 0 | |
| 58771 6 19 1 0 0 0 | |
| 58772 7 8 2 0 0 0 | |
| 58773 8 9 1 0 0 0 | |
| 58774 8 24 1 0 0 0 | |
| 58775 9 10 2 0 0 0 | |
| 58776 9 11 1 0 0 0 | |
| 58777 10 21 1 0 0 0 | |
| 58778 11 12 1 0 0 0 | |
| 58779 11 25 1 0 0 0 | |
| 58780 11 26 1 0 0 0 | |
| 58781 12 13 1 0 0 0 | |
| 58782 12 23 1 0 0 0 | |
| 58783 13 14 2 0 0 0 | |
| 58784 13 18 1 0 0 0 | |
| 58785 14 15 1 0 0 0 | |
| 58786 14 27 1 0 0 0 | |
| 58787 15 16 2 0 0 0 | |
| 58788 15 28 1 0 0 0 | |
| 58789 16 17 1 0 0 0 | |
| 58790 16 22 1 0 0 0 | |
| 58791 17 18 2 0 0 0 | |
| 58792 17 29 1 0 0 0 | |
| 58793 18 30 1 0 0 0 | |
| 58794 19 31 1 0 0 0 | |
| 58795 19 32 1 0 0 0 | |
| 58796 20 33 1 0 0 0 | |
| 58797 20 34 1 0 0 0 | |
| 58798 21 35 1 0 0 0 | |
| 58799 21 36 1 0 0 0 | |
| 58800 21 37 1 0 0 0 | |
| 58801 23 38 1 0 0 0 | |
| 58802 23 39 1 0 0 0 | |
| 58803 23 40 1 0 0 0 | |
| 58804 M END | |
| 58805 > <Name> | |
| 58806 27-16 | |
| 58807 | |
| 58808 > <Family> | |
| 58809 J.1 | |
| 58810 | |
| 58811 > <PC_uM> | |
| 58812 0.029000 | |
| 58813 | |
| 58814 > <TG_uM> | |
| 58815 0.005400 | |
| 58816 | |
| 58817 > <RL_uM> | |
| 58818 0.026000 | |
| 58819 | |
| 58820 > <set> | |
| 58821 0 | |
| 58822 | |
| 58823 $$$$ | |
| 58824 27-17 | |
| 58825 Cerius2 12180216033D 1 1.00000 | |
| 58826 Structure written by MMmdl. | |
| 58827 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 58828 -4.7241 -1.2231 1.5670 N 0 0 0 0 0 0 | |
| 58829 -4.7915 -2.5004 1.2239 C 0 0 0 0 0 0 | |
| 58830 -3.7478 -3.2252 0.8533 N 0 0 0 0 0 0 | |
| 58831 -2.5594 -2.6465 0.8259 C 0 0 0 0 0 0 | |
| 58832 -2.3326 -1.3091 1.1716 C 0 0 0 0 0 0 | |
| 58833 -3.5188 -0.6332 1.5374 C 0 0 0 0 0 0 | |
| 58834 -1.5807 -3.4557 0.4350 N 0 0 0 0 0 0 | |
| 58835 -0.3204 -2.9776 0.3489 C 0 0 0 0 0 0 | |
| 58836 0.0511 -1.6780 0.6529 C 0 0 0 0 0 0 | |
| 58837 -0.9696 -0.8169 1.1042 C 0 0 0 0 0 0 | |
| 58838 1.5097 -1.2922 0.4885 C 0 0 0 0 0 0 | |
| 58839 1.7251 -0.3129 -0.5907 N 0 0 0 0 0 0 | |
| 58840 2.6423 0.7241 -0.4629 C 0 0 0 0 0 0 | |
| 58841 2.5477 1.8857 -1.2513 C 0 0 0 0 0 0 | |
| 58842 3.4601 2.9431 -1.1327 C 0 0 0 0 0 0 | |
| 58843 4.4980 2.8575 -0.2147 C 0 0 0 0 0 0 | |
| 58844 4.6272 1.7259 0.5797 C 0 0 0 0 0 0 | |
| 58845 3.7073 0.6751 0.4526 C 0 0 0 0 0 0 | |
| 58846 -3.5551 0.7032 1.9077 N 0 0 0 0 0 0 | |
| 58847 -6.0103 -3.1046 1.2526 N 0 0 0 0 0 0 | |
| 58848 -0.6387 0.6014 1.4999 C 0 0 0 0 0 0 | |
| 58849 5.7340 4.2766 -0.0484 Br 0 0 0 0 0 0 | |
| 58850 1.0938 -0.5474 -1.8915 C 0 0 0 0 0 0 | |
| 58851 0.4139 -3.7056 0.0053 H 0 0 0 0 0 0 | |
| 58852 2.1240 -2.1772 0.2790 H 0 0 0 0 0 0 | |
| 58853 1.8431 -0.9205 1.4650 H 0 0 0 0 0 0 | |
| 58854 1.7385 2.0034 -1.9702 H 0 0 0 0 0 0 | |
| 58855 3.3407 3.8224 -1.7617 H 0 0 0 0 0 0 | |
| 58856 5.4386 1.6380 1.2989 H 0 0 0 0 0 0 | |
| 58857 3.8696 -0.2006 1.0781 H 0 0 0 0 0 0 | |
| 58858 -3.0991 0.9146 2.7917 H 0 0 0 0 0 0 | |
| 58859 -3.2547 1.3559 1.1879 H 0 0 0 0 0 0 | |
| 58860 -6.0962 -4.0774 0.9973 H 0 0 0 0 0 0 | |
| 58861 -6.8236 -2.5754 1.5310 H 0 0 0 0 0 0 | |
| 58862 -1.0021 0.8106 2.5097 H 0 0 0 0 0 0 | |
| 58863 -1.0684 1.3058 0.7818 H 0 0 0 0 0 0 | |
| 58864 0.4336 0.7998 1.5418 H 0 0 0 0 0 0 | |
| 58865 0.2334 0.1169 -2.0242 H 0 0 0 0 0 0 | |
| 58866 0.7433 -1.5797 -1.9915 H 0 0 0 0 0 0 | |
| 58867 1.8009 -0.3875 -2.7138 H 0 0 0 0 0 0 | |
| 58868 1 2 2 0 0 0 | |
| 58869 1 6 1 0 0 0 | |
| 58870 2 3 1 0 0 0 | |
| 58871 2 20 1 0 0 0 | |
| 58872 3 4 2 0 0 0 | |
| 58873 4 5 1 0 0 0 | |
| 58874 4 7 1 0 0 0 | |
| 58875 5 6 2 0 0 0 | |
| 58876 5 10 1 0 0 0 | |
| 58877 6 19 1 0 0 0 | |
| 58878 7 8 2 0 0 0 | |
| 58879 8 9 1 0 0 0 | |
| 58880 8 24 1 0 0 0 | |
| 58881 9 10 2 0 0 0 | |
| 58882 9 11 1 0 0 0 | |
| 58883 10 21 1 0 0 0 | |
| 58884 11 12 1 0 0 0 | |
| 58885 11 25 1 0 0 0 | |
| 58886 11 26 1 0 0 0 | |
| 58887 12 13 1 0 0 0 | |
| 58888 12 23 1 0 0 0 | |
| 58889 13 14 2 0 0 0 | |
| 58890 13 18 1 0 0 0 | |
| 58891 14 15 1 0 0 0 | |
| 58892 14 27 1 0 0 0 | |
| 58893 15 16 2 0 0 0 | |
| 58894 15 28 1 0 0 0 | |
| 58895 16 17 1 0 0 0 | |
| 58896 16 22 1 0 0 0 | |
| 58897 17 18 2 0 0 0 | |
| 58898 17 29 1 0 0 0 | |
| 58899 18 30 1 0 0 0 | |
| 58900 19 31 1 0 0 0 | |
| 58901 19 32 1 0 0 0 | |
| 58902 20 33 1 0 0 0 | |
| 58903 20 34 1 0 0 0 | |
| 58904 21 35 1 0 0 0 | |
| 58905 21 36 1 0 0 0 | |
| 58906 21 37 1 0 0 0 | |
| 58907 23 38 1 0 0 0 | |
| 58908 23 39 1 0 0 0 | |
| 58909 23 40 1 0 0 0 | |
| 58910 M END | |
| 58911 > <Name> | |
| 58912 27-17 | |
| 58913 | |
| 58914 > <Family> | |
| 58915 J.1 | |
| 58916 | |
| 58917 > <PC_uM> | |
| 58918 0.037000 | |
| 58919 | |
| 58920 > <TG_uM> | |
| 58921 0.030000 | |
| 58922 | |
| 58923 > <RL_uM> | |
| 58924 0.036000 | |
| 58925 | |
| 58926 > <set> | |
| 58927 0 | |
| 58928 | |
| 58929 $$$$ | |
| 58930 10-2b | |
| 58931 Cerius2 12180216033D 1 1.00000 | |
| 58932 Structure written by MMmdl. | |
| 58933 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 58934 -4.4879 -0.4931 1.3822 N 0 0 0 0 0 0 | |
| 58935 -4.4988 -1.8097 1.1867 C 0 0 0 0 0 0 | |
| 58936 -3.4341 -2.5995 1.2921 N 0 0 0 0 0 0 | |
| 58937 -2.2742 -2.0414 1.6042 C 0 0 0 0 0 0 | |
| 58938 -2.1436 -0.6740 1.8328 C 0 0 0 0 0 0 | |
| 58939 -3.3210 0.0669 1.7227 C 0 0 0 0 0 0 | |
| 58940 -1.2212 -2.8603 1.6846 N 0 0 0 0 0 0 | |
| 58941 -0.0022 -2.3450 1.9897 C 0 0 0 0 0 0 | |
| 58942 0.2343 -1.0050 2.2354 C 0 0 0 0 0 0 | |
| 58943 -0.8641 -0.1544 2.1455 C 0 0 0 0 0 0 | |
| 58944 1.6099 -0.4911 2.5432 C 0 0 0 0 0 0 | |
| 58945 3.8346 1.2002 0.1791 C 0 0 0 0 0 0 | |
| 58946 3.0397 1.1865 -0.9761 C 0 0 0 0 0 0 | |
| 58947 3.5176 1.7448 -2.1647 C 0 0 0 0 0 0 | |
| 58948 4.7875 2.3185 -2.2077 C 0 0 0 0 0 0 | |
| 58949 5.5839 2.3366 -1.0639 C 0 0 0 0 0 0 | |
| 58950 5.1103 1.7798 0.1264 C 0 0 0 0 0 0 | |
| 58951 -3.3491 1.4398 1.8899 N 0 0 0 0 0 0 | |
| 58952 -5.6851 -2.3884 0.8544 N 0 0 0 0 0 0 | |
| 58953 2.1341 0.0888 1.3426 O 0 0 0 0 0 0 | |
| 58954 3.3742 0.6194 1.4719 C 0 0 0 0 0 0 | |
| 58955 4.0381 0.6274 2.4992 O 0 0 0 0 0 0 | |
| 58956 0.8054 -3.0747 2.0273 H 0 0 0 0 0 0 | |
| 58957 -0.7318 0.9133 2.3104 H 0 0 0 0 0 0 | |
| 58958 2.2604 -1.3078 2.8787 H 0 0 0 0 0 0 | |
| 58959 1.5540 0.2642 3.3367 H 0 0 0 0 0 0 | |
| 58960 2.0448 0.7461 -0.9709 H 0 0 0 0 0 0 | |
| 58961 2.8966 1.7317 -3.0591 H 0 0 0 0 0 0 | |
| 58962 5.1573 2.7528 -3.1352 H 0 0 0 0 0 0 | |
| 58963 6.5755 2.7848 -1.0980 H 0 0 0 0 0 0 | |
| 58964 5.7456 1.8025 1.0104 H 0 0 0 0 0 0 | |
| 58965 -2.7791 1.8510 2.6221 H 0 0 0 0 0 0 | |
| 58966 -4.2634 1.8690 1.7787 H 0 0 0 0 0 0 | |
| 58967 -5.7324 -3.3844 0.6976 H 0 0 0 0 0 0 | |
| 58968 -6.5122 -1.8165 0.7656 H 0 0 0 0 0 0 | |
| 58969 1 2 2 0 0 0 | |
| 58970 1 6 1 0 0 0 | |
| 58971 2 3 1 0 0 0 | |
| 58972 2 19 1 0 0 0 | |
| 58973 3 4 2 0 0 0 | |
| 58974 4 5 1 0 0 0 | |
| 58975 4 7 1 0 0 0 | |
| 58976 5 6 2 0 0 0 | |
| 58977 5 10 1 0 0 0 | |
| 58978 6 18 1 0 0 0 | |
| 58979 7 8 2 0 0 0 | |
| 58980 8 9 1 0 0 0 | |
| 58981 8 23 1 0 0 0 | |
| 58982 9 10 2 0 0 0 | |
| 58983 9 11 1 0 0 0 | |
| 58984 10 24 1 0 0 0 | |
| 58985 11 20 1 0 0 0 | |
| 58986 11 25 1 0 0 0 | |
| 58987 11 26 1 0 0 0 | |
| 58988 12 13 2 0 0 0 | |
| 58989 12 17 1 0 0 0 | |
| 58990 12 21 1 0 0 0 | |
| 58991 13 14 1 0 0 0 | |
| 58992 13 27 1 0 0 0 | |
| 58993 14 15 2 0 0 0 | |
| 58994 14 28 1 0 0 0 | |
| 58995 15 16 1 0 0 0 | |
| 58996 15 29 1 0 0 0 | |
| 58997 16 17 2 0 0 0 | |
| 58998 16 30 1 0 0 0 | |
| 58999 17 31 1 0 0 0 | |
| 59000 18 32 1 0 0 0 | |
| 59001 18 33 1 0 0 0 | |
| 59002 19 34 1 0 0 0 | |
| 59003 19 35 1 0 0 0 | |
| 59004 20 21 1 0 0 0 | |
| 59005 21 22 2 0 0 0 | |
| 59006 M END | |
| 59007 > <Name> | |
| 59008 10-2b | |
| 59009 | |
| 59010 > <Family> | |
| 59011 J.1 | |
| 59012 | |
| 59013 > <PC_uM> | |
| 59014 5.450000 | |
| 59015 | |
| 59016 > <TG_uM> | |
| 59017 1.900000 | |
| 59018 | |
| 59019 > <RL_uM> | |
| 59020 3.900000 | |
| 59021 | |
| 59022 > <set> | |
| 59023 2 | |
| 59024 | |
| 59025 $$$$ | |
| 59026 10-2c | |
| 59027 Cerius2 12180216033D 1 1.00000 | |
| 59028 Structure written by MMmdl. | |
| 59029 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 59030 -4.6024 -0.5592 1.3079 N 0 0 0 0 0 0 | |
| 59031 -4.5855 -1.8825 1.2574 C 0 0 0 0 0 0 | |
| 59032 -3.4986 -2.6180 1.4306 N 0 0 0 0 0 0 | |
| 59033 -2.3545 -2.0007 1.6705 C 0 0 0 0 0 0 | |
| 59034 -2.2194 -0.6099 1.7546 C 0 0 0 0 0 0 | |
| 59035 -3.4416 0.0695 1.5508 C 0 0 0 0 0 0 | |
| 59036 -1.3242 -2.8256 1.8273 N 0 0 0 0 0 0 | |
| 59037 -0.0982 -2.3164 2.0761 C 0 0 0 0 0 0 | |
| 59038 0.1809 -0.9657 2.1907 C 0 0 0 0 0 0 | |
| 59039 -0.8988 -0.0763 2.0265 C 0 0 0 0 0 0 | |
| 59040 1.6035 -0.5454 2.4608 C 0 0 0 0 0 0 | |
| 59041 3.8059 1.2109 0.1232 C 0 0 0 0 0 0 | |
| 59042 2.9719 1.2914 -1.0013 C 0 0 0 0 0 0 | |
| 59043 3.4257 1.9086 -2.1701 C 0 0 0 0 0 0 | |
| 59044 4.7103 2.4478 -2.2235 C 0 0 0 0 0 0 | |
| 59045 5.5455 2.3723 -1.1100 C 0 0 0 0 0 0 | |
| 59046 5.0961 1.7563 0.0603 C 0 0 0 0 0 0 | |
| 59047 -3.5639 1.4509 1.5855 N 0 0 0 0 0 0 | |
| 59048 -5.7589 -2.5260 1.0122 N 0 0 0 0 0 0 | |
| 59049 2.1145 0.0760 1.2750 O 0 0 0 0 0 0 | |
| 59050 3.3719 0.5662 1.3944 C 0 0 0 0 0 0 | |
| 59051 4.0667 0.4982 2.3986 O 0 0 0 0 0 0 | |
| 59052 -0.6700 1.4124 2.1293 C 0 0 0 0 0 0 | |
| 59053 0.6864 -3.0648 2.1832 H 0 0 0 0 0 0 | |
| 59054 2.2257 -1.4154 2.7048 H 0 0 0 0 0 0 | |
| 59055 1.6369 0.1428 3.3140 H 0 0 0 0 0 0 | |
| 59056 1.9648 0.8798 -0.9874 H 0 0 0 0 0 0 | |
| 59057 2.7745 1.9685 -3.0407 H 0 0 0 0 0 0 | |
| 59058 5.0614 2.9281 -3.1355 H 0 0 0 0 0 0 | |
| 59059 6.5486 2.7936 -1.1523 H 0 0 0 0 0 0 | |
| 59060 5.7615 1.7062 0.9207 H 0 0 0 0 0 0 | |
| 59061 -3.3831 1.8739 2.4925 H 0 0 0 0 0 0 | |
| 59062 -3.0562 1.9447 0.8557 H 0 0 0 0 0 0 | |
| 59063 -5.7805 -3.5342 0.9682 H 0 0 0 0 0 0 | |
| 59064 -6.6039 -1.9901 0.8779 H 0 0 0 0 0 0 | |
| 59065 -1.2729 1.8340 2.9386 H 0 0 0 0 0 0 | |
| 59066 -0.9068 1.8982 1.1783 H 0 0 0 0 0 0 | |
| 59067 0.3638 1.6798 2.3581 H 0 0 0 0 0 0 | |
| 59068 1 2 2 0 0 0 | |
| 59069 1 6 1 0 0 0 | |
| 59070 2 3 1 0 0 0 | |
| 59071 2 19 1 0 0 0 | |
| 59072 3 4 2 0 0 0 | |
| 59073 4 5 1 0 0 0 | |
| 59074 4 7 1 0 0 0 | |
| 59075 5 6 2 0 0 0 | |
| 59076 5 10 1 0 0 0 | |
| 59077 6 18 1 0 0 0 | |
| 59078 7 8 2 0 0 0 | |
| 59079 8 9 1 0 0 0 | |
| 59080 8 24 1 0 0 0 | |
| 59081 9 10 2 0 0 0 | |
| 59082 9 11 1 0 0 0 | |
| 59083 10 23 1 0 0 0 | |
| 59084 11 20 1 0 0 0 | |
| 59085 11 25 1 0 0 0 | |
| 59086 11 26 1 0 0 0 | |
| 59087 12 13 2 0 0 0 | |
| 59088 12 17 1 0 0 0 | |
| 59089 12 21 1 0 0 0 | |
| 59090 13 14 1 0 0 0 | |
| 59091 13 27 1 0 0 0 | |
| 59092 14 15 2 0 0 0 | |
| 59093 14 28 1 0 0 0 | |
| 59094 15 16 1 0 0 0 | |
| 59095 15 29 1 0 0 0 | |
| 59096 16 17 2 0 0 0 | |
| 59097 16 30 1 0 0 0 | |
| 59098 17 31 1 0 0 0 | |
| 59099 18 32 1 0 0 0 | |
| 59100 18 33 1 0 0 0 | |
| 59101 19 34 1 0 0 0 | |
| 59102 19 35 1 0 0 0 | |
| 59103 20 21 1 0 0 0 | |
| 59104 21 22 2 0 0 0 | |
| 59105 23 36 1 0 0 0 | |
| 59106 23 37 1 0 0 0 | |
| 59107 23 38 1 0 0 0 | |
| 59108 M END | |
| 59109 > <Name> | |
| 59110 10-2c | |
| 59111 | |
| 59112 > <Family> | |
| 59113 J.1 | |
| 59114 | |
| 59115 > <PC_uM> | |
| 59116 0.250000 | |
| 59117 | |
| 59118 > <TG_uM> | |
| 59119 0.056000 | |
| 59120 | |
| 59121 > <RL_uM> | |
| 59122 0.230000 | |
| 59123 | |
| 59124 > <set> | |
| 59125 1 | |
| 59126 | |
| 59127 $$$$ | |
| 59128 28-3 | |
| 59129 Cerius2 12180216033D 1 1.00000 | |
| 59130 Structure written by MMmdl. | |
| 59131 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 59132 -4.3318 -0.0330 -0.9470 N 0 0 0 0 0 0 | |
| 59133 -5.0836 -0.9786 -0.3886 C 0 0 0 0 0 0 | |
| 59134 -4.6454 -1.8656 0.5000 N 0 0 0 0 0 0 | |
| 59135 -3.3708 -1.8133 0.8554 C 0 0 0 0 0 0 | |
| 59136 -2.4911 -0.8625 0.3436 C 0 0 0 0 0 0 | |
| 59137 -3.0491 0.0364 -0.5675 C 0 0 0 0 0 0 | |
| 59138 -2.9651 -2.7273 1.7406 N 0 0 0 0 0 0 | |
| 59139 -1.6680 -2.7281 2.1438 C 0 0 0 0 0 0 | |
| 59140 -0.7091 -1.8370 1.6939 C 0 0 0 0 0 0 | |
| 59141 -1.1413 -0.8813 0.7756 C 0 0 0 0 0 0 | |
| 59142 0.7038 -1.8847 2.2237 C 0 0 0 0 0 0 | |
| 59143 1.6916 -2.0278 1.1387 N 0 0 0 0 0 0 | |
| 59144 2.4309 -0.9619 0.6367 C 0 0 0 0 0 0 | |
| 59145 2.9212 -0.9641 -0.6818 C 0 0 0 0 0 0 | |
| 59146 3.6607 0.1058 -1.1935 C 0 0 0 0 0 0 | |
| 59147 3.9847 1.1913 -0.3822 C 0 0 0 0 0 0 | |
| 59148 3.5052 1.2446 0.9293 C 0 0 0 0 0 0 | |
| 59149 2.7459 0.1687 1.4214 C 0 0 0 0 0 0 | |
| 59150 -2.3005 1.0161 -1.1949 N 0 0 0 0 0 0 | |
| 59151 -6.3937 -1.0446 -0.7506 N 0 0 0 0 0 0 | |
| 59152 4.1154 0.0230 -2.4849 O 0 0 0 0 0 0 | |
| 59153 3.2096 0.6978 -3.3659 C 0 0 0 0 0 0 | |
| 59154 3.8419 2.3660 1.6447 O 0 0 0 0 0 0 | |
| 59155 3.3146 2.4870 2.9633 C 0 0 0 0 0 0 | |
| 59156 4.7189 2.2346 -0.8922 O 0 0 0 0 0 0 | |
| 59157 6.1167 1.9856 -0.7030 C 0 0 0 0 0 0 | |
| 59158 1.7108 -3.3286 0.4584 C 0 0 0 0 0 0 | |
| 59159 -1.4210 -3.4996 2.8720 H 0 0 0 0 0 0 | |
| 59160 -0.4346 -0.1497 0.3902 H 0 0 0 0 0 0 | |
| 59161 0.8189 -2.7384 2.9044 H 0 0 0 0 0 0 | |
| 59162 0.8581 -1.0027 2.8511 H 0 0 0 0 0 0 | |
| 59163 2.7176 -1.7962 -1.3517 H 0 0 0 0 0 0 | |
| 59164 2.4240 0.1934 2.4564 H 0 0 0 0 0 0 | |
| 59165 -1.5865 1.4996 -0.6608 H 0 0 0 0 0 0 | |
| 59166 -2.8160 1.6066 -1.8410 H 0 0 0 0 0 0 | |
| 59167 -6.9942 -1.7426 -0.3359 H 0 0 0 0 0 0 | |
| 59168 -6.7668 -0.3775 -1.4100 H 0 0 0 0 0 0 | |
| 59169 3.5845 0.5735 -4.3859 H 0 0 0 0 0 0 | |
| 59170 3.1691 1.7699 -3.1476 H 0 0 0 0 0 0 | |
| 59171 2.2071 0.2587 -3.3159 H 0 0 0 0 0 0 | |
| 59172 3.6400 3.4514 3.3642 H 0 0 0 0 0 0 | |
| 59173 3.7117 1.7038 3.6163 H 0 0 0 0 0 0 | |
| 59174 2.2202 2.4816 2.9528 H 0 0 0 0 0 0 | |
| 59175 6.6669 2.8299 -1.1290 H 0 0 0 0 0 0 | |
| 59176 6.4336 1.0769 -1.2266 H 0 0 0 0 0 0 | |
| 59177 6.3667 1.9200 0.3614 H 0 0 0 0 0 0 | |
| 59178 2.7362 -3.6392 0.2289 H 0 0 0 0 0 0 | |
| 59179 1.1244 -3.2917 -0.4656 H 0 0 0 0 0 0 | |
| 59180 1.2812 -4.1126 1.0927 H 0 0 0 0 0 0 | |
| 59181 1 2 2 0 0 0 | |
| 59182 1 6 1 0 0 0 | |
| 59183 2 3 1 0 0 0 | |
| 59184 2 20 1 0 0 0 | |
| 59185 3 4 2 0 0 0 | |
| 59186 4 5 1 0 0 0 | |
| 59187 4 7 1 0 0 0 | |
| 59188 5 6 2 0 0 0 | |
| 59189 5 10 1 0 0 0 | |
| 59190 6 19 1 0 0 0 | |
| 59191 7 8 2 0 0 0 | |
| 59192 8 9 1 0 0 0 | |
| 59193 8 28 1 0 0 0 | |
| 59194 9 10 2 0 0 0 | |
| 59195 9 11 1 0 0 0 | |
| 59196 10 29 1 0 0 0 | |
| 59197 11 12 1 0 0 0 | |
| 59198 11 30 1 0 0 0 | |
| 59199 11 31 1 0 0 0 | |
| 59200 12 13 1 0 0 0 | |
| 59201 12 27 1 0 0 0 | |
| 59202 13 14 2 0 0 0 | |
| 59203 13 18 1 0 0 0 | |
| 59204 14 15 1 0 0 0 | |
| 59205 14 32 1 0 0 0 | |
| 59206 15 16 2 0 0 0 | |
| 59207 15 21 1 0 0 0 | |
| 59208 16 17 1 0 0 0 | |
| 59209 16 25 1 0 0 0 | |
| 59210 17 18 2 0 0 0 | |
| 59211 17 23 1 0 0 0 | |
| 59212 18 33 1 0 0 0 | |
| 59213 19 34 1 0 0 0 | |
| 59214 19 35 1 0 0 0 | |
| 59215 20 36 1 0 0 0 | |
| 59216 20 37 1 0 0 0 | |
| 59217 21 22 1 0 0 0 | |
| 59218 22 38 1 0 0 0 | |
| 59219 22 39 1 0 0 0 | |
| 59220 22 40 1 0 0 0 | |
| 59221 23 24 1 0 0 0 | |
| 59222 24 41 1 0 0 0 | |
| 59223 24 42 1 0 0 0 | |
| 59224 24 43 1 0 0 0 | |
| 59225 25 26 1 0 0 0 | |
| 59226 26 44 1 0 0 0 | |
| 59227 26 45 1 0 0 0 | |
| 59228 26 46 1 0 0 0 | |
| 59229 27 47 1 0 0 0 | |
| 59230 27 48 1 0 0 0 | |
| 59231 27 49 1 0 0 0 | |
| 59232 M END | |
| 59233 > <Name> | |
| 59234 28-3 | |
| 59235 | |
| 59236 > <Family> | |
| 59237 J.1 | |
| 59238 | |
| 59239 > <PC_uM> | |
| 59240 0.240000 | |
| 59241 | |
| 59242 > <TG_uM> | |
| 59243 0.009000 | |
| 59244 | |
| 59245 > <RL_uM> | |
| 59246 0.280000 | |
| 59247 | |
| 59248 > <set> | |
| 59249 1 | |
| 59250 | |
| 59251 $$$$ | |
| 59252 28-4 | |
| 59253 Cerius2 12180216033D 1 1.00000 | |
| 59254 Structure written by MMmdl. | |
| 59255 52 54 0 0 0 0 0 0 0 0999 V2000 | |
| 59256 -4.8645 -1.9647 2.5336 N 0 0 0 0 0 0 | |
| 59257 -5.1345 -3.2091 2.1451 C 0 0 0 0 0 0 | |
| 59258 -4.2579 -4.0310 1.5758 N 0 0 0 0 0 0 | |
| 59259 -3.0300 -3.5821 1.3645 C 0 0 0 0 0 0 | |
| 59260 -2.6352 -2.2967 1.7265 C 0 0 0 0 0 0 | |
| 59261 -3.6167 -1.5201 2.3441 C 0 0 0 0 0 0 | |
| 59262 -2.1792 -4.4290 0.7780 N 0 0 0 0 0 0 | |
| 59263 -0.9095 -4.0211 0.5202 C 0 0 0 0 0 0 | |
| 59264 -0.4216 -2.7619 0.8204 C 0 0 0 0 0 0 | |
| 59265 -1.3089 -1.8881 1.4465 C 0 0 0 0 0 0 | |
| 59266 1.0068 -2.3819 0.5210 C 0 0 0 0 0 0 | |
| 59267 1.0970 -1.1475 -0.2804 N 0 0 0 0 0 0 | |
| 59268 2.1151 -0.2258 -0.0308 C 0 0 0 0 0 0 | |
| 59269 1.9224 1.1382 -0.2998 C 0 0 0 0 0 0 | |
| 59270 2.9284 2.0742 -0.0519 C 0 0 0 0 0 0 | |
| 59271 4.1738 1.6610 0.4217 C 0 0 0 0 0 0 | |
| 59272 4.3943 0.3127 0.7269 C 0 0 0 0 0 0 | |
| 59273 3.3660 -0.6133 0.4935 C 0 0 0 0 0 0 | |
| 59274 -3.3877 -0.2139 2.7379 N 0 0 0 0 0 0 | |
| 59275 -6.3985 -3.6719 2.3435 N 0 0 0 0 0 0 | |
| 59276 2.6827 3.3908 -0.3472 O 0 0 0 0 0 0 | |
| 59277 2.2157 4.0738 0.8218 C 0 0 0 0 0 0 | |
| 59278 5.6355 0.0057 1.2247 O 0 0 0 0 0 0 | |
| 59279 5.8700 -1.3462 1.6122 C 0 0 0 0 0 0 | |
| 59280 5.1633 2.5865 0.6533 O 0 0 0 0 0 0 | |
| 59281 5.9164 2.8010 -0.5456 C 0 0 0 0 0 0 | |
| 59282 0.4660 -1.1389 -1.6154 C 0 0 0 0 0 0 | |
| 59283 1.3954 -1.7170 -2.6744 C 0 0 0 0 0 0 | |
| 59284 -0.2780 -4.7703 0.0445 H 0 0 0 0 0 0 | |
| 59285 -0.9756 -0.8855 1.7085 H 0 0 0 0 0 0 | |
| 59286 1.5276 -3.1937 -0.0010 H 0 0 0 0 0 0 | |
| 59287 1.4945 -2.2610 1.4969 H 0 0 0 0 0 0 | |
| 59288 0.9671 1.4954 -0.6781 H 0 0 0 0 0 0 | |
| 59289 3.5423 -1.6674 0.6864 H 0 0 0 0 0 0 | |
| 59290 -2.4887 0.0183 3.1471 H 0 0 0 0 0 0 | |
| 59291 -4.1811 0.2511 3.1697 H 0 0 0 0 0 0 | |
| 59292 -6.6426 -4.6079 2.0541 H 0 0 0 0 0 0 | |
| 59293 -7.0918 -3.0690 2.7617 H 0 0 0 0 0 0 | |
| 59294 1.9995 5.1080 0.5381 H 0 0 0 0 0 0 | |
| 59295 2.9814 4.0891 1.6049 H 0 0 0 0 0 0 | |
| 59296 1.2908 3.6243 1.2004 H 0 0 0 0 0 0 | |
| 59297 6.8856 -1.4044 2.0156 H 0 0 0 0 0 0 | |
| 59298 5.8159 -2.0172 0.7488 H 0 0 0 0 0 0 | |
| 59299 5.1782 -1.6558 2.4025 H 0 0 0 0 0 0 | |
| 59300 6.7287 3.4944 -0.3083 H 0 0 0 0 0 0 | |
| 59301 5.2972 3.2581 -1.3247 H 0 0 0 0 0 0 | |
| 59302 6.3607 1.8682 -0.9103 H 0 0 0 0 0 0 | |
| 59303 0.1569 -0.1294 -1.9063 H 0 0 0 0 0 0 | |
| 59304 -0.4566 -1.7295 -1.6059 H 0 0 0 0 0 0 | |
| 59305 0.8943 -1.7310 -3.6476 H 0 0 0 0 0 0 | |
| 59306 1.6873 -2.7431 -2.4284 H 0 0 0 0 0 0 | |
| 59307 2.3093 -1.1223 -2.7746 H 0 0 0 0 0 0 | |
| 59308 1 2 2 0 0 0 | |
| 59309 1 6 1 0 0 0 | |
| 59310 2 3 1 0 0 0 | |
| 59311 2 20 1 0 0 0 | |
| 59312 3 4 2 0 0 0 | |
| 59313 4 5 1 0 0 0 | |
| 59314 4 7 1 0 0 0 | |
| 59315 5 6 2 0 0 0 | |
| 59316 5 10 1 0 0 0 | |
| 59317 6 19 1 0 0 0 | |
| 59318 7 8 2 0 0 0 | |
| 59319 8 9 1 0 0 0 | |
| 59320 8 29 1 0 0 0 | |
| 59321 9 10 2 0 0 0 | |
| 59322 9 11 1 0 0 0 | |
| 59323 10 30 1 0 0 0 | |
| 59324 11 12 1 0 0 0 | |
| 59325 11 31 1 0 0 0 | |
| 59326 11 32 1 0 0 0 | |
| 59327 12 13 1 0 0 0 | |
| 59328 12 27 1 0 0 0 | |
| 59329 13 14 2 0 0 0 | |
| 59330 13 18 1 0 0 0 | |
| 59331 14 15 1 0 0 0 | |
| 59332 14 33 1 0 0 0 | |
| 59333 15 16 2 0 0 0 | |
| 59334 15 21 1 0 0 0 | |
| 59335 16 17 1 0 0 0 | |
| 59336 16 25 1 0 0 0 | |
| 59337 17 18 2 0 0 0 | |
| 59338 17 23 1 0 0 0 | |
| 59339 18 34 1 0 0 0 | |
| 59340 19 35 1 0 0 0 | |
| 59341 19 36 1 0 0 0 | |
| 59342 20 37 1 0 0 0 | |
| 59343 20 38 1 0 0 0 | |
| 59344 21 22 1 0 0 0 | |
| 59345 22 39 1 0 0 0 | |
| 59346 22 40 1 0 0 0 | |
| 59347 22 41 1 0 0 0 | |
| 59348 23 24 1 0 0 0 | |
| 59349 24 42 1 0 0 0 | |
| 59350 24 43 1 0 0 0 | |
| 59351 24 44 1 0 0 0 | |
| 59352 25 26 1 0 0 0 | |
| 59353 26 45 1 0 0 0 | |
| 59354 26 46 1 0 0 0 | |
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| 59358 27 49 1 0 0 0 | |
| 59359 28 50 1 0 0 0 | |
| 59360 28 51 1 0 0 0 | |
| 59361 28 52 1 0 0 0 | |
| 59362 M END | |
| 59363 > <Name> | |
| 59364 28-4 | |
| 59365 | |
| 59366 > <Family> | |
| 59367 J.1 | |
| 59368 | |
| 59369 > <PC_uM> | |
| 59370 0.190000 | |
| 59371 | |
| 59372 > <TG_uM> | |
| 59373 0.049000 | |
| 59374 | |
| 59375 > <RL_uM> | |
| 59376 0.120000 | |
| 59377 | |
| 59378 > <set> | |
| 59379 0 | |
| 59380 | |
| 59381 $$$$ | |
| 59382 28-5 | |
| 59383 Cerius2 12180216033D 1 1.00000 | |
| 59384 Structure written by MMmdl. | |
| 59385 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 59386 -5.6440 -0.4090 -0.3152 N 0 0 0 0 0 0 | |
| 59387 -5.3999 0.4320 -1.3172 C 0 0 0 0 0 0 | |
| 59388 -4.2072 0.9471 -1.6003 N 0 0 0 0 0 0 | |
| 59389 -3.1788 0.5859 -0.8468 C 0 0 0 0 0 0 | |
| 59390 -3.3133 -0.2971 0.2211 C 0 0 0 0 0 0 | |
| 59391 -4.6103 -0.7526 0.4623 C 0 0 0 0 0 0 | |
| 59392 -1.9906 1.1084 -1.1648 N 0 0 0 0 0 0 | |
| 59393 -0.8952 0.7590 -0.4412 C 0 0 0 0 0 0 | |
| 59394 -0.9143 -0.1287 0.6201 C 0 0 0 0 0 0 | |
| 59395 -2.1585 -0.6583 0.9571 C 0 0 0 0 0 0 | |
| 59396 0.3341 -0.4837 1.3917 C 0 0 0 0 0 0 | |
| 59397 1.3726 -1.0772 0.5377 N 0 0 0 0 0 0 | |
| 59398 2.4906 -0.2983 0.0701 C 0 0 0 0 0 0 | |
| 59399 3.1708 -0.6490 -1.1081 C 0 0 0 0 0 0 | |
| 59400 4.2393 0.1139 -1.5922 C 0 0 0 0 0 0 | |
| 59401 4.6948 1.2133 -0.8628 C 0 0 0 0 0 0 | |
| 59402 4.0273 1.6050 0.3056 C 0 0 0 0 0 0 | |
| 59403 2.9331 0.8495 0.7567 C 0 0 0 0 0 0 | |
| 59404 -4.9040 -1.6429 1.4804 N 0 0 0 0 0 0 | |
| 59405 -6.4467 0.7906 -2.1090 N 0 0 0 0 0 0 | |
| 59406 4.8191 -0.3256 -2.7546 O 0 0 0 0 0 0 | |
| 59407 4.7976 0.6650 -3.7875 C 0 0 0 0 0 0 | |
| 59408 4.5299 2.7163 0.9364 O 0 0 0 0 0 0 | |
| 59409 3.8739 3.1530 2.1256 C 0 0 0 0 0 0 | |
| 59410 5.7741 1.9448 -1.2963 O 0 0 0 0 0 0 | |
| 59411 6.9845 1.3681 -0.7919 C 0 0 0 0 0 0 | |
| 59412 1.1983 -2.4250 0.2102 C 0 0 0 0 0 0 | |
| 59413 1.9673 -3.1725 -0.3896 O 0 0 0 0 0 0 | |
| 59414 0.0304 1.2326 -0.7633 H 0 0 0 0 0 0 | |
| 59415 -2.2414 -1.3600 1.7851 H 0 0 0 0 0 0 | |
| 59416 0.0844 -1.2242 2.1641 H 0 0 0 0 0 0 | |
| 59417 0.6695 0.4006 1.9348 H 0 0 0 0 0 0 | |
| 59418 2.8544 -1.4974 -1.7095 H 0 0 0 0 0 0 | |
| 59419 2.4604 1.1352 1.6870 H 0 0 0 0 0 0 | |
| 59420 -4.4352 -1.5278 2.3732 H 0 0 0 0 0 0 | |
| 59421 -5.8841 -1.9024 1.5538 H 0 0 0 0 0 0 | |
| 59422 -6.2962 1.4121 -2.8895 H 0 0 0 0 0 0 | |
| 59423 -7.3587 0.3916 -1.9415 H 0 0 0 0 0 0 | |
| 59424 4.8147 0.1409 -4.7486 H 0 0 0 0 0 0 | |
| 59425 5.6933 1.2912 -3.7350 H 0 0 0 0 0 0 | |
| 59426 3.8916 1.2818 -3.7557 H 0 0 0 0 0 0 | |
| 59427 4.3881 4.0526 2.4764 H 0 0 0 0 0 0 | |
| 59428 3.9493 2.3972 2.9142 H 0 0 0 0 0 0 | |
| 59429 2.8315 3.4196 1.9235 H 0 0 0 0 0 0 | |
| 59430 7.8140 2.0103 -1.1012 H 0 0 0 0 0 0 | |
| 59431 7.1513 0.3714 -1.2135 H 0 0 0 0 0 0 | |
| 59432 6.9808 1.3233 0.3027 H 0 0 0 0 0 0 | |
| 59433 0.2367 -2.8191 0.5835 H 0 0 0 0 0 0 | |
| 59434 1 2 2 0 0 0 | |
| 59435 1 6 1 0 0 0 | |
| 59436 2 3 1 0 0 0 | |
| 59437 2 20 1 0 0 0 | |
| 59438 3 4 2 0 0 0 | |
| 59439 4 5 1 0 0 0 | |
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| 59441 5 6 2 0 0 0 | |
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| 59447 9 10 2 0 0 0 | |
| 59448 9 11 1 0 0 0 | |
| 59449 10 30 1 0 0 0 | |
| 59450 11 12 1 0 0 0 | |
| 59451 11 31 1 0 0 0 | |
| 59452 11 32 1 0 0 0 | |
| 59453 12 13 1 0 0 0 | |
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| 59455 13 14 2 0 0 0 | |
| 59456 13 18 1 0 0 0 | |
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| 59459 15 16 2 0 0 0 | |
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| 59463 17 18 2 0 0 0 | |
| 59464 17 23 1 0 0 0 | |
| 59465 18 34 1 0 0 0 | |
| 59466 19 35 1 0 0 0 | |
| 59467 19 36 1 0 0 0 | |
| 59468 20 37 1 0 0 0 | |
| 59469 20 38 1 0 0 0 | |
| 59470 21 22 1 0 0 0 | |
| 59471 22 39 1 0 0 0 | |
| 59472 22 40 1 0 0 0 | |
| 59473 22 41 1 0 0 0 | |
| 59474 23 24 1 0 0 0 | |
| 59475 24 42 1 0 0 0 | |
| 59476 24 43 1 0 0 0 | |
| 59477 24 44 1 0 0 0 | |
| 59478 25 26 1 0 0 0 | |
| 59479 26 45 1 0 0 0 | |
| 59480 26 46 1 0 0 0 | |
| 59481 26 47 1 0 0 0 | |
| 59482 27 28 2 0 0 0 | |
| 59483 27 48 1 0 0 0 | |
| 59484 M END | |
| 59485 > <Name> | |
| 59486 28-5 | |
| 59487 | |
| 59488 > <Family> | |
| 59489 J.1 | |
| 59490 | |
| 59491 > <PC_uM> | |
| 59492 18.500000 | |
| 59493 | |
| 59494 > <TG_uM> | |
| 59495 1.100000 | |
| 59496 | |
| 59497 > <RL_uM> | |
| 59498 7.400000 | |
| 59499 | |
| 59500 > <set> | |
| 59501 0 | |
| 59502 | |
| 59503 $$$$ | |
| 59504 28-6 | |
| 59505 Cerius2 12180216033D 1 1.00000 | |
| 59506 Structure written by MMmdl. | |
| 59507 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 59508 -6.0235 -1.5520 0.7578 N 0 0 0 0 0 0 | |
| 59509 -5.9593 -2.8751 0.8872 C 0 0 0 0 0 0 | |
| 59510 -4.8358 -3.5852 0.8474 N 0 0 0 0 0 0 | |
| 59511 -3.6952 -2.9348 0.6759 C 0 0 0 0 0 0 | |
| 59512 -3.6403 -1.5513 0.5285 C 0 0 0 0 0 0 | |
| 59513 -4.8726 -0.8979 0.5598 C 0 0 0 0 0 0 | |
| 59514 -2.5854 -3.6767 0.6518 N 0 0 0 0 0 0 | |
| 59515 -1.3827 -3.0598 0.4909 C 0 0 0 0 0 0 | |
| 59516 -1.2115 -1.6903 0.3583 C 0 0 0 0 0 0 | |
| 59517 -2.3766 -0.9298 0.3659 C 0 0 0 0 0 0 | |
| 59518 0.0874 -1.0354 0.1579 C 0 0 0 0 0 0 | |
| 59519 1.2486 -1.4881 0.6602 C 0 0 0 0 0 0 | |
| 59520 2.5494 -0.8288 0.4562 C 0 0 0 0 0 0 | |
| 59521 3.6940 -1.6299 0.3629 C 0 0 0 0 0 0 | |
| 59522 4.9459 -1.0432 0.1876 C 0 0 0 0 0 0 | |
| 59523 5.0773 0.3486 0.1641 C 0 0 0 0 0 0 | |
| 59524 3.9426 1.1687 0.2486 C 0 0 0 0 0 0 | |
| 59525 2.6855 0.5708 0.4061 C 0 0 0 0 0 0 | |
| 59526 -4.9836 0.4773 0.4603 N 0 0 0 0 0 0 | |
| 59527 -7.1271 -3.5486 1.0735 N 0 0 0 0 0 0 | |
| 59528 6.0493 -1.8544 0.1167 O 0 0 0 0 0 0 | |
| 59529 6.3241 -2.1837 -1.2497 C 0 0 0 0 0 0 | |
| 59530 4.1696 2.5195 0.1789 O 0 0 0 0 0 0 | |
| 59531 3.0311 3.3761 0.2373 C 0 0 0 0 0 0 | |
| 59532 6.3207 0.9107 -0.0071 O 0 0 0 0 0 0 | |
| 59533 6.9333 1.1284 1.2687 C 0 0 0 0 0 0 | |
| 59534 -0.5338 -3.7404 0.4642 H 0 0 0 0 0 0 | |
| 59535 -2.3165 0.1514 0.2584 H 0 0 0 0 0 0 | |
| 59536 0.0578 -0.1240 -0.4374 H 0 0 0 0 0 0 | |
| 59537 1.2842 -2.4002 1.2544 H 0 0 0 0 0 0 | |
| 59538 3.6159 -2.7143 0.4153 H 0 0 0 0 0 0 | |
| 59539 1.7933 1.1826 0.5071 H 0 0 0 0 0 0 | |
| 59540 -4.3784 0.9679 -0.1902 H 0 0 0 0 0 0 | |
| 59541 -5.9325 0.8374 0.5041 H 0 0 0 0 0 0 | |
| 59542 -7.1179 -4.5528 1.1750 H 0 0 0 0 0 0 | |
| 59543 -7.9978 -3.0393 1.1072 H 0 0 0 0 0 0 | |
| 59544 7.2096 -2.8260 -1.2658 H 0 0 0 0 0 0 | |
| 59545 6.5441 -1.2864 -1.8379 H 0 0 0 0 0 0 | |
| 59546 5.4925 -2.7395 -1.6962 H 0 0 0 0 0 0 | |
| 59547 3.3863 4.4073 0.1481 H 0 0 0 0 0 0 | |
| 59548 2.5184 3.2823 1.2001 H 0 0 0 0 0 0 | |
| 59549 2.3500 3.1842 -0.5982 H 0 0 0 0 0 0 | |
| 59550 7.9147 1.5791 1.0939 H 0 0 0 0 0 0 | |
| 59551 7.0837 0.1843 1.8029 H 0 0 0 0 0 0 | |
| 59552 6.3447 1.8220 1.8789 H 0 0 0 0 0 0 | |
| 59553 1 2 2 0 0 0 | |
| 59554 1 6 1 0 0 0 | |
| 59555 2 3 1 0 0 0 | |
| 59556 2 20 1 0 0 0 | |
| 59557 3 4 2 0 0 0 | |
| 59558 4 5 1 0 0 0 | |
| 59559 4 7 1 0 0 0 | |
| 59560 5 6 2 0 0 0 | |
| 59561 5 10 1 0 0 0 | |
| 59562 6 19 1 0 0 0 | |
| 59563 7 8 2 0 0 0 | |
| 59564 8 9 1 0 0 0 | |
| 59565 8 27 1 0 0 0 | |
| 59566 9 10 2 0 0 0 | |
| 59567 9 11 1 0 0 0 | |
| 59568 10 28 1 0 0 0 | |
| 59569 11 12 2 0 0 0 | |
| 59570 11 29 1 0 0 0 | |
| 59571 12 13 1 0 0 0 | |
| 59572 12 30 1 0 0 0 | |
| 59573 13 14 2 0 0 0 | |
| 59574 13 18 1 0 0 0 | |
| 59575 14 15 1 0 0 0 | |
| 59576 14 31 1 0 0 0 | |
| 59577 15 16 2 0 0 0 | |
| 59578 15 21 1 0 0 0 | |
| 59579 16 17 1 0 0 0 | |
| 59580 16 25 1 0 0 0 | |
| 59581 17 18 2 0 0 0 | |
| 59582 17 23 1 0 0 0 | |
| 59583 18 32 1 0 0 0 | |
| 59584 19 33 1 0 0 0 | |
| 59585 19 34 1 0 0 0 | |
| 59586 20 35 1 0 0 0 | |
| 59587 20 36 1 0 0 0 | |
| 59588 21 22 1 0 0 0 | |
| 59589 22 37 1 0 0 0 | |
| 59590 22 38 1 0 0 0 | |
| 59591 22 39 1 0 0 0 | |
| 59592 23 24 1 0 0 0 | |
| 59593 24 40 1 0 0 0 | |
| 59594 24 41 1 0 0 0 | |
| 59595 24 42 1 0 0 0 | |
| 59596 25 26 1 0 0 0 | |
| 59597 26 43 1 0 0 0 | |
| 59598 26 44 1 0 0 0 | |
| 59599 26 45 1 0 0 0 | |
| 59600 M END | |
| 59601 > <Name> | |
| 59602 28-6 | |
| 59603 | |
| 59604 > <Family> | |
| 59605 J.1 | |
| 59606 | |
| 59607 > <PC_uM> | |
| 59608 >5.0 | |
| 59609 | |
| 59610 > <TG_uM> | |
| 59611 1.400000 | |
| 59612 | |
| 59613 > <RL_uM> | |
| 59614 12.900000 | |
| 59615 | |
| 59616 > <set> | |
| 59617 0 | |
| 59618 | |
| 59619 $$$$ | |
| 59620 28-7 | |
| 59621 Cerius2 12180216033D 1 1.00000 | |
| 59622 Structure written by MMmdl. | |
| 59623 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 59624 -6.1414 -1.5763 0.6866 N 0 0 0 0 0 0 | |
| 59625 -6.0730 -2.8967 0.8405 C 0 0 0 0 0 0 | |
| 59626 -4.9449 -3.6008 0.8404 N 0 0 0 0 0 0 | |
| 59627 -3.8038 -2.9465 0.6875 C 0 0 0 0 0 0 | |
| 59628 -3.7532 -1.5653 0.5191 C 0 0 0 0 0 0 | |
| 59629 -4.9894 -0.9187 0.5072 C 0 0 0 0 0 0 | |
| 59630 -2.6896 -3.6819 0.7035 N 0 0 0 0 0 0 | |
| 59631 -1.4865 -3.0603 0.5646 C 0 0 0 0 0 0 | |
| 59632 -1.3204 -1.6920 0.4162 C 0 0 0 0 0 0 | |
| 59633 -2.4894 -0.9384 0.3803 C 0 0 0 0 0 0 | |
| 59634 -0.0201 -1.0335 0.2409 C 0 0 0 0 0 0 | |
| 59635 1.1199 -1.4513 0.8166 C 0 0 0 0 0 0 | |
| 59636 2.4266 -0.7949 0.6433 C 0 0 0 0 0 0 | |
| 59637 3.5806 -1.5836 0.6893 C 0 0 0 0 0 0 | |
| 59638 4.8488 -1.0088 0.5588 C 0 0 0 0 0 0 | |
| 59639 4.9833 0.3710 0.3895 C 0 0 0 0 0 0 | |
| 59640 3.8298 1.1799 0.3556 C 0 0 0 0 0 0 | |
| 59641 2.5638 0.5927 0.4905 C 0 0 0 0 0 0 | |
| 59642 -5.1056 0.4539 0.3810 N 0 0 0 0 0 0 | |
| 59643 -7.2414 -3.5732 1.0110 N 0 0 0 0 0 0 | |
| 59644 4.0486 2.5277 0.1958 O 0 0 0 0 0 0 | |
| 59645 2.9033 3.3724 0.1069 C 0 0 0 0 0 0 | |
| 59646 6.1832 1.0249 0.2524 O 0 0 0 0 0 0 | |
| 59647 7.3679 0.2321 0.2946 C 0 0 0 0 0 0 | |
| 59648 -0.6325 -3.7352 0.5699 H 0 0 0 0 0 0 | |
| 59649 -2.4322 0.1414 0.2580 H 0 0 0 0 0 0 | |
| 59650 -0.0318 -0.1521 -0.3981 H 0 0 0 0 0 0 | |
| 59651 1.1306 -2.3335 1.4552 H 0 0 0 0 0 0 | |
| 59652 3.5079 -2.6630 0.8215 H 0 0 0 0 0 0 | |
| 59653 5.7078 -1.6733 0.5960 H 0 0 0 0 0 0 | |
| 59654 1.6679 1.2067 0.4920 H 0 0 0 0 0 0 | |
| 59655 -4.4862 0.9367 -0.2619 H 0 0 0 0 0 0 | |
| 59656 -6.0575 0.8091 0.3935 H 0 0 0 0 0 0 | |
| 59657 -7.2297 -4.5750 1.1340 H 0 0 0 0 0 0 | |
| 59658 -8.1150 -3.0673 1.0182 H 0 0 0 0 0 0 | |
| 59659 3.2569 4.3965 -0.0466 H 0 0 0 0 0 0 | |
| 59660 2.3292 3.3549 1.0389 H 0 0 0 0 0 0 | |
| 59661 2.2799 3.1028 -0.7519 H 0 0 0 0 0 0 | |
| 59662 8.2225 0.9053 0.1756 H 0 0 0 0 0 0 | |
| 59663 7.3911 -0.4853 -0.5322 H 0 0 0 0 0 0 | |
| 59664 7.4716 -0.2697 1.2622 H 0 0 0 0 0 0 | |
| 59665 1 2 2 0 0 0 | |
| 59666 1 6 1 0 0 0 | |
| 59667 2 3 1 0 0 0 | |
| 59668 2 20 1 0 0 0 | |
| 59669 3 4 2 0 0 0 | |
| 59670 4 5 1 0 0 0 | |
| 59671 4 7 1 0 0 0 | |
| 59672 5 6 2 0 0 0 | |
| 59673 5 10 1 0 0 0 | |
| 59674 6 19 1 0 0 0 | |
| 59675 7 8 2 0 0 0 | |
| 59676 8 9 1 0 0 0 | |
| 59677 8 25 1 0 0 0 | |
| 59678 9 10 2 0 0 0 | |
| 59679 9 11 1 0 0 0 | |
| 59680 10 26 1 0 0 0 | |
| 59681 11 12 2 0 0 0 | |
| 59682 11 27 1 0 0 0 | |
| 59683 12 13 1 0 0 0 | |
| 59684 12 28 1 0 0 0 | |
| 59685 13 14 2 0 0 0 | |
| 59686 13 18 1 0 0 0 | |
| 59687 14 15 1 0 0 0 | |
| 59688 14 29 1 0 0 0 | |
| 59689 15 16 2 0 0 0 | |
| 59690 15 30 1 0 0 0 | |
| 59691 16 17 1 0 0 0 | |
| 59692 16 23 1 0 0 0 | |
| 59693 17 18 2 0 0 0 | |
| 59694 17 21 1 0 0 0 | |
| 59695 18 31 1 0 0 0 | |
| 59696 19 32 1 0 0 0 | |
| 59697 19 33 1 0 0 0 | |
| 59698 20 34 1 0 0 0 | |
| 59699 20 35 1 0 0 0 | |
| 59700 21 22 1 0 0 0 | |
| 59701 22 36 1 0 0 0 | |
| 59702 22 37 1 0 0 0 | |
| 59703 22 38 1 0 0 0 | |
| 59704 23 24 1 0 0 0 | |
| 59705 24 39 1 0 0 0 | |
| 59706 24 40 1 0 0 0 | |
| 59707 24 41 1 0 0 0 | |
| 59708 M END | |
| 59709 > <Name> | |
| 59710 28-7 | |
| 59711 | |
| 59712 > <Family> | |
| 59713 J.1 | |
| 59714 | |
| 59715 > <PC_uM> | |
| 59716 2.600000 | |
| 59717 | |
| 59718 > <TG_uM> | |
| 59719 1.400000 | |
| 59720 | |
| 59721 > <RL_uM> | |
| 59722 2.100000 | |
| 59723 | |
| 59724 > <set> | |
| 59725 1 | |
| 59726 | |
| 59727 $$$$ | |
| 59728 28-8 | |
| 59729 Cerius2 12180216033D 1 1.00000 | |
| 59730 Structure written by MMmdl. | |
| 59731 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 59732 -6.1524 -0.6380 0.3035 N 0 0 0 0 0 0 | |
| 59733 -6.0956 -1.9630 0.1909 C 0 0 0 0 0 0 | |
| 59734 -4.9710 -2.6667 0.0969 N 0 0 0 0 0 0 | |
| 59735 -3.8221 -2.0085 0.1276 C 0 0 0 0 0 0 | |
| 59736 -3.7596 -0.6223 0.2399 C 0 0 0 0 0 0 | |
| 59737 -4.9917 0.0283 0.3073 C 0 0 0 0 0 0 | |
| 59738 -2.7114 -2.7452 0.0536 N 0 0 0 0 0 0 | |
| 59739 -1.5014 -2.1218 0.0916 C 0 0 0 0 0 0 | |
| 59740 -1.3236 -0.7506 0.1931 C 0 0 0 0 0 0 | |
| 59741 -2.4893 0.0048 0.2816 C 0 0 0 0 0 0 | |
| 59742 -0.0171 -0.0823 0.2658 C 0 0 0 0 0 0 | |
| 59743 1.1269 -0.5768 -0.2362 C 0 0 0 0 0 0 | |
| 59744 2.4221 0.1144 -0.1485 C 0 0 0 0 0 0 | |
| 59745 3.5836 -0.6445 0.0386 C 0 0 0 0 0 0 | |
| 59746 4.8423 -0.0317 0.1036 C 0 0 0 0 0 0 | |
| 59747 4.9568 1.3507 -0.0318 C 0 0 0 0 0 0 | |
| 59748 3.8037 2.1103 -0.2382 C 0 0 0 0 0 0 | |
| 59749 2.5463 1.4996 -0.3006 C 0 0 0 0 0 0 | |
| 59750 -5.0970 1.3998 0.4545 N 0 0 0 0 0 0 | |
| 59751 -7.2734 -2.6451 0.1724 N 0 0 0 0 0 0 | |
| 59752 6.1192 2.0695 0.0119 O 0 0 0 0 0 0 | |
| 59753 7.3203 1.3325 0.2353 C 0 0 0 0 0 0 | |
| 59754 -0.6523 -2.8009 0.0466 H 0 0 0 0 0 0 | |
| 59755 -2.4259 1.0868 0.3830 H 0 0 0 0 0 0 | |
| 59756 -0.0210 0.8845 0.7681 H 0 0 0 0 0 0 | |
| 59757 1.1560 -1.5431 -0.7364 H 0 0 0 0 0 0 | |
| 59758 3.5233 -1.7273 0.1445 H 0 0 0 0 0 0 | |
| 59759 5.7084 -0.6695 0.2594 H 0 0 0 0 0 0 | |
| 59760 3.8764 3.1904 -0.3564 H 0 0 0 0 0 0 | |
| 59761 1.6722 2.1232 -0.4797 H 0 0 0 0 0 0 | |
| 59762 -4.4501 1.9937 -0.0542 H 0 0 0 0 0 0 | |
| 59763 -6.0470 1.7569 0.5004 H 0 0 0 0 0 0 | |
| 59764 -7.2717 -3.6513 0.0921 H 0 0 0 0 0 0 | |
| 59765 -8.1439 -2.1394 0.2459 H 0 0 0 0 0 0 | |
| 59766 8.1508 2.0449 0.2436 H 0 0 0 0 0 0 | |
| 59767 7.5003 0.6194 -0.5758 H 0 0 0 0 0 0 | |
| 59768 7.2990 0.8315 1.2088 H 0 0 0 0 0 0 | |
| 59769 1 2 2 0 0 0 | |
| 59770 1 6 1 0 0 0 | |
| 59771 2 3 1 0 0 0 | |
| 59772 2 20 1 0 0 0 | |
| 59773 3 4 2 0 0 0 | |
| 59774 4 5 1 0 0 0 | |
| 59775 4 7 1 0 0 0 | |
| 59776 5 6 2 0 0 0 | |
| 59777 5 10 1 0 0 0 | |
| 59778 6 19 1 0 0 0 | |
| 59779 7 8 2 0 0 0 | |
| 59780 8 9 1 0 0 0 | |
| 59781 8 23 1 0 0 0 | |
| 59782 9 10 2 0 0 0 | |
| 59783 9 11 1 0 0 0 | |
| 59784 10 24 1 0 0 0 | |
| 59785 11 12 2 0 0 0 | |
| 59786 11 25 1 0 0 0 | |
| 59787 12 13 1 0 0 0 | |
| 59788 12 26 1 0 0 0 | |
| 59789 13 14 2 0 0 0 | |
| 59790 13 18 1 0 0 0 | |
| 59791 14 15 1 0 0 0 | |
| 59792 14 27 1 0 0 0 | |
| 59793 15 16 2 0 0 0 | |
| 59794 15 28 1 0 0 0 | |
| 59795 16 17 1 0 0 0 | |
| 59796 16 21 1 0 0 0 | |
| 59797 17 18 2 0 0 0 | |
| 59798 17 29 1 0 0 0 | |
| 59799 18 30 1 0 0 0 | |
| 59800 19 31 1 0 0 0 | |
| 59801 19 32 1 0 0 0 | |
| 59802 20 33 1 0 0 0 | |
| 59803 20 34 1 0 0 0 | |
| 59804 21 22 1 0 0 0 | |
| 59805 22 35 1 0 0 0 | |
| 59806 22 36 1 0 0 0 | |
| 59807 22 37 1 0 0 0 | |
| 59808 M END | |
| 59809 > <Name> | |
| 59810 28-8 | |
| 59811 | |
| 59812 > <Family> | |
| 59813 J.1 | |
| 59814 | |
| 59815 > <PC_uM> | |
| 59816 5.300000 | |
| 59817 | |
| 59818 > <TG_uM> | |
| 59819 1.500000 | |
| 59820 | |
| 59821 > <RL_uM> | |
| 59822 11.800000 | |
| 59823 | |
| 59824 > <set> | |
| 59825 2 | |
| 59826 | |
| 59827 $$$$ | |
| 59828 28-9 | |
| 59829 Cerius2 12180216033D 1 1.00000 | |
| 59830 Structure written by MMmdl. | |
| 59831 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 59832 -5.7557 -1.1022 0.9663 N 0 0 0 0 0 0 | |
| 59833 -5.7587 -2.3800 0.5937 C 0 0 0 0 0 0 | |
| 59834 -4.7190 -3.0155 0.0618 N 0 0 0 0 0 0 | |
| 59835 -3.5894 -2.3410 -0.0917 C 0 0 0 0 0 0 | |
| 59836 -3.4700 -1.0005 0.2655 C 0 0 0 0 0 0 | |
| 59837 -4.6241 -0.4124 0.7834 C 0 0 0 0 0 0 | |
| 59838 -2.5550 -3.0144 -0.6034 N 0 0 0 0 0 0 | |
| 59839 -1.3665 -2.3789 -0.7658 C 0 0 0 0 0 0 | |
| 59840 -1.1405 -1.0547 -0.4310 C 0 0 0 0 0 0 | |
| 59841 -2.2226 -0.3564 0.0920 C 0 0 0 0 0 0 | |
| 59842 0.2045 -0.4080 -0.6113 C 0 0 0 0 0 0 | |
| 59843 1.2264 -0.8815 0.4286 C 0 0 0 0 0 0 | |
| 59844 2.5514 -0.1696 0.2743 C 0 0 0 0 0 0 | |
| 59845 3.4231 -0.5352 -0.7594 C 0 0 0 0 0 0 | |
| 59846 4.6275 0.1426 -0.9262 C 0 0 0 0 0 0 | |
| 59847 4.9996 1.1516 -0.0324 C 0 0 0 0 0 0 | |
| 59848 4.1329 1.5434 0.9992 C 0 0 0 0 0 0 | |
| 59849 2.9102 0.8768 1.1456 C 0 0 0 0 0 0 | |
| 59850 -4.6578 0.9022 1.2123 N 0 0 0 0 0 0 | |
| 59851 -6.9089 -3.0835 0.7765 N 0 0 0 0 0 0 | |
| 59852 5.4634 -0.2451 -1.9421 O 0 0 0 0 0 0 | |
| 59853 5.2012 0.5417 -3.1099 C 0 0 0 0 0 0 | |
| 59854 4.5731 2.5750 1.7885 O 0 0 0 0 0 0 | |
| 59855 3.7500 2.9549 2.8898 C 0 0 0 0 0 0 | |
| 59856 6.1949 1.8089 -0.2093 O 0 0 0 0 0 0 | |
| 59857 7.2371 1.1038 0.4735 C 0 0 0 0 0 0 | |
| 59858 -0.5711 -2.9937 -1.1835 H 0 0 0 0 0 0 | |
| 59859 -2.1024 0.6870 0.3783 H 0 0 0 0 0 0 | |
| 59860 0.0970 0.6834 -0.5541 H 0 0 0 0 0 0 | |
| 59861 0.5629 -0.6169 -1.6276 H 0 0 0 0 0 0 | |
| 59862 1.3943 -1.9627 0.3415 H 0 0 0 0 0 0 | |
| 59863 0.8381 -0.7241 1.4432 H 0 0 0 0 0 0 | |
| 59864 3.1608 -1.3408 -1.4427 H 0 0 0 0 0 0 | |
| 59865 2.2114 1.1527 1.9326 H 0 0 0 0 0 0 | |
| 59866 -4.1567 1.6020 0.6743 H 0 0 0 0 0 0 | |
| 59867 -5.5546 1.2111 1.5761 H 0 0 0 0 0 0 | |
| 59868 -6.9543 -4.0566 0.5161 H 0 0 0 0 0 0 | |
| 59869 -7.7072 -2.6279 1.1935 H 0 0 0 0 0 0 | |
| 59870 5.8923 0.2179 -3.8924 H 0 0 0 0 0 0 | |
| 59871 5.3770 1.6067 -2.9203 H 0 0 0 0 0 0 | |
| 59872 4.1793 0.3814 -3.4702 H 0 0 0 0 0 0 | |
| 59873 4.2457 3.7856 3.4021 H 0 0 0 0 0 0 | |
| 59874 3.6481 2.1323 3.6056 H 0 0 0 0 0 0 | |
| 59875 2.7723 3.3117 2.5489 H 0 0 0 0 0 0 | |
| 59876 8.1724 1.6452 0.3032 H 0 0 0 0 0 0 | |
| 59877 7.3570 0.0893 0.0800 H 0 0 0 0 0 0 | |
| 59878 7.0507 1.0743 1.5524 H 0 0 0 0 0 0 | |
| 59879 1 2 2 0 0 0 | |
| 59880 1 6 1 0 0 0 | |
| 59881 2 3 1 0 0 0 | |
| 59882 2 20 1 0 0 0 | |
| 59883 3 4 2 0 0 0 | |
| 59884 4 5 1 0 0 0 | |
| 59885 4 7 1 0 0 0 | |
| 59886 5 6 2 0 0 0 | |
| 59887 5 10 1 0 0 0 | |
| 59888 6 19 1 0 0 0 | |
| 59889 7 8 2 0 0 0 | |
| 59890 8 9 1 0 0 0 | |
| 59891 8 27 1 0 0 0 | |
| 59892 9 10 2 0 0 0 | |
| 59893 9 11 1 0 0 0 | |
| 59894 10 28 1 0 0 0 | |
| 59895 11 12 1 0 0 0 | |
| 59896 11 29 1 0 0 0 | |
| 59897 11 30 1 0 0 0 | |
| 59898 12 13 1 0 0 0 | |
| 59899 12 31 1 0 0 0 | |
| 59900 12 32 1 0 0 0 | |
| 59901 13 14 2 0 0 0 | |
| 59902 13 18 1 0 0 0 | |
| 59903 14 15 1 0 0 0 | |
| 59904 14 33 1 0 0 0 | |
| 59905 15 16 2 0 0 0 | |
| 59906 15 21 1 0 0 0 | |
| 59907 16 17 1 0 0 0 | |
| 59908 16 25 1 0 0 0 | |
| 59909 17 18 2 0 0 0 | |
| 59910 17 23 1 0 0 0 | |
| 59911 18 34 1 0 0 0 | |
| 59912 19 35 1 0 0 0 | |
| 59913 19 36 1 0 0 0 | |
| 59914 20 37 1 0 0 0 | |
| 59915 20 38 1 0 0 0 | |
| 59916 21 22 1 0 0 0 | |
| 59917 22 39 1 0 0 0 | |
| 59918 22 40 1 0 0 0 | |
| 59919 22 41 1 0 0 0 | |
| 59920 23 24 1 0 0 0 | |
| 59921 24 42 1 0 0 0 | |
| 59922 24 43 1 0 0 0 | |
| 59923 24 44 1 0 0 0 | |
| 59924 25 26 1 0 0 0 | |
| 59925 26 45 1 0 0 0 | |
| 59926 26 46 1 0 0 0 | |
| 59927 26 47 1 0 0 0 | |
| 59928 M END | |
| 59929 > <Name> | |
| 59930 28-9 | |
| 59931 | |
| 59932 > <Family> | |
| 59933 J.1 | |
| 59934 | |
| 59935 > <PC_uM> | |
| 59936 5.000000 | |
| 59937 | |
| 59938 > <TG_uM> | |
| 59939 0.200000 | |
| 59940 | |
| 59941 > <RL_uM> | |
| 59942 1.140000 | |
| 59943 | |
| 59944 > <set> | |
| 59945 2 | |
| 59946 | |
| 59947 $$$$ | |
| 59948 28-10 | |
| 59949 Cerius2 12180216033D 1 1.00000 | |
| 59950 Structure written by MMmdl. | |
| 59951 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 59952 -5.8276 -1.0668 0.1469 N 0 0 0 0 0 0 | |
| 59953 -5.8585 -2.3419 -0.2330 C 0 0 0 0 0 0 | |
| 59954 -4.8193 -3.0103 -0.7251 N 0 0 0 0 0 0 | |
| 59955 -3.6654 -2.3701 -0.8384 C 0 0 0 0 0 0 | |
| 59956 -3.5150 -1.0353 -0.4713 C 0 0 0 0 0 0 | |
| 59957 -4.6681 -0.4131 0.0092 C 0 0 0 0 0 0 | |
| 59958 -2.6386 -3.0755 -1.3221 N 0 0 0 0 0 0 | |
| 59959 -1.4279 -2.4771 -1.4529 C 0 0 0 0 0 0 | |
| 59960 -1.1717 -1.1601 -1.1139 C 0 0 0 0 0 0 | |
| 59961 -2.2423 -0.4303 -0.6069 C 0 0 0 0 0 0 | |
| 59962 0.1975 -0.5561 -1.2680 C 0 0 0 0 0 0 | |
| 59963 1.1359 -0.9588 -0.1260 C 0 0 0 0 0 0 | |
| 59964 2.4929 -0.3073 -0.2573 C 0 0 0 0 0 0 | |
| 59965 3.4473 -0.8345 -1.1324 C 0 0 0 0 0 0 | |
| 59966 4.6959 -0.2242 -1.2741 C 0 0 0 0 0 0 | |
| 59967 5.0090 0.9228 -0.5388 C 0 0 0 0 0 0 | |
| 59968 4.0569 1.4585 0.3516 C 0 0 0 0 0 0 | |
| 59969 2.8047 0.8451 0.4796 C 0 0 0 0 0 0 | |
| 59970 -4.6762 0.9014 0.4395 N 0 0 0 0 0 0 | |
| 59971 -7.0387 -3.0081 -0.1078 N 0 0 0 0 0 0 | |
| 59972 4.4482 2.5790 1.0442 O 0 0 0 0 0 0 | |
| 59973 3.5338 3.1082 2.0013 C 0 0 0 0 0 0 | |
| 59974 6.2071 1.5906 -0.6120 O 0 0 0 0 0 0 | |
| 59975 7.1796 1.0868 -1.5248 C 0 0 0 0 0 0 | |
| 59976 -0.6418 -3.1166 -1.8522 H 0 0 0 0 0 0 | |
| 59977 -2.0968 0.6070 -0.3123 H 0 0 0 0 0 0 | |
| 59978 0.1127 0.5373 -1.3173 H 0 0 0 0 0 0 | |
| 59979 0.6149 -0.8626 -2.2365 H 0 0 0 0 0 0 | |
| 59980 1.2659 -2.0483 -0.1002 H 0 0 0 0 0 0 | |
| 59981 0.6910 -0.6929 0.8422 H 0 0 0 0 0 0 | |
| 59982 3.2257 -1.7288 -1.7148 H 0 0 0 0 0 0 | |
| 59983 5.3997 -0.6753 -1.9683 H 0 0 0 0 0 0 | |
| 59984 2.0479 1.2450 1.1500 H 0 0 0 0 0 0 | |
| 59985 -4.1339 1.5843 -0.0798 H 0 0 0 0 0 0 | |
| 59986 -5.5754 1.2414 0.7690 H 0 0 0 0 0 0 | |
| 59987 -7.1020 -3.9779 -0.3797 H 0 0 0 0 0 0 | |
| 59988 -7.8449 -2.5290 0.2658 H 0 0 0 0 0 0 | |
| 59989 4.0215 3.9549 2.4940 H 0 0 0 0 0 0 | |
| 59990 3.2945 2.3684 2.7722 H 0 0 0 0 0 0 | |
| 59991 2.6293 3.4818 1.5108 H 0 0 0 0 0 0 | |
| 59992 8.0503 1.7480 -1.4806 H 0 0 0 0 0 0 | |
| 59993 6.8019 1.1028 -2.5522 H 0 0 0 0 0 0 | |
| 59994 7.5068 0.0830 -1.2349 H 0 0 0 0 0 0 | |
| 59995 1 2 2 0 0 0 | |
| 59996 1 6 1 0 0 0 | |
| 59997 2 3 1 0 0 0 | |
| 59998 2 20 1 0 0 0 | |
| 59999 3 4 2 0 0 0 | |
| 60000 4 5 1 0 0 0 | |
| 60001 4 7 1 0 0 0 | |
| 60002 5 6 2 0 0 0 | |
| 60003 5 10 1 0 0 0 | |
| 60004 6 19 1 0 0 0 | |
| 60005 7 8 2 0 0 0 | |
| 60006 8 9 1 0 0 0 | |
| 60007 8 25 1 0 0 0 | |
| 60008 9 10 2 0 0 0 | |
| 60009 9 11 1 0 0 0 | |
| 60010 10 26 1 0 0 0 | |
| 60011 11 12 1 0 0 0 | |
| 60012 11 27 1 0 0 0 | |
| 60013 11 28 1 0 0 0 | |
| 60014 12 13 1 0 0 0 | |
| 60015 12 29 1 0 0 0 | |
| 60016 12 30 1 0 0 0 | |
| 60017 13 14 2 0 0 0 | |
| 60018 13 18 1 0 0 0 | |
| 60019 14 15 1 0 0 0 | |
| 60020 14 31 1 0 0 0 | |
| 60021 15 16 2 0 0 0 | |
| 60022 15 32 1 0 0 0 | |
| 60023 16 17 1 0 0 0 | |
| 60024 16 23 1 0 0 0 | |
| 60025 17 18 2 0 0 0 | |
| 60026 17 21 1 0 0 0 | |
| 60027 18 33 1 0 0 0 | |
| 60028 19 34 1 0 0 0 | |
| 60029 19 35 1 0 0 0 | |
| 60030 20 36 1 0 0 0 | |
| 60031 20 37 1 0 0 0 | |
| 60032 21 22 1 0 0 0 | |
| 60033 22 38 1 0 0 0 | |
| 60034 22 39 1 0 0 0 | |
| 60035 22 40 1 0 0 0 | |
| 60036 23 24 1 0 0 0 | |
| 60037 24 41 1 0 0 0 | |
| 60038 24 42 1 0 0 0 | |
| 60039 24 43 1 0 0 0 | |
| 60040 M END | |
| 60041 > <Name> | |
| 60042 28-10 | |
| 60043 | |
| 60044 > <Family> | |
| 60045 J.1 | |
| 60046 | |
| 60047 > <PC_uM> | |
| 60048 1.400000 | |
| 60049 | |
| 60050 > <TG_uM> | |
| 60051 0.200000 | |
| 60052 | |
| 60053 > <RL_uM> | |
| 60054 0.610000 | |
| 60055 | |
| 60056 > <set> | |
| 60057 0 | |
| 60058 | |
| 60059 $$$$ | |
| 60060 28-11 | |
| 60061 Cerius2 12180216033D 1 1.00000 | |
| 60062 Structure written by MMmdl. | |
| 60063 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 60064 -5.7987 -0.2449 0.7874 N 0 0 0 0 0 0 | |
| 60065 -5.8431 -1.4833 0.3011 C 0 0 0 0 0 0 | |
| 60066 -4.8200 -2.1076 -0.2753 N 0 0 0 0 0 0 | |
| 60067 -3.6675 -1.4612 -0.3650 C 0 0 0 0 0 0 | |
| 60068 -3.5039 -0.1627 0.1111 C 0 0 0 0 0 0 | |
| 60069 -4.6414 0.4177 0.6735 C 0 0 0 0 0 0 | |
| 60070 -2.6566 -2.1231 -0.9353 N 0 0 0 0 0 0 | |
| 60071 -1.4472 -1.5173 -1.0443 C 0 0 0 0 0 0 | |
| 60072 -1.1791 -0.2349 -0.5990 C 0 0 0 0 0 0 | |
| 60073 -2.2337 0.4504 -0.0043 C 0 0 0 0 0 0 | |
| 60074 0.1899 0.3747 -0.7264 C 0 0 0 0 0 0 | |
| 60075 1.1191 -0.0639 0.4092 C 0 0 0 0 0 0 | |
| 60076 2.4810 0.5780 0.2984 C 0 0 0 0 0 0 | |
| 60077 3.4596 0.0300 -0.5398 C 0 0 0 0 0 0 | |
| 60078 4.7171 0.6326 -0.6592 C 0 0 0 0 0 0 | |
| 60079 5.0099 1.7928 0.0568 C 0 0 0 0 0 0 | |
| 60080 4.0343 2.3429 0.8916 C 0 0 0 0 0 0 | |
| 60081 2.7776 1.7443 1.0113 C 0 0 0 0 0 0 | |
| 60082 -4.6322 1.6913 1.2136 N 0 0 0 0 0 0 | |
| 60083 -7.0205 -2.1586 0.4018 N 0 0 0 0 0 0 | |
| 60084 6.1941 2.4769 0.0289 O 0 0 0 0 0 0 | |
| 60085 7.2084 1.9681 -0.8360 C 0 0 0 0 0 0 | |
| 60086 -0.6729 -2.1205 -1.5160 H 0 0 0 0 0 0 | |
| 60087 -2.0760 1.4578 0.3761 H 0 0 0 0 0 0 | |
| 60088 0.1022 1.4694 -0.7434 H 0 0 0 0 0 0 | |
| 60089 0.6155 0.0989 -1.7003 H 0 0 0 0 0 0 | |
| 60090 1.2368 -1.1556 0.4113 H 0 0 0 0 0 0 | |
| 60091 0.6752 0.1853 1.3823 H 0 0 0 0 0 0 | |
| 60092 3.2502 -0.8741 -1.1108 H 0 0 0 0 0 0 | |
| 60093 5.4414 0.1667 -1.3219 H 0 0 0 0 0 0 | |
| 60094 4.2485 3.2494 1.4557 H 0 0 0 0 0 0 | |
| 60095 2.0335 2.1976 1.6649 H 0 0 0 0 0 0 | |
| 60096 -4.1023 2.4149 0.7384 H 0 0 0 0 0 0 | |
| 60097 -5.5195 2.0037 1.5975 H 0 0 0 0 0 0 | |
| 60098 -7.0919 -3.1009 0.0471 H 0 0 0 0 0 0 | |
| 60099 -7.8165 -1.7122 0.8331 H 0 0 0 0 0 0 | |
| 60100 8.0776 2.6274 -0.7525 H 0 0 0 0 0 0 | |
| 60101 6.8777 1.9815 -1.8798 H 0 0 0 0 0 0 | |
| 60102 7.5194 0.9642 -0.5290 H 0 0 0 0 0 0 | |
| 60103 1 2 2 0 0 0 | |
| 60104 1 6 1 0 0 0 | |
| 60105 2 3 1 0 0 0 | |
| 60106 2 20 1 0 0 0 | |
| 60107 3 4 2 0 0 0 | |
| 60108 4 5 1 0 0 0 | |
| 60109 4 7 1 0 0 0 | |
| 60110 5 6 2 0 0 0 | |
| 60111 5 10 1 0 0 0 | |
| 60112 6 19 1 0 0 0 | |
| 60113 7 8 2 0 0 0 | |
| 60114 8 9 1 0 0 0 | |
| 60115 8 23 1 0 0 0 | |
| 60116 9 10 2 0 0 0 | |
| 60117 9 11 1 0 0 0 | |
| 60118 10 24 1 0 0 0 | |
| 60119 11 12 1 0 0 0 | |
| 60120 11 25 1 0 0 0 | |
| 60121 11 26 1 0 0 0 | |
| 60122 12 13 1 0 0 0 | |
| 60123 12 27 1 0 0 0 | |
| 60124 12 28 1 0 0 0 | |
| 60125 13 14 2 0 0 0 | |
| 60126 13 18 1 0 0 0 | |
| 60127 14 15 1 0 0 0 | |
| 60128 14 29 1 0 0 0 | |
| 60129 15 16 2 0 0 0 | |
| 60130 15 30 1 0 0 0 | |
| 60131 16 17 1 0 0 0 | |
| 60132 16 21 1 0 0 0 | |
| 60133 17 18 2 0 0 0 | |
| 60134 17 31 1 0 0 0 | |
| 60135 18 32 1 0 0 0 | |
| 60136 19 33 1 0 0 0 | |
| 60137 19 34 1 0 0 0 | |
| 60138 20 35 1 0 0 0 | |
| 60139 20 36 1 0 0 0 | |
| 60140 21 22 1 0 0 0 | |
| 60141 22 37 1 0 0 0 | |
| 60142 22 38 1 0 0 0 | |
| 60143 22 39 1 0 0 0 | |
| 60144 M END | |
| 60145 > <Name> | |
| 60146 28-11 | |
| 60147 | |
| 60148 > <Family> | |
| 60149 J.1 | |
| 60150 | |
| 60151 > <PC_uM> | |
| 60152 0.290000 | |
| 60153 | |
| 60154 > <TG_uM> | |
| 60155 0.250000 | |
| 60156 | |
| 60157 > <RL_uM> | |
| 60158 0.260000 | |
| 60159 | |
| 60160 > <set> | |
| 60161 1 | |
| 60162 | |
| 60163 $$$$ | |
| 60164 29-2-piritrexim | |
| 60165 Cerius2 12180216033D 1 1.00000 | |
| 60166 Structure written by MMmdl. | |
| 60167 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 60168 -4.3845 -0.4969 3.4102 N 0 0 0 0 0 0 | |
| 60169 -4.4306 -1.7845 3.1041 C 0 0 0 0 0 0 | |
| 60170 -3.3855 -2.4884 2.6985 N 0 0 0 0 0 0 | |
| 60171 -2.2179 -1.8763 2.5938 C 0 0 0 0 0 0 | |
| 60172 -2.0153 -0.5227 2.8877 C 0 0 0 0 0 0 | |
| 60173 -3.2006 0.1268 3.3019 C 0 0 0 0 0 0 | |
| 60174 -1.2356 -2.6691 2.1796 N 0 0 0 0 0 0 | |
| 60175 0.0057 -2.1612 2.0278 C 0 0 0 0 0 0 | |
| 60176 0.3522 -0.8431 2.2789 C 0 0 0 0 0 0 | |
| 60177 -0.6743 0.0083 2.7315 C 0 0 0 0 0 0 | |
| 60178 1.7924 -0.4241 2.0501 C 0 0 0 0 0 0 | |
| 60179 -3.2581 1.4705 3.6433 N 0 0 0 0 0 0 | |
| 60180 -5.6263 -2.4247 3.2153 N 0 0 0 0 0 0 | |
| 60181 -0.3749 1.4546 3.0427 C 0 0 0 0 0 0 | |
| 60182 2.0473 0.4616 0.8400 C 0 0 0 0 0 0 | |
| 60183 1.3503 0.2433 -0.3660 C 0 0 0 0 0 0 | |
| 60184 1.5854 1.0258 -1.4990 C 0 0 0 0 0 0 | |
| 60185 2.5486 2.0267 -1.4403 C 0 0 0 0 0 0 | |
| 60186 3.2734 2.2407 -0.2617 C 0 0 0 0 0 0 | |
| 60187 3.0377 1.4628 0.8764 C 0 0 0 0 0 0 | |
| 60188 3.7158 1.6026 2.0594 O 0 0 0 0 0 0 | |
| 60189 4.7775 2.5546 2.1017 C 0 0 0 0 0 0 | |
| 60190 0.8178 0.7096 -2.5856 O 0 0 0 0 0 0 | |
| 60191 0.9748 1.5311 -3.7416 C 0 0 0 0 0 0 | |
| 60192 0.7464 -2.8787 1.6767 H 0 0 0 0 0 0 | |
| 60193 2.4268 -1.3134 1.9328 H 0 0 0 0 0 0 | |
| 60194 2.1398 0.0511 2.9753 H 0 0 0 0 0 0 | |
| 60195 -2.7394 1.7209 4.4815 H 0 0 0 0 0 0 | |
| 60196 -3.0416 2.1139 2.8860 H 0 0 0 0 0 0 | |
| 60197 -5.6931 -3.4085 2.9988 H 0 0 0 0 0 0 | |
| 60198 -6.4383 -1.9167 3.5338 H 0 0 0 0 0 0 | |
| 60199 0.6813 1.7119 2.9479 H 0 0 0 0 0 0 | |
| 60200 -0.6377 1.6818 4.0799 H 0 0 0 0 0 0 | |
| 60201 -0.9176 2.1101 2.3552 H 0 0 0 0 0 0 | |
| 60202 0.6057 -0.5488 -0.4335 H 0 0 0 0 0 0 | |
| 60203 2.7751 2.6597 -2.2940 H 0 0 0 0 0 0 | |
| 60204 4.0213 3.0295 -0.2723 H 0 0 0 0 0 0 | |
| 60205 5.2229 2.5111 3.1003 H 0 0 0 0 0 0 | |
| 60206 4.4007 3.5711 1.9486 H 0 0 0 0 0 0 | |
| 60207 5.5589 2.3036 1.3769 H 0 0 0 0 0 0 | |
| 60208 0.2679 1.1780 -4.4979 H 0 0 0 0 0 0 | |
| 60209 1.9839 1.4355 -4.1549 H 0 0 0 0 0 0 | |
| 60210 0.7318 2.5752 -3.5188 H 0 0 0 0 0 0 | |
| 60211 1 2 2 0 0 0 | |
| 60212 1 6 1 0 0 0 | |
| 60213 2 3 1 0 0 0 | |
| 60214 2 13 1 0 0 0 | |
| 60215 3 4 2 0 0 0 | |
| 60216 4 5 1 0 0 0 | |
| 60217 4 7 1 0 0 0 | |
| 60218 5 6 2 0 0 0 | |
| 60219 5 10 1 0 0 0 | |
| 60220 6 12 1 0 0 0 | |
| 60221 7 8 2 0 0 0 | |
| 60222 8 9 1 0 0 0 | |
| 60223 8 25 1 0 0 0 | |
| 60224 9 10 2 0 0 0 | |
| 60225 9 11 1 0 0 0 | |
| 60226 10 14 1 0 0 0 | |
| 60227 11 15 1 0 0 0 | |
| 60228 11 26 1 0 0 0 | |
| 60229 11 27 1 0 0 0 | |
| 60230 12 28 1 0 0 0 | |
| 60231 12 29 1 0 0 0 | |
| 60232 13 30 1 0 0 0 | |
| 60233 13 31 1 0 0 0 | |
| 60234 14 32 1 0 0 0 | |
| 60235 14 33 1 0 0 0 | |
| 60236 14 34 1 0 0 0 | |
| 60237 15 16 2 0 0 0 | |
| 60238 15 20 1 0 0 0 | |
| 60239 16 17 1 0 0 0 | |
| 60240 16 35 1 0 0 0 | |
| 60241 17 18 2 0 0 0 | |
| 60242 17 23 1 0 0 0 | |
| 60243 18 19 1 0 0 0 | |
| 60244 18 36 1 0 0 0 | |
| 60245 19 20 2 0 0 0 | |
| 60246 19 37 1 0 0 0 | |
| 60247 20 21 1 0 0 0 | |
| 60248 21 22 1 0 0 0 | |
| 60249 22 38 1 0 0 0 | |
| 60250 22 39 1 0 0 0 | |
| 60251 22 40 1 0 0 0 | |
| 60252 23 24 1 0 0 0 | |
| 60253 24 41 1 0 0 0 | |
| 60254 24 42 1 0 0 0 | |
| 60255 24 43 1 0 0 0 | |
| 60256 M END | |
| 60257 > <Name> | |
| 60258 29-2-piritrexim | |
| 60259 | |
| 60260 > <Family> | |
| 60261 J.1 | |
| 60262 | |
| 60263 > <PC_uM> | |
| 60264 0.031000 | |
| 60265 | |
| 60266 > <TG_uM> | |
| 60267 0.017000 | |
| 60268 | |
| 60269 > <RL_uM> | |
| 60270 0.001500 | |
| 60271 | |
| 60272 > <set> | |
| 60273 2 | |
| 60274 | |
| 60275 $$$$ | |
| 60276 26-4 | |
| 60277 Cerius2 12180216033D 1 1.00000 | |
| 60278 Structure written by MMmdl. | |
| 60279 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 60280 -5.5670 -0.6330 0.7104 N 0 0 0 0 0 0 | |
| 60281 -5.4536 -1.8945 0.3244 C 0 0 0 0 0 0 | |
| 60282 -4.2994 -2.4927 0.0760 N 0 0 0 0 0 0 | |
| 60283 -3.1866 -1.7924 0.2153 C 0 0 0 0 0 0 | |
| 60284 -3.1497 -0.4512 0.6062 C 0 0 0 0 0 0 | |
| 60285 -4.4374 0.0778 0.8545 C 0 0 0 0 0 0 | |
| 60286 -2.0846 -2.4818 -0.0543 N 0 0 0 0 0 0 | |
| 60287 -0.8774 -1.8849 0.0640 C 0 0 0 0 0 0 | |
| 60288 -0.6800 -0.5708 0.4528 C 0 0 0 0 0 0 | |
| 60289 -1.8481 0.1846 0.7035 C 0 0 0 0 0 0 | |
| 60290 0.7102 0.0312 0.5647 C 0 0 0 0 0 0 | |
| 60291 -4.6626 1.3827 1.2677 N 0 0 0 0 0 0 | |
| 60292 -6.5943 -2.6208 0.1751 N 0 0 0 0 0 0 | |
| 60293 -1.7383 1.6460 1.0741 C 0 0 0 0 0 0 | |
| 60294 1.9315 -0.9071 0.4738 C 0 0 0 0 0 0 | |
| 60295 2.1171 -1.7968 1.7268 C 0 0 0 0 0 0 | |
| 60296 3.0079 -1.0195 2.7058 C 0 0 0 0 0 0 | |
| 60297 3.8273 -0.1994 1.7607 C 0 0 0 0 0 0 | |
| 60298 3.2267 -0.1300 0.5005 C 0 0 0 0 0 0 | |
| 60299 5.0043 0.4778 2.0290 C 0 0 0 0 0 0 | |
| 60300 5.5943 1.2348 1.0087 C 0 0 0 0 0 0 | |
| 60301 5.0079 1.3113 -0.2668 C 0 0 0 0 0 0 | |
| 60302 3.8204 0.6007 -0.5205 C 0 0 0 0 0 0 | |
| 60303 5.5019 2.0506 -1.3114 O 0 0 0 0 0 0 | |
| 60304 6.7035 2.7826 -1.0799 C 0 0 0 0 0 0 | |
| 60305 3.1912 0.6713 -1.7359 O 0 0 0 0 0 0 | |
| 60306 3.7802 -0.2603 -2.6502 C 0 0 0 0 0 0 | |
| 60307 -0.0492 -2.5465 -0.1786 H 0 0 0 0 0 0 | |
| 60308 0.7714 0.5680 1.5208 H 0 0 0 0 0 0 | |
| 60309 0.7924 0.7804 -0.2341 H 0 0 0 0 0 0 | |
| 60310 -4.4399 2.0950 0.5769 H 0 0 0 0 0 0 | |
| 60311 -4.2578 1.6231 2.1692 H 0 0 0 0 0 0 | |
| 60312 -6.5422 -3.5853 -0.1179 H 0 0 0 0 0 0 | |
| 60313 -7.4885 -2.1896 0.3579 H 0 0 0 0 0 0 | |
| 60314 -0.7240 2.0431 0.9956 H 0 0 0 0 0 0 | |
| 60315 -2.0595 1.7991 2.1084 H 0 0 0 0 0 0 | |
| 60316 -2.3342 2.2568 0.3902 H 0 0 0 0 0 0 | |
| 60317 1.8943 -1.5285 -0.4275 H 0 0 0 0 0 0 | |
| 60318 2.6421 -2.7158 1.4285 H 0 0 0 0 0 0 | |
| 60319 1.1771 -2.1086 2.1924 H 0 0 0 0 0 0 | |
| 60320 3.6183 -1.6950 3.3115 H 0 0 0 0 0 0 | |
| 60321 2.4127 -0.3680 3.3537 H 0 0 0 0 0 0 | |
| 60322 5.4630 0.4346 3.0142 H 0 0 0 0 0 0 | |
| 60323 6.5134 1.7642 1.2478 H 0 0 0 0 0 0 | |
| 60324 6.9562 3.3074 -2.0063 H 0 0 0 0 0 0 | |
| 60325 7.5339 2.1103 -0.8407 H 0 0 0 0 0 0 | |
| 60326 6.5611 3.5358 -0.2982 H 0 0 0 0 0 0 | |
| 60327 3.1868 -0.2441 -3.5692 H 0 0 0 0 0 0 | |
| 60328 3.7579 -1.2802 -2.2501 H 0 0 0 0 0 0 | |
| 60329 4.8058 0.0261 -2.9042 H 0 0 0 0 0 0 | |
| 60330 1 2 2 0 0 0 | |
| 60331 1 6 1 0 0 0 | |
| 60332 2 3 1 0 0 0 | |
| 60333 2 13 1 0 0 0 | |
| 60334 3 4 2 0 0 0 | |
| 60335 4 5 1 0 0 0 | |
| 60336 4 7 1 0 0 0 | |
| 60337 5 6 2 0 0 0 | |
| 60338 5 10 1 0 0 0 | |
| 60339 6 12 1 0 0 0 | |
| 60340 7 8 2 0 0 0 | |
| 60341 8 9 1 0 0 0 | |
| 60342 8 28 1 0 0 0 | |
| 60343 9 10 2 0 0 0 | |
| 60344 9 11 1 0 0 0 | |
| 60345 10 14 1 0 0 0 | |
| 60346 11 15 1 0 0 0 | |
| 60347 11 29 1 0 0 0 | |
| 60348 11 30 1 0 0 0 | |
| 60349 12 31 1 0 0 0 | |
| 60350 12 32 1 0 0 0 | |
| 60351 13 33 1 0 0 0 | |
| 60352 13 34 1 0 0 0 | |
| 60353 14 35 1 0 0 0 | |
| 60354 14 36 1 0 0 0 | |
| 60355 14 37 1 0 0 0 | |
| 60356 15 16 1 0 0 0 | |
| 60357 15 19 1 0 0 0 | |
| 60358 15 38 1 0 0 0 | |
| 60359 16 17 1 0 0 0 | |
| 60360 16 39 1 0 0 0 | |
| 60361 16 40 1 0 0 0 | |
| 60362 17 18 1 0 0 0 | |
| 60363 17 41 1 0 0 0 | |
| 60364 17 42 1 0 0 0 | |
| 60365 18 19 2 0 0 0 | |
| 60366 18 20 1 0 0 0 | |
| 60367 19 23 1 0 0 0 | |
| 60368 20 21 2 0 0 0 | |
| 60369 20 43 1 0 0 0 | |
| 60370 21 22 1 0 0 0 | |
| 60371 21 44 1 0 0 0 | |
| 60372 22 23 2 0 0 0 | |
| 60373 22 24 1 0 0 0 | |
| 60374 23 26 1 0 0 0 | |
| 60375 24 25 1 0 0 0 | |
| 60376 25 45 1 0 0 0 | |
| 60377 25 46 1 0 0 0 | |
| 60378 25 47 1 0 0 0 | |
| 60379 26 27 1 0 0 0 | |
| 60380 27 48 1 0 0 0 | |
| 60381 27 49 1 0 0 0 | |
| 60382 27 50 1 0 0 0 | |
| 60383 M END | |
| 60384 > <Name> | |
| 60385 26-4 | |
| 60386 | |
| 60387 > <Family> | |
| 60388 J.2 | |
| 60389 | |
| 60390 > <PC_uM> | |
| 60391 0.410000 | |
| 60392 | |
| 60393 > <TG_uM> | |
| 60394 0.049000 | |
| 60395 | |
| 60396 > <RL_uM> | |
| 60397 0.230000 | |
| 60398 | |
| 60399 > <set> | |
| 60400 1 | |
| 60401 | |
| 60402 $$$$ | |
| 60403 26-5 | |
| 60404 Cerius2 12180216033D 1 1.00000 | |
| 60405 Structure written by MMmdl. | |
| 60406 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 60407 -5.3351 -1.8961 1.8709 N 0 0 0 0 0 0 | |
| 60408 -5.0765 -3.1881 1.7383 C 0 0 0 0 0 0 | |
| 60409 -3.8613 -3.6894 1.5838 N 0 0 0 0 0 0 | |
| 60410 -2.8360 -2.8551 1.5594 C 0 0 0 0 0 0 | |
| 60411 -2.9548 -1.4661 1.6879 C 0 0 0 0 0 0 | |
| 60412 -4.2955 -1.0473 1.8463 C 0 0 0 0 0 0 | |
| 60413 -1.6626 -3.4571 1.3998 N 0 0 0 0 0 0 | |
| 60414 -0.5375 -2.7130 1.3576 C 0 0 0 0 0 0 | |
| 60415 -0.5035 -1.3329 1.4725 C 0 0 0 0 0 0 | |
| 60416 -1.7378 -0.6777 1.6432 C 0 0 0 0 0 0 | |
| 60417 0.8408 -0.6399 1.3945 C 0 0 0 0 0 0 | |
| 60418 -4.6709 0.2803 1.9915 N 0 0 0 0 0 0 | |
| 60419 -6.1258 -4.0538 1.7625 N 0 0 0 0 0 0 | |
| 60420 -1.7876 0.8244 1.7826 C 0 0 0 0 0 0 | |
| 60421 1.1215 0.0015 0.0244 C 0 0 0 0 0 0 | |
| 60422 1.4346 -1.0141 -1.0661 C 0 0 0 0 0 0 | |
| 60423 2.6540 -0.8518 -1.6037 C 0 0 0 0 0 0 | |
| 60424 3.2788 0.2802 -0.9446 C 0 0 0 0 0 0 | |
| 60425 2.4025 0.8008 0.0143 C 0 0 0 0 0 0 | |
| 60426 4.5261 0.8422 -1.1542 C 0 0 0 0 0 0 | |
| 60427 4.9013 1.9532 -0.3885 C 0 0 0 0 0 0 | |
| 60428 4.0158 2.4787 0.5692 C 0 0 0 0 0 0 | |
| 60429 2.7551 1.9036 0.7742 C 0 0 0 0 0 0 | |
| 60430 6.1519 2.4378 -0.6677 O 0 0 0 0 0 0 | |
| 60431 6.5860 3.5694 0.0852 C 0 0 0 0 0 0 | |
| 60432 0.3782 -3.2873 1.2197 H 0 0 0 0 0 0 | |
| 60433 1.6367 -1.3582 1.6408 H 0 0 0 0 0 0 | |
| 60434 0.9002 0.1031 2.1997 H 0 0 0 0 0 0 | |
| 60435 -4.3372 0.7293 2.8408 H 0 0 0 0 0 0 | |
| 60436 -4.4862 0.8685 1.1827 H 0 0 0 0 0 0 | |
| 60437 -5.9630 -5.0451 1.6643 H 0 0 0 0 0 0 | |
| 60438 -7.0636 -3.6988 1.8794 H 0 0 0 0 0 0 | |
| 60439 -0.8062 1.3007 1.7394 H 0 0 0 0 0 0 | |
| 60440 -2.2125 1.1014 2.7517 H 0 0 0 0 0 0 | |
| 60441 -2.3700 1.2616 0.9665 H 0 0 0 0 0 0 | |
| 60442 0.2938 0.6381 -0.3093 H 0 0 0 0 0 0 | |
| 60443 0.7304 -1.7741 -1.3800 H 0 0 0 0 0 0 | |
| 60444 3.1062 -1.4336 -2.3925 H 0 0 0 0 0 0 | |
| 60445 5.2010 0.4313 -1.8999 H 0 0 0 0 0 0 | |
| 60446 4.2784 3.3425 1.1752 H 0 0 0 0 0 0 | |
| 60447 2.0755 2.3206 1.5129 H 0 0 0 0 0 0 | |
| 60448 7.5940 3.8270 -0.2537 H 0 0 0 0 0 0 | |
| 60449 6.6429 3.3333 1.1528 H 0 0 0 0 0 0 | |
| 60450 5.9408 4.4348 -0.0982 H 0 0 0 0 0 0 | |
| 60451 1 2 2 0 0 0 | |
| 60452 1 6 1 0 0 0 | |
| 60453 2 3 1 0 0 0 | |
| 60454 2 13 1 0 0 0 | |
| 60455 3 4 2 0 0 0 | |
| 60456 4 5 1 0 0 0 | |
| 60457 4 7 1 0 0 0 | |
| 60458 5 6 2 0 0 0 | |
| 60459 5 10 1 0 0 0 | |
| 60460 6 12 1 0 0 0 | |
| 60461 7 8 2 0 0 0 | |
| 60462 8 9 1 0 0 0 | |
| 60463 8 26 1 0 0 0 | |
| 60464 9 10 2 0 0 0 | |
| 60465 9 11 1 0 0 0 | |
| 60466 10 14 1 0 0 0 | |
| 60467 11 15 1 0 0 0 | |
| 60468 11 27 1 0 0 0 | |
| 60469 11 28 1 0 0 0 | |
| 60470 12 29 1 0 0 0 | |
| 60471 12 30 1 0 0 0 | |
| 60472 13 31 1 0 0 0 | |
| 60473 13 32 1 0 0 0 | |
| 60474 14 33 1 0 0 0 | |
| 60475 14 34 1 0 0 0 | |
| 60476 14 35 1 0 0 0 | |
| 60477 15 16 1 0 0 0 | |
| 60478 15 19 1 0 0 0 | |
| 60479 15 36 1 0 0 0 | |
| 60480 16 17 2 0 0 0 | |
| 60481 16 37 1 0 0 0 | |
| 60482 17 18 1 0 0 0 | |
| 60483 17 38 1 0 0 0 | |
| 60484 18 19 2 0 0 0 | |
| 60485 18 20 1 0 0 0 | |
| 60486 19 23 1 0 0 0 | |
| 60487 20 21 2 0 0 0 | |
| 60488 20 39 1 0 0 0 | |
| 60489 21 22 1 0 0 0 | |
| 60490 21 24 1 0 0 0 | |
| 60491 22 23 2 0 0 0 | |
| 60492 22 40 1 0 0 0 | |
| 60493 23 41 1 0 0 0 | |
| 60494 24 25 1 0 0 0 | |
| 60495 25 42 1 0 0 0 | |
| 60496 25 43 1 0 0 0 | |
| 60497 25 44 1 0 0 0 | |
| 60498 M END | |
| 60499 > <Name> | |
| 60500 26-5 | |
| 60501 | |
| 60502 > <Family> | |
| 60503 J.2 | |
| 60504 | |
| 60505 > <PC_uM> | |
| 60506 0.570000 | |
| 60507 | |
| 60508 > <TG_uM> | |
| 60509 0.077000 | |
| 60510 | |
| 60511 > <RL_uM> | |
| 60512 0.470000 | |
| 60513 | |
| 60514 > <set> | |
| 60515 2 | |
| 60516 | |
| 60517 $$$$ | |
| 60518 26-6 | |
| 60519 Cerius2 12180216033D 1 1.00000 | |
| 60520 Structure written by MMmdl. | |
| 60521 52 55 0 0 0 0 0 0 0 0999 V2000 | |
| 60522 -3.3494 2.3046 1.0444 N 0 0 0 0 0 0 | |
| 60523 -3.5483 1.7181 -0.1254 C 0 0 0 0 0 0 | |
| 60524 -2.5779 1.3767 -0.9574 N 0 0 0 0 0 0 | |
| 60525 -1.3295 1.6309 -0.6043 C 0 0 0 0 0 0 | |
| 60526 -0.9637 2.2421 0.6004 C 0 0 0 0 0 0 | |
| 60527 -2.0823 2.5648 1.4035 C 0 0 0 0 0 0 | |
| 60528 -0.4354 1.2601 -1.5112 N 0 0 0 0 0 0 | |
| 60529 0.8773 1.4563 -1.2626 C 0 0 0 0 0 0 | |
| 60530 1.3953 2.0265 -0.1084 C 0 0 0 0 0 0 | |
| 60531 0.4535 2.4562 0.8494 C 0 0 0 0 0 0 | |
| 60532 2.8987 2.1743 -0.0031 C 0 0 0 0 0 0 | |
| 60533 -1.9844 3.1774 2.6439 N 0 0 0 0 0 0 | |
| 60534 -4.8303 1.4525 -0.4959 N 0 0 0 0 0 0 | |
| 60535 0.9009 3.1464 2.1153 C 0 0 0 0 0 0 | |
| 60536 3.6905 1.0345 0.4735 N 0 0 0 0 0 0 | |
| 60537 3.5101 0.6193 1.8641 C 0 0 0 0 0 0 | |
| 60538 2.3263 -0.3221 2.1311 C 0 0 0 0 0 0 | |
| 60539 2.0632 -1.3035 1.0144 C 0 0 0 0 0 0 | |
| 60540 2.7237 -1.1731 -0.2187 C 0 0 0 0 0 0 | |
| 60541 3.7833 -0.1154 -0.4295 C 0 0 0 0 0 0 | |
| 60542 1.1093 -2.3214 1.2003 C 0 0 0 0 0 0 | |
| 60543 0.8125 -3.2184 0.1715 C 0 0 0 0 0 0 | |
| 60544 1.4718 -3.0737 -1.0567 C 0 0 0 0 0 0 | |
| 60545 2.4360 -2.0806 -1.2460 C 0 0 0 0 0 0 | |
| 60546 1.2145 -3.9663 -2.0695 O 0 0 0 0 0 0 | |
| 60547 0.4439 -3.3379 -3.1000 C 0 0 0 0 0 0 | |
| 60548 -0.0940 -4.2431 0.2526 O 0 0 0 0 0 0 | |
| 60549 -0.7541 -4.4281 1.5028 C 0 0 0 0 0 0 | |
| 60550 1.5344 1.1271 -2.0667 H 0 0 0 0 0 0 | |
| 60551 3.1561 3.0566 0.5917 H 0 0 0 0 0 0 | |
| 60552 3.2756 2.4568 -0.9973 H 0 0 0 0 0 0 | |
| 60553 -1.6085 4.1219 2.6295 H 0 0 0 0 0 0 | |
| 60554 -1.5281 2.6219 3.3628 H 0 0 0 0 0 0 | |
| 60555 -5.0160 1.0100 -1.3837 H 0 0 0 0 0 0 | |
| 60556 -5.5903 1.7064 0.1181 H 0 0 0 0 0 0 | |
| 60557 1.9819 3.2455 2.2081 H 0 0 0 0 0 0 | |
| 60558 0.5815 2.5775 2.9930 H 0 0 0 0 0 0 | |
| 60559 0.5017 4.1643 2.1504 H 0 0 0 0 0 0 | |
| 60560 3.4638 1.4849 2.5345 H 0 0 0 0 0 0 | |
| 60561 4.4272 0.0915 2.1618 H 0 0 0 0 0 0 | |
| 60562 1.4144 0.2601 2.2924 H 0 0 0 0 0 0 | |
| 60563 2.5238 -0.8752 3.0578 H 0 0 0 0 0 0 | |
| 60564 4.7573 -0.5965 -0.2689 H 0 0 0 0 0 0 | |
| 60565 3.7863 0.2196 -1.4740 H 0 0 0 0 0 0 | |
| 60566 0.6110 -2.3833 2.1647 H 0 0 0 0 0 0 | |
| 60567 2.9651 -2.0150 -2.1949 H 0 0 0 0 0 0 | |
| 60568 0.1162 -4.1184 -3.7932 H 0 0 0 0 0 0 | |
| 60569 1.0512 -2.6199 -3.6609 H 0 0 0 0 0 0 | |
| 60570 -0.4482 -2.8497 -2.6912 H 0 0 0 0 0 0 | |
| 60571 -0.0359 -4.6508 2.2988 H 0 0 0 0 0 0 | |
| 60572 -1.4192 -5.2912 1.4030 H 0 0 0 0 0 0 | |
| 60573 -1.3708 -3.5590 1.7537 H 0 0 0 0 0 0 | |
| 60574 1 2 2 0 0 0 | |
| 60575 1 6 1 0 0 0 | |
| 60576 2 3 1 0 0 0 | |
| 60577 2 13 1 0 0 0 | |
| 60578 3 4 2 0 0 0 | |
| 60579 4 5 1 0 0 0 | |
| 60580 4 7 1 0 0 0 | |
| 60581 5 6 2 0 0 0 | |
| 60582 5 10 1 0 0 0 | |
| 60583 6 12 1 0 0 0 | |
| 60584 7 8 2 0 0 0 | |
| 60585 8 9 1 0 0 0 | |
| 60586 8 29 1 0 0 0 | |
| 60587 9 10 2 0 0 0 | |
| 60588 9 11 1 0 0 0 | |
| 60589 10 14 1 0 0 0 | |
| 60590 11 15 1 0 0 0 | |
| 60591 11 30 1 0 0 0 | |
| 60592 11 31 1 0 0 0 | |
| 60593 12 32 1 0 0 0 | |
| 60594 12 33 1 0 0 0 | |
| 60595 13 34 1 0 0 0 | |
| 60596 13 35 1 0 0 0 | |
| 60597 14 36 1 0 0 0 | |
| 60598 14 37 1 0 0 0 | |
| 60599 14 38 1 0 0 0 | |
| 60600 15 16 1 0 0 0 | |
| 60601 15 20 1 0 0 0 | |
| 60602 16 17 1 0 0 0 | |
| 60603 16 39 1 0 0 0 | |
| 60604 16 40 1 0 0 0 | |
| 60605 17 18 1 0 0 0 | |
| 60606 17 41 1 0 0 0 | |
| 60607 17 42 1 0 0 0 | |
| 60608 18 19 2 0 0 0 | |
| 60609 18 21 1 0 0 0 | |
| 60610 19 20 1 0 0 0 | |
| 60611 19 24 1 0 0 0 | |
| 60612 20 43 1 0 0 0 | |
| 60613 20 44 1 0 0 0 | |
| 60614 21 22 2 0 0 0 | |
| 60615 21 45 1 0 0 0 | |
| 60616 22 23 1 0 0 0 | |
| 60617 22 27 1 0 0 0 | |
| 60618 23 24 2 0 0 0 | |
| 60619 23 25 1 0 0 0 | |
| 60620 24 46 1 0 0 0 | |
| 60621 25 26 1 0 0 0 | |
| 60622 26 47 1 0 0 0 | |
| 60623 26 48 1 0 0 0 | |
| 60624 26 49 1 0 0 0 | |
| 60625 27 28 1 0 0 0 | |
| 60626 28 50 1 0 0 0 | |
| 60627 28 51 1 0 0 0 | |
| 60628 28 52 1 0 0 0 | |
| 60629 M END | |
| 60630 > <Name> | |
| 60631 26-6 | |
| 60632 | |
| 60633 > <Family> | |
| 60634 J.2 | |
| 60635 | |
| 60636 > <PC_uM> | |
| 60637 0.850000 | |
| 60638 | |
| 60639 > <TG_uM> | |
| 60640 0.110000 | |
| 60641 | |
| 60642 > <RL_uM> | |
| 60643 0.130000 | |
| 60644 | |
| 60645 > <set> | |
| 60646 2 | |
| 60647 | |
| 60648 $$$$ | |
| 60649 30-3 | |
| 60650 Cerius2 12180216033D 1 1.00000 | |
| 60651 Structure written by MMmdl. | |
| 60652 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| 60653 -2.9924 -0.9163 4.3285 N 0 0 0 0 0 0 | |
| 60654 -2.7673 -2.2170 4.4330 C 0 0 0 0 0 0 | |
| 60655 -1.5699 -2.7728 4.3370 N 0 0 0 0 0 0 | |
| 60656 -0.5273 -1.9862 4.1315 C 0 0 0 0 0 0 | |
| 60657 -0.6084 -0.5937 4.0186 C 0 0 0 0 0 0 | |
| 60658 -1.9354 -0.1167 4.1155 C 0 0 0 0 0 0 | |
| 60659 0.6252 -2.6405 4.0413 N 0 0 0 0 0 0 | |
| 60660 1.7607 -1.9494 3.7996 C 0 0 0 0 0 0 | |
| 60661 1.8320 -0.5738 3.6499 C 0 0 0 0 0 0 | |
| 60662 0.6271 0.1388 3.8146 C 0 0 0 0 0 0 | |
| 60663 3.1847 0.0409 3.3552 C 0 0 0 0 0 0 | |
| 60664 -2.2768 1.2237 4.0096 N 0 0 0 0 0 0 | |
| 60665 -3.8341 -3.0331 4.6502 N 0 0 0 0 0 0 | |
| 60666 0.6344 1.6459 3.7636 C 0 0 0 0 0 0 | |
| 60667 3.2137 0.7834 2.1026 N 0 0 0 0 0 0 | |
| 60668 3.1627 0.2689 0.8189 C 0 0 0 0 0 0 | |
| 60669 3.5163 1.2296 -0.1374 C 0 0 0 0 0 0 | |
| 60670 3.8267 2.5253 0.5449 C 0 0 0 0 0 0 | |
| 60671 3.9420 2.0594 2.0072 C 0 0 0 0 0 0 | |
| 60672 2.8188 -0.9994 0.3947 C 0 0 0 0 0 0 | |
| 60673 2.8285 -1.2877 -0.9781 C 0 0 0 0 0 0 | |
| 60674 3.1763 -0.3136 -1.9283 C 0 0 0 0 0 0 | |
| 60675 3.5230 0.9674 -1.5029 C 0 0 0 0 0 0 | |
| 60676 3.1347 -0.7432 -3.2269 O 0 0 0 0 0 0 | |
| 60677 3.4821 0.2117 -4.2288 C 0 0 0 0 0 0 | |
| 60678 2.6529 -2.5697 3.7169 H 0 0 0 0 0 0 | |
| 60679 3.9700 -0.7255 3.3326 H 0 0 0 0 0 0 | |
| 60680 3.4433 0.6986 4.1951 H 0 0 0 0 0 0 | |
| 60681 -1.9852 1.8024 4.7933 H 0 0 0 0 0 0 | |
| 60682 -2.0216 1.6627 3.1283 H 0 0 0 0 0 0 | |
| 60683 -3.6969 -4.0296 4.7336 H 0 0 0 0 0 0 | |
| 60684 -4.7592 -2.6362 4.7265 H 0 0 0 0 0 0 | |
| 60685 1.6360 2.0670 3.8652 H 0 0 0 0 0 0 | |
| 60686 0.0824 2.0641 4.6092 H 0 0 0 0 0 0 | |
| 60687 0.2137 1.9986 2.8176 H 0 0 0 0 0 0 | |
| 60688 2.9934 3.2243 0.4189 H 0 0 0 0 0 0 | |
| 60689 4.7568 2.9799 0.1932 H 0 0 0 0 0 0 | |
| 60690 4.9969 1.8933 2.2632 H 0 0 0 0 0 0 | |
| 60691 3.5443 2.8120 2.6956 H 0 0 0 0 0 0 | |
| 60692 2.5436 -1.7826 1.0912 H 0 0 0 0 0 0 | |
| 60693 2.5572 -2.2898 -1.3081 H 0 0 0 0 0 0 | |
| 60694 3.7953 1.7604 -2.1915 H 0 0 0 0 0 0 | |
| 60695 3.4022 -0.2832 -5.2015 H 0 0 0 0 0 0 | |
| 60696 4.5171 0.5485 -4.1091 H 0 0 0 0 0 0 | |
| 60697 2.7855 1.0564 -4.2253 H 0 0 0 0 0 0 | |
| 60698 1 2 2 0 0 0 | |
| 60699 1 6 1 0 0 0 | |
| 60700 2 3 1 0 0 0 | |
| 60701 2 13 1 0 0 0 | |
| 60702 3 4 2 0 0 0 | |
| 60703 4 5 1 0 0 0 | |
| 60704 4 7 1 0 0 0 | |
| 60705 5 6 2 0 0 0 | |
| 60706 5 10 1 0 0 0 | |
| 60707 6 12 1 0 0 0 | |
| 60708 7 8 2 0 0 0 | |
| 60709 8 9 1 0 0 0 | |
| 60710 8 26 1 0 0 0 | |
| 60711 9 10 2 0 0 0 | |
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| 60713 10 14 1 0 0 0 | |
| 60714 11 15 1 0 0 0 | |
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| 60717 12 29 1 0 0 0 | |
| 60718 12 30 1 0 0 0 | |
| 60719 13 31 1 0 0 0 | |
| 60720 13 32 1 0 0 0 | |
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| 60727 16 20 1 0 0 0 | |
| 60728 17 18 1 0 0 0 | |
| 60729 17 23 1 0 0 0 | |
| 60730 18 19 1 0 0 0 | |
| 60731 18 36 1 0 0 0 | |
| 60732 18 37 1 0 0 0 | |
| 60733 19 38 1 0 0 0 | |
| 60734 19 39 1 0 0 0 | |
| 60735 20 21 2 0 0 0 | |
| 60736 20 40 1 0 0 0 | |
| 60737 21 22 1 0 0 0 | |
| 60738 21 41 1 0 0 0 | |
| 60739 22 23 2 0 0 0 | |
| 60740 22 24 1 0 0 0 | |
| 60741 23 42 1 0 0 0 | |
| 60742 24 25 1 0 0 0 | |
| 60743 25 43 1 0 0 0 | |
| 60744 25 44 1 0 0 0 | |
| 60745 25 45 1 0 0 0 | |
| 60746 M END | |
| 60747 > <Name> | |
| 60748 30-3 | |
| 60749 | |
| 60750 > <Family> | |
| 60751 J.2 | |
| 60752 | |
| 60753 > <PC_uM> | |
| 60754 0.250000 | |
| 60755 | |
| 60756 > <TG_uM> | |
| 60757 0.057000 | |
| 60758 | |
| 60759 > <RL_uM> | |
| 60760 0.170000 | |
| 60761 | |
| 60762 > <set> | |
| 60763 1 | |
| 60764 | |
| 60765 $$$$ | |
| 60766 30-2 | |
| 60767 Cerius2 12180216033D 1 1.00000 | |
| 60768 Structure written by MMmdl. | |
| 60769 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| 60770 -2.9830 -0.9923 3.9089 N 0 0 0 0 0 0 | |
| 60771 -2.7445 -2.2934 3.9707 C 0 0 0 0 0 0 | |
| 60772 -1.5414 -2.8333 3.8569 N 0 0 0 0 0 0 | |
| 60773 -0.5069 -2.0297 3.6779 C 0 0 0 0 0 0 | |
| 60774 -0.6023 -0.6351 3.6112 C 0 0 0 0 0 0 | |
| 60775 -1.9343 -0.1753 3.7230 C 0 0 0 0 0 0 | |
| 60776 0.6522 -2.6688 3.5665 N 0 0 0 0 0 0 | |
| 60777 1.7805 -1.9584 3.3479 C 0 0 0 0 0 0 | |
| 60778 1.8376 -0.5778 3.2440 C 0 0 0 0 0 0 | |
| 60779 0.6256 0.1164 3.4327 C 0 0 0 0 0 0 | |
| 60780 3.1839 0.0601 2.9700 C 0 0 0 0 0 0 | |
| 60781 -2.2895 1.1643 3.6607 N 0 0 0 0 0 0 | |
| 60782 -3.8028 -3.1272 4.1603 N 0 0 0 0 0 0 | |
| 60783 0.6175 1.6244 3.4334 C 0 0 0 0 0 0 | |
| 60784 3.2040 0.8466 1.7442 N 0 0 0 0 0 0 | |
| 60785 3.1624 0.3760 0.4417 C 0 0 0 0 0 0 | |
| 60786 3.5022 1.3757 -0.4836 C 0 0 0 0 0 0 | |
| 60787 3.7904 2.6500 0.2508 C 0 0 0 0 0 0 | |
| 60788 3.9168 2.1324 1.6934 C 0 0 0 0 0 0 | |
| 60789 2.8377 -0.8852 -0.0198 C 0 0 0 0 0 0 | |
| 60790 2.8512 -1.1314 -1.3975 C 0 0 0 0 0 0 | |
| 60791 3.1843 -0.1176 -2.3104 C 0 0 0 0 0 0 | |
| 60792 3.5124 1.1594 -1.8573 C 0 0 0 0 0 0 | |
| 60793 3.8467 2.2298 -2.6348 O 0 0 0 0 0 0 | |
| 60794 3.8534 2.0201 -4.0460 C 0 0 0 0 0 0 | |
| 60795 2.6790 -2.5663 3.2448 H 0 0 0 0 0 0 | |
| 60796 3.9768 -0.6971 2.9199 H 0 0 0 0 0 0 | |
| 60797 3.4368 0.6905 3.8322 H 0 0 0 0 0 0 | |
| 60798 -2.0047 1.7200 4.4633 H 0 0 0 0 0 0 | |
| 60799 -2.0382 1.6345 2.7945 H 0 0 0 0 0 0 | |
| 60800 -3.6552 -4.1245 4.2108 H 0 0 0 0 0 0 | |
| 60801 -4.7320 -2.7427 4.2487 H 0 0 0 0 0 0 | |
| 60802 1.6146 2.0517 3.5517 H 0 0 0 0 0 0 | |
| 60803 0.0600 2.0077 4.2918 H 0 0 0 0 0 0 | |
| 60804 0.1948 2.0051 2.4993 H 0 0 0 0 0 0 | |
| 60805 2.9442 3.3379 0.1522 H 0 0 0 0 0 0 | |
| 60806 4.7120 3.1361 -0.0809 H 0 0 0 0 0 0 | |
| 60807 4.9744 1.9692 1.9395 H 0 0 0 0 0 0 | |
| 60808 3.5138 2.8548 2.4104 H 0 0 0 0 0 0 | |
| 60809 2.5753 -1.6928 0.6536 H 0 0 0 0 0 0 | |
| 60810 2.5971 -2.1239 -1.7678 H 0 0 0 0 0 0 | |
| 60811 3.1735 -0.3677 -3.3683 H 0 0 0 0 0 0 | |
| 60812 4.1347 2.9648 -4.5210 H 0 0 0 0 0 0 | |
| 60813 2.8565 1.7478 -4.4080 H 0 0 0 0 0 0 | |
| 60814 4.5985 1.2691 -4.3284 H 0 0 0 0 0 0 | |
| 60815 1 2 2 0 0 0 | |
| 60816 1 6 1 0 0 0 | |
| 60817 2 3 1 0 0 0 | |
| 60818 2 13 1 0 0 0 | |
| 60819 3 4 2 0 0 0 | |
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| 60838 14 33 1 0 0 0 | |
| 60839 14 34 1 0 0 0 | |
| 60840 14 35 1 0 0 0 | |
| 60841 15 16 1 0 0 0 | |
| 60842 15 19 1 0 0 0 | |
| 60843 16 17 2 0 0 0 | |
| 60844 16 20 1 0 0 0 | |
| 60845 17 18 1 0 0 0 | |
| 60846 17 23 1 0 0 0 | |
| 60847 18 19 1 0 0 0 | |
| 60848 18 36 1 0 0 0 | |
| 60849 18 37 1 0 0 0 | |
| 60850 19 38 1 0 0 0 | |
| 60851 19 39 1 0 0 0 | |
| 60852 20 21 2 0 0 0 | |
| 60853 20 40 1 0 0 0 | |
| 60854 21 22 1 0 0 0 | |
| 60855 21 41 1 0 0 0 | |
| 60856 22 23 2 0 0 0 | |
| 60857 22 42 1 0 0 0 | |
| 60858 23 24 1 0 0 0 | |
| 60859 24 25 1 0 0 0 | |
| 60860 25 43 1 0 0 0 | |
| 60861 25 44 1 0 0 0 | |
| 60862 25 45 1 0 0 0 | |
| 60863 M END | |
| 60864 > <Name> | |
| 60865 30-2 | |
| 60866 | |
| 60867 > <Family> | |
| 60868 J.2 | |
| 60869 | |
| 60870 > <PC_uM> | |
| 60871 0.290000 | |
| 60872 | |
| 60873 > <TG_uM> | |
| 60874 0.048000 | |
| 60875 | |
| 60876 > <RL_uM> | |
| 60877 0.150000 | |
| 60878 | |
| 60879 > <set> | |
| 60880 0 | |
| 60881 | |
| 60882 $$$$ | |
| 60883 30-4 | |
| 60884 Cerius2 12180216033D 1 1.00000 | |
| 60885 Structure written by MMmdl. | |
| 60886 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 60887 -4.3560 1.9658 -1.9582 N 0 0 0 0 0 0 | |
| 60888 -4.3790 0.7805 -2.5471 C 0 0 0 0 0 0 | |
| 60889 -3.2964 0.1150 -2.9173 N 0 0 0 0 0 0 | |
| 60890 -2.1157 0.6752 -2.7145 C 0 0 0 0 0 0 | |
| 60891 -1.9376 1.9370 -2.1389 C 0 0 0 0 0 0 | |
| 60892 -3.1580 2.5317 -1.7438 C 0 0 0 0 0 0 | |
| 60893 -1.0931 -0.0705 -3.1181 N 0 0 0 0 0 0 | |
| 60894 0.1688 0.3903 -2.9560 C 0 0 0 0 0 0 | |
| 60895 0.5004 1.6151 -2.4000 C 0 0 0 0 0 0 | |
| 60896 -0.5807 2.4406 -2.0258 C 0 0 0 0 0 0 | |
| 60897 1.9510 2.0433 -2.2908 C 0 0 0 0 0 0 | |
| 60898 -3.2395 3.7611 -1.1064 N 0 0 0 0 0 0 | |
| 60899 -5.5913 0.2105 -2.7871 N 0 0 0 0 0 0 | |
| 60900 -0.3185 3.8382 -1.5156 C 0 0 0 0 0 0 | |
| 60901 2.8845 0.9280 -2.2663 N 0 0 0 0 0 0 | |
| 60902 3.1892 0.1369 -1.1742 C 0 0 0 0 0 0 | |
| 60903 4.3153 -0.6563 -1.4114 C 0 0 0 0 0 0 | |
| 60904 4.8394 -0.3903 -2.7896 C 0 0 0 0 0 0 | |
| 60905 4.0223 0.8542 -3.1922 C 0 0 0 0 0 0 | |
| 60906 2.5297 0.0414 0.0377 C 0 0 0 0 0 0 | |
| 60907 3.0181 -0.8486 1.0077 C 0 0 0 0 0 0 | |
| 60908 4.1367 -1.6740 0.7460 C 0 0 0 0 0 0 | |
| 60909 4.7961 -1.5678 -0.4804 C 0 0 0 0 0 0 | |
| 60910 2.3994 -0.9933 2.2300 O 0 0 0 0 0 0 | |
| 60911 2.1401 0.2544 2.8772 C 0 0 0 0 0 0 | |
| 60912 4.4948 -2.5318 1.7553 O 0 0 0 0 0 0 | |
| 60913 5.6165 -3.3793 1.5179 C 0 0 0 0 0 0 | |
| 60914 0.9387 -0.2949 -3.3096 H 0 0 0 0 0 0 | |
| 60915 2.1151 2.6368 -1.3849 H 0 0 0 0 0 0 | |
| 60916 2.1677 2.6886 -3.1516 H 0 0 0 0 0 0 | |
| 60917 -2.7440 3.8197 -0.2198 H 0 0 0 0 0 0 | |
| 60918 -3.0214 4.5633 -1.6917 H 0 0 0 0 0 0 | |
| 60919 -5.6446 -0.6789 -3.2602 H 0 0 0 0 0 0 | |
| 60920 -6.4339 0.7092 -2.5395 H 0 0 0 0 0 0 | |
| 60921 -0.4873 3.8851 -0.4363 H 0 0 0 0 0 0 | |
| 60922 -0.9521 4.5603 -2.0378 H 0 0 0 0 0 0 | |
| 60923 0.7011 4.1808 -1.7104 H 0 0 0 0 0 0 | |
| 60924 4.6176 -1.2365 -3.4483 H 0 0 0 0 0 0 | |
| 60925 5.9132 -0.1805 -2.7981 H 0 0 0 0 0 0 | |
| 60926 4.6391 1.7552 -3.0856 H 0 0 0 0 0 0 | |
| 60927 3.6889 0.7917 -4.2340 H 0 0 0 0 0 0 | |
| 60928 1.6398 0.6332 0.2264 H 0 0 0 0 0 0 | |
| 60929 5.6630 -2.1683 -0.7328 H 0 0 0 0 0 0 | |
| 60930 1.9892 0.0543 3.9429 H 0 0 0 0 0 0 | |
| 60931 1.2233 0.7049 2.4866 H 0 0 0 0 0 0 | |
| 60932 2.9865 0.9423 2.7800 H 0 0 0 0 0 0 | |
| 60933 5.7538 -4.0031 2.4057 H 0 0 0 0 0 0 | |
| 60934 6.5294 -2.7916 1.3779 H 0 0 0 0 0 0 | |
| 60935 5.4357 -4.0441 0.6668 H 0 0 0 0 0 0 | |
| 60936 1 2 2 0 0 0 | |
| 60937 1 6 1 0 0 0 | |
| 60938 2 3 1 0 0 0 | |
| 60939 2 13 1 0 0 0 | |
| 60940 3 4 2 0 0 0 | |
| 60941 4 5 1 0 0 0 | |
| 60942 4 7 1 0 0 0 | |
| 60943 5 6 2 0 0 0 | |
| 60944 5 10 1 0 0 0 | |
| 60945 6 12 1 0 0 0 | |
| 60946 7 8 2 0 0 0 | |
| 60947 8 9 1 0 0 0 | |
| 60948 8 28 1 0 0 0 | |
| 60949 9 10 2 0 0 0 | |
| 60950 9 11 1 0 0 0 | |
| 60951 10 14 1 0 0 0 | |
| 60952 11 15 1 0 0 0 | |
| 60953 11 29 1 0 0 0 | |
| 60954 11 30 1 0 0 0 | |
| 60955 12 31 1 0 0 0 | |
| 60956 12 32 1 0 0 0 | |
| 60957 13 33 1 0 0 0 | |
| 60958 13 34 1 0 0 0 | |
| 60959 14 35 1 0 0 0 | |
| 60960 14 36 1 0 0 0 | |
| 60961 14 37 1 0 0 0 | |
| 60962 15 16 1 0 0 0 | |
| 60963 15 19 1 0 0 0 | |
| 60964 16 17 2 0 0 0 | |
| 60965 16 20 1 0 0 0 | |
| 60966 17 18 1 0 0 0 | |
| 60967 17 23 1 0 0 0 | |
| 60968 18 19 1 0 0 0 | |
| 60969 18 38 1 0 0 0 | |
| 60970 18 39 1 0 0 0 | |
| 60971 19 40 1 0 0 0 | |
| 60972 19 41 1 0 0 0 | |
| 60973 20 21 2 0 0 0 | |
| 60974 20 42 1 0 0 0 | |
| 60975 21 22 1 0 0 0 | |
| 60976 21 24 1 0 0 0 | |
| 60977 22 23 2 0 0 0 | |
| 60978 22 26 1 0 0 0 | |
| 60979 23 43 1 0 0 0 | |
| 60980 24 25 1 0 0 0 | |
| 60981 25 44 1 0 0 0 | |
| 60982 25 45 1 0 0 0 | |
| 60983 25 46 1 0 0 0 | |
| 60984 26 27 1 0 0 0 | |
| 60985 27 47 1 0 0 0 | |
| 60986 27 48 1 0 0 0 | |
| 60987 27 49 1 0 0 0 | |
| 60988 M END | |
| 60989 > <Name> | |
| 60990 30-4 | |
| 60991 | |
| 60992 > <Family> | |
| 60993 J.2 | |
| 60994 | |
| 60995 > <PC_uM> | |
| 60996 0.410000 | |
| 60997 | |
| 60998 > <TG_uM> | |
| 60999 0.049000 | |
| 61000 | |
| 61001 > <RL_uM> | |
| 61002 0.230000 | |
| 61003 | |
| 61004 > <set> | |
| 61005 0 | |
| 61006 | |
| 61007 $$$$ | |
| 61008 18-3 | |
| 61009 Cerius2 12180216033D 1 1.00000 | |
| 61010 Structure written by MMmdl. | |
| 61011 46 50 0 0 0 0 0 0 0 0999 V2000 | |
| 61012 -4.5114 1.1093 -0.1747 N 0 0 0 0 0 0 | |
| 61013 -4.6127 -0.1406 -0.6211 C 0 0 0 0 0 0 | |
| 61014 -3.5886 -0.9750 -0.7729 N 0 0 0 0 0 0 | |
| 61015 -2.3769 -0.5340 -0.4696 C 0 0 0 0 0 0 | |
| 61016 -2.1505 0.7535 0.0060 C 0 0 0 0 0 0 | |
| 61017 -3.2899 1.5454 0.1555 C 0 0 0 0 0 0 | |
| 61018 -3.2266 2.8578 0.5885 N 0 0 0 0 0 0 | |
| 61019 -5.8535 -0.5959 -0.9456 N 0 0 0 0 0 0 | |
| 61020 -1.3681 -1.3900 -0.6471 N 0 0 0 0 0 0 | |
| 61021 -0.0990 -0.9911 -0.3639 C 0 0 0 0 0 0 | |
| 61022 0.2438 0.2658 0.1052 C 0 0 0 0 0 0 | |
| 61023 -0.8204 1.1506 0.2896 C 0 0 0 0 0 0 | |
| 61024 1.6561 0.7254 0.4191 C 0 0 0 0 0 0 | |
| 61025 2.7535 -0.2612 0.2081 N 0 0 0 0 0 0 | |
| 61026 3.1368 -1.0035 1.3639 C 0 0 0 0 0 0 | |
| 61027 4.4724 -1.2681 1.7303 C 0 0 0 0 0 0 | |
| 61028 5.6528 -0.6710 1.1047 C 0 0 0 0 0 0 | |
| 61029 5.7947 -0.2452 -0.1509 C 0 0 0 0 0 0 | |
| 61030 4.8069 -0.2637 -1.2304 C 0 0 0 0 0 0 | |
| 61031 3.4102 -0.1820 -1.0554 C 0 0 0 0 0 0 | |
| 61032 2.1380 -1.5465 2.2117 C 0 0 0 0 0 0 | |
| 61033 2.4298 -2.3288 3.3344 C 0 0 0 0 0 0 | |
| 61034 3.7453 -2.5947 3.6605 C 0 0 0 0 0 0 | |
| 61035 4.7558 -2.0604 2.8694 C 0 0 0 0 0 0 | |
| 61036 5.3659 -0.2284 -2.5311 C 0 0 0 0 0 0 | |
| 61037 4.5732 -0.1081 -3.6666 C 0 0 0 0 0 0 | |
| 61038 3.2042 -0.0019 -3.5180 C 0 0 0 0 0 0 | |
| 61039 2.6409 -0.0348 -2.2377 C 0 0 0 0 0 0 | |
| 61040 -2.5746 3.0932 1.3298 H 0 0 0 0 0 0 | |
| 61041 -4.1216 3.3346 0.6502 H 0 0 0 0 0 0 | |
| 61042 -5.9699 -1.5382 -1.2881 H 0 0 0 0 0 0 | |
| 61043 -6.6519 0.0131 -0.8421 H 0 0 0 0 0 0 | |
| 61044 0.6568 -1.7550 -0.5397 H 0 0 0 0 0 0 | |
| 61045 -0.6214 2.1587 0.6508 H 0 0 0 0 0 0 | |
| 61046 1.6749 1.0736 1.4621 H 0 0 0 0 0 0 | |
| 61047 1.8582 1.6283 -0.1753 H 0 0 0 0 0 0 | |
| 61048 6.5256 -0.5751 1.7527 H 0 0 0 0 0 0 | |
| 61049 6.7710 0.1615 -0.4195 H 0 0 0 0 0 0 | |
| 61050 1.0827 -1.3909 2.0119 H 0 0 0 0 0 0 | |
| 61051 1.6216 -2.7286 3.9440 H 0 0 0 0 0 0 | |
| 61052 3.9887 -3.2005 4.5305 H 0 0 0 0 0 0 | |
| 61053 5.7884 -2.2601 3.1586 H 0 0 0 0 0 0 | |
| 61054 6.4466 -0.2844 -2.6680 H 0 0 0 0 0 0 | |
| 61055 5.0266 -0.0836 -4.6550 H 0 0 0 0 0 0 | |
| 61056 2.5636 0.1026 -4.3917 H 0 0 0 0 0 0 | |
| 61057 1.5589 0.0418 -2.2009 H 0 0 0 0 0 0 | |
| 61058 1 2 2 0 0 0 | |
| 61059 1 6 1 0 0 0 | |
| 61060 2 3 1 0 0 0 | |
| 61061 2 8 1 0 0 0 | |
| 61062 3 4 2 0 0 0 | |
| 61063 4 5 1 0 0 0 | |
| 61064 4 9 1 0 0 0 | |
| 61065 5 6 2 0 0 0 | |
| 61066 5 12 1 0 0 0 | |
| 61067 6 7 1 0 0 0 | |
| 61068 7 29 1 0 0 0 | |
| 61069 7 30 1 0 0 0 | |
| 61070 8 31 1 0 0 0 | |
| 61071 8 32 1 0 0 0 | |
| 61072 9 10 2 0 0 0 | |
| 61073 10 11 1 0 0 0 | |
| 61074 10 33 1 0 0 0 | |
| 61075 11 12 2 0 0 0 | |
| 61076 11 13 1 0 0 0 | |
| 61077 12 34 1 0 0 0 | |
| 61078 13 14 1 0 0 0 | |
| 61079 13 35 1 0 0 0 | |
| 61080 13 36 1 0 0 0 | |
| 61081 14 15 1 0 0 0 | |
| 61082 14 20 1 0 0 0 | |
| 61083 15 16 2 0 0 0 | |
| 61084 15 21 1 0 0 0 | |
| 61085 16 17 1 0 0 0 | |
| 61086 16 24 1 0 0 0 | |
| 61087 17 18 2 0 0 0 | |
| 61088 17 37 1 0 0 0 | |
| 61089 18 19 1 0 0 0 | |
| 61090 18 38 1 0 0 0 | |
| 61091 19 20 2 0 0 0 | |
| 61092 19 25 1 0 0 0 | |
| 61093 20 28 1 0 0 0 | |
| 61094 21 22 2 0 0 0 | |
| 61095 21 39 1 0 0 0 | |
| 61096 22 23 1 0 0 0 | |
| 61097 22 40 1 0 0 0 | |
| 61098 23 24 2 0 0 0 | |
| 61099 23 41 1 0 0 0 | |
| 61100 24 42 1 0 0 0 | |
| 61101 25 26 2 0 0 0 | |
| 61102 25 43 1 0 0 0 | |
| 61103 26 27 1 0 0 0 | |
| 61104 26 44 1 0 0 0 | |
| 61105 27 28 2 0 0 0 | |
| 61106 27 45 1 0 0 0 | |
| 61107 28 46 1 0 0 0 | |
| 61108 M END | |
| 61109 > <Name> | |
| 61110 18-3 | |
| 61111 | |
| 61112 > <Family> | |
| 61113 J.2 | |
| 61114 | |
| 61115 > <PC_uM> | |
| 61116 0.043000 | |
| 61117 | |
| 61118 > <TG_uM> | |
| 61119 0.040000 | |
| 61120 | |
| 61121 > <RL_uM> | |
| 61122 0.190000 | |
| 61123 | |
| 61124 > <set> | |
| 61125 2 | |
| 61126 | |
| 61127 $$$$ | |
| 61128 26-2 | |
| 61129 Cerius2 12180216033D 1 1.00000 | |
| 61130 Structure written by MMmdl. | |
| 61131 46 49 0 0 0 0 0 0 0 0999 V2000 | |
| 61132 -5.3813 -1.9183 1.7856 N 0 0 0 0 0 0 | |
| 61133 -5.0935 -3.2107 1.7736 C 0 0 0 0 0 0 | |
| 61134 -3.8625 -3.6964 1.7471 N 0 0 0 0 0 0 | |
| 61135 -2.8514 -2.8446 1.7327 C 0 0 0 0 0 0 | |
| 61136 -3.0010 -1.4528 1.7448 C 0 0 0 0 0 0 | |
| 61137 -4.3562 -1.0519 1.7706 C 0 0 0 0 0 0 | |
| 61138 -1.6602 -3.4319 1.7052 N 0 0 0 0 0 0 | |
| 61139 -0.5471 -2.6693 1.6851 C 0 0 0 0 0 0 | |
| 61140 -0.5426 -1.2839 1.6942 C 0 0 0 0 0 0 | |
| 61141 -1.7963 -0.6445 1.7289 C 0 0 0 0 0 0 | |
| 61142 0.7914 -0.5708 1.6529 C 0 0 0 0 0 0 | |
| 61143 -4.7620 0.2746 1.7833 N 0 0 0 0 0 0 | |
| 61144 -6.1280 -4.0944 1.7893 N 0 0 0 0 0 0 | |
| 61145 -1.8802 0.8625 1.7539 C 0 0 0 0 0 0 | |
| 61146 1.1480 -0.0294 0.2607 C 0 0 0 0 0 0 | |
| 61147 1.4251 -1.1470 -0.7729 C 0 0 0 0 0 0 | |
| 61148 2.3641 -0.5434 -1.8254 C 0 0 0 0 0 0 | |
| 61149 3.1293 0.4385 -0.9942 C 0 0 0 0 0 0 | |
| 61150 2.4488 0.7330 0.1919 C 0 0 0 0 0 0 | |
| 61151 4.3306 1.0564 -1.3061 C 0 0 0 0 0 0 | |
| 61152 4.8694 1.9829 -0.4070 C 0 0 0 0 0 0 | |
| 61153 4.1841 2.2813 0.7814 C 0 0 0 0 0 0 | |
| 61154 2.9639 1.6612 1.0820 C 0 0 0 0 0 0 | |
| 61155 6.0599 2.5324 -0.8018 O 0 0 0 0 0 0 | |
| 61156 6.6555 3.4789 0.0841 C 0 0 0 0 0 0 | |
| 61157 0.3848 -3.2332 1.6577 H 0 0 0 0 0 0 | |
| 61158 1.5838 -1.2494 1.9997 H 0 0 0 0 0 0 | |
| 61159 0.7858 0.2302 2.4017 H 0 0 0 0 0 0 | |
| 61160 -4.5050 0.7929 2.6197 H 0 0 0 0 0 0 | |
| 61161 -4.5207 0.8042 0.9493 H 0 0 0 0 0 0 | |
| 61162 -5.9427 -5.0866 1.7815 H 0 0 0 0 0 0 | |
| 61163 -7.0773 -3.7516 1.8100 H 0 0 0 0 0 0 | |
| 61164 -0.9063 1.3554 1.7636 H 0 0 0 0 0 0 | |
| 61165 -2.3921 1.1987 2.6600 H 0 0 0 0 0 0 | |
| 61166 -2.3957 1.2279 0.8610 H 0 0 0 0 0 0 | |
| 61167 0.3552 0.6251 -0.1231 H 0 0 0 0 0 0 | |
| 61168 0.5055 -1.5351 -1.2233 H 0 0 0 0 0 0 | |
| 61169 1.9333 -1.9940 -0.2905 H 0 0 0 0 0 0 | |
| 61170 1.8026 -0.0204 -2.6062 H 0 0 0 0 0 0 | |
| 61171 3.0073 -1.3069 -2.2714 H 0 0 0 0 0 0 | |
| 61172 4.8447 0.8257 -2.2360 H 0 0 0 0 0 0 | |
| 61173 4.5703 3.0031 1.4969 H 0 0 0 0 0 0 | |
| 61174 2.4386 1.9201 1.9980 H 0 0 0 0 0 0 | |
| 61175 7.5938 3.8133 -0.3689 H 0 0 0 0 0 0 | |
| 61176 6.8956 3.0189 1.0483 H 0 0 0 0 0 0 | |
| 61177 6.0140 4.3572 0.2100 H 0 0 0 0 0 0 | |
| 61178 1 2 2 0 0 0 | |
| 61179 1 6 1 0 0 0 | |
| 61180 2 3 1 0 0 0 | |
| 61181 2 13 1 0 0 0 | |
| 61182 3 4 2 0 0 0 | |
| 61183 4 5 1 0 0 0 | |
| 61184 4 7 1 0 0 0 | |
| 61185 5 6 2 0 0 0 | |
| 61186 5 10 1 0 0 0 | |
| 61187 6 12 1 0 0 0 | |
| 61188 7 8 2 0 0 0 | |
| 61189 8 9 1 0 0 0 | |
| 61190 8 26 1 0 0 0 | |
| 61191 9 10 2 0 0 0 | |
| 61192 9 11 1 0 0 0 | |
| 61193 10 14 1 0 0 0 | |
| 61194 11 15 1 0 0 0 | |
| 61195 11 27 1 0 0 0 | |
| 61196 11 28 1 0 0 0 | |
| 61197 12 29 1 0 0 0 | |
| 61198 12 30 1 0 0 0 | |
| 61199 13 31 1 0 0 0 | |
| 61200 13 32 1 0 0 0 | |
| 61201 14 33 1 0 0 0 | |
| 61202 14 34 1 0 0 0 | |
| 61203 14 35 1 0 0 0 | |
| 61204 15 16 1 0 0 0 | |
| 61205 15 19 1 0 0 0 | |
| 61206 15 36 1 0 0 0 | |
| 61207 16 17 1 0 0 0 | |
| 61208 16 37 1 0 0 0 | |
| 61209 16 38 1 0 0 0 | |
| 61210 17 18 1 0 0 0 | |
| 61211 17 39 1 0 0 0 | |
| 61212 17 40 1 0 0 0 | |
| 61213 18 19 2 0 0 0 | |
| 61214 18 20 1 0 0 0 | |
| 61215 19 23 1 0 0 0 | |
| 61216 20 21 2 0 0 0 | |
| 61217 20 41 1 0 0 0 | |
| 61218 21 22 1 0 0 0 | |
| 61219 21 24 1 0 0 0 | |
| 61220 22 23 2 0 0 0 | |
| 61221 22 42 1 0 0 0 | |
| 61222 23 43 1 0 0 0 | |
| 61223 24 25 1 0 0 0 | |
| 61224 25 44 1 0 0 0 | |
| 61225 25 45 1 0 0 0 | |
| 61226 25 46 1 0 0 0 | |
| 61227 M END | |
| 61228 > <Name> | |
| 61229 26-2 | |
| 61230 | |
| 61231 > <Family> | |
| 61232 J.2 | |
| 61233 | |
| 61234 > <PC_uM> | |
| 61235 0.290000 | |
| 61236 | |
| 61237 > <TG_uM> | |
| 61238 0.048000 | |
| 61239 | |
| 61240 > <RL_uM> | |
| 61241 0.150000 | |
| 61242 | |
| 61243 > <set> | |
| 61244 1 | |
| 61245 | |
| 61246 $$$$ | |
| 61247 26-3 | |
| 61248 Cerius2 12180216033D 1 1.00000 | |
| 61249 Structure written by MMmdl. | |
| 61250 46 49 0 0 0 0 0 0 0 0999 V2000 | |
| 61251 -4.7815 -2.3146 1.6594 N 0 0 0 0 0 0 | |
| 61252 -4.4826 -3.6010 1.7560 C 0 0 0 0 0 0 | |
| 61253 -3.2475 -4.0735 1.8115 N 0 0 0 0 0 0 | |
| 61254 -2.2438 -3.2140 1.7696 C 0 0 0 0 0 0 | |
| 61255 -2.4052 -1.8270 1.6704 C 0 0 0 0 0 0 | |
| 61256 -3.7637 -1.4404 1.6161 C 0 0 0 0 0 0 | |
| 61257 -1.0475 -3.7884 1.8305 N 0 0 0 0 0 0 | |
| 61258 0.0593 -3.0171 1.7936 C 0 0 0 0 0 0 | |
| 61259 0.0519 -1.6350 1.6975 C 0 0 0 0 0 0 | |
| 61260 -1.2074 -1.0088 1.6372 C 0 0 0 0 0 0 | |
| 61261 1.3807 -0.9123 1.6518 C 0 0 0 0 0 0 | |
| 61262 -4.1809 -0.1213 1.5138 N 0 0 0 0 0 0 | |
| 61263 -5.5096 -4.4924 1.8007 N 0 0 0 0 0 0 | |
| 61264 -1.3050 0.4946 1.5439 C 0 0 0 0 0 0 | |
| 61265 1.7858 -0.4730 0.2368 C 0 0 0 0 0 0 | |
| 61266 2.1072 -1.6635 -0.6978 C 0 0 0 0 0 0 | |
| 61267 3.0783 -1.1333 -1.7598 C 0 0 0 0 0 0 | |
| 61268 3.8081 -0.0845 -0.9798 C 0 0 0 0 0 0 | |
| 61269 3.0841 0.2954 0.1570 C 0 0 0 0 0 0 | |
| 61270 5.0130 0.5166 -1.2956 C 0 0 0 0 0 0 | |
| 61271 5.4986 1.5105 -0.4426 C 0 0 0 0 0 0 | |
| 61272 4.7791 1.9053 0.6994 C 0 0 0 0 0 0 | |
| 61273 3.5553 1.2977 0.9978 C 0 0 0 0 0 0 | |
| 61274 5.3778 2.8974 1.4298 O 0 0 0 0 0 0 | |
| 61275 4.6975 3.3272 2.6080 C 0 0 0 0 0 0 | |
| 61276 0.9962 -3.5711 1.8436 H 0 0 0 0 0 0 | |
| 61277 2.1649 -1.5540 2.0780 H 0 0 0 0 0 0 | |
| 61278 1.3395 -0.0577 2.3375 H 0 0 0 0 0 0 | |
| 61279 -3.9602 0.4611 2.3177 H 0 0 0 0 0 0 | |
| 61280 -3.9131 0.3470 0.6517 H 0 0 0 0 0 0 | |
| 61281 -5.3159 -5.4802 1.8747 H 0 0 0 0 0 0 | |
| 61282 -6.4618 -4.1596 1.7604 H 0 0 0 0 0 0 | |
| 61283 -0.3362 0.9977 1.5515 H 0 0 0 0 0 0 | |
| 61284 -1.8531 0.8930 2.4024 H 0 0 0 0 0 0 | |
| 61285 -1.7899 0.7852 0.6075 H 0 0 0 0 0 0 | |
| 61286 1.0035 0.1434 -0.2240 H 0 0 0 0 0 0 | |
| 61287 1.2069 -2.0936 -1.1489 H 0 0 0 0 0 0 | |
| 61288 2.6039 -2.4661 -0.1344 H 0 0 0 0 0 0 | |
| 61289 2.5414 -0.6758 -2.5970 H 0 0 0 0 0 0 | |
| 61290 3.7415 -1.9227 -2.1243 H 0 0 0 0 0 0 | |
| 61291 5.5712 0.2296 -2.1830 H 0 0 0 0 0 0 | |
| 61292 6.4482 1.9911 -0.6748 H 0 0 0 0 0 0 | |
| 61293 2.9638 1.5925 1.8580 H 0 0 0 0 0 0 | |
| 61294 5.3063 4.1054 3.0781 H 0 0 0 0 0 0 | |
| 61295 4.5935 2.5058 3.3245 H 0 0 0 0 0 0 | |
| 61296 3.7254 3.7669 2.3619 H 0 0 0 0 0 0 | |
| 61297 1 2 2 0 0 0 | |
| 61298 1 6 1 0 0 0 | |
| 61299 2 3 1 0 0 0 | |
| 61300 2 13 1 0 0 0 | |
| 61301 3 4 2 0 0 0 | |
| 61302 4 5 1 0 0 0 | |
| 61303 4 7 1 0 0 0 | |
| 61304 5 6 2 0 0 0 | |
| 61305 5 10 1 0 0 0 | |
| 61306 6 12 1 0 0 0 | |
| 61307 7 8 2 0 0 0 | |
| 61308 8 9 1 0 0 0 | |
| 61309 8 26 1 0 0 0 | |
| 61310 9 10 2 0 0 0 | |
| 61311 9 11 1 0 0 0 | |
| 61312 10 14 1 0 0 0 | |
| 61313 11 15 1 0 0 0 | |
| 61314 11 27 1 0 0 0 | |
| 61315 11 28 1 0 0 0 | |
| 61316 12 29 1 0 0 0 | |
| 61317 12 30 1 0 0 0 | |
| 61318 13 31 1 0 0 0 | |
| 61319 13 32 1 0 0 0 | |
| 61320 14 33 1 0 0 0 | |
| 61321 14 34 1 0 0 0 | |
| 61322 14 35 1 0 0 0 | |
| 61323 15 16 1 0 0 0 | |
| 61324 15 19 1 0 0 0 | |
| 61325 15 36 1 0 0 0 | |
| 61326 16 17 1 0 0 0 | |
| 61327 16 37 1 0 0 0 | |
| 61328 16 38 1 0 0 0 | |
| 61329 17 18 1 0 0 0 | |
| 61330 17 39 1 0 0 0 | |
| 61331 17 40 1 0 0 0 | |
| 61332 18 19 2 0 0 0 | |
| 61333 18 20 1 0 0 0 | |
| 61334 19 23 1 0 0 0 | |
| 61335 20 21 2 0 0 0 | |
| 61336 20 41 1 0 0 0 | |
| 61337 21 22 1 0 0 0 | |
| 61338 21 42 1 0 0 0 | |
| 61339 22 23 2 0 0 0 | |
| 61340 22 24 1 0 0 0 | |
| 61341 23 43 1 0 0 0 | |
| 61342 24 25 1 0 0 0 | |
| 61343 25 44 1 0 0 0 | |
| 61344 25 45 1 0 0 0 | |
| 61345 25 46 1 0 0 0 | |
| 61346 M END | |
| 61347 > <Name> | |
| 61348 26-3 | |
| 61349 | |
| 61350 > <Family> | |
| 61351 J.2 | |
| 61352 | |
| 61353 > <PC_uM> | |
| 61354 0.250000 | |
| 61355 | |
| 61356 > <TG_uM> | |
| 61357 0.057000 | |
| 61358 | |
| 61359 > <RL_uM> | |
| 61360 0.170000 | |
| 61361 | |
| 61362 > <set> | |
| 61363 0 | |
| 61364 | |
| 61365 $$$$ | |
| 61366 10-18b | |
| 61367 Cerius2 12180216033D 1 1.00000 | |
| 61368 Structure written by MMmdl. | |
| 61369 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 61370 -2.9774 0.0490 0.1529 N 0 0 0 0 0 0 | |
| 61371 -2.9740 -1.2813 0.1082 C 0 0 0 0 0 0 | |
| 61372 -1.8791 -2.0343 0.0540 N 0 0 0 0 0 0 | |
| 61373 -0.7041 -1.4230 0.0345 C 0 0 0 0 0 0 | |
| 61374 -0.5860 -0.0362 0.0784 C 0 0 0 0 0 0 | |
| 61375 -1.7894 0.6656 0.1583 C 0 0 0 0 0 0 | |
| 61376 0.3750 -2.2085 -0.0334 N 0 0 0 0 0 0 | |
| 61377 1.6079 -1.6388 -0.0647 C 0 0 0 0 0 0 | |
| 61378 1.8347 -0.2749 -0.0389 C 0 0 0 0 0 0 | |
| 61379 0.7072 0.5386 0.0378 C 0 0 0 0 0 0 | |
| 61380 -1.8403 2.0479 0.1763 N 0 0 0 0 0 0 | |
| 61381 -4.1782 -1.9154 0.1182 N 0 0 0 0 0 0 | |
| 61382 3.2192 0.2937 -0.0700 C 0 0 0 0 0 0 | |
| 61383 3.5515 0.7468 1.2397 O 0 0 0 0 0 0 | |
| 61384 2.4362 -2.3443 -0.1137 H 0 0 0 0 0 0 | |
| 61385 0.8289 1.6198 0.0656 H 0 0 0 0 0 0 | |
| 61386 -1.1384 2.5521 0.7086 H 0 0 0 0 0 0 | |
| 61387 -2.7742 2.4447 0.2300 H 0 0 0 0 0 0 | |
| 61388 -4.2164 -2.9236 0.0871 H 0 0 0 0 0 0 | |
| 61389 -5.0282 -1.3724 0.1595 H 0 0 0 0 0 0 | |
| 61390 3.2716 1.1367 -0.7672 H 0 0 0 0 0 0 | |
| 61391 3.9539 -0.4565 -0.3809 H 0 0 0 0 0 0 | |
| 61392 4.4541 1.1212 1.1564 H 0 0 0 0 0 0 | |
| 61393 1 2 2 0 0 0 | |
| 61394 1 6 1 0 0 0 | |
| 61395 2 3 1 0 0 0 | |
| 61396 2 12 1 0 0 0 | |
| 61397 3 4 2 0 0 0 | |
| 61398 4 5 1 0 0 0 | |
| 61399 4 7 1 0 0 0 | |
| 61400 5 6 2 0 0 0 | |
| 61401 5 10 1 0 0 0 | |
| 61402 6 11 1 0 0 0 | |
| 61403 7 8 2 0 0 0 | |
| 61404 8 9 1 0 0 0 | |
| 61405 8 15 1 0 0 0 | |
| 61406 9 10 2 0 0 0 | |
| 61407 9 13 1 0 0 0 | |
| 61408 10 16 1 0 0 0 | |
| 61409 11 17 1 0 0 0 | |
| 61410 11 18 1 0 0 0 | |
| 61411 12 19 1 0 0 0 | |
| 61412 12 20 1 0 0 0 | |
| 61413 13 14 1 0 0 0 | |
| 61414 13 21 1 0 0 0 | |
| 61415 13 22 1 0 0 0 | |
| 61416 14 23 1 0 0 0 | |
| 61417 M END | |
| 61418 > <Name> | |
| 61419 10-18b | |
| 61420 | |
| 61421 > <Family> | |
| 61422 J.2 | |
| 61423 | |
| 61424 > <PC_uM> | |
| 61425 >104 | |
| 61426 | |
| 61427 > <TG_uM> | |
| 61428 >104 | |
| 61429 | |
| 61430 > <RL_uM> | |
| 61431 >104 | |
| 61432 | |
| 61433 > <set> | |
| 61434 1 | |
| 61435 | |
| 61436 $$$$ | |
| 61437 10-18c | |
| 61438 Cerius2 12180216033D 1 1.00000 | |
| 61439 Structure written by MMmdl. | |
| 61440 26 27 0 0 0 0 0 0 0 0999 V2000 | |
| 61441 -3.1251 -0.0617 0.1887 N 0 0 0 0 0 0 | |
| 61442 -3.0159 -1.3806 0.2385 C 0 0 0 0 0 0 | |
| 61443 -1.8622 -2.0296 0.2535 N 0 0 0 0 0 0 | |
| 61444 -0.7445 -1.3242 0.2168 C 0 0 0 0 0 0 | |
| 61445 -0.7036 0.0731 0.1626 C 0 0 0 0 0 0 | |
| 61446 -1.9912 0.6557 0.1513 C 0 0 0 0 0 0 | |
| 61447 0.3572 -2.0661 0.2360 N 0 0 0 0 0 0 | |
| 61448 1.5667 -1.4616 0.2022 C 0 0 0 0 0 0 | |
| 61449 1.7624 -0.0925 0.1475 C 0 0 0 0 0 0 | |
| 61450 0.6006 0.7073 0.1269 C 0 0 0 0 0 0 | |
| 61451 -2.2111 2.0245 0.1007 N 0 0 0 0 0 0 | |
| 61452 -4.1612 -2.1140 0.2764 N 0 0 0 0 0 0 | |
| 61453 3.1563 0.4868 0.1131 C 0 0 0 0 0 0 | |
| 61454 4.1637 -0.5244 0.1414 O 0 0 0 0 0 0 | |
| 61455 0.7272 2.2115 0.0677 C 0 0 0 0 0 0 | |
| 61456 2.4081 -2.1527 0.2217 H 0 0 0 0 0 0 | |
| 61457 -1.8852 2.5408 0.9142 H 0 0 0 0 0 0 | |
| 61458 -1.8986 2.4770 -0.7549 H 0 0 0 0 0 0 | |
| 61459 -4.1129 -3.1215 0.3145 H 0 0 0 0 0 0 | |
| 61460 -5.0552 -1.6451 0.2659 H 0 0 0 0 0 0 | |
| 61461 3.3119 1.1287 0.9862 H 0 0 0 0 0 0 | |
| 61462 3.2954 1.0617 -0.8082 H 0 0 0 0 0 0 | |
| 61463 5.0142 -0.0361 0.1149 H 0 0 0 0 0 0 | |
| 61464 0.2746 2.6652 0.9541 H 0 0 0 0 0 0 | |
| 61465 0.2604 2.5956 -0.8438 H 0 0 0 0 0 0 | |
| 61466 1.7625 2.5599 0.0462 H 0 0 0 0 0 0 | |
| 61467 1 2 2 0 0 0 | |
| 61468 1 6 1 0 0 0 | |
| 61469 2 3 1 0 0 0 | |
| 61470 2 12 1 0 0 0 | |
| 61471 3 4 2 0 0 0 | |
| 61472 4 5 1 0 0 0 | |
| 61473 4 7 1 0 0 0 | |
| 61474 5 6 2 0 0 0 | |
| 61475 5 10 1 0 0 0 | |
| 61476 6 11 1 0 0 0 | |
| 61477 7 8 2 0 0 0 | |
| 61478 8 9 1 0 0 0 | |
| 61479 8 16 1 0 0 0 | |
| 61480 9 10 2 0 0 0 | |
| 61481 9 13 1 0 0 0 | |
| 61482 10 15 1 0 0 0 | |
| 61483 11 17 1 0 0 0 | |
| 61484 11 18 1 0 0 0 | |
| 61485 12 19 1 0 0 0 | |
| 61486 12 20 1 0 0 0 | |
| 61487 13 14 1 0 0 0 | |
| 61488 13 21 1 0 0 0 | |
| 61489 13 22 1 0 0 0 | |
| 61490 14 23 1 0 0 0 | |
| 61491 15 24 1 0 0 0 | |
| 61492 15 25 1 0 0 0 | |
| 61493 15 26 1 0 0 0 | |
| 61494 M END | |
| 61495 > <Name> | |
| 61496 10-18c | |
| 61497 | |
| 61498 > <Family> | |
| 61499 J.2 | |
| 61500 | |
| 61501 > <PC_uM> | |
| 61502 10.500000 | |
| 61503 | |
| 61504 > <TG_uM> | |
| 61505 3.200000 | |
| 61506 | |
| 61507 > <RL_uM> | |
| 61508 8.500000 | |
| 61509 | |
| 61510 > <set> | |
| 61511 2 | |
| 61512 | |
| 61513 $$$$ | |
| 61514 31-4 | |
| 61515 Cerius2 12180216033D 1 1.00000 | |
| 61516 Structure written by MMmdl. | |
| 61517 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 61518 -4.6404 -0.6558 0.5843 N 0 0 0 0 0 0 | |
| 61519 -4.4515 -1.9543 0.3607 C 0 0 0 0 0 0 | |
| 61520 -3.2643 -2.5531 0.3366 N 0 0 0 0 0 0 | |
| 61521 -2.1875 -1.8092 0.5403 C 0 0 0 0 0 0 | |
| 61522 -2.2647 -0.4419 0.7873 C 0 0 0 0 0 0 | |
| 61523 -3.5541 0.0909 0.8157 C 0 0 0 0 0 0 | |
| 61524 -1.0105 -2.4395 0.4913 N 0 0 0 0 0 0 | |
| 61525 0.1406 -1.7370 0.6772 C 0 0 0 0 0 0 | |
| 61526 0.1613 -0.3733 0.9388 C 0 0 0 0 0 0 | |
| 61527 -1.0659 0.2830 0.9794 C 0 0 0 0 0 0 | |
| 61528 -3.7934 1.4387 1.0157 N 0 0 0 0 0 0 | |
| 61529 -5.5528 -2.7230 0.1402 N 0 0 0 0 0 0 | |
| 61530 1.4272 -2.5224 0.6512 C 0 0 0 0 0 0 | |
| 61531 2.6632 -1.6272 0.5045 C 0 0 0 0 0 0 | |
| 61532 2.5802 -0.5015 1.4438 N 0 0 0 0 0 0 | |
| 61533 1.4593 0.3815 1.0895 C 0 0 0 0 0 0 | |
| 61534 3.8521 0.2212 1.6178 C 0 0 0 0 0 0 | |
| 61535 4.4156 0.9354 0.4058 C 0 0 0 0 0 0 | |
| 61536 5.2524 0.2643 -0.4988 C 0 0 0 0 0 0 | |
| 61537 5.7727 0.9265 -1.6128 C 0 0 0 0 0 0 | |
| 61538 5.4671 2.2679 -1.8336 C 0 0 0 0 0 0 | |
| 61539 4.6439 2.9495 -0.9399 C 0 0 0 0 0 0 | |
| 61540 4.1229 2.2888 0.1744 C 0 0 0 0 0 0 | |
| 61541 -1.0964 1.3569 1.1534 H 0 0 0 0 0 0 | |
| 61542 -3.2264 1.9363 1.6948 H 0 0 0 0 0 0 | |
| 61543 -4.7730 1.7084 1.0082 H 0 0 0 0 0 0 | |
| 61544 -5.4495 -3.7120 -0.0327 H 0 0 0 0 0 0 | |
| 61545 -6.4686 -2.2984 0.1517 H 0 0 0 0 0 0 | |
| 61546 1.4003 -3.2451 -0.1723 H 0 0 0 0 0 0 | |
| 61547 1.4933 -3.0883 1.5889 H 0 0 0 0 0 0 | |
| 61548 2.7410 -1.2723 -0.5314 H 0 0 0 0 0 0 | |
| 61549 3.5494 -2.2397 0.7098 H 0 0 0 0 0 0 | |
| 61550 1.3356 1.1320 1.8797 H 0 0 0 0 0 0 | |
| 61551 1.6416 0.9039 0.1427 H 0 0 0 0 0 0 | |
| 61552 4.6095 -0.4791 1.9955 H 0 0 0 0 0 0 | |
| 61553 3.7345 0.9480 2.4330 H 0 0 0 0 0 0 | |
| 61554 5.5076 -0.7827 -0.3396 H 0 0 0 0 0 0 | |
| 61555 6.4192 0.3943 -2.3084 H 0 0 0 0 0 0 | |
| 61556 5.8732 2.7834 -2.7020 H 0 0 0 0 0 0 | |
| 61557 4.4076 3.9987 -1.1095 H 0 0 0 0 0 0 | |
| 61558 3.4846 2.8395 0.8646 H 0 0 0 0 0 0 | |
| 61559 1 2 2 0 0 0 | |
| 61560 1 6 1 0 0 0 | |
| 61561 2 3 1 0 0 0 | |
| 61562 2 12 1 0 0 0 | |
| 61563 3 4 2 0 0 0 | |
| 61564 4 5 1 0 0 0 | |
| 61565 4 7 1 0 0 0 | |
| 61566 5 6 2 0 0 0 | |
| 61567 5 10 1 0 0 0 | |
| 61568 6 11 1 0 0 0 | |
| 61569 7 8 2 0 0 0 | |
| 61570 8 9 1 0 0 0 | |
| 61571 8 13 1 0 0 0 | |
| 61572 9 10 2 0 0 0 | |
| 61573 9 16 1 0 0 0 | |
| 61574 10 24 1 0 0 0 | |
| 61575 11 25 1 0 0 0 | |
| 61576 11 26 1 0 0 0 | |
| 61577 12 27 1 0 0 0 | |
| 61578 12 28 1 0 0 0 | |
| 61579 13 14 1 0 0 0 | |
| 61580 13 29 1 0 0 0 | |
| 61581 13 30 1 0 0 0 | |
| 61582 14 15 1 0 0 0 | |
| 61583 14 31 1 0 0 0 | |
| 61584 14 32 1 0 0 0 | |
| 61585 15 16 1 0 0 0 | |
| 61586 15 17 1 0 0 0 | |
| 61587 16 33 1 0 0 0 | |
| 61588 16 34 1 0 0 0 | |
| 61589 17 18 1 0 0 0 | |
| 61590 17 35 1 0 0 0 | |
| 61591 17 36 1 0 0 0 | |
| 61592 18 19 2 0 0 0 | |
| 61593 18 23 1 0 0 0 | |
| 61594 19 20 1 0 0 0 | |
| 61595 19 37 1 0 0 0 | |
| 61596 20 21 2 0 0 0 | |
| 61597 20 38 1 0 0 0 | |
| 61598 21 22 1 0 0 0 | |
| 61599 21 39 1 0 0 0 | |
| 61600 22 23 2 0 0 0 | |
| 61601 22 40 1 0 0 0 | |
| 61602 23 41 1 0 0 0 | |
| 61603 M END | |
| 61604 > <Name> | |
| 61605 31-4 | |
| 61606 | |
| 61607 > <Family> | |
| 61608 J.3 | |
| 61609 | |
| 61610 > <PC_uM> | |
| 61611 16.000000 | |
| 61612 | |
| 61613 > <TG_uM> | |
| 61614 1.400000 | |
| 61615 | |
| 61616 > <RL_uM> | |
| 61617 N/A | |
| 61618 | |
| 61619 > <set> | |
| 61620 1 | |
| 61621 | |
| 61622 $$$$ | |
| 61623 31-3 | |
| 61624 Cerius2 12180216033D 1 1.00000 | |
| 61625 Structure written by MMmdl. | |
| 61626 60 63 0 0 0 0 0 0 0 0999 V2000 | |
| 61627 -4.8146 -1.7119 2.5761 N 0 0 0 0 0 0 | |
| 61628 -4.3996 -2.9671 2.7295 C 0 0 0 0 0 0 | |
| 61629 -3.1331 -3.3272 2.9109 N 0 0 0 0 0 0 | |
| 61630 -2.2113 -2.3754 2.9306 C 0 0 0 0 0 0 | |
| 61631 -2.5285 -1.0300 2.7733 C 0 0 0 0 0 0 | |
| 61632 -3.8864 -0.7488 2.6187 C 0 0 0 0 0 0 | |
| 61633 -0.9482 -2.7731 3.1086 N 0 0 0 0 0 0 | |
| 61634 0.0536 -1.8512 3.1319 C 0 0 0 0 0 0 | |
| 61635 -0.1677 -0.4880 2.9838 C 0 0 0 0 0 0 | |
| 61636 -1.4827 -0.0772 2.7838 C 0 0 0 0 0 0 | |
| 61637 -4.3606 0.5370 2.4343 N 0 0 0 0 0 0 | |
| 61638 -5.3403 -3.9511 2.6958 N 0 0 0 0 0 0 | |
| 61639 1.4428 -2.3684 3.4075 C 0 0 0 0 0 0 | |
| 61640 2.5373 -1.3306 3.1270 C 0 0 0 0 0 0 | |
| 61641 2.1512 -0.0272 3.6843 N 0 0 0 0 0 0 | |
| 61642 0.9761 0.4967 2.9739 C 0 0 0 0 0 0 | |
| 61643 3.2603 0.9380 3.7661 C 0 0 0 0 0 0 | |
| 61644 3.9622 1.2941 2.4703 C 0 0 0 0 0 0 | |
| 61645 3.5075 2.3605 1.6768 C 0 0 0 0 0 0 | |
| 61646 4.1452 2.6776 0.4752 C 0 0 0 0 0 0 | |
| 61647 5.2393 1.9196 0.0572 C 0 0 0 0 0 0 | |
| 61648 5.7353 0.8858 0.8543 C 0 0 0 0 0 0 | |
| 61649 5.0932 0.5714 2.0527 C 0 0 0 0 0 0 | |
| 61650 5.9192 2.2331 -1.2105 C 0 0 0 0 0 0 | |
| 61651 6.9692 2.8733 -1.1790 O 0 0 0 0 0 0 | |
| 61652 5.3849 1.7983 -2.3952 N 0 0 0 0 0 0 | |
| 61653 4.1747 0.9977 -2.6743 C 0 0 0 0 0 0 | |
| 61654 2.9078 1.8574 -2.4913 C 0 0 0 0 0 0 | |
| 61655 4.1725 -0.3518 -1.9395 C 0 0 0 0 0 0 | |
| 61656 1.8329 1.1698 -2.0536 O 0 0 0 0 0 0 | |
| 61657 2.8130 3.0517 -2.7553 O 0 0 0 0 0 0 | |
| 61658 3.4333 -1.4432 -2.7176 C 0 0 0 0 0 0 | |
| 61659 3.3972 -2.7278 -1.9310 C 0 0 0 0 0 0 | |
| 61660 3.7554 -3.7947 -2.6749 O 0 0 0 0 0 0 | |
| 61661 3.0734 -2.8488 -0.7584 O 0 0 0 0 0 0 | |
| 61662 -1.7014 0.9788 2.6372 H 0 0 0 0 0 0 | |
| 61663 -3.9359 1.2896 2.9667 H 0 0 0 0 0 0 | |
| 61664 -5.3687 0.6117 2.3333 H 0 0 0 0 0 0 | |
| 61665 -5.0624 -4.9152 2.8017 H 0 0 0 0 0 0 | |
| 61666 -6.3103 -3.7107 2.5534 H 0 0 0 0 0 0 | |
| 61667 1.6261 -3.2651 2.8042 H 0 0 0 0 0 0 | |
| 61668 1.4839 -2.6624 4.4645 H 0 0 0 0 0 0 | |
| 61669 2.7078 -1.2597 2.0444 H 0 0 0 0 0 0 | |
| 61670 3.4674 -1.6897 3.5838 H 0 0 0 0 0 0 | |
| 61671 0.6446 1.4209 3.4630 H 0 0 0 0 0 0 | |
| 61672 1.2055 0.7246 1.9260 H 0 0 0 0 0 0 | |
| 61673 4.0058 0.5501 4.4731 H 0 0 0 0 0 0 | |
| 61674 2.9015 1.8604 4.2415 H 0 0 0 0 0 0 | |
| 61675 2.6504 2.9540 1.9935 H 0 0 0 0 0 0 | |
| 61676 3.7869 3.5136 -0.1213 H 0 0 0 0 0 0 | |
| 61677 6.6071 0.3152 0.5409 H 0 0 0 0 0 0 | |
| 61678 5.4796 -0.2449 2.6617 H 0 0 0 0 0 0 | |
| 61679 5.9125 2.0823 -3.2155 H 0 0 0 0 0 0 | |
| 61680 4.2256 0.7988 -3.7538 H 0 0 0 0 0 0 | |
| 61681 3.7208 -0.2486 -0.9468 H 0 0 0 0 0 0 | |
| 61682 5.2041 -0.6926 -1.7809 H 0 0 0 0 0 0 | |
| 61683 1.0909 1.8184 -2.0143 H 0 0 0 0 0 0 | |
| 61684 3.9428 -1.6190 -3.6727 H 0 0 0 0 0 0 | |
| 61685 2.4000 -1.1631 -2.9414 H 0 0 0 0 0 0 | |
| 61686 3.7037 -4.5754 -2.0721 H 0 0 0 0 0 0 | |
| 61687 1 2 2 0 0 0 | |
| 61688 1 6 1 0 0 0 | |
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| 61690 2 12 1 0 0 0 | |
| 61691 3 4 2 0 0 0 | |
| 61692 4 5 1 0 0 0 | |
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| 61694 5 6 2 0 0 0 | |
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| 61696 6 11 1 0 0 0 | |
| 61697 7 8 2 0 0 0 | |
| 61698 8 9 1 0 0 0 | |
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| 61707 13 14 1 0 0 0 | |
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| 61720 18 19 2 0 0 0 | |
| 61721 18 23 1 0 0 0 | |
| 61722 19 20 1 0 0 0 | |
| 61723 19 49 1 0 0 0 | |
| 61724 20 21 2 0 0 0 | |
| 61725 20 50 1 0 0 0 | |
| 61726 21 22 1 0 0 0 | |
| 61727 21 24 1 0 0 0 | |
| 61728 22 23 2 0 0 0 | |
| 61729 22 51 1 0 0 0 | |
| 61730 23 52 1 0 0 0 | |
| 61731 24 25 2 0 0 0 | |
| 61732 24 26 1 0 0 0 | |
| 61733 26 27 1 0 0 0 | |
| 61734 26 53 1 0 0 0 | |
| 61735 27 28 1 0 0 0 | |
| 61736 27 29 1 0 0 0 | |
| 61737 27 54 1 0 0 0 | |
| 61738 28 30 1 0 0 0 | |
| 61739 28 31 2 0 0 0 | |
| 61740 29 32 1 0 0 0 | |
| 61741 29 55 1 0 0 0 | |
| 61742 29 56 1 0 0 0 | |
| 61743 30 57 1 0 0 0 | |
| 61744 32 33 1 0 0 0 | |
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| 61747 33 34 1 0 0 0 | |
| 61748 33 35 2 0 0 0 | |
| 61749 34 60 1 0 0 0 | |
| 61750 M END | |
| 61751 > <Name> | |
| 61752 31-3 | |
| 61753 | |
| 61754 > <Family> | |
| 61755 J.3 | |
| 61756 | |
| 61757 > <PC_uM> | |
| 61758 1.800000 | |
| 61759 | |
| 61760 > <TG_uM> | |
| 61761 0.900000 | |
| 61762 | |
| 61763 > <RL_uM> | |
| 61764 N/A | |
| 61765 | |
| 61766 > <set> | |
| 61767 1 | |
| 61768 | |
| 61769 $$$$ | |
| 61770 31-5 | |
| 61771 Cerius2 12180216033D 1 1.00000 | |
| 61772 Structure written by MMmdl. | |
| 61773 45 48 0 0 0 0 0 0 0 0999 V2000 | |
| 61774 -5.0485 -1.3194 1.5668 N 0 0 0 0 0 0 | |
| 61775 -4.6752 -2.5836 1.3884 C 0 0 0 0 0 0 | |
| 61776 -3.4135 -2.9948 1.3177 N 0 0 0 0 0 0 | |
| 61777 -2.4542 -2.0876 1.4319 C 0 0 0 0 0 0 | |
| 61778 -2.7255 -0.7364 1.6307 C 0 0 0 0 0 0 | |
| 61779 -4.0802 -0.4063 1.7075 C 0 0 0 0 0 0 | |
| 61780 -1.1998 -2.5383 1.3544 N 0 0 0 0 0 0 | |
| 61781 -0.1590 -1.6689 1.4750 C 0 0 0 0 0 0 | |
| 61782 -0.3323 -0.3054 1.6794 C 0 0 0 0 0 0 | |
| 61783 -1.6415 0.1656 1.7395 C 0 0 0 0 0 0 | |
| 61784 -4.5227 0.8940 1.8677 N 0 0 0 0 0 0 | |
| 61785 -5.6585 -3.5185 1.2818 N 0 0 0 0 0 0 | |
| 61786 1.2253 -2.2684 1.4636 C 0 0 0 0 0 0 | |
| 61787 2.3389 -1.2197 1.3359 C 0 0 0 0 0 0 | |
| 61788 2.0632 -0.0778 2.2176 N 0 0 0 0 0 0 | |
| 61789 0.8515 0.6259 1.7744 C 0 0 0 0 0 0 | |
| 61790 3.2122 0.8175 2.4238 C 0 0 0 0 0 0 | |
| 61791 3.9022 1.3710 1.1935 C 0 0 0 0 0 0 | |
| 61792 3.4091 2.4990 0.5290 C 0 0 0 0 0 0 | |
| 61793 4.0719 3.0092 -0.5907 C 0 0 0 0 0 0 | |
| 61794 5.2452 2.4126 -1.0583 C 0 0 0 0 0 0 | |
| 61795 5.7478 1.2918 -0.3994 C 0 0 0 0 0 0 | |
| 61796 5.0795 0.7750 0.7164 C 0 0 0 0 0 0 | |
| 61797 5.7976 3.0188 -2.1521 O 0 0 0 0 0 0 | |
| 61798 7.0271 2.4803 -2.6327 C 0 0 0 0 0 0 | |
| 61799 -1.8259 1.2298 1.8770 H 0 0 0 0 0 0 | |
| 61800 -4.0150 1.5080 2.4960 H 0 0 0 0 0 0 | |
| 61801 -5.5347 0.9982 1.9047 H 0 0 0 0 0 0 | |
| 61802 -5.4188 -4.4927 1.1767 H 0 0 0 0 0 0 | |
| 61803 -6.6230 -3.2346 1.3770 H 0 0 0 0 0 0 | |
| 61804 1.3060 -2.9905 0.6436 H 0 0 0 0 0 0 | |
| 61805 1.3543 -2.8201 2.4039 H 0 0 0 0 0 0 | |
| 61806 2.4194 -0.8949 0.2901 H 0 0 0 0 0 0 | |
| 61807 3.2869 -1.7003 1.6037 H 0 0 0 0 0 0 | |
| 61808 0.6127 1.4154 2.4984 H 0 0 0 0 0 0 | |
| 61809 0.9878 1.0886 0.7893 H 0 0 0 0 0 0 | |
| 61810 3.9561 0.2770 3.0250 H 0 0 0 0 0 0 | |
| 61811 2.9175 1.6568 3.0676 H 0 0 0 0 0 0 | |
| 61812 2.5082 2.9991 0.8798 H 0 0 0 0 0 0 | |
| 61813 3.6671 3.8854 -1.0957 H 0 0 0 0 0 0 | |
| 61814 6.6573 0.7925 -0.7214 H 0 0 0 0 0 0 | |
| 61815 5.4947 -0.0973 1.2215 H 0 0 0 0 0 0 | |
| 61816 7.3386 3.0861 -3.4889 H 0 0 0 0 0 0 | |
| 61817 6.8975 1.4507 -2.9820 H 0 0 0 0 0 0 | |
| 61818 7.8129 2.5485 -1.8730 H 0 0 0 0 0 0 | |
| 61819 1 2 2 0 0 0 | |
| 61820 1 6 1 0 0 0 | |
| 61821 2 3 1 0 0 0 | |
| 61822 2 12 1 0 0 0 | |
| 61823 3 4 2 0 0 0 | |
| 61824 4 5 1 0 0 0 | |
| 61825 4 7 1 0 0 0 | |
| 61826 5 6 2 0 0 0 | |
| 61827 5 10 1 0 0 0 | |
| 61828 6 11 1 0 0 0 | |
| 61829 7 8 2 0 0 0 | |
| 61830 8 9 1 0 0 0 | |
| 61831 8 13 1 0 0 0 | |
| 61832 9 10 2 0 0 0 | |
| 61833 9 16 1 0 0 0 | |
| 61834 10 26 1 0 0 0 | |
| 61835 11 27 1 0 0 0 | |
| 61836 11 28 1 0 0 0 | |
| 61837 12 29 1 0 0 0 | |
| 61838 12 30 1 0 0 0 | |
| 61839 13 14 1 0 0 0 | |
| 61840 13 31 1 0 0 0 | |
| 61841 13 32 1 0 0 0 | |
| 61842 14 15 1 0 0 0 | |
| 61843 14 33 1 0 0 0 | |
| 61844 14 34 1 0 0 0 | |
| 61845 15 16 1 0 0 0 | |
| 61846 15 17 1 0 0 0 | |
| 61847 16 35 1 0 0 0 | |
| 61848 16 36 1 0 0 0 | |
| 61849 17 18 1 0 0 0 | |
| 61850 17 37 1 0 0 0 | |
| 61851 17 38 1 0 0 0 | |
| 61852 18 19 2 0 0 0 | |
| 61853 18 23 1 0 0 0 | |
| 61854 19 20 1 0 0 0 | |
| 61855 19 39 1 0 0 0 | |
| 61856 20 21 2 0 0 0 | |
| 61857 20 40 1 0 0 0 | |
| 61858 21 22 1 0 0 0 | |
| 61859 21 24 1 0 0 0 | |
| 61860 22 23 2 0 0 0 | |
| 61861 22 41 1 0 0 0 | |
| 61862 23 42 1 0 0 0 | |
| 61863 24 25 1 0 0 0 | |
| 61864 25 43 1 0 0 0 | |
| 61865 25 44 1 0 0 0 | |
| 61866 25 45 1 0 0 0 | |
| 61867 M END | |
| 61868 > <Name> | |
| 61869 31-5 | |
| 61870 | |
| 61871 > <Family> | |
| 61872 J.3 | |
| 61873 | |
| 61874 > <PC_uM> | |
| 61875 >15 | |
| 61876 | |
| 61877 > <TG_uM> | |
| 61878 2.900000 | |
| 61879 | |
| 61880 > <RL_uM> | |
| 61881 N/A | |
| 61882 | |
| 61883 > <set> | |
| 61884 2 | |
| 61885 | |
| 61886 $$$$ | |
| 61887 31-6 | |
| 61888 Cerius2 12180216033D 1 1.00000 | |
| 61889 Structure written by MMmdl. | |
| 61890 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 61891 -5.8838 -1.8153 1.8411 N 0 0 0 0 0 0 | |
| 61892 -5.3918 -3.0482 1.9332 C 0 0 0 0 0 0 | |
| 61893 -4.0958 -3.3442 1.9865 N 0 0 0 0 0 0 | |
| 61894 -3.2241 -2.3460 1.9306 C 0 0 0 0 0 0 | |
| 61895 -3.6250 -1.0155 1.8293 C 0 0 0 0 0 0 | |
| 61896 -5.0046 -0.8058 1.8061 C 0 0 0 0 0 0 | |
| 61897 -1.9289 -2.6750 1.9764 N 0 0 0 0 0 0 | |
| 61898 -0.9794 -1.7004 1.9105 C 0 0 0 0 0 0 | |
| 61899 -1.2868 -0.3494 1.8106 C 0 0 0 0 0 0 | |
| 61900 -2.6348 -0.0093 1.7566 C 0 0 0 0 0 0 | |
| 61901 -5.5601 0.4536 1.6756 N 0 0 0 0 0 0 | |
| 61902 -6.2833 -4.0776 1.9704 N 0 0 0 0 0 0 | |
| 61903 0.4570 -2.1419 2.0382 C 0 0 0 0 0 0 | |
| 61904 1.4669 -1.0454 1.6742 C 0 0 0 0 0 0 | |
| 61905 1.0623 0.2353 2.2657 N 0 0 0 0 0 0 | |
| 61906 -0.2068 0.6961 1.6952 C 0 0 0 0 0 0 | |
| 61907 2.1145 1.2609 2.2848 C 0 0 0 0 0 0 | |
| 61908 2.9583 1.4335 1.0369 C 0 0 0 0 0 0 | |
| 61909 2.4294 1.9658 -0.1480 C 0 0 0 0 0 0 | |
| 61910 3.2198 2.1085 -1.2935 C 0 0 0 0 0 0 | |
| 61911 4.5724 1.7762 -1.2363 C 0 0 0 0 0 0 | |
| 61912 5.1306 1.2707 -0.0571 C 0 0 0 0 0 0 | |
| 61913 4.3229 1.0886 1.0673 C 0 0 0 0 0 0 | |
| 61914 6.4716 1.0030 -0.1335 O 0 0 0 0 0 0 | |
| 61915 7.0950 0.4715 1.0357 C 0 0 0 0 0 0 | |
| 61916 2.5623 2.5930 -2.3910 O 0 0 0 0 0 0 | |
| 61917 3.2723 2.5563 -3.6300 C 0 0 0 0 0 0 | |
| 61918 -2.9221 1.0355 1.6543 H 0 0 0 0 0 0 | |
| 61919 -5.1263 1.2301 2.1629 H 0 0 0 0 0 0 | |
| 61920 -6.5764 0.4725 1.6686 H 0 0 0 0 0 0 | |
| 61921 -5.9558 -5.0300 2.0176 H 0 0 0 0 0 0 | |
| 61922 -7.2715 -3.8807 1.9073 H 0 0 0 0 0 0 | |
| 61923 0.6287 -3.0195 1.4017 H 0 0 0 0 0 0 | |
| 61924 0.6174 -2.4514 3.0788 H 0 0 0 0 0 0 | |
| 61925 1.5395 -0.9638 0.5811 H 0 0 0 0 0 0 | |
| 61926 2.4525 -1.3556 2.0459 H 0 0 0 0 0 0 | |
| 61927 -0.5348 1.5954 2.2309 H 0 0 0 0 0 0 | |
| 61928 -0.1104 0.9494 0.6337 H 0 0 0 0 0 0 | |
| 61929 2.7804 1.0028 3.1184 H 0 0 0 0 0 0 | |
| 61930 1.7013 2.2372 2.5668 H 0 0 0 0 0 0 | |
| 61931 1.3901 2.2820 -0.1896 H 0 0 0 0 0 0 | |
| 61932 5.2252 1.9144 -2.0936 H 0 0 0 0 0 0 | |
| 61933 4.7367 0.6919 1.9934 H 0 0 0 0 0 0 | |
| 61934 8.1570 0.3303 0.8100 H 0 0 0 0 0 0 | |
| 61935 6.6758 -0.5078 1.2936 H 0 0 0 0 0 0 | |
| 61936 7.0239 1.1688 1.8772 H 0 0 0 0 0 0 | |
| 61937 2.5735 2.8309 -4.4257 H 0 0 0 0 0 0 | |
| 61938 3.6436 1.5498 -3.8500 H 0 0 0 0 0 0 | |
| 61939 4.0854 3.2890 -3.6321 H 0 0 0 0 0 0 | |
| 61940 1 2 2 0 0 0 | |
| 61941 1 6 1 0 0 0 | |
| 61942 2 3 1 0 0 0 | |
| 61943 2 12 1 0 0 0 | |
| 61944 3 4 2 0 0 0 | |
| 61945 4 5 1 0 0 0 | |
| 61946 4 7 1 0 0 0 | |
| 61947 5 6 2 0 0 0 | |
| 61948 5 10 1 0 0 0 | |
| 61949 6 11 1 0 0 0 | |
| 61950 7 8 2 0 0 0 | |
| 61951 8 9 1 0 0 0 | |
| 61952 8 13 1 0 0 0 | |
| 61953 9 10 2 0 0 0 | |
| 61954 9 16 1 0 0 0 | |
| 61955 10 28 1 0 0 0 | |
| 61956 11 29 1 0 0 0 | |
| 61957 11 30 1 0 0 0 | |
| 61958 12 31 1 0 0 0 | |
| 61959 12 32 1 0 0 0 | |
| 61960 13 14 1 0 0 0 | |
| 61961 13 33 1 0 0 0 | |
| 61962 13 34 1 0 0 0 | |
| 61963 14 15 1 0 0 0 | |
| 61964 14 35 1 0 0 0 | |
| 61965 14 36 1 0 0 0 | |
| 61966 15 16 1 0 0 0 | |
| 61967 15 17 1 0 0 0 | |
| 61968 16 37 1 0 0 0 | |
| 61969 16 38 1 0 0 0 | |
| 61970 17 18 1 0 0 0 | |
| 61971 17 39 1 0 0 0 | |
| 61972 17 40 1 0 0 0 | |
| 61973 18 19 2 0 0 0 | |
| 61974 18 23 1 0 0 0 | |
| 61975 19 20 1 0 0 0 | |
| 61976 19 41 1 0 0 0 | |
| 61977 20 21 2 0 0 0 | |
| 61978 20 26 1 0 0 0 | |
| 61979 21 22 1 0 0 0 | |
| 61980 21 42 1 0 0 0 | |
| 61981 22 23 2 0 0 0 | |
| 61982 22 24 1 0 0 0 | |
| 61983 23 43 1 0 0 0 | |
| 61984 24 25 1 0 0 0 | |
| 61985 25 44 1 0 0 0 | |
| 61986 25 45 1 0 0 0 | |
| 61987 25 46 1 0 0 0 | |
| 61988 26 27 1 0 0 0 | |
| 61989 27 47 1 0 0 0 | |
| 61990 27 48 1 0 0 0 | |
| 61991 27 49 1 0 0 0 | |
| 61992 M END | |
| 61993 > <Name> | |
| 61994 31-6 | |
| 61995 | |
| 61996 > <Family> | |
| 61997 J.3 | |
| 61998 | |
| 61999 > <PC_uM> | |
| 62000 14.000000 | |
| 62001 | |
| 62002 > <TG_uM> | |
| 62003 2.700000 | |
| 62004 | |
| 62005 > <RL_uM> | |
| 62006 N/A | |
| 62007 | |
| 62008 > <set> | |
| 62009 1 | |
| 62010 | |
| 62011 $$$$ | |
| 62012 31-7 | |
| 62013 Cerius2 12180216033D 1 1.00000 | |
| 62014 Structure written by MMmdl. | |
| 62015 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 62016 -4.7188 -0.9866 0.8200 N 0 0 0 0 0 0 | |
| 62017 -4.4444 -2.2850 0.7172 C 0 0 0 0 0 0 | |
| 62018 -3.2219 -2.8061 0.7642 N 0 0 0 0 0 0 | |
| 62019 -2.1982 -1.9791 0.9145 C 0 0 0 0 0 0 | |
| 62020 -2.3656 -0.6032 1.0346 C 0 0 0 0 0 0 | |
| 62021 -3.6863 -0.1540 0.9976 C 0 0 0 0 0 0 | |
| 62022 -0.9833 -2.5339 0.9407 N 0 0 0 0 0 0 | |
| 62023 0.1182 -1.7452 1.0755 C 0 0 0 0 0 0 | |
| 62024 0.0499 -0.3645 1.2078 C 0 0 0 0 0 0 | |
| 62025 -1.2182 0.2111 1.1758 C 0 0 0 0 0 0 | |
| 62026 -4.0134 1.1882 1.0715 N 0 0 0 0 0 0 | |
| 62027 -5.4906 -3.1396 0.5511 N 0 0 0 0 0 0 | |
| 62028 1.4501 -2.4468 1.1389 C 0 0 0 0 0 0 | |
| 62029 2.6157 -1.5076 0.8145 C 0 0 0 0 0 0 | |
| 62030 2.4958 -0.2821 1.6004 N 0 0 0 0 0 0 | |
| 62031 1.2871 0.4929 1.3220 C 0 0 0 0 0 0 | |
| 62032 3.7238 0.5080 1.7514 C 0 0 0 0 0 0 | |
| 62033 4.4282 1.1407 0.5590 C 0 0 0 0 0 0 | |
| 62034 3.9143 1.1468 -0.7483 C 0 0 0 0 0 0 | |
| 62035 4.6060 1.7533 -1.8042 C 0 0 0 0 0 0 | |
| 62036 5.8272 2.3728 -1.5722 C 0 0 0 0 0 0 | |
| 62037 6.3638 2.3954 -0.2923 C 0 0 0 0 0 0 | |
| 62038 5.6704 1.7885 0.7613 C 0 0 0 0 0 0 | |
| 62039 6.6729 3.1172 -2.8727 Cl 0 0 0 0 0 0 | |
| 62040 6.4095 1.8792 2.3280 Cl 0 0 0 0 0 0 | |
| 62041 -1.3197 1.2919 1.2541 H 0 0 0 0 0 0 | |
| 62042 -3.4914 1.7802 1.7097 H 0 0 0 0 0 0 | |
| 62043 -5.0076 1.3927 1.0272 H 0 0 0 0 0 0 | |
| 62044 -5.3217 -4.1312 0.4682 H 0 0 0 0 0 0 | |
| 62045 -6.4312 -2.7756 0.5105 H 0 0 0 0 0 0 | |
| 62046 1.4565 -3.2912 0.4401 H 0 0 0 0 0 0 | |
| 62047 1.5710 -2.8523 2.1512 H 0 0 0 0 0 0 | |
| 62048 2.6246 -1.3040 -0.2610 H 0 0 0 0 0 0 | |
| 62049 3.5497 -2.0315 1.0515 H 0 0 0 0 0 0 | |
| 62050 1.1304 1.2026 2.1440 H 0 0 0 0 0 0 | |
| 62051 1.3735 1.0719 0.3980 H 0 0 0 0 0 0 | |
| 62052 4.4471 -0.1545 2.2452 H 0 0 0 0 0 0 | |
| 62053 3.5122 1.3094 2.4721 H 0 0 0 0 0 0 | |
| 62054 2.9635 0.6843 -0.9920 H 0 0 0 0 0 0 | |
| 62055 4.1766 1.7349 -2.8039 H 0 0 0 0 0 0 | |
| 62056 7.3173 2.8848 -0.1108 H 0 0 0 0 0 0 | |
| 62057 1 2 2 0 0 0 | |
| 62058 1 6 1 0 0 0 | |
| 62059 2 3 1 0 0 0 | |
| 62060 2 12 1 0 0 0 | |
| 62061 3 4 2 0 0 0 | |
| 62062 4 5 1 0 0 0 | |
| 62063 4 7 1 0 0 0 | |
| 62064 5 6 2 0 0 0 | |
| 62065 5 10 1 0 0 0 | |
| 62066 6 11 1 0 0 0 | |
| 62067 7 8 2 0 0 0 | |
| 62068 8 9 1 0 0 0 | |
| 62069 8 13 1 0 0 0 | |
| 62070 9 10 2 0 0 0 | |
| 62071 9 16 1 0 0 0 | |
| 62072 10 26 1 0 0 0 | |
| 62073 11 27 1 0 0 0 | |
| 62074 11 28 1 0 0 0 | |
| 62075 12 29 1 0 0 0 | |
| 62076 12 30 1 0 0 0 | |
| 62077 13 14 1 0 0 0 | |
| 62078 13 31 1 0 0 0 | |
| 62079 13 32 1 0 0 0 | |
| 62080 14 15 1 0 0 0 | |
| 62081 14 33 1 0 0 0 | |
| 62082 14 34 1 0 0 0 | |
| 62083 15 16 1 0 0 0 | |
| 62084 15 17 1 0 0 0 | |
| 62085 16 35 1 0 0 0 | |
| 62086 16 36 1 0 0 0 | |
| 62087 17 18 1 0 0 0 | |
| 62088 17 37 1 0 0 0 | |
| 62089 17 38 1 0 0 0 | |
| 62090 18 19 2 0 0 0 | |
| 62091 18 23 1 0 0 0 | |
| 62092 19 20 1 0 0 0 | |
| 62093 19 39 1 0 0 0 | |
| 62094 20 21 2 0 0 0 | |
| 62095 20 40 1 0 0 0 | |
| 62096 21 22 1 0 0 0 | |
| 62097 21 24 1 0 0 0 | |
| 62098 22 23 2 0 0 0 | |
| 62099 22 41 1 0 0 0 | |
| 62100 23 25 1 0 0 0 | |
| 62101 M END | |
| 62102 > <Name> | |
| 62103 31-7 | |
| 62104 | |
| 62105 > <Family> | |
| 62106 J.3 | |
| 62107 | |
| 62108 > <PC_uM> | |
| 62109 4.000000 | |
| 62110 | |
| 62111 > <TG_uM> | |
| 62112 2.100000 | |
| 62113 | |
| 62114 > <RL_uM> | |
| 62115 N/A | |
| 62116 | |
| 62117 > <set> | |
| 62118 2 | |
| 62119 | |
| 62120 $$$$ | |
| 62121 31-8 | |
| 62122 Cerius2 12180216033D 1 1.00000 | |
| 62123 Structure written by MMmdl. | |
| 62124 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 62125 -4.8616 -0.8227 0.8501 N 0 0 0 0 0 0 | |
| 62126 -4.6819 -2.1228 0.6282 C 0 0 0 0 0 0 | |
| 62127 -3.4992 -2.7303 0.6063 N 0 0 0 0 0 0 | |
| 62128 -2.4174 -1.9939 0.8107 C 0 0 0 0 0 0 | |
| 62129 -2.4846 -0.6258 1.0562 C 0 0 0 0 0 0 | |
| 62130 -3.7701 -0.0835 1.0818 C 0 0 0 0 0 0 | |
| 62131 -1.2455 -2.6332 0.7639 N 0 0 0 0 0 0 | |
| 62132 -0.0893 -1.9393 0.9493 C 0 0 0 0 0 0 | |
| 62133 -0.0585 -0.5755 1.2098 C 0 0 0 0 0 0 | |
| 62134 -1.2805 0.0901 1.2491 C 0 0 0 0 0 0 | |
| 62135 -3.9998 1.2664 1.2790 N 0 0 0 0 0 0 | |
| 62136 -5.7881 -2.8840 0.4064 N 0 0 0 0 0 0 | |
| 62137 1.1913 -2.7338 0.9230 C 0 0 0 0 0 0 | |
| 62138 2.4323 -1.8471 0.7673 C 0 0 0 0 0 0 | |
| 62139 2.3617 -0.7206 1.7065 N 0 0 0 0 0 0 | |
| 62140 1.2450 0.1701 1.3595 C 0 0 0 0 0 0 | |
| 62141 3.6395 -0.0104 1.8810 C 0 0 0 0 0 0 | |
| 62142 4.1987 0.7090 0.6701 C 0 0 0 0 0 0 | |
| 62143 5.0193 0.0390 -0.2482 C 0 0 0 0 0 0 | |
| 62144 5.5309 0.7055 -1.3648 C 0 0 0 0 0 0 | |
| 62145 5.2338 2.0537 -1.5772 C 0 0 0 0 0 0 | |
| 62146 4.4239 2.7373 -0.6651 C 0 0 0 0 0 0 | |
| 62147 3.9130 2.0673 0.4525 C 0 0 0 0 0 0 | |
| 62148 5.8972 2.8171 -2.9794 Cl 0 0 0 0 0 0 | |
| 62149 4.0152 4.4064 -0.8602 Cl 0 0 0 0 0 0 | |
| 62150 -1.3028 1.1644 1.4226 H 0 0 0 0 0 0 | |
| 62151 -3.4296 1.7611 1.9575 H 0 0 0 0 0 0 | |
| 62152 -4.9774 1.5432 1.2703 H 0 0 0 0 0 0 | |
| 62153 -5.6911 -3.8738 0.2340 H 0 0 0 0 0 0 | |
| 62154 -6.7010 -2.4532 0.4162 H 0 0 0 0 0 0 | |
| 62155 1.1566 -3.4611 0.1037 H 0 0 0 0 0 0 | |
| 62156 1.2572 -3.2949 1.8636 H 0 0 0 0 0 0 | |
| 62157 2.5060 -1.4931 -0.2693 H 0 0 0 0 0 0 | |
| 62158 3.3157 -2.4654 0.9673 H 0 0 0 0 0 0 | |
| 62159 1.1288 0.9193 2.1522 H 0 0 0 0 0 0 | |
| 62160 1.4273 0.6944 0.4136 H 0 0 0 0 0 0 | |
| 62161 4.3944 -0.7189 2.2483 H 0 0 0 0 0 0 | |
| 62162 3.5324 0.7107 2.7027 H 0 0 0 0 0 0 | |
| 62163 5.2694 -1.0112 -0.1006 H 0 0 0 0 0 0 | |
| 62164 6.1629 0.1623 -2.0642 H 0 0 0 0 0 0 | |
| 62165 3.2862 2.6062 1.1616 H 0 0 0 0 0 0 | |
| 62166 1 2 2 0 0 0 | |
| 62167 1 6 1 0 0 0 | |
| 62168 2 3 1 0 0 0 | |
| 62169 2 12 1 0 0 0 | |
| 62170 3 4 2 0 0 0 | |
| 62171 4 5 1 0 0 0 | |
| 62172 4 7 1 0 0 0 | |
| 62173 5 6 2 0 0 0 | |
| 62174 5 10 1 0 0 0 | |
| 62175 6 11 1 0 0 0 | |
| 62176 7 8 2 0 0 0 | |
| 62177 8 9 1 0 0 0 | |
| 62178 8 13 1 0 0 0 | |
| 62179 9 10 2 0 0 0 | |
| 62180 9 16 1 0 0 0 | |
| 62181 10 26 1 0 0 0 | |
| 62182 11 27 1 0 0 0 | |
| 62183 11 28 1 0 0 0 | |
| 62184 12 29 1 0 0 0 | |
| 62185 12 30 1 0 0 0 | |
| 62186 13 14 1 0 0 0 | |
| 62187 13 31 1 0 0 0 | |
| 62188 13 32 1 0 0 0 | |
| 62189 14 15 1 0 0 0 | |
| 62190 14 33 1 0 0 0 | |
| 62191 14 34 1 0 0 0 | |
| 62192 15 16 1 0 0 0 | |
| 62193 15 17 1 0 0 0 | |
| 62194 16 35 1 0 0 0 | |
| 62195 16 36 1 0 0 0 | |
| 62196 17 18 1 0 0 0 | |
| 62197 17 37 1 0 0 0 | |
| 62198 17 38 1 0 0 0 | |
| 62199 18 19 2 0 0 0 | |
| 62200 18 23 1 0 0 0 | |
| 62201 19 20 1 0 0 0 | |
| 62202 19 39 1 0 0 0 | |
| 62203 20 21 2 0 0 0 | |
| 62204 20 40 1 0 0 0 | |
| 62205 21 22 1 0 0 0 | |
| 62206 21 24 1 0 0 0 | |
| 62207 22 23 2 0 0 0 | |
| 62208 22 25 1 0 0 0 | |
| 62209 23 41 1 0 0 0 | |
| 62210 M END | |
| 62211 > <Name> | |
| 62212 31-8 | |
| 62213 | |
| 62214 > <Family> | |
| 62215 J.3 | |
| 62216 | |
| 62217 > <PC_uM> | |
| 62218 5.000000 | |
| 62219 | |
| 62220 > <TG_uM> | |
| 62221 5.100000 | |
| 62222 | |
| 62223 > <RL_uM> | |
| 62224 N/A | |
| 62225 | |
| 62226 > <set> | |
| 62227 1 | |
| 62228 | |
| 62229 $$$$ | |
| 62230 31-9 | |
| 62231 Cerius2 12180216033D 1 1.00000 | |
| 62232 Structure written by MMmdl. | |
| 62233 44 47 0 0 0 0 0 0 0 0999 V2000 | |
| 62234 -5.3793 0.3922 -3.6927 N 0 0 0 0 0 0 | |
| 62235 -5.4200 -0.9298 -3.8413 C 0 0 0 0 0 0 | |
| 62236 -4.4765 -1.7678 -3.4220 N 0 0 0 0 0 0 | |
| 62237 -3.4130 -1.2565 -2.8207 C 0 0 0 0 0 0 | |
| 62238 -3.2633 0.1101 -2.6087 C 0 0 0 0 0 0 | |
| 62239 -4.3163 0.9058 -3.0621 C 0 0 0 0 0 0 | |
| 62240 -2.4772 -2.1241 -2.4255 N 0 0 0 0 0 0 | |
| 62241 -1.3479 -1.6716 -1.8152 C 0 0 0 0 0 0 | |
| 62242 -1.1104 -0.3280 -1.5585 C 0 0 0 0 0 0 | |
| 62243 -2.0888 0.5740 -1.9708 C 0 0 0 0 0 0 | |
| 62244 -4.3014 2.2848 -2.9534 N 0 0 0 0 0 0 | |
| 62245 -6.5054 -1.4619 -4.4668 N 0 0 0 0 0 0 | |
| 62246 -0.3518 -2.7110 -1.3746 C 0 0 0 0 0 0 | |
| 62247 1.0511 -2.1225 -1.3148 C 0 0 0 0 0 0 | |
| 62248 1.0739 -0.9075 -0.5050 N 0 0 0 0 0 0 | |
| 62249 0.1430 0.1570 -0.8786 C 0 0 0 0 0 0 | |
| 62250 2.0654 -0.7193 0.4389 C 0 0 0 0 0 0 | |
| 62251 2.0149 0.5172 0.9970 O 0 0 0 0 0 0 | |
| 62252 3.0180 0.8220 1.9788 C 0 0 0 0 0 0 | |
| 62253 4.1776 1.5230 1.3173 C 0 0 0 0 0 0 | |
| 62254 4.0190 2.8124 0.7887 C 0 0 0 0 0 0 | |
| 62255 5.0893 3.4609 0.1705 C 0 0 0 0 0 0 | |
| 62256 6.3264 2.8266 0.0717 C 0 0 0 0 0 0 | |
| 62257 6.4939 1.5428 0.5882 C 0 0 0 0 0 0 | |
| 62258 5.4245 0.8924 1.2067 C 0 0 0 0 0 0 | |
| 62259 2.8968 -1.5713 0.7352 O 0 0 0 0 0 0 | |
| 62260 -1.9423 1.6394 -1.8025 H 0 0 0 0 0 0 | |
| 62261 -3.9286 2.7008 -2.1060 H 0 0 0 0 0 0 | |
| 62262 -5.1212 2.7553 -3.3260 H 0 0 0 0 0 0 | |
| 62263 -6.5724 -2.4609 -4.5942 H 0 0 0 0 0 0 | |
| 62264 -7.2418 -0.8536 -4.7935 H 0 0 0 0 0 0 | |
| 62265 -0.3672 -3.5628 -2.0634 H 0 0 0 0 0 0 | |
| 62266 -0.6511 -3.0717 -0.3832 H 0 0 0 0 0 0 | |
| 62267 1.4026 -1.8473 -2.3174 H 0 0 0 0 0 0 | |
| 62268 1.7489 -2.8682 -0.9203 H 0 0 0 0 0 0 | |
| 62269 -0.1347 0.7245 0.0168 H 0 0 0 0 0 0 | |
| 62270 0.6864 0.8271 -1.5556 H 0 0 0 0 0 0 | |
| 62271 3.3351 -0.0691 2.5335 H 0 0 0 0 0 0 | |
| 62272 2.5633 1.4942 2.7156 H 0 0 0 0 0 0 | |
| 62273 3.0567 3.3192 0.8567 H 0 0 0 0 0 0 | |
| 62274 4.9577 4.4624 -0.2353 H 0 0 0 0 0 0 | |
| 62275 7.1612 3.3325 -0.4103 H 0 0 0 0 0 0 | |
| 62276 7.4595 1.0461 0.5087 H 0 0 0 0 0 0 | |
| 62277 5.5714 -0.1128 1.6009 H 0 0 0 0 0 0 | |
| 62278 1 2 2 0 0 0 | |
| 62279 1 6 1 0 0 0 | |
| 62280 2 3 1 0 0 0 | |
| 62281 2 12 1 0 0 0 | |
| 62282 3 4 2 0 0 0 | |
| 62283 4 5 1 0 0 0 | |
| 62284 4 7 1 0 0 0 | |
| 62285 5 6 2 0 0 0 | |
| 62286 5 10 1 0 0 0 | |
| 62287 6 11 1 0 0 0 | |
| 62288 7 8 2 0 0 0 | |
| 62289 8 9 1 0 0 0 | |
| 62290 8 13 1 0 0 0 | |
| 62291 9 10 2 0 0 0 | |
| 62292 9 16 1 0 0 0 | |
| 62293 10 27 1 0 0 0 | |
| 62294 11 28 1 0 0 0 | |
| 62295 11 29 1 0 0 0 | |
| 62296 12 30 1 0 0 0 | |
| 62297 12 31 1 0 0 0 | |
| 62298 13 14 1 0 0 0 | |
| 62299 13 32 1 0 0 0 | |
| 62300 13 33 1 0 0 0 | |
| 62301 14 15 1 0 0 0 | |
| 62302 14 34 1 0 0 0 | |
| 62303 14 35 1 0 0 0 | |
| 62304 15 16 1 0 0 0 | |
| 62305 15 17 1 0 0 0 | |
| 62306 16 36 1 0 0 0 | |
| 62307 16 37 1 0 0 0 | |
| 62308 17 18 1 0 0 0 | |
| 62309 17 26 2 0 0 0 | |
| 62310 18 19 1 0 0 0 | |
| 62311 19 20 1 0 0 0 | |
| 62312 19 38 1 0 0 0 | |
| 62313 19 39 1 0 0 0 | |
| 62314 20 21 2 0 0 0 | |
| 62315 20 25 1 0 0 0 | |
| 62316 21 22 1 0 0 0 | |
| 62317 21 40 1 0 0 0 | |
| 62318 22 23 2 0 0 0 | |
| 62319 22 41 1 0 0 0 | |
| 62320 23 24 1 0 0 0 | |
| 62321 23 42 1 0 0 0 | |
| 62322 24 25 2 0 0 0 | |
| 62323 24 43 1 0 0 0 | |
| 62324 25 44 1 0 0 0 | |
| 62325 M END | |
| 62326 > <Name> | |
| 62327 31-9 | |
| 62328 | |
| 62329 > <Family> | |
| 62330 J.3 | |
| 62331 | |
| 62332 > <PC_uM> | |
| 62333 >15 | |
| 62334 | |
| 62335 > <TG_uM> | |
| 62336 22.000000 | |
| 62337 | |
| 62338 > <RL_uM> | |
| 62339 N/A | |
| 62340 | |
| 62341 > <set> | |
| 62342 2 | |
| 62343 | |
| 62344 $$$$ | |
| 62345 23-7 | |
| 62346 Cerius2 12180216033D 1 1.00000 | |
| 62347 Structure written by MMmdl. | |
| 62348 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 62349 -3.5939 -1.0292 -4.6744 N 0 0 0 0 0 0 | |
| 62350 -3.2264 -2.2992 -4.4960 C 0 0 0 0 0 0 | |
| 62351 -2.3920 -2.7146 -3.5461 N 0 0 0 0 0 0 | |
| 62352 -1.9141 -1.7813 -2.7073 C 0 0 0 0 0 0 | |
| 62353 -2.2738 -0.4410 -2.7754 C 0 0 0 0 0 0 | |
| 62354 -3.1133 -0.1082 -3.8223 C 0 0 0 0 0 0 | |
| 62355 -0.9723 -2.1851 -1.7573 N 0 0 0 0 0 0 | |
| 62356 -0.2760 -1.2988 -0.9868 C 0 0 0 0 0 0 | |
| 62357 -0.5556 0.0159 -0.9350 C 0 0 0 0 0 0 | |
| 62358 -1.7636 0.5399 -1.7280 C 0 0 0 0 0 0 | |
| 62359 0.9676 0.4536 0.9697 N 0 0 0 0 0 0 | |
| 62360 2.3564 0.0948 0.8544 C 0 0 0 0 0 0 | |
| 62361 2.9010 -0.9139 1.6655 C 0 0 0 0 0 0 | |
| 62362 4.2381 -1.2969 1.5425 C 0 0 0 0 0 0 | |
| 62363 5.0819 -0.6361 0.6517 C 0 0 0 0 0 0 | |
| 62364 4.5680 0.3608 -0.1862 C 0 0 0 0 0 0 | |
| 62365 3.2105 0.7083 -0.0843 C 0 0 0 0 0 0 | |
| 62366 -3.5169 1.1973 -4.0637 N 0 0 0 0 0 0 | |
| 62367 -3.7327 -3.2344 -5.3469 N 0 0 0 0 0 0 | |
| 62368 -2.9032 0.8732 -0.7487 C 0 0 0 0 0 0 | |
| 62369 0.2300 0.2556 2.1420 C 0 0 0 0 0 0 | |
| 62370 0.6325 -0.0938 3.2493 O 0 0 0 0 0 0 | |
| 62371 0.2364 1.0495 -0.1545 C 0 0 0 0 0 0 | |
| 62372 5.4657 0.9302 -1.0543 O 0 0 0 0 0 0 | |
| 62373 5.0122 2.0309 -1.8393 C 0 0 0 0 0 0 | |
| 62374 6.4017 -1.0040 0.5511 O 0 0 0 0 0 0 | |
| 62375 7.1808 -0.2888 1.5172 C 0 0 0 0 0 0 | |
| 62376 4.7009 -2.2923 2.3650 O 0 0 0 0 0 0 | |
| 62377 4.7193 -3.5399 1.6617 C 0 0 0 0 0 0 | |
| 62378 -0.7128 -3.1678 -1.7615 H 0 0 0 0 0 0 | |
| 62379 0.5452 -1.7583 -0.4433 H 0 0 0 0 0 0 | |
| 62380 -1.4428 1.4517 -2.2484 H 0 0 0 0 0 0 | |
| 62381 2.2874 -1.4631 2.3747 H 0 0 0 0 0 0 | |
| 62382 2.8325 1.4986 -0.7197 H 0 0 0 0 0 0 | |
| 62383 -4.1317 1.5941 -3.3573 H 0 0 0 0 0 0 | |
| 62384 -2.7540 1.8461 -4.2514 H 0 0 0 0 0 0 | |
| 62385 -3.4838 -4.2052 -5.2274 H 0 0 0 0 0 0 | |
| 62386 -4.3754 -2.9547 -6.0730 H 0 0 0 0 0 0 | |
| 62387 -2.6074 1.6437 -0.0297 H 0 0 0 0 0 0 | |
| 62388 -3.2106 -0.0127 -0.1791 H 0 0 0 0 0 0 | |
| 62389 -3.7922 1.2500 -1.2627 H 0 0 0 0 0 0 | |
| 62390 -0.8419 0.4783 1.9950 H 0 0 0 0 0 0 | |
| 62391 -0.4482 1.7905 0.2736 H 0 0 0 0 0 0 | |
| 62392 0.8764 1.6079 -0.8384 H 0 0 0 0 0 0 | |
| 62393 5.8604 2.3872 -2.4321 H 0 0 0 0 0 0 | |
| 62394 4.6792 2.8578 -1.2030 H 0 0 0 0 0 0 | |
| 62395 4.2258 1.7194 -2.5345 H 0 0 0 0 0 0 | |
| 62396 8.2235 -0.5953 1.3938 H 0 0 0 0 0 0 | |
| 62397 6.8734 -0.5351 2.5392 H 0 0 0 0 0 0 | |
| 62398 7.1211 0.7923 1.3509 H 0 0 0 0 0 0 | |
| 62399 4.9605 -4.3247 2.3844 H 0 0 0 0 0 0 | |
| 62400 5.4924 -3.5438 0.8864 H 0 0 0 0 0 0 | |
| 62401 3.7401 -3.7682 1.2254 H 0 0 0 0 0 0 | |
| 62402 1 2 2 0 0 0 | |
| 62403 1 6 1 0 0 0 | |
| 62404 2 3 1 0 0 0 | |
| 62405 2 19 1 0 0 0 | |
| 62406 3 4 2 0 0 0 | |
| 62407 4 5 1 0 0 0 | |
| 62408 4 7 1 0 0 0 | |
| 62409 5 6 2 0 0 0 | |
| 62410 5 10 1 0 0 0 | |
| 62411 6 18 1 0 0 0 | |
| 62412 7 8 1 0 0 0 | |
| 62413 7 30 1 0 0 0 | |
| 62414 8 9 2 0 0 0 | |
| 62415 8 31 1 0 0 0 | |
| 62416 9 10 1 0 0 0 | |
| 62417 9 23 1 0 0 0 | |
| 62418 10 20 1 0 0 0 | |
| 62419 10 32 1 0 0 0 | |
| 62420 11 12 1 0 0 0 | |
| 62421 11 21 1 0 0 0 | |
| 62422 11 23 1 0 0 0 | |
| 62423 12 13 2 0 0 0 | |
| 62424 12 17 1 0 0 0 | |
| 62425 13 14 1 0 0 0 | |
| 62426 13 33 1 0 0 0 | |
| 62427 14 15 2 0 0 0 | |
| 62428 14 28 1 0 0 0 | |
| 62429 15 16 1 0 0 0 | |
| 62430 15 26 1 0 0 0 | |
| 62431 16 17 2 0 0 0 | |
| 62432 16 24 1 0 0 0 | |
| 62433 17 34 1 0 0 0 | |
| 62434 18 35 1 0 0 0 | |
| 62435 18 36 1 0 0 0 | |
| 62436 19 37 1 0 0 0 | |
| 62437 19 38 1 0 0 0 | |
| 62438 20 39 1 0 0 0 | |
| 62439 20 40 1 0 0 0 | |
| 62440 20 41 1 0 0 0 | |
| 62441 21 22 2 0 0 0 | |
| 62442 21 42 1 0 0 0 | |
| 62443 23 43 1 0 0 0 | |
| 62444 23 44 1 0 0 0 | |
| 62445 24 25 1 0 0 0 | |
| 62446 25 45 1 0 0 0 | |
| 62447 25 46 1 0 0 0 | |
| 62448 25 47 1 0 0 0 | |
| 62449 26 27 1 0 0 0 | |
| 62450 27 48 1 0 0 0 | |
| 62451 27 49 1 0 0 0 | |
| 62452 27 50 1 0 0 0 | |
| 62453 28 29 1 0 0 0 | |
| 62454 29 51 1 0 0 0 | |
| 62455 29 52 1 0 0 0 | |
| 62456 29 53 1 0 0 0 | |
| 62457 M END | |
| 62458 > <Name> | |
| 62459 23-7 | |
| 62460 | |
| 62461 > <Family> | |
| 62462 K | |
| 62463 | |
| 62464 > <PC_uM> | |
| 62465 >2.6 | |
| 62466 | |
| 62467 > <TG_uM> | |
| 62468 N/A | |
| 62469 | |
| 62470 > <RL_uM> | |
| 62471 >2.6 | |
| 62472 | |
| 62473 > <set> | |
| 62474 1 | |
| 62475 | |
| 62476 $$$$ | |
| 62477 23-8b | |
| 62478 Cerius2 12180216033D 1 1.00000 | |
| 62479 Structure written by MMmdl. | |
| 62480 55 57 0 0 0 0 0 0 0 0999 V2000 | |
| 62481 -4.0426 -0.1280 1.8034 N 0 0 0 0 0 0 | |
| 62482 -4.6812 -1.2956 1.8708 C 0 0 0 0 0 0 | |
| 62483 -4.1032 -2.4756 1.6732 N 0 0 0 0 0 0 | |
| 62484 -2.7849 -2.4761 1.4304 C 0 0 0 0 0 0 | |
| 62485 -2.0032 -1.3296 1.4598 C 0 0 0 0 0 0 | |
| 62486 -2.7167 -0.1482 1.5927 C 0 0 0 0 0 0 | |
| 62487 -2.2390 -3.6973 1.0932 N 0 0 0 0 0 0 | |
| 62488 -1.0293 -3.6891 0.2993 C 0 0 0 0 0 0 | |
| 62489 0.0262 -2.8631 1.0310 C 0 0 0 0 0 0 | |
| 62490 -0.4903 -1.4105 1.2869 C 0 0 0 0 0 0 | |
| 62491 1.5727 -2.2350 -0.9136 N 0 0 0 0 0 0 | |
| 62492 2.1331 -0.9131 -0.9328 C 0 0 0 0 0 0 | |
| 62493 1.6550 0.0429 -1.8402 C 0 0 0 0 0 0 | |
| 62494 2.1435 1.3498 -1.8224 C 0 0 0 0 0 0 | |
| 62495 3.1757 1.7069 -0.9541 C 0 0 0 0 0 0 | |
| 62496 3.6778 0.7714 -0.0410 C 0 0 0 0 0 0 | |
| 62497 3.1473 -0.5279 -0.0343 C 0 0 0 0 0 0 | |
| 62498 -2.1597 1.0932 1.3825 N 0 0 0 0 0 0 | |
| 62499 -6.0170 -1.2776 2.1345 N 0 0 0 0 0 0 | |
| 62500 0.2443 -0.8623 2.5260 C 0 0 0 0 0 0 | |
| 62501 1.1787 -2.8752 -2.0909 C 0 0 0 0 0 0 | |
| 62502 1.2680 -2.4648 -3.2462 O 0 0 0 0 0 0 | |
| 62503 1.4228 -2.9631 0.3581 C 0 0 0 0 0 0 | |
| 62504 4.6728 1.2241 0.7879 O 0 0 0 0 0 0 | |
| 62505 5.3222 0.2655 1.6193 C 0 0 0 0 0 0 | |
| 62506 3.6659 2.9901 -0.9499 O 0 0 0 0 0 0 | |
| 62507 4.6939 3.1213 -1.9377 C 0 0 0 0 0 0 | |
| 62508 1.6003 2.2480 -2.7056 O 0 0 0 0 0 0 | |
| 62509 0.6352 3.0664 -2.0337 C 0 0 0 0 0 0 | |
| 62510 -2.8796 -4.4847 1.0292 H 0 0 0 0 0 0 | |
| 62511 -1.2417 -3.2827 -0.6964 H 0 0 0 0 0 0 | |
| 62512 -0.6877 -4.7215 0.1662 H 0 0 0 0 0 0 | |
| 62513 0.1443 -3.3493 2.0133 H 0 0 0 0 0 0 | |
| 62514 -0.2522 -0.7870 0.4191 H 0 0 0 0 0 0 | |
| 62515 0.8506 -0.1941 -2.5314 H 0 0 0 0 0 0 | |
| 62516 3.5644 -1.2633 0.6450 H 0 0 0 0 0 0 | |
| 62517 -1.1908 1.2852 1.5907 H 0 0 0 0 0 0 | |
| 62518 -2.7920 1.8797 1.4921 H 0 0 0 0 0 0 | |
| 62519 -6.5293 -2.1456 2.1756 H 0 0 0 0 0 0 | |
| 62520 -6.4887 -0.3964 2.2730 H 0 0 0 0 0 0 | |
| 62521 1.3291 -0.9036 2.3935 H 0 0 0 0 0 0 | |
| 62522 -0.0066 -1.4461 3.4198 H 0 0 0 0 0 0 | |
| 62523 -0.0065 0.1771 2.7462 H 0 0 0 0 0 0 | |
| 62524 0.7731 -3.8827 -1.8968 H 0 0 0 0 0 0 | |
| 62525 1.6324 -4.0223 0.1561 H 0 0 0 0 0 0 | |
| 62526 2.1833 -2.6563 1.0785 H 0 0 0 0 0 0 | |
| 62527 6.1139 0.7848 2.1682 H 0 0 0 0 0 0 | |
| 62528 5.7932 -0.5188 1.0180 H 0 0 0 0 0 0 | |
| 62529 4.6272 -0.1549 2.3531 H 0 0 0 0 0 0 | |
| 62530 5.1883 4.0846 -1.7786 H 0 0 0 0 0 0 | |
| 62531 4.2653 3.1203 -2.9454 H 0 0 0 0 0 0 | |
| 62532 5.4503 2.3335 -1.8439 H 0 0 0 0 0 0 | |
| 62533 0.0314 3.5638 -2.7981 H 0 0 0 0 0 0 | |
| 62534 1.1345 3.8367 -1.4378 H 0 0 0 0 0 0 | |
| 62535 -0.0363 2.4722 -1.4023 H 0 0 0 0 0 0 | |
| 62536 1 2 2 0 0 0 | |
| 62537 1 6 1 0 0 0 | |
| 62538 2 3 1 0 0 0 | |
| 62539 2 19 1 0 0 0 | |
| 62540 3 4 2 0 0 0 | |
| 62541 4 5 1 0 0 0 | |
| 62542 4 7 1 0 0 0 | |
| 62543 5 6 2 0 0 0 | |
| 62544 5 10 1 0 0 0 | |
| 62545 6 18 1 0 0 0 | |
| 62546 7 8 1 0 0 0 | |
| 62547 7 30 1 0 0 0 | |
| 62548 8 9 1 0 0 0 | |
| 62549 8 31 1 0 0 0 | |
| 62550 8 32 1 0 0 0 | |
| 62551 9 10 1 0 0 0 | |
| 62552 9 23 1 0 0 0 | |
| 62553 9 33 1 0 0 0 | |
| 62554 10 20 1 0 0 0 | |
| 62555 10 34 1 0 0 0 | |
| 62556 11 12 1 0 0 0 | |
| 62557 11 21 1 0 0 0 | |
| 62558 11 23 1 0 0 0 | |
| 62559 12 13 2 0 0 0 | |
| 62560 12 17 1 0 0 0 | |
| 62561 13 14 1 0 0 0 | |
| 62562 13 35 1 0 0 0 | |
| 62563 14 15 2 0 0 0 | |
| 62564 14 28 1 0 0 0 | |
| 62565 15 16 1 0 0 0 | |
| 62566 15 26 1 0 0 0 | |
| 62567 16 17 2 0 0 0 | |
| 62568 16 24 1 0 0 0 | |
| 62569 17 36 1 0 0 0 | |
| 62570 18 37 1 0 0 0 | |
| 62571 18 38 1 0 0 0 | |
| 62572 19 39 1 0 0 0 | |
| 62573 19 40 1 0 0 0 | |
| 62574 20 41 1 0 0 0 | |
| 62575 20 42 1 0 0 0 | |
| 62576 20 43 1 0 0 0 | |
| 62577 21 22 2 0 0 0 | |
| 62578 21 44 1 0 0 0 | |
| 62579 23 45 1 0 0 0 | |
| 62580 23 46 1 0 0 0 | |
| 62581 24 25 1 0 0 0 | |
| 62582 25 47 1 0 0 0 | |
| 62583 25 48 1 0 0 0 | |
| 62584 25 49 1 0 0 0 | |
| 62585 26 27 1 0 0 0 | |
| 62586 27 50 1 0 0 0 | |
| 62587 27 51 1 0 0 0 | |
| 62588 27 52 1 0 0 0 | |
| 62589 28 29 1 0 0 0 | |
| 62590 29 53 1 0 0 0 | |
| 62591 29 54 1 0 0 0 | |
| 62592 29 55 1 0 0 0 | |
| 62593 M END | |
| 62594 > <Name> | |
| 62595 23-8b | |
| 62596 | |
| 62597 > <Family> | |
| 62598 L | |
| 62599 | |
| 62600 > <PC_uM> | |
| 62601 >1.2 | |
| 62602 | |
| 62603 > <TG_uM> | |
| 62604 N/A | |
| 62605 | |
| 62606 > <RL_uM> | |
| 62607 >1.2 | |
| 62608 | |
| 62609 > <set> | |
| 62610 2 | |
| 62611 | |
| 62612 $$$$ | |
| 62613 23-8 | |
| 62614 Cerius2 12180216033D 1 1.00000 | |
| 62615 Structure written by MMmdl. | |
| 62616 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 62617 -5.0763 -1.5658 1.2828 N 0 0 0 0 0 0 | |
| 62618 -5.1762 -2.7350 0.6548 C 0 0 0 0 0 0 | |
| 62619 -4.1371 -3.4381 0.2134 N 0 0 0 0 0 0 | |
| 62620 -2.9136 -2.9436 0.4522 C 0 0 0 0 0 0 | |
| 62621 -2.6937 -1.7793 1.1739 C 0 0 0 0 0 0 | |
| 62622 -3.8450 -1.0818 1.5079 C 0 0 0 0 0 0 | |
| 62623 -1.8686 -3.6598 -0.0882 N 0 0 0 0 0 0 | |
| 62624 -0.6087 -2.9828 -0.3057 C 0 0 0 0 0 0 | |
| 62625 -0.1833 -2.3003 0.9925 C 0 0 0 0 0 0 | |
| 62626 -1.2793 -1.3103 1.4973 C 0 0 0 0 0 0 | |
| 62627 1.2690 -0.5972 -0.1258 N 0 0 0 0 0 0 | |
| 62628 2.4187 0.0972 -0.4600 C 0 0 0 0 0 0 | |
| 62629 2.3314 1.1175 -1.4166 C 0 0 0 0 0 0 | |
| 62630 3.4589 1.8499 -1.7882 C 0 0 0 0 0 0 | |
| 62631 4.7080 1.5413 -1.2476 C 0 0 0 0 0 0 | |
| 62632 4.8237 0.5415 -0.2733 C 0 0 0 0 0 0 | |
| 62633 3.6770 -0.1730 0.1054 C 0 0 0 0 0 0 | |
| 62634 -3.8175 0.1491 2.1283 N 0 0 0 0 0 0 | |
| 62635 -6.4231 -3.2351 0.4345 N 0 0 0 0 0 0 | |
| 62636 -1.0805 -1.1001 3.0114 C 0 0 0 0 0 0 | |
| 62637 1.2183 -1.6761 0.8519 C 0 0 0 0 0 0 | |
| 62638 6.0820 0.3408 0.2352 O 0 0 0 0 0 0 | |
| 62639 6.2303 -0.6640 1.2357 C 0 0 0 0 0 0 | |
| 62640 5.8114 2.2706 -1.6224 O 0 0 0 0 0 0 | |
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| 62725 M END | |
| 62726 > <Name> | |
| 62727 23-8 | |
| 62728 | |
| 62729 > <Family> | |
| 62730 L | |
| 62731 | |
| 62732 > <PC_uM> | |
| 62733 >3700 | |
| 62734 | |
| 62735 > <TG_uM> | |
| 62736 N/A | |
| 62737 | |
| 62738 > <RL_uM> | |
| 62739 3700.000000 | |
| 62740 | |
| 62741 > <set> | |
| 62742 1 | |
| 62743 | |
| 62744 $$$$ | |
| 62745 28-12 | |
| 62746 Cerius2 12180216033D 1 1.00000 | |
| 62747 Structure written by MMmdl. | |
| 62748 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 62749 -5.2828 -1.9749 1.7643 N 0 0 0 0 0 0 | |
| 62750 -5.1035 -3.2822 1.9587 C 0 0 0 0 0 0 | |
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| 62759 0.8776 -0.9225 1.3411 C 0 0 0 0 0 0 | |
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| 62763 3.5317 2.0904 -0.8620 C 0 0 0 0 0 0 | |
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| 62853 M END | |
| 62854 > <Name> | |
| 62855 28-12 | |
| 62856 | |
| 62857 > <Family> | |
| 62858 L | |
| 62859 | |
| 62860 > <PC_uM> | |
| 62861 61.700000 | |
| 62862 | |
| 62863 > <TG_uM> | |
| 62864 0.470000 | |
| 62865 | |
| 62866 > <RL_uM> | |
| 62867 6.100000 | |
| 62868 | |
| 62869 > <set> | |
| 62870 2 | |
| 62871 | |
| 62872 $$$$ | |
| 62873 28-13 | |
| 62874 Cerius2 12180216033D 1 1.00000 | |
| 62875 Structure written by MMmdl. | |
| 62876 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 62877 -5.3285 -1.3029 1.7740 N 0 0 0 0 0 0 | |
| 62878 -5.1660 -2.6034 2.0219 C 0 0 0 0 0 0 | |
| 62879 -3.9913 -3.2340 2.0114 N 0 0 0 0 0 0 | |
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| 62887 0.8451 -0.3407 1.3273 C 0 0 0 0 0 0 | |
| 62888 1.1882 -0.3378 -0.1666 C 0 0 0 0 0 0 | |
| 62889 2.4391 0.4646 -0.4452 C 0 0 0 0 0 0 | |
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| 62891 3.5011 2.5556 -1.0705 C 0 0 0 0 0 0 | |
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| 62973 M END | |
| 62974 > <Name> | |
| 62975 28-13 | |
| 62976 | |
| 62977 > <Family> | |
| 62978 L | |
| 62979 | |
| 62980 > <PC_uM> | |
| 62981 7.700000 | |
| 62982 | |
| 62983 > <TG_uM> | |
| 62984 1.100000 | |
| 62985 | |
| 62986 > <RL_uM> | |
| 62987 2.100000 | |
| 62988 | |
| 62989 > <set> | |
| 62990 0 | |
| 62991 | |
| 62992 $$$$ | |
| 62993 32-8 | |
| 62994 Cerius2 12180216033D 1 1.00000 | |
| 62995 Structure written by MMmdl. | |
| 62996 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 62997 -1.7180 -0.4645 3.8278 N 0 0 0 0 0 0 | |
| 62998 -1.4334 -1.7665 3.7765 C 0 0 0 0 0 0 | |
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| 63087 M END | |
| 63088 > <Name> | |
| 63089 32-8 | |
| 63090 | |
| 63091 > <Family> | |
| 63092 M | |
| 63093 | |
| 63094 > <PC_uM> | |
| 63095 3.300000 | |
| 63096 | |
| 63097 > <TG_uM> | |
| 63098 0.300000 | |
| 63099 | |
| 63100 > <RL_uM> | |
| 63101 1.400000 | |
| 63102 | |
| 63103 > <set> | |
| 63104 2 | |
| 63105 | |
| 63106 $$$$ | |
| 63107 32-9 | |
| 63108 Cerius2 12180216033D 1 1.00000 | |
| 63109 Structure written by MMmdl. | |
| 63110 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 63111 -1.6723 0.8769 3.8173 N 0 0 0 0 0 0 | |
| 63112 -1.4952 -0.4377 3.9557 C 0 0 0 0 0 0 | |
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| 63209 M END | |
| 63210 > <Name> | |
| 63211 32-9 | |
| 63212 | |
| 63213 > <Family> | |
| 63214 M | |
| 63215 | |
| 63216 > <PC_uM> | |
| 63217 6.900000 | |
| 63218 | |
| 63219 > <TG_uM> | |
| 63220 0.200000 | |
| 63221 | |
| 63222 > <RL_uM> | |
| 63223 2.200000 | |
| 63224 | |
| 63225 > <set> | |
| 63226 1 | |
| 63227 | |
| 63228 $$$$ | |
| 63229 32-10 | |
| 63230 Cerius2 12180216033D 1 1.00000 | |
| 63231 Structure written by MMmdl. | |
| 63232 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 63233 -1.7321 0.6124 3.7031 N 0 0 0 0 0 0 | |
| 63234 -1.6082 -0.7135 3.7771 C 0 0 0 0 0 0 | |
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| 63331 M END | |
| 63332 > <Name> | |
| 63333 32-10 | |
| 63334 | |
| 63335 > <Family> | |
| 63336 M | |
| 63337 | |
| 63338 > <PC_uM> | |
| 63339 0.510000 | |
| 63340 | |
| 63341 > <TG_uM> | |
| 63342 0.090000 | |
| 63343 | |
| 63344 > <RL_uM> | |
| 63345 0.350000 | |
| 63346 | |
| 63347 > <set> | |
| 63348 1 | |
| 63349 | |
| 63350 $$$$ | |
| 63351 32-11 | |
| 63352 Cerius2 12180216033D 1 1.00000 | |
| 63353 Structure written by MMmdl. | |
| 63354 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 63355 -3.0510 1.6083 3.9803 N 0 0 0 0 0 0 | |
| 63356 -2.8160 0.5226 4.7181 C 0 0 0 0 0 0 | |
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| 63459 M END | |
| 63460 > <Name> | |
| 63461 32-11 | |
| 63462 | |
| 63463 > <Family> | |
| 63464 M | |
| 63465 | |
| 63466 > <PC_uM> | |
| 63467 30.000000 | |
| 63468 | |
| 63469 > <TG_uM> | |
| 63470 3.200000 | |
| 63471 | |
| 63472 > <RL_uM> | |
| 63473 9.500000 | |
| 63474 | |
| 63475 > <set> | |
| 63476 1 | |
| 63477 | |
| 63478 $$$$ | |
| 63479 32-12 | |
| 63480 Cerius2 12180216033D 1 1.00000 | |
| 63481 Structure written by MMmdl. | |
| 63482 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 63483 -2.2876 0.0088 4.2568 N 0 0 0 0 0 0 | |
| 63484 -2.3436 -1.2088 4.7985 C 0 0 0 0 0 0 | |
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| 63503 -0.3989 1.9482 -2.0300 O 0 0 0 0 0 0 | |
| 63504 -1.3242 2.0054 -0.9450 C 0 0 0 0 0 0 | |
| 63505 1.6600 2.1051 -3.7492 O 0 0 0 0 0 0 | |
| 63506 0.9902 1.8719 -4.9934 C 0 0 0 0 0 0 | |
| 63507 1.2808 -2.4438 -0.3572 C 0 0 0 0 0 0 | |
| 63508 2.4171 -1.4568 1.7084 C 0 0 0 0 0 0 | |
| 63509 1.1566 -2.1243 1.1413 C 0 0 0 0 0 0 | |
| 63510 0.8209 -3.3938 3.7963 H 0 0 0 0 0 0 | |
| 63511 1.0719 -2.9976 5.4921 H 0 0 0 0 0 0 | |
| 63512 3.1214 -2.7172 3.9531 H 0 0 0 0 0 0 | |
| 63513 2.7459 -1.4264 5.0593 H 0 0 0 0 0 0 | |
| 63514 1.7812 0.8023 4.0615 H 0 0 0 0 0 0 | |
| 63515 1.2428 0.7067 2.3958 H 0 0 0 0 0 0 | |
| 63516 -0.3110 2.3040 3.3654 H 0 0 0 0 0 0 | |
| 63517 -2.0063 2.1676 3.2547 H 0 0 0 0 0 0 | |
| 63518 -3.6151 -2.5549 5.6939 H 0 0 0 0 0 0 | |
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| 63520 3.1902 -1.9024 -2.1854 H 0 0 0 0 0 0 | |
| 63521 -0.4347 -0.3398 -0.5220 H 0 0 0 0 0 0 | |
| 63522 5.2848 -0.4693 -4.7653 H 0 0 0 0 0 0 | |
| 63523 4.1517 -1.7513 -4.3190 H 0 0 0 0 0 0 | |
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| 63525 -1.8619 2.9555 -1.0176 H 0 0 0 0 0 0 | |
| 63526 -0.8076 1.9871 0.0205 H 0 0 0 0 0 0 | |
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| 63530 1.4655 1.0592 -5.5530 H 0 0 0 0 0 0 | |
| 63531 2.1487 -3.0978 -0.5093 H 0 0 0 0 0 0 | |
| 63532 0.4034 -3.0221 -0.6737 H 0 0 0 0 0 0 | |
| 63533 3.2557 -2.1608 1.6280 H 0 0 0 0 0 0 | |
| 63534 2.7021 -0.6151 1.0652 H 0 0 0 0 0 0 | |
| 63535 0.9805 -3.0705 1.6619 H 0 0 0 0 0 0 | |
| 63536 0.2745 -1.5000 1.3073 H 0 0 0 0 0 0 | |
| 63537 1 2 2 0 0 0 | |
| 63538 1 6 1 0 0 0 | |
| 63539 2 3 1 0 0 0 | |
| 63540 2 13 1 0 0 0 | |
| 63541 3 4 2 0 0 0 | |
| 63542 4 5 1 0 0 0 | |
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| 63559 11 25 1 0 0 0 | |
| 63560 12 34 1 0 0 0 | |
| 63561 12 35 1 0 0 0 | |
| 63562 13 36 1 0 0 0 | |
| 63563 13 37 1 0 0 0 | |
| 63564 14 15 1 0 0 0 | |
| 63565 14 38 1 0 0 0 | |
| 63566 15 16 2 0 0 0 | |
| 63567 15 19 1 0 0 0 | |
| 63568 16 17 1 0 0 0 | |
| 63569 16 23 1 0 0 0 | |
| 63570 17 18 2 0 0 0 | |
| 63571 17 21 1 0 0 0 | |
| 63572 18 39 1 0 0 0 | |
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| 63576 20 42 1 0 0 0 | |
| 63577 21 22 1 0 0 0 | |
| 63578 22 43 1 0 0 0 | |
| 63579 22 44 1 0 0 0 | |
| 63580 22 45 1 0 0 0 | |
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| 63590 26 52 1 0 0 0 | |
| 63591 27 53 1 0 0 0 | |
| 63592 27 54 1 0 0 0 | |
| 63593 M END | |
| 63594 > <Name> | |
| 63595 32-12 | |
| 63596 | |
| 63597 > <Family> | |
| 63598 M | |
| 63599 | |
| 63600 > <PC_uM> | |
| 63601 9.300000 | |
| 63602 | |
| 63603 > <TG_uM> | |
| 63604 1.700000 | |
| 63605 | |
| 63606 > <RL_uM> | |
| 63607 0.940000 | |
| 63608 | |
| 63609 > <set> | |
| 63610 1 | |
| 63611 | |
| 63612 $$$$ | |
| 63613 33-1 | |
| 63614 Cerius2 12180216033D 1 1.00000 | |
| 63615 Structure written by MMmdl. | |
| 63616 51 53 0 0 0 0 0 0 0 0999 V2000 | |
| 63617 -3.9060 -5.6033 0.4023 N 0 0 0 0 0 0 | |
| 63618 -3.6615 -6.9078 0.2050 C 0 0 0 0 0 0 | |
| 63619 -2.4603 -7.4701 0.0996 N 0 0 0 0 0 0 | |
| 63620 -1.4693 -6.5782 0.2011 C 0 0 0 0 0 0 | |
| 63621 -1.5781 -5.2095 0.3926 C 0 0 0 0 0 0 | |
| 63622 -2.8842 -4.7237 0.5077 C 0 0 0 0 0 0 | |
| 63623 -0.1596 -6.9404 0.1302 O 0 0 0 0 0 0 | |
| 63624 0.5747 -5.8096 0.2705 C 0 0 0 0 0 0 | |
| 63625 -0.2378 -4.7000 0.4173 C 0 0 0 0 0 0 | |
| 63626 0.2062 -3.2818 0.5946 C 0 0 0 0 0 0 | |
| 63627 2.1218 -1.7151 0.1624 C 0 0 0 0 0 0 | |
| 63628 -3.2169 -3.4126 0.7310 N 0 0 0 0 0 0 | |
| 63629 -4.7447 -7.7287 0.1079 N 0 0 0 0 0 0 | |
| 63630 3.3417 -1.4954 -0.4910 C 0 0 0 0 0 0 | |
| 63631 4.0321 -0.2830 -0.3659 C 0 0 0 0 0 0 | |
| 63632 3.5139 0.7461 0.4251 C 0 0 0 0 0 0 | |
| 63633 2.3127 0.5318 1.1068 C 0 0 0 0 0 0 | |
| 63634 1.6299 -0.6872 0.9739 C 0 0 0 0 0 0 | |
| 63635 1.5019 -2.9402 0.0191 N 0 0 0 0 0 0 | |
| 63636 4.2827 2.0211 0.5329 C 0 0 0 0 0 0 | |
| 63637 5.4953 2.0338 0.3314 O 0 0 0 0 0 0 | |
| 63638 3.5688 3.1529 0.8426 N 0 0 0 0 0 0 | |
| 63639 4.1824 4.4754 1.0219 C 0 0 0 0 0 0 | |
| 63640 3.2649 5.3676 1.8812 C 0 0 0 0 0 0 | |
| 63641 3.5180 6.5006 2.2712 O 0 0 0 0 0 0 | |
| 63642 2.0739 4.7898 2.1752 O 0 0 0 0 0 0 | |
| 63643 4.4453 5.1263 -0.3438 C 0 0 0 0 0 0 | |
| 63644 5.4603 6.2657 -0.2687 C 0 0 0 0 0 0 | |
| 63645 5.8167 6.7693 -1.6409 C 0 0 0 0 0 0 | |
| 63646 6.9159 6.6851 -2.1705 O 0 0 0 0 0 0 | |
| 63647 4.7770 7.3670 -2.2583 O 0 0 0 0 0 0 | |
| 63648 1.6492 -5.9429 0.2422 H 0 0 0 0 0 0 | |
| 63649 0.2215 -3.0861 1.6741 H 0 0 0 0 0 0 | |
| 63650 -0.5406 -2.6188 0.1451 H 0 0 0 0 0 0 | |
| 63651 -2.5400 -2.6766 0.8660 H 0 0 0 0 0 0 | |
| 63652 -4.1975 -3.1684 0.8075 H 0 0 0 0 0 0 | |
| 63653 -4.6136 -8.7179 -0.0422 H 0 0 0 0 0 0 | |
| 63654 -5.6732 -7.3389 0.1797 H 0 0 0 0 0 0 | |
| 63655 3.7746 -2.2763 -1.1154 H 0 0 0 0 0 0 | |
| 63656 4.9733 -0.1531 -0.8971 H 0 0 0 0 0 0 | |
| 63657 1.8930 1.2858 1.7679 H 0 0 0 0 0 0 | |
| 63658 0.7006 -0.8051 1.5273 H 0 0 0 0 0 0 | |
| 63659 1.8539 -3.5684 -0.7008 H 0 0 0 0 0 0 | |
| 63660 2.5624 3.1150 0.9783 H 0 0 0 0 0 0 | |
| 63661 5.1155 4.3224 1.5762 H 0 0 0 0 0 0 | |
| 63662 1.5808 5.4532 2.7147 H 0 0 0 0 0 0 | |
| 63663 3.5033 5.4944 -0.7714 H 0 0 0 0 0 0 | |
| 63664 4.8208 4.3754 -1.0512 H 0 0 0 0 0 0 | |
| 63665 6.3846 5.9206 0.2093 H 0 0 0 0 0 0 | |
| 63666 5.0899 7.1116 0.3184 H 0 0 0 0 0 0 | |
| 63667 5.1161 7.6702 -3.1348 H 0 0 0 0 0 0 | |
| 63668 1 2 2 0 0 0 | |
| 63669 1 6 1 0 0 0 | |
| 63670 2 3 1 0 0 0 | |
| 63671 2 13 1 0 0 0 | |
| 63672 3 4 2 0 0 0 | |
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| 63706 23 24 1 0 0 0 | |
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| 63708 23 45 1 0 0 0 | |
| 63709 24 25 2 0 0 0 | |
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| 63712 27 28 1 0 0 0 | |
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| 63718 29 30 2 0 0 0 | |
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| 63720 31 51 1 0 0 0 | |
| 63721 M END | |
| 63722 > <Name> | |
| 63723 33-1 | |
| 63724 | |
| 63725 > <Family> | |
| 63726 N.1 | |
| 63727 | |
| 63728 > <PC_uM> | |
| 63729 0.900000 | |
| 63730 | |
| 63731 > <TG_uM> | |
| 63732 0.700000 | |
| 63733 | |
| 63734 > <RL_uM> | |
| 63735 1.300000 | |
| 63736 | |
| 63737 > <set> | |
| 63738 2 | |
| 63739 | |
| 63740 $$$$ | |
| 63741 33-2 | |
| 63742 Cerius2 12180216033D 1 1.00000 | |
| 63743 Structure written by MMmdl. | |
| 63744 54 56 0 0 0 0 0 0 0 0999 V2000 | |
| 63745 -4.2965 -5.6046 -0.0213 N 0 0 0 0 0 0 | |
| 63746 -4.1540 -6.3370 -1.1363 C 0 0 0 0 0 0 | |
| 63747 -3.0850 -6.3522 -1.9289 N 0 0 0 0 0 0 | |
| 63748 -2.1146 -5.5426 -1.4925 C 0 0 0 0 0 0 | |
| 63749 -2.1238 -4.7439 -0.3590 C 0 0 0 0 0 0 | |
| 63750 -3.3005 -4.7903 0.3951 C 0 0 0 0 0 0 | |
| 63751 -0.9370 -5.3979 -2.1594 O 0 0 0 0 0 0 | |
| 63752 -0.1870 -4.5130 -1.4580 C 0 0 0 0 0 0 | |
| 63753 -0.8502 -4.0859 -0.3223 C 0 0 0 0 0 0 | |
| 63754 -0.3363 -3.1179 0.7028 C 0 0 0 0 0 0 | |
| 63755 1.8943 -1.9401 0.6935 C 0 0 0 0 0 0 | |
| 63756 -3.5330 -4.0605 1.5323 N 0 0 0 0 0 0 | |
| 63757 -5.2031 -7.1323 -1.4869 N 0 0 0 0 0 0 | |
| 63758 3.2694 -2.0254 0.4123 C 0 0 0 0 0 0 | |
| 63759 4.0674 -0.8875 0.2206 C 0 0 0 0 0 0 | |
| 63760 3.5131 0.3885 0.3207 C 0 0 0 0 0 0 | |
| 63761 2.1498 0.5063 0.5887 C 0 0 0 0 0 0 | |
| 63762 1.3618 -0.6428 0.7724 C 0 0 0 0 0 0 | |
| 63763 1.1267 -3.0754 0.8981 N 0 0 0 0 0 0 | |
| 63764 4.3978 1.5725 0.1226 C 0 0 0 0 0 0 | |
| 63765 5.4119 1.4825 -0.5657 O 0 0 0 0 0 0 | |
| 63766 4.0336 2.7283 0.7690 N 0 0 0 0 0 0 | |
| 63767 4.8243 3.9655 0.7205 C 0 0 0 0 0 0 | |
| 63768 4.4950 4.8466 1.9421 C 0 0 0 0 0 0 | |
| 63769 5.0236 5.9133 2.2272 O 0 0 0 0 0 0 | |
| 63770 3.5068 4.3391 2.7200 O 0 0 0 0 0 0 | |
| 63771 4.5468 4.7218 -0.5859 C 0 0 0 0 0 0 | |
| 63772 5.6333 5.7432 -0.9180 C 0 0 0 0 0 0 | |
| 63773 5.4204 6.3461 -2.2797 C 0 0 0 0 0 0 | |
| 63774 6.1526 6.1997 -3.2483 O 0 0 0 0 0 0 | |
| 63775 4.3128 7.1134 -2.3392 O 0 0 0 0 0 0 | |
| 63776 1.7613 -4.3172 1.3502 C 0 0 0 0 0 0 | |
| 63777 0.7883 -4.2894 -1.8731 H 0 0 0 0 0 0 | |
| 63778 -0.7772 -3.3545 1.6780 H 0 0 0 0 0 0 | |
| 63779 -0.7424 -2.1422 0.4179 H 0 0 0 0 0 0 | |
| 63780 -2.8884 -3.3804 1.9063 H 0 0 0 0 0 0 | |
| 63781 -4.4293 -4.1608 1.9950 H 0 0 0 0 0 0 | |
| 63782 -5.1477 -7.7005 -2.3193 H 0 0 0 0 0 0 | |
| 63783 -6.0328 -7.1441 -0.9118 H 0 0 0 0 0 0 | |
| 63784 3.7599 -2.9930 0.3187 H 0 0 0 0 0 0 | |
| 63785 5.1268 -1.0147 0.0029 H 0 0 0 0 0 0 | |
| 63786 1.6675 1.4789 0.6505 H 0 0 0 0 0 0 | |
| 63787 0.3146 -0.4774 1.0168 H 0 0 0 0 0 0 | |
| 63788 3.2486 2.7337 1.4161 H 0 0 0 0 0 0 | |
| 63789 5.8778 3.6741 0.7965 H 0 0 0 0 0 0 | |
| 63790 3.3901 4.9847 3.4575 H 0 0 0 0 0 0 | |
| 63791 3.5712 5.2212 -0.5281 H 0 0 0 0 0 0 | |
| 63792 4.4710 4.0137 -1.4215 H 0 0 0 0 0 0 | |
| 63793 6.6187 5.2624 -0.9177 H 0 0 0 0 0 0 | |
| 63794 5.6734 6.5572 -0.1877 H 0 0 0 0 0 0 | |
| 63795 4.2735 7.4663 -3.2610 H 0 0 0 0 0 0 | |
| 63796 2.4549 -4.1265 2.1769 H 0 0 0 0 0 0 | |
| 63797 2.3023 -4.7997 0.5289 H 0 0 0 0 0 0 | |
| 63798 1.0177 -5.0318 1.7209 H 0 0 0 0 0 0 | |
| 63799 1 2 2 0 0 0 | |
| 63800 1 6 1 0 0 0 | |
| 63801 2 3 1 0 0 0 | |
| 63802 2 13 1 0 0 0 | |
| 63803 3 4 2 0 0 0 | |
| 63804 4 5 1 0 0 0 | |
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| 63828 16 20 1 0 0 0 | |
| 63829 17 18 2 0 0 0 | |
| 63830 17 42 1 0 0 0 | |
| 63831 18 43 1 0 0 0 | |
| 63832 19 32 1 0 0 0 | |
| 63833 20 21 2 0 0 0 | |
| 63834 20 22 1 0 0 0 | |
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| 63842 26 46 1 0 0 0 | |
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| 63846 28 29 1 0 0 0 | |
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| 63849 29 30 2 0 0 0 | |
| 63850 29 31 1 0 0 0 | |
| 63851 31 51 1 0 0 0 | |
| 63852 32 52 1 0 0 0 | |
| 63853 32 53 1 0 0 0 | |
| 63854 32 54 1 0 0 0 | |
| 63855 M END | |
| 63856 > <Name> | |
| 63857 33-2 | |
| 63858 | |
| 63859 > <Family> | |
| 63860 N.1 | |
| 63861 | |
| 63862 > <PC_uM> | |
| 63863 0.035000 | |
| 63864 | |
| 63865 > <TG_uM> | |
| 63866 19.800000 | |
| 63867 | |
| 63868 > <RL_uM> | |
| 63869 0.430000 | |
| 63870 | |
| 63871 > <set> | |
| 63872 0 | |
| 63873 | |
| 63874 $$$$ | |
| 63875 33-3 | |
| 63876 Cerius2 12180216033D 1 1.00000 | |
| 63877 Structure written by MMmdl. | |
| 63878 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 63879 -3.9600 -2.9013 0.4641 N 0 0 0 0 0 0 | |
| 63880 -3.8054 -4.2340 0.4650 C 0 0 0 0 0 0 | |
| 63881 -2.6477 -4.8856 0.5376 N 0 0 0 0 0 0 | |
| 63882 -1.5997 -4.0578 0.6011 C 0 0 0 0 0 0 | |
| 63883 -1.6137 -2.6712 0.5960 C 0 0 0 0 0 0 | |
| 63884 -2.8826 -2.0869 0.5353 C 0 0 0 0 0 0 | |
| 63885 -0.3211 -4.5145 0.6911 O 0 0 0 0 0 0 | |
| 63886 0.4882 -3.4279 0.7377 C 0 0 0 0 0 0 | |
| 63887 -0.2422 -2.2562 0.6615 C 0 0 0 0 0 0 | |
| 63888 0.3023 -0.8627 0.6744 C 0 0 0 0 0 0 | |
| 63889 2.3526 0.4901 0.1189 C 0 0 0 0 0 0 | |
| 63890 -3.1285 -0.7380 0.5530 N 0 0 0 0 0 0 | |
| 63891 -4.9401 -4.9848 0.3882 N 0 0 0 0 0 0 | |
| 63892 3.6102 0.5143 -0.4994 C 0 0 0 0 0 0 | |
| 63893 4.3774 1.6792 -0.5198 C 0 0 0 0 0 0 | |
| 63894 3.9281 2.8283 0.1318 C 0 0 0 0 0 0 | |
| 63895 2.6726 2.8381 0.7529 C 0 0 0 0 0 0 | |
| 63896 1.9022 1.6649 0.7458 C 0 0 0 0 0 0 | |
| 63897 1.6405 -0.6947 0.1190 N 0 0 0 0 0 0 | |
| 63898 2.2985 4.0242 1.3313 O 0 0 0 0 0 0 | |
| 63899 1.0314 4.0643 1.9834 C 0 0 0 0 0 0 | |
| 63900 4.6905 3.9717 0.0962 O 0 0 0 0 0 0 | |
| 63901 5.5708 4.0030 1.2251 C 0 0 0 0 0 0 | |
| 63902 5.6083 1.6581 -1.1241 O 0 0 0 0 0 0 | |
| 63903 5.4668 1.9306 -2.5230 C 0 0 0 0 0 0 | |
| 63904 1.5482 -3.6371 0.8173 H 0 0 0 0 0 0 | |
| 63905 0.2944 -0.5249 1.7183 H 0 0 0 0 0 0 | |
| 63906 -0.3732 -0.2132 0.1080 H 0 0 0 0 0 0 | |
| 63907 -2.4098 -0.0371 0.6525 H 0 0 0 0 0 0 | |
| 63908 -4.0913 -0.4229 0.5217 H 0 0 0 0 0 0 | |
| 63909 -4.8768 -5.9921 0.3843 H 0 0 0 0 0 0 | |
| 63910 -5.8373 -4.5263 0.3279 H 0 0 0 0 0 0 | |
| 63911 3.9992 -0.3828 -0.9775 H 0 0 0 0 0 0 | |
| 63912 0.9321 1.6568 1.2319 H 0 0 0 0 0 0 | |
| 63913 1.9791 -1.4525 -0.4711 H 0 0 0 0 0 0 | |
| 63914 0.8979 5.0717 2.3888 H 0 0 0 0 0 0 | |
| 63915 0.9975 3.3608 2.8215 H 0 0 0 0 0 0 | |
| 63916 0.2183 3.8798 1.2741 H 0 0 0 0 0 0 | |
| 63917 6.1462 4.9318 1.1722 H 0 0 0 0 0 0 | |
| 63918 6.2755 3.1650 1.2010 H 0 0 0 0 0 0 | |
| 63919 5.0111 4.0036 2.1666 H 0 0 0 0 0 0 | |
| 63920 6.4689 1.9558 -2.9610 H 0 0 0 0 0 0 | |
| 63921 4.9966 2.9055 -2.6915 H 0 0 0 0 0 0 | |
| 63922 4.8970 1.1392 -3.0225 H 0 0 0 0 0 0 | |
| 63923 1 2 2 0 0 0 | |
| 63924 1 6 1 0 0 0 | |
| 63925 2 3 1 0 0 0 | |
| 63926 2 13 1 0 0 0 | |
| 63927 3 4 2 0 0 0 | |
| 63928 4 5 1 0 0 0 | |
| 63929 4 7 1 0 0 0 | |
| 63930 5 6 2 0 0 0 | |
| 63931 5 9 1 0 0 0 | |
| 63932 6 12 1 0 0 0 | |
| 63933 7 8 1 0 0 0 | |
| 63934 8 9 2 0 0 0 | |
| 63935 8 26 1 0 0 0 | |
| 63936 9 10 1 0 0 0 | |
| 63937 10 19 1 0 0 0 | |
| 63938 10 27 1 0 0 0 | |
| 63939 10 28 1 0 0 0 | |
| 63940 11 14 2 0 0 0 | |
| 63941 11 18 1 0 0 0 | |
| 63942 11 19 1 0 0 0 | |
| 63943 12 29 1 0 0 0 | |
| 63944 12 30 1 0 0 0 | |
| 63945 13 31 1 0 0 0 | |
| 63946 13 32 1 0 0 0 | |
| 63947 14 15 1 0 0 0 | |
| 63948 14 33 1 0 0 0 | |
| 63949 15 16 2 0 0 0 | |
| 63950 15 24 1 0 0 0 | |
| 63951 16 17 1 0 0 0 | |
| 63952 16 22 1 0 0 0 | |
| 63953 17 18 2 0 0 0 | |
| 63954 17 20 1 0 0 0 | |
| 63955 18 34 1 0 0 0 | |
| 63956 19 35 1 0 0 0 | |
| 63957 20 21 1 0 0 0 | |
| 63958 21 36 1 0 0 0 | |
| 63959 21 37 1 0 0 0 | |
| 63960 21 38 1 0 0 0 | |
| 63961 22 23 1 0 0 0 | |
| 63962 23 39 1 0 0 0 | |
| 63963 23 40 1 0 0 0 | |
| 63964 23 41 1 0 0 0 | |
| 63965 24 25 1 0 0 0 | |
| 63966 25 42 1 0 0 0 | |
| 63967 25 43 1 0 0 0 | |
| 63968 25 44 1 0 0 0 | |
| 63969 M END | |
| 63970 > <Name> | |
| 63971 33-3 | |
| 63972 | |
| 63973 > <Family> | |
| 63974 N.1 | |
| 63975 | |
| 63976 > <PC_uM> | |
| 63977 >4 | |
| 63978 | |
| 63979 > <TG_uM> | |
| 63980 >4 | |
| 63981 | |
| 63982 > <RL_uM> | |
| 63983 >37.0 | |
| 63984 | |
| 63985 > <set> | |
| 63986 1 | |
| 63987 | |
| 63988 $$$$ | |
| 63989 33-4 | |
| 63990 Cerius2 12180216033D 1 1.00000 | |
| 63991 Structure written by MMmdl. | |
| 63992 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 63993 -3.9063 -2.3178 -0.3424 N 0 0 0 0 0 0 | |
| 63994 -3.8432 -3.6582 -0.3264 C 0 0 0 0 0 0 | |
| 63995 -2.7374 -4.3867 -0.1945 N 0 0 0 0 0 0 | |
| 63996 -1.6398 -3.6317 -0.0824 C 0 0 0 0 0 0 | |
| 63997 -1.5597 -2.2479 -0.0934 C 0 0 0 0 0 0 | |
| 63998 -2.7803 -1.5786 -0.2226 C 0 0 0 0 0 0 | |
| 63999 -0.4004 -4.1721 0.0721 O 0 0 0 0 0 0 | |
| 64000 0.4764 -3.1413 0.1574 C 0 0 0 0 0 0 | |
| 64001 -0.1693 -1.9240 0.0435 C 0 0 0 0 0 0 | |
| 64002 0.4531 -0.5637 0.0866 C 0 0 0 0 0 0 | |
| 64003 2.6439 0.6512 -0.1424 C 0 0 0 0 0 0 | |
| 64004 -2.9289 -0.2155 -0.2285 N 0 0 0 0 0 0 | |
| 64005 -5.0214 -4.3305 -0.4540 N 0 0 0 0 0 0 | |
| 64006 3.9929 0.5878 -0.5132 C 0 0 0 0 0 0 | |
| 64007 4.8356 1.7036 -0.4147 C 0 0 0 0 0 0 | |
| 64008 4.3450 2.9195 0.0716 C 0 0 0 0 0 0 | |
| 64009 3.0020 2.9912 0.4581 C 0 0 0 0 0 0 | |
| 64010 2.1677 1.8672 0.3552 C 0 0 0 0 0 0 | |
| 64011 1.8743 -0.4917 -0.2355 N 0 0 0 0 0 0 | |
| 64012 2.2947 4.4467 1.0807 Cl 0 0 0 0 0 0 | |
| 64013 5.3803 4.3081 0.1964 Cl 0 0 0 0 0 0 | |
| 64014 6.4827 1.5003 -0.9137 Cl 0 0 0 0 0 0 | |
| 64015 1.5139 -3.4213 0.2934 H 0 0 0 0 0 0 | |
| 64016 0.2886 -0.1709 1.0980 H 0 0 0 0 0 0 | |
| 64017 -0.0800 0.0871 -0.6157 H 0 0 0 0 0 0 | |
| 64018 -2.1655 0.4329 -0.1060 H 0 0 0 0 0 0 | |
| 64019 -3.8627 0.1686 -0.3172 H 0 0 0 0 0 0 | |
| 64020 -5.0275 -5.3398 -0.4459 H 0 0 0 0 0 0 | |
| 64021 -5.8820 -3.8128 -0.5552 H 0 0 0 0 0 0 | |
| 64022 4.3999 -0.3504 -0.8883 H 0 0 0 0 0 0 | |
| 64023 1.1312 1.9649 0.6692 H 0 0 0 0 0 0 | |
| 64024 2.2587 -1.2840 -0.7471 H 0 0 0 0 0 0 | |
| 64025 1 2 2 0 0 0 | |
| 64026 1 6 1 0 0 0 | |
| 64027 2 3 1 0 0 0 | |
| 64028 2 13 1 0 0 0 | |
| 64029 3 4 2 0 0 0 | |
| 64030 4 5 1 0 0 0 | |
| 64031 4 7 1 0 0 0 | |
| 64032 5 6 2 0 0 0 | |
| 64033 5 9 1 0 0 0 | |
| 64034 6 12 1 0 0 0 | |
| 64035 7 8 1 0 0 0 | |
| 64036 8 9 2 0 0 0 | |
| 64037 8 23 1 0 0 0 | |
| 64038 9 10 1 0 0 0 | |
| 64039 10 19 1 0 0 0 | |
| 64040 10 24 1 0 0 0 | |
| 64041 10 25 1 0 0 0 | |
| 64042 11 14 2 0 0 0 | |
| 64043 11 18 1 0 0 0 | |
| 64044 11 19 1 0 0 0 | |
| 64045 12 26 1 0 0 0 | |
| 64046 12 27 1 0 0 0 | |
| 64047 13 28 1 0 0 0 | |
| 64048 13 29 1 0 0 0 | |
| 64049 14 15 1 0 0 0 | |
| 64050 14 30 1 0 0 0 | |
| 64051 15 16 2 0 0 0 | |
| 64052 15 22 1 0 0 0 | |
| 64053 16 17 1 0 0 0 | |
| 64054 16 21 1 0 0 0 | |
| 64055 17 18 2 0 0 0 | |
| 64056 17 20 1 0 0 0 | |
| 64057 18 31 1 0 0 0 | |
| 64058 19 32 1 0 0 0 | |
| 64059 M END | |
| 64060 > <Name> | |
| 64061 33-4 | |
| 64062 | |
| 64063 > <Family> | |
| 64064 N.1 | |
| 64065 | |
| 64066 > <PC_uM> | |
| 64067 8.300000 | |
| 64068 | |
| 64069 > <TG_uM> | |
| 64070 >3.9 | |
| 64071 | |
| 64072 > <RL_uM> | |
| 64073 25.600000 | |
| 64074 | |
| 64075 > <set> | |
| 64076 0 | |
| 64077 | |
| 64078 $$$$ | |
| 64079 33-5 | |
| 64080 Cerius2 12180216033D 1 1.00000 | |
| 64081 Structure written by MMmdl. | |
| 64082 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 64083 -3.6645 -2.3111 -0.4220 N 0 0 0 0 0 0 | |
| 64084 -3.6068 -3.6516 -0.3971 C 0 0 0 0 0 0 | |
| 64085 -2.5043 -4.3838 -0.2571 N 0 0 0 0 0 0 | |
| 64086 -1.4040 -3.6323 -0.1460 C 0 0 0 0 0 0 | |
| 64087 -1.3186 -2.2490 -0.1652 C 0 0 0 0 0 0 | |
| 64088 -2.5359 -1.5756 -0.3032 C 0 0 0 0 0 0 | |
| 64089 -0.1672 -4.1763 0.0160 O 0 0 0 0 0 0 | |
| 64090 0.7133 -3.1484 0.0980 C 0 0 0 0 0 0 | |
| 64091 0.0724 -1.9294 -0.0249 C 0 0 0 0 0 0 | |
| 64092 0.6979 -0.5702 0.0123 C 0 0 0 0 0 0 | |
| 64093 2.8941 0.6383 -0.1852 C 0 0 0 0 0 0 | |
| 64094 -2.6783 -0.2120 -0.3189 N 0 0 0 0 0 0 | |
| 64095 -4.7873 -4.3202 -0.5236 N 0 0 0 0 0 0 | |
| 64096 4.2517 0.5654 -0.5272 C 0 0 0 0 0 0 | |
| 64097 5.0930 1.6789 -0.4283 C 0 0 0 0 0 0 | |
| 64098 4.5893 2.8949 0.0281 C 0 0 0 0 0 0 | |
| 64099 3.2428 2.9874 0.3871 C 0 0 0 0 0 0 | |
| 64100 2.4081 1.8643 0.2841 C 0 0 0 0 0 0 | |
| 64101 2.1257 -0.5052 -0.2777 N 0 0 0 0 0 0 | |
| 64102 2.5440 4.4600 0.9695 Cl 0 0 0 0 0 0 | |
| 64103 5.6736 4.2366 0.1298 Cl 0 0 0 0 0 0 | |
| 64104 1.7493 -3.4317 0.2391 H 0 0 0 0 0 0 | |
| 64105 0.5112 -0.1620 1.0137 H 0 0 0 0 0 0 | |
| 64106 0.1816 0.0708 -0.7115 H 0 0 0 0 0 0 | |
| 64107 -1.9119 0.4335 -0.2001 H 0 0 0 0 0 0 | |
| 64108 -3.6099 0.1760 -0.4138 H 0 0 0 0 0 0 | |
| 64109 -4.7976 -5.3293 -0.5091 H 0 0 0 0 0 0 | |
| 64110 -5.6454 -3.7995 -0.6303 H 0 0 0 0 0 0 | |
| 64111 4.6758 -0.3743 -0.8806 H 0 0 0 0 0 0 | |
| 64112 6.1395 1.5813 -0.7084 H 0 0 0 0 0 0 | |
| 64113 1.3658 1.9687 0.5746 H 0 0 0 0 0 0 | |
| 64114 2.5230 -1.3043 -0.7682 H 0 0 0 0 0 0 | |
| 64115 1 2 2 0 0 0 | |
| 64116 1 6 1 0 0 0 | |
| 64117 2 3 1 0 0 0 | |
| 64118 2 13 1 0 0 0 | |
| 64119 3 4 2 0 0 0 | |
| 64120 4 5 1 0 0 0 | |
| 64121 4 7 1 0 0 0 | |
| 64122 5 6 2 0 0 0 | |
| 64123 5 9 1 0 0 0 | |
| 64124 6 12 1 0 0 0 | |
| 64125 7 8 1 0 0 0 | |
| 64126 8 9 2 0 0 0 | |
| 64127 8 22 1 0 0 0 | |
| 64128 9 10 1 0 0 0 | |
| 64129 10 19 1 0 0 0 | |
| 64130 10 23 1 0 0 0 | |
| 64131 10 24 1 0 0 0 | |
| 64132 11 14 2 0 0 0 | |
| 64133 11 18 1 0 0 0 | |
| 64134 11 19 1 0 0 0 | |
| 64135 12 25 1 0 0 0 | |
| 64136 12 26 1 0 0 0 | |
| 64137 13 27 1 0 0 0 | |
| 64138 13 28 1 0 0 0 | |
| 64139 14 15 1 0 0 0 | |
| 64140 14 29 1 0 0 0 | |
| 64141 15 16 2 0 0 0 | |
| 64142 15 30 1 0 0 0 | |
| 64143 16 17 1 0 0 0 | |
| 64144 16 21 1 0 0 0 | |
| 64145 17 18 2 0 0 0 | |
| 64146 17 20 1 0 0 0 | |
| 64147 18 31 1 0 0 0 | |
| 64148 19 32 1 0 0 0 | |
| 64149 M END | |
| 64150 > <Name> | |
| 64151 33-5 | |
| 64152 | |
| 64153 > <Family> | |
| 64154 N.1 | |
| 64155 | |
| 64156 > <PC_uM> | |
| 64157 >35 | |
| 64158 | |
| 64159 > <TG_uM> | |
| 64160 89.300000 | |
| 64161 | |
| 64162 > <RL_uM> | |
| 64163 35.200000 | |
| 64164 | |
| 64165 > <set> | |
| 64166 0 | |
| 64167 | |
| 64168 $$$$ | |
| 64169 33-6 | |
| 64170 Cerius2 12180216033D 1 1.00000 | |
| 64171 Structure written by MMmdl. | |
| 64172 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 64173 -3.4913 -1.9358 -1.1128 N 0 0 0 0 0 0 | |
| 64174 -3.6184 -3.2722 -1.1375 C 0 0 0 0 0 0 | |
| 64175 -2.7239 -4.1519 -0.6891 N 0 0 0 0 0 0 | |
| 64176 -1.6322 -3.5606 -0.1941 C 0 0 0 0 0 0 | |
| 64177 -1.3699 -2.2035 -0.1158 C 0 0 0 0 0 0 | |
| 64178 -2.3691 -1.3658 -0.6156 C 0 0 0 0 0 0 | |
| 64179 -0.5873 -4.2700 0.3155 O 0 0 0 0 0 0 | |
| 64180 0.3441 -3.3723 0.7230 C 0 0 0 0 0 0 | |
| 64181 -0.0782 -2.0782 0.4885 C 0 0 0 0 0 0 | |
| 64182 0.6784 -0.8282 0.8058 C 0 0 0 0 0 0 | |
| 64183 2.1696 0.8842 -0.3265 C 0 0 0 0 0 0 | |
| 64184 -2.2843 0.0030 -0.6445 N 0 0 0 0 0 0 | |
| 64185 -4.7630 -3.7747 -1.6795 N 0 0 0 0 0 0 | |
| 64186 2.8410 1.1872 -1.5297 C 0 0 0 0 0 0 | |
| 64187 3.7233 2.2671 -1.6501 C 0 0 0 0 0 0 | |
| 64188 3.9411 3.0823 -0.5489 C 0 0 0 0 0 0 | |
| 64189 3.2864 2.8144 0.6572 C 0 0 0 0 0 0 | |
| 64190 2.3993 1.7326 0.7786 C 0 0 0 0 0 0 | |
| 64191 1.3387 -0.2267 -0.3413 N 0 0 0 0 0 0 | |
| 64192 4.2970 2.4103 -2.8832 O 0 0 0 0 0 0 | |
| 64193 5.3091 3.4089 -3.0073 C 0 0 0 0 0 0 | |
| 64194 1.7470 1.4403 1.9508 O 0 0 0 0 0 0 | |
| 64195 1.6938 2.4609 2.9458 C 0 0 0 0 0 0 | |
| 64196 1.2438 -3.7936 1.1532 H 0 0 0 0 0 0 | |
| 64197 1.4295 -1.0696 1.5693 H 0 0 0 0 0 0 | |
| 64198 -0.0241 -0.1151 1.2526 H 0 0 0 0 0 0 | |
| 64199 -1.4359 0.4961 -0.3971 H 0 0 0 0 0 0 | |
| 64200 -3.0502 0.5377 -1.0358 H 0 0 0 0 0 0 | |
| 64201 -4.8931 -4.7741 -1.7359 H 0 0 0 0 0 0 | |
| 64202 -5.4635 -3.1426 -2.0392 H 0 0 0 0 0 0 | |
| 64203 2.6825 0.5538 -2.4022 H 0 0 0 0 0 0 | |
| 64204 4.6106 3.9378 -0.5852 H 0 0 0 0 0 0 | |
| 64205 3.5021 3.4751 1.4939 H 0 0 0 0 0 0 | |
| 64206 1.2532 -0.7412 -1.2157 H 0 0 0 0 0 0 | |
| 64207 5.7001 3.3612 -4.0281 H 0 0 0 0 0 0 | |
| 64208 6.1393 3.2149 -2.3205 H 0 0 0 0 0 0 | |
| 64209 4.8945 4.4107 -2.8575 H 0 0 0 0 0 0 | |
| 64210 0.9948 2.1316 3.7214 H 0 0 0 0 0 0 | |
| 64211 1.3145 3.4018 2.5325 H 0 0 0 0 0 0 | |
| 64212 2.6727 2.5986 3.4160 H 0 0 0 0 0 0 | |
| 64213 1 2 2 0 0 0 | |
| 64214 1 6 1 0 0 0 | |
| 64215 2 3 1 0 0 0 | |
| 64216 2 13 1 0 0 0 | |
| 64217 3 4 2 0 0 0 | |
| 64218 4 5 1 0 0 0 | |
| 64219 4 7 1 0 0 0 | |
| 64220 5 6 2 0 0 0 | |
| 64221 5 9 1 0 0 0 | |
| 64222 6 12 1 0 0 0 | |
| 64223 7 8 1 0 0 0 | |
| 64224 8 9 2 0 0 0 | |
| 64225 8 24 1 0 0 0 | |
| 64226 9 10 1 0 0 0 | |
| 64227 10 19 1 0 0 0 | |
| 64228 10 25 1 0 0 0 | |
| 64229 10 26 1 0 0 0 | |
| 64230 11 14 2 0 0 0 | |
| 64231 11 18 1 0 0 0 | |
| 64232 11 19 1 0 0 0 | |
| 64233 12 27 1 0 0 0 | |
| 64234 12 28 1 0 0 0 | |
| 64235 13 29 1 0 0 0 | |
| 64236 13 30 1 0 0 0 | |
| 64237 14 15 1 0 0 0 | |
| 64238 14 31 1 0 0 0 | |
| 64239 15 16 2 0 0 0 | |
| 64240 15 20 1 0 0 0 | |
| 64241 16 17 1 0 0 0 | |
| 64242 16 32 1 0 0 0 | |
| 64243 17 18 2 0 0 0 | |
| 64244 17 33 1 0 0 0 | |
| 64245 18 22 1 0 0 0 | |
| 64246 19 34 1 0 0 0 | |
| 64247 20 21 1 0 0 0 | |
| 64248 21 35 1 0 0 0 | |
| 64249 21 36 1 0 0 0 | |
| 64250 21 37 1 0 0 0 | |
| 64251 22 23 1 0 0 0 | |
| 64252 23 38 1 0 0 0 | |
| 64253 23 39 1 0 0 0 | |
| 64254 23 40 1 0 0 0 | |
| 64255 M END | |
| 64256 > <Name> | |
| 64257 33-6 | |
| 64258 | |
| 64259 > <Family> | |
| 64260 N.1 | |
| 64261 | |
| 64262 > <PC_uM> | |
| 64263 >21 | |
| 64264 | |
| 64265 > <TG_uM> | |
| 64266 >21 | |
| 64267 | |
| 64268 > <RL_uM> | |
| 64269 >21 | |
| 64270 | |
| 64271 > <set> | |
| 64272 1 | |
| 64273 | |
| 64274 $$$$ | |
| 64275 34-1 | |
| 64276 Cerius2 12180216033D 1 1.00000 | |
| 64277 Structure written by MMmdl. | |
| 64278 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 64279 -4.0617 -2.4592 0.5435 N 0 0 0 0 0 0 | |
| 64280 -3.9662 -3.7785 0.3188 C 0 0 0 0 0 0 | |
| 64281 -2.8406 -4.4503 0.0673 N 0 0 0 0 0 0 | |
| 64282 -1.7551 -3.6635 0.0501 C 0 0 0 0 0 0 | |
| 64283 -1.7153 -2.2927 0.2580 C 0 0 0 0 0 0 | |
| 64284 -2.9525 -1.6837 0.5249 C 0 0 0 0 0 0 | |
| 64285 -0.4804 -4.1041 -0.1755 N 0 0 0 0 0 0 | |
| 64286 0.3871 -3.0435 -0.1173 C 0 0 0 0 0 0 | |
| 64287 -0.3395 -1.8879 0.1324 C 0 0 0 0 0 0 | |
| 64288 0.1938 -0.4877 0.2713 C 0 0 0 0 0 0 | |
| 64289 2.2193 0.9488 -0.1453 C 0 0 0 0 0 0 | |
| 64290 -3.1287 -0.3476 0.7813 N 0 0 0 0 0 0 | |
| 64291 -5.1242 -4.4959 0.3538 N 0 0 0 0 0 0 | |
| 64292 3.4879 1.0454 -0.7327 C 0 0 0 0 0 0 | |
| 64293 4.2132 2.2361 -0.6805 C 0 0 0 0 0 0 | |
| 64294 3.7086 3.3374 0.0125 C 0 0 0 0 0 0 | |
| 64295 2.4379 3.2762 0.5985 C 0 0 0 0 0 0 | |
| 64296 1.7103 2.0790 0.5176 C 0 0 0 0 0 0 | |
| 64297 1.5452 -0.2542 -0.2231 N 0 0 0 0 0 0 | |
| 64298 5.4567 2.2883 -1.2568 O 0 0 0 0 0 0 | |
| 64299 5.3344 2.6057 -2.6480 C 0 0 0 0 0 0 | |
| 64300 2.0054 4.4213 1.2179 O 0 0 0 0 0 0 | |
| 64301 0.7235 4.3837 1.8414 C 0 0 0 0 0 0 | |
| 64302 4.4337 4.5045 0.0532 O 0 0 0 0 0 0 | |
| 64303 5.2856 4.5063 1.2042 C 0 0 0 0 0 0 | |
| 64304 -0.2263 -5.0682 -0.3493 H 0 0 0 0 0 0 | |
| 64305 1.4479 -3.2079 -0.2615 H 0 0 0 0 0 0 | |
| 64306 0.1483 -0.2310 1.3372 H 0 0 0 0 0 0 | |
| 64307 -0.4807 0.1877 -0.2680 H 0 0 0 0 0 0 | |
| 64308 -2.3714 0.3166 0.8310 H 0 0 0 0 0 0 | |
| 64309 -4.0655 -0.0113 0.9719 H 0 0 0 0 0 0 | |
| 64310 -5.1007 -5.4915 0.1909 H 0 0 0 0 0 0 | |
| 64311 -5.9969 -4.0249 0.5405 H 0 0 0 0 0 0 | |
| 64312 3.9177 0.1863 -1.2445 H 0 0 0 0 0 0 | |
| 64313 0.7285 2.0149 0.9755 H 0 0 0 0 0 0 | |
| 64314 1.9481 -0.9993 -0.7870 H 0 0 0 0 0 0 | |
| 64315 6.3441 2.6897 -3.0605 H 0 0 0 0 0 0 | |
| 64316 4.8266 3.5658 -2.7922 H 0 0 0 0 0 0 | |
| 64317 4.8107 1.8104 -3.1895 H 0 0 0 0 0 0 | |
| 64318 0.5427 5.3660 2.2877 H 0 0 0 0 0 0 | |
| 64319 0.6992 3.6424 2.6467 H 0 0 0 0 0 0 | |
| 64320 -0.0667 4.2006 1.1062 H 0 0 0 0 0 0 | |
| 64321 5.8515 5.4426 1.1969 H 0 0 0 0 0 0 | |
| 64322 6.0008 3.6773 1.1713 H 0 0 0 0 0 0 | |
| 64323 4.7017 4.4689 2.1304 H 0 0 0 0 0 0 | |
| 64324 1 2 2 0 0 0 | |
| 64325 1 6 1 0 0 0 | |
| 64326 2 3 1 0 0 0 | |
| 64327 2 13 1 0 0 0 | |
| 64328 3 4 2 0 0 0 | |
| 64329 4 5 1 0 0 0 | |
| 64330 4 7 1 0 0 0 | |
| 64331 5 6 2 0 0 0 | |
| 64332 5 9 1 0 0 0 | |
| 64333 6 12 1 0 0 0 | |
| 64334 7 8 1 0 0 0 | |
| 64335 7 26 1 0 0 0 | |
| 64336 8 9 2 0 0 0 | |
| 64337 8 27 1 0 0 0 | |
| 64338 9 10 1 0 0 0 | |
| 64339 10 19 1 0 0 0 | |
| 64340 10 28 1 0 0 0 | |
| 64341 10 29 1 0 0 0 | |
| 64342 11 14 2 0 0 0 | |
| 64343 11 18 1 0 0 0 | |
| 64344 11 19 1 0 0 0 | |
| 64345 12 30 1 0 0 0 | |
| 64346 12 31 1 0 0 0 | |
| 64347 13 32 1 0 0 0 | |
| 64348 13 33 1 0 0 0 | |
| 64349 14 15 1 0 0 0 | |
| 64350 14 34 1 0 0 0 | |
| 64351 15 16 2 0 0 0 | |
| 64352 15 20 1 0 0 0 | |
| 64353 16 17 1 0 0 0 | |
| 64354 16 24 1 0 0 0 | |
| 64355 17 18 2 0 0 0 | |
| 64356 17 22 1 0 0 0 | |
| 64357 18 35 1 0 0 0 | |
| 64358 19 36 1 0 0 0 | |
| 64359 20 21 1 0 0 0 | |
| 64360 21 37 1 0 0 0 | |
| 64361 21 38 1 0 0 0 | |
| 64362 21 39 1 0 0 0 | |
| 64363 22 23 1 0 0 0 | |
| 64364 23 40 1 0 0 0 | |
| 64365 23 41 1 0 0 0 | |
| 64366 23 42 1 0 0 0 | |
| 64367 24 25 1 0 0 0 | |
| 64368 25 43 1 0 0 0 | |
| 64369 25 44 1 0 0 0 | |
| 64370 25 45 1 0 0 0 | |
| 64371 M END | |
| 64372 > <Name> | |
| 64373 34-1 | |
| 64374 | |
| 64375 > <Family> | |
| 64376 N.1 | |
| 64377 | |
| 64378 > <PC_uM> | |
| 64379 >23 | |
| 64380 | |
| 64381 > <TG_uM> | |
| 64382 8.100000 | |
| 64383 | |
| 64384 > <RL_uM> | |
| 64385 56.300000 | |
| 64386 | |
| 64387 > <set> | |
| 64388 2 | |
| 64389 | |
| 64390 $$$$ | |
| 64391 34-2 | |
| 64392 Cerius2 12180216033D 1 1.00000 | |
| 64393 Structure written by MMmdl. | |
| 64394 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 64395 -4.1155 -2.4471 -0.2735 N 0 0 0 0 0 0 | |
| 64396 -4.0412 -3.7755 -0.4475 C 0 0 0 0 0 0 | |
| 64397 -2.9199 -4.4846 -0.5940 N 0 0 0 0 0 0 | |
| 64398 -1.8143 -3.7272 -0.5595 C 0 0 0 0 0 0 | |
| 64399 -1.7512 -2.3516 -0.3952 C 0 0 0 0 0 0 | |
| 64400 -2.9862 -1.7020 -0.2385 C 0 0 0 0 0 0 | |
| 64401 -0.5397 -4.2070 -0.6797 N 0 0 0 0 0 0 | |
| 64402 0.3505 -3.1666 -0.5983 C 0 0 0 0 0 0 | |
| 64403 -0.3594 -1.9854 -0.4357 C 0 0 0 0 0 0 | |
| 64404 0.1950 -0.5921 -0.3066 C 0 0 0 0 0 0 | |
| 64405 2.3019 0.7700 -0.5009 C 0 0 0 0 0 0 | |
| 64406 -3.1413 -0.3529 -0.0437 N 0 0 0 0 0 0 | |
| 64407 -5.2185 -4.4612 -0.4750 N 0 0 0 0 0 0 | |
| 64408 3.6513 0.7988 -0.8694 C 0 0 0 0 0 0 | |
| 64409 4.4179 1.9651 -0.7632 C 0 0 0 0 0 0 | |
| 64410 3.8457 3.1384 -0.2737 C 0 0 0 0 0 0 | |
| 64411 2.4933 3.1316 0.1154 C 0 0 0 0 0 0 | |
| 64412 1.7401 1.9515 0.0004 C 0 0 0 0 0 0 | |
| 64413 1.6090 -0.4181 -0.6147 N 0 0 0 0 0 0 | |
| 64414 2.0031 4.3239 0.5937 O 0 0 0 0 0 0 | |
| 64415 0.6401 4.3558 1.0109 C 0 0 0 0 0 0 | |
| 64416 4.5111 4.3308 -0.1324 O 0 0 0 0 0 0 | |
| 64417 5.8776 4.3682 -0.5393 C 0 0 0 0 0 0 | |
| 64418 -0.3005 -5.1827 -0.8036 H 0 0 0 0 0 0 | |
| 64419 1.4135 -3.3635 -0.6650 H 0 0 0 0 0 0 | |
| 64420 0.0096 -0.2680 0.7253 H 0 0 0 0 0 0 | |
| 64421 -0.3791 0.0619 -0.9741 H 0 0 0 0 0 0 | |
| 64422 -2.3703 0.2930 0.0306 H 0 0 0 0 0 0 | |
| 64423 -4.0791 0.0146 0.0676 H 0 0 0 0 0 0 | |
| 64424 -5.2108 -5.4617 -0.6069 H 0 0 0 0 0 0 | |
| 64425 -6.0891 -3.9613 -0.3723 H 0 0 0 0 0 0 | |
| 64426 4.1309 -0.1022 -1.2516 H 0 0 0 0 0 0 | |
| 64427 5.4582 1.9126 -1.0720 H 0 0 0 0 0 0 | |
| 64428 0.6978 1.9454 0.3011 H 0 0 0 0 0 0 | |
| 64429 2.0653 -1.1999 -1.0793 H 0 0 0 0 0 0 | |
| 64430 0.4243 5.3689 1.3637 H 0 0 0 0 0 0 | |
| 64431 0.4676 3.6686 1.8457 H 0 0 0 0 0 0 | |
| 64432 -0.0327 4.1446 0.1733 H 0 0 0 0 0 0 | |
| 64433 6.2459 5.3850 -0.3726 H 0 0 0 0 0 0 | |
| 64434 5.9770 4.1486 -1.6074 H 0 0 0 0 0 0 | |
| 64435 6.4868 3.6894 0.0664 H 0 0 0 0 0 0 | |
| 64436 1 2 2 0 0 0 | |
| 64437 1 6 1 0 0 0 | |
| 64438 2 3 1 0 0 0 | |
| 64439 2 13 1 0 0 0 | |
| 64440 3 4 2 0 0 0 | |
| 64441 4 5 1 0 0 0 | |
| 64442 4 7 1 0 0 0 | |
| 64443 5 6 2 0 0 0 | |
| 64444 5 9 1 0 0 0 | |
| 64445 6 12 1 0 0 0 | |
| 64446 7 8 1 0 0 0 | |
| 64447 7 24 1 0 0 0 | |
| 64448 8 9 2 0 0 0 | |
| 64449 8 25 1 0 0 0 | |
| 64450 9 10 1 0 0 0 | |
| 64451 10 19 1 0 0 0 | |
| 64452 10 26 1 0 0 0 | |
| 64453 10 27 1 0 0 0 | |
| 64454 11 14 2 0 0 0 | |
| 64455 11 18 1 0 0 0 | |
| 64456 11 19 1 0 0 0 | |
| 64457 12 28 1 0 0 0 | |
| 64458 12 29 1 0 0 0 | |
| 64459 13 30 1 0 0 0 | |
| 64460 13 31 1 0 0 0 | |
| 64461 14 15 1 0 0 0 | |
| 64462 14 32 1 0 0 0 | |
| 64463 15 16 2 0 0 0 | |
| 64464 15 33 1 0 0 0 | |
| 64465 16 17 1 0 0 0 | |
| 64466 16 22 1 0 0 0 | |
| 64467 17 18 2 0 0 0 | |
| 64468 17 20 1 0 0 0 | |
| 64469 18 34 1 0 0 0 | |
| 64470 19 35 1 0 0 0 | |
| 64471 20 21 1 0 0 0 | |
| 64472 21 36 1 0 0 0 | |
| 64473 21 37 1 0 0 0 | |
| 64474 21 38 1 0 0 0 | |
| 64475 22 23 1 0 0 0 | |
| 64476 23 39 1 0 0 0 | |
| 64477 23 40 1 0 0 0 | |
| 64478 23 41 1 0 0 0 | |
| 64479 M END | |
| 64480 > <Name> | |
| 64481 34-2 | |
| 64482 | |
| 64483 > <Family> | |
| 64484 N.1 | |
| 64485 | |
| 64486 > <PC_uM> | |
| 64487 119.000000 | |
| 64488 | |
| 64489 > <TG_uM> | |
| 64490 4.300000 | |
| 64491 | |
| 64492 > <RL_uM> | |
| 64493 116.000000 | |
| 64494 | |
| 64495 > <set> | |
| 64496 0 | |
| 64497 | |
| 64498 $$$$ | |
| 64499 34-3 | |
| 64500 Cerius2 12180216033D 1 1.00000 | |
| 64501 Structure written by MMmdl. | |
| 64502 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 64503 -4.1173 -2.3822 -0.1033 N 0 0 0 0 0 0 | |
| 64504 -4.0409 -3.7199 -0.1759 C 0 0 0 0 0 0 | |
| 64505 -2.9171 -4.4393 -0.2108 N 0 0 0 0 0 0 | |
| 64506 -1.8111 -3.6828 -0.1717 C 0 0 0 0 0 0 | |
| 64507 -1.7494 -2.2990 -0.1038 C 0 0 0 0 0 0 | |
| 64508 -2.9876 -1.6381 -0.0615 C 0 0 0 0 0 0 | |
| 64509 -0.5346 -4.1721 -0.1882 N 0 0 0 0 0 0 | |
| 64510 0.3555 -3.1303 -0.1327 C 0 0 0 0 0 0 | |
| 64511 -0.3555 -1.9390 -0.0946 C 0 0 0 0 0 0 | |
| 64512 0.2006 -0.5413 -0.0358 C 0 0 0 0 0 0 | |
| 64513 2.3183 0.7967 -0.2284 C 0 0 0 0 0 0 | |
| 64514 -3.1459 -0.2783 0.0272 N 0 0 0 0 0 0 | |
| 64515 -5.2185 -4.4043 -0.2150 N 0 0 0 0 0 0 | |
| 64516 3.6859 0.8055 -0.5329 C 0 0 0 0 0 0 | |
| 64517 4.4501 1.9799 -0.4703 C 0 0 0 0 0 0 | |
| 64518 3.8557 3.1791 -0.0908 C 0 0 0 0 0 0 | |
| 64519 2.4979 3.1850 0.2263 C 0 0 0 0 0 0 | |
| 64520 1.7405 2.0074 0.1616 C 0 0 0 0 0 0 | |
| 64521 1.6282 -0.3953 -0.2910 N 0 0 0 0 0 0 | |
| 64522 4.4789 4.3910 0.0112 O 0 0 0 0 0 0 | |
| 64523 5.8682 4.4262 -0.3134 C 0 0 0 0 0 0 | |
| 64524 -0.2947 -5.1547 -0.2288 H 0 0 0 0 0 0 | |
| 64525 1.4196 -3.3329 -0.1266 H 0 0 0 0 0 0 | |
| 64526 -0.0288 -0.1464 0.9621 H 0 0 0 0 0 0 | |
| 64527 -0.3385 0.0675 -0.7718 H 0 0 0 0 0 0 | |
| 64528 -2.3759 0.3698 0.0957 H 0 0 0 0 0 0 | |
| 64529 -4.0862 0.0982 0.0598 H 0 0 0 0 0 0 | |
| 64530 -5.2089 -5.4120 -0.2691 H 0 0 0 0 0 0 | |
| 64531 -6.0908 -3.8976 -0.1895 H 0 0 0 0 0 0 | |
| 64532 4.1825 -0.1183 -0.8290 H 0 0 0 0 0 0 | |
| 64533 5.5044 1.9120 -0.7241 H 0 0 0 0 0 0 | |
| 64534 2.0133 4.1115 0.5300 H 0 0 0 0 0 0 | |
| 64535 0.6864 2.0694 0.4225 H 0 0 0 0 0 0 | |
| 64536 2.1000 -1.2071 -0.6824 H 0 0 0 0 0 0 | |
| 64537 6.2130 5.4569 -0.1867 H 0 0 0 0 0 0 | |
| 64538 6.0353 4.1435 -1.3580 H 0 0 0 0 0 0 | |
| 64539 6.4472 3.7938 0.3676 H 0 0 0 0 0 0 | |
| 64540 1 2 2 0 0 0 | |
| 64541 1 6 1 0 0 0 | |
| 64542 2 3 1 0 0 0 | |
| 64543 2 13 1 0 0 0 | |
| 64544 3 4 2 0 0 0 | |
| 64545 4 5 1 0 0 0 | |
| 64546 4 7 1 0 0 0 | |
| 64547 5 6 2 0 0 0 | |
| 64548 5 9 1 0 0 0 | |
| 64549 6 12 1 0 0 0 | |
| 64550 7 8 1 0 0 0 | |
| 64551 7 22 1 0 0 0 | |
| 64552 8 9 2 0 0 0 | |
| 64553 8 23 1 0 0 0 | |
| 64554 9 10 1 0 0 0 | |
| 64555 10 19 1 0 0 0 | |
| 64556 10 24 1 0 0 0 | |
| 64557 10 25 1 0 0 0 | |
| 64558 11 14 2 0 0 0 | |
| 64559 11 18 1 0 0 0 | |
| 64560 11 19 1 0 0 0 | |
| 64561 12 26 1 0 0 0 | |
| 64562 12 27 1 0 0 0 | |
| 64563 13 28 1 0 0 0 | |
| 64564 13 29 1 0 0 0 | |
| 64565 14 15 1 0 0 0 | |
| 64566 14 30 1 0 0 0 | |
| 64567 15 16 2 0 0 0 | |
| 64568 15 31 1 0 0 0 | |
| 64569 16 17 1 0 0 0 | |
| 64570 16 20 1 0 0 0 | |
| 64571 17 18 2 0 0 0 | |
| 64572 17 32 1 0 0 0 | |
| 64573 18 33 1 0 0 0 | |
| 64574 19 34 1 0 0 0 | |
| 64575 20 21 1 0 0 0 | |
| 64576 21 35 1 0 0 0 | |
| 64577 21 36 1 0 0 0 | |
| 64578 21 37 1 0 0 0 | |
| 64579 M END | |
| 64580 > <Name> | |
| 64581 34-3 | |
| 64582 | |
| 64583 > <Family> | |
| 64584 N.1 | |
| 64585 | |
| 64586 > <PC_uM> | |
| 64587 279.000000 | |
| 64588 | |
| 64589 > <TG_uM> | |
| 64590 6.000000 | |
| 64591 | |
| 64592 > <RL_uM> | |
| 64593 63.000000 | |
| 64594 | |
| 64595 > <set> | |
| 64596 1 | |
| 64597 | |
| 64598 $$$$ | |
| 64599 34-4 | |
| 64600 Cerius2 12180216033D 1 1.00000 | |
| 64601 Structure written by MMmdl. | |
| 64602 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 64603 -4.6772 -1.8463 -0.5016 N 0 0 0 0 0 0 | |
| 64604 -4.5964 -3.1595 -0.7655 C 0 0 0 0 0 0 | |
| 64605 -3.4708 -3.8564 -0.9349 N 0 0 0 0 0 0 | |
| 64606 -2.3678 -3.1026 -0.8228 C 0 0 0 0 0 0 | |
| 64607 -2.3112 -1.7417 -0.5627 C 0 0 0 0 0 0 | |
| 64608 -3.5505 -1.1050 -0.3888 C 0 0 0 0 0 0 | |
| 64609 -1.0899 -3.5724 -0.9463 N 0 0 0 0 0 0 | |
| 64610 -0.2036 -2.5401 -0.7715 C 0 0 0 0 0 0 | |
| 64611 -0.9197 -1.3727 -0.5467 C 0 0 0 0 0 0 | |
| 64612 -0.3724 0.0117 -0.3083 C 0 0 0 0 0 0 | |
| 64613 1.7511 1.3944 -0.4550 C 0 0 0 0 0 0 | |
| 64614 -3.7122 0.2270 -0.1026 N 0 0 0 0 0 0 | |
| 64615 -5.7715 -3.8420 -0.8677 N 0 0 0 0 0 0 | |
| 64616 3.1081 1.3640 -0.8382 C 0 0 0 0 0 0 | |
| 64617 3.9503 2.4744 -0.7186 C 0 0 0 0 0 0 | |
| 64618 3.4373 3.6534 -0.1968 C 0 0 0 0 0 0 | |
| 64619 2.0982 3.7153 0.2023 C 0 0 0 0 0 0 | |
| 64620 1.2512 2.6017 0.0846 C 0 0 0 0 0 0 | |
| 64621 1.0363 0.2159 -0.6155 N 0 0 0 0 0 0 | |
| 64622 -0.0684 2.6267 0.4624 O 0 0 0 0 0 0 | |
| 64623 -0.5667 3.8091 1.0837 C 0 0 0 0 0 0 | |
| 64624 5.2345 2.2733 -1.1433 O 0 0 0 0 0 0 | |
| 64625 6.1265 3.3824 -1.0392 C 0 0 0 0 0 0 | |
| 64626 -0.8465 -4.5375 -1.1313 H 0 0 0 0 0 0 | |
| 64627 0.8611 -2.7322 -0.8248 H 0 0 0 0 0 0 | |
| 64628 -0.5500 0.2375 0.7500 H 0 0 0 0 0 0 | |
| 64629 -0.9583 0.7055 -0.9224 H 0 0 0 0 0 0 | |
| 64630 -2.9428 0.8646 0.0367 H 0 0 0 0 0 0 | |
| 64631 -4.6526 0.5862 0.0129 H 0 0 0 0 0 0 | |
| 64632 -5.7590 -4.8314 -1.0665 H 0 0 0 0 0 0 | |
| 64633 -6.6450 -3.3511 -0.7480 H 0 0 0 0 0 0 | |
| 64634 3.5259 0.4433 -1.2463 H 0 0 0 0 0 0 | |
| 64635 4.0443 4.5477 -0.0824 H 0 0 0 0 0 0 | |
| 64636 1.7473 4.6631 0.6031 H 0 0 0 0 0 0 | |
| 64637 1.4928 -0.5507 -1.1040 H 0 0 0 0 0 0 | |
| 64638 -1.6117 3.6269 1.3531 H 0 0 0 0 0 0 | |
| 64639 -0.5453 4.6557 0.3900 H 0 0 0 0 0 0 | |
| 64640 -0.0199 4.0317 2.0058 H 0 0 0 0 0 0 | |
| 64641 7.1011 3.0625 -1.4203 H 0 0 0 0 0 0 | |
| 64642 6.2581 3.6835 0.0053 H 0 0 0 0 0 0 | |
| 64643 5.7858 4.2207 -1.6557 H 0 0 0 0 0 0 | |
| 64644 1 2 2 0 0 0 | |
| 64645 1 6 1 0 0 0 | |
| 64646 2 3 1 0 0 0 | |
| 64647 2 13 1 0 0 0 | |
| 64648 3 4 2 0 0 0 | |
| 64649 4 5 1 0 0 0 | |
| 64650 4 7 1 0 0 0 | |
| 64651 5 6 2 0 0 0 | |
| 64652 5 9 1 0 0 0 | |
| 64653 6 12 1 0 0 0 | |
| 64654 7 8 1 0 0 0 | |
| 64655 7 24 1 0 0 0 | |
| 64656 8 9 2 0 0 0 | |
| 64657 8 25 1 0 0 0 | |
| 64658 9 10 1 0 0 0 | |
| 64659 10 19 1 0 0 0 | |
| 64660 10 26 1 0 0 0 | |
| 64661 10 27 1 0 0 0 | |
| 64662 11 14 2 0 0 0 | |
| 64663 11 18 1 0 0 0 | |
| 64664 11 19 1 0 0 0 | |
| 64665 12 28 1 0 0 0 | |
| 64666 12 29 1 0 0 0 | |
| 64667 13 30 1 0 0 0 | |
| 64668 13 31 1 0 0 0 | |
| 64669 14 15 1 0 0 0 | |
| 64670 14 32 1 0 0 0 | |
| 64671 15 16 2 0 0 0 | |
| 64672 15 22 1 0 0 0 | |
| 64673 16 17 1 0 0 0 | |
| 64674 16 33 1 0 0 0 | |
| 64675 17 18 2 0 0 0 | |
| 64676 17 34 1 0 0 0 | |
| 64677 18 20 1 0 0 0 | |
| 64678 19 35 1 0 0 0 | |
| 64679 20 21 1 0 0 0 | |
| 64680 21 36 1 0 0 0 | |
| 64681 21 37 1 0 0 0 | |
| 64682 21 38 1 0 0 0 | |
| 64683 22 23 1 0 0 0 | |
| 64684 23 39 1 0 0 0 | |
| 64685 23 40 1 0 0 0 | |
| 64686 23 41 1 0 0 0 | |
| 64687 M END | |
| 64688 > <Name> | |
| 64689 34-4 | |
| 64690 | |
| 64691 > <Family> | |
| 64692 N.1 | |
| 64693 | |
| 64694 > <PC_uM> | |
| 64695 45.700000 | |
| 64696 | |
| 64697 > <TG_uM> | |
| 64698 1.700000 | |
| 64699 | |
| 64700 > <RL_uM> | |
| 64701 156.000000 | |
| 64702 | |
| 64703 > <set> | |
| 64704 1 | |
| 64705 | |
| 64706 $$$$ | |
| 64707 34-5 | |
| 64708 Cerius2 12180216033D 1 1.00000 | |
| 64709 Structure written by MMmdl. | |
| 64710 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 64711 -4.5646 -2.3776 0.0459 N 0 0 0 0 0 0 | |
| 64712 -4.3831 -3.6671 -0.2756 C 0 0 0 0 0 0 | |
| 64713 -3.2058 -4.2764 -0.4273 N 0 0 0 0 0 0 | |
| 64714 -2.1634 -3.4536 -0.2445 C 0 0 0 0 0 0 | |
| 64715 -2.2102 -2.1027 0.0698 C 0 0 0 0 0 0 | |
| 64716 -3.4977 -1.5659 0.2361 C 0 0 0 0 0 0 | |
| 64717 -0.8529 -3.8333 -0.3371 N 0 0 0 0 0 0 | |
| 64718 -0.0467 -2.7509 -0.1009 C 0 0 0 0 0 0 | |
| 64719 -0.8477 -1.6403 0.1274 C 0 0 0 0 0 0 | |
| 64720 -0.3713 -0.2363 0.3964 C 0 0 0 0 0 0 | |
| 64721 1.4962 1.3792 -0.1950 C 0 0 0 0 0 0 | |
| 64722 -3.7727 -0.2699 0.5930 N 0 0 0 0 0 0 | |
| 64723 -5.5027 -4.4218 -0.4606 N 0 0 0 0 0 0 | |
| 64724 2.6506 1.5476 -0.9875 C 0 0 0 0 0 0 | |
| 64725 3.3701 2.7466 -1.0255 C 0 0 0 0 0 0 | |
| 64726 2.9389 3.8140 -0.2504 C 0 0 0 0 0 0 | |
| 64727 1.8045 3.6773 0.5558 C 0 0 0 0 0 0 | |
| 64728 1.0825 2.4740 0.5972 C 0 0 0 0 0 0 | |
| 64729 0.8795 0.1380 -0.2520 N 0 0 0 0 0 0 | |
| 64730 -0.0336 2.3011 1.3768 O 0 0 0 0 0 0 | |
| 64731 -0.4059 3.3520 2.2711 C 0 0 0 0 0 0 | |
| 64732 4.4584 2.7404 -1.8534 O 0 0 0 0 0 0 | |
| 64733 5.2214 3.9488 -1.9323 C 0 0 0 0 0 0 | |
| 64734 -1.5949 2.8677 3.0811 C 0 0 0 0 0 0 | |
| 64735 6.3557 3.7203 -2.9158 C 0 0 0 0 0 0 | |
| 64736 -0.5387 -4.7726 -0.5471 H 0 0 0 0 0 0 | |
| 64737 1.0307 -2.8623 -0.1275 H 0 0 0 0 0 0 | |
| 64738 -0.2681 -0.1412 1.4842 H 0 0 0 0 0 0 | |
| 64739 -1.1439 0.4571 0.0507 H 0 0 0 0 0 0 | |
| 64740 -3.0638 0.4064 0.8316 H 0 0 0 0 0 0 | |
| 64741 -4.7422 0.0036 0.7014 H 0 0 0 0 0 0 | |
| 64742 -5.4127 -5.3932 -0.7188 H 0 0 0 0 0 0 | |
| 64743 -6.4133 -3.9977 -0.3647 H 0 0 0 0 0 0 | |
| 64744 2.9996 0.7188 -1.6032 H 0 0 0 0 0 0 | |
| 64745 3.4556 4.7697 -0.2436 H 0 0 0 0 0 0 | |
| 64746 1.5102 4.5440 1.1426 H 0 0 0 0 0 0 | |
| 64747 1.2524 -0.5488 -0.9042 H 0 0 0 0 0 0 | |
| 64748 -0.6979 4.2436 1.7048 H 0 0 0 0 0 0 | |
| 64749 0.4194 3.5850 2.9534 H 0 0 0 0 0 0 | |
| 64750 5.6425 4.1958 -0.9508 H 0 0 0 0 0 0 | |
| 64751 4.5947 4.7724 -2.2936 H 0 0 0 0 0 0 | |
| 64752 -1.9267 3.6361 3.7851 H 0 0 0 0 0 0 | |
| 64753 -1.3371 1.9617 3.6403 H 0 0 0 0 0 0 | |
| 64754 -2.4297 2.6079 2.4214 H 0 0 0 0 0 0 | |
| 64755 6.9775 4.6150 -3.0104 H 0 0 0 0 0 0 | |
| 64756 5.9625 3.4571 -3.9034 H 0 0 0 0 0 0 | |
| 64757 6.9853 2.8854 -2.5907 H 0 0 0 0 0 0 | |
| 64758 1 2 2 0 0 0 | |
| 64759 1 6 1 0 0 0 | |
| 64760 2 3 1 0 0 0 | |
| 64761 2 13 1 0 0 0 | |
| 64762 3 4 2 0 0 0 | |
| 64763 4 5 1 0 0 0 | |
| 64764 4 7 1 0 0 0 | |
| 64765 5 6 2 0 0 0 | |
| 64766 5 9 1 0 0 0 | |
| 64767 6 12 1 0 0 0 | |
| 64768 7 8 1 0 0 0 | |
| 64769 7 26 1 0 0 0 | |
| 64770 8 9 2 0 0 0 | |
| 64771 8 27 1 0 0 0 | |
| 64772 9 10 1 0 0 0 | |
| 64773 10 19 1 0 0 0 | |
| 64774 10 28 1 0 0 0 | |
| 64775 10 29 1 0 0 0 | |
| 64776 11 14 2 0 0 0 | |
| 64777 11 18 1 0 0 0 | |
| 64778 11 19 1 0 0 0 | |
| 64779 12 30 1 0 0 0 | |
| 64780 12 31 1 0 0 0 | |
| 64781 13 32 1 0 0 0 | |
| 64782 13 33 1 0 0 0 | |
| 64783 14 15 1 0 0 0 | |
| 64784 14 34 1 0 0 0 | |
| 64785 15 16 2 0 0 0 | |
| 64786 15 22 1 0 0 0 | |
| 64787 16 17 1 0 0 0 | |
| 64788 16 35 1 0 0 0 | |
| 64789 17 18 2 0 0 0 | |
| 64790 17 36 1 0 0 0 | |
| 64791 18 20 1 0 0 0 | |
| 64792 19 37 1 0 0 0 | |
| 64793 20 21 1 0 0 0 | |
| 64794 21 24 1 0 0 0 | |
| 64795 21 38 1 0 0 0 | |
| 64796 21 39 1 0 0 0 | |
| 64797 22 23 1 0 0 0 | |
| 64798 23 25 1 0 0 0 | |
| 64799 23 40 1 0 0 0 | |
| 64800 23 41 1 0 0 0 | |
| 64801 24 42 1 0 0 0 | |
| 64802 24 43 1 0 0 0 | |
| 64803 24 44 1 0 0 0 | |
| 64804 25 45 1 0 0 0 | |
| 64805 25 46 1 0 0 0 | |
| 64806 25 47 1 0 0 0 | |
| 64807 M END | |
| 64808 > <Name> | |
| 64809 34-5 | |
| 64810 | |
| 64811 > <Family> | |
| 64812 N.1 | |
| 64813 | |
| 64814 > <PC_uM> | |
| 64815 >21 | |
| 64816 | |
| 64817 > <TG_uM> | |
| 64818 5.300000 | |
| 64819 | |
| 64820 > <RL_uM> | |
| 64821 70.000000 | |
| 64822 | |
| 64823 > <set> | |
| 64824 0 | |
| 64825 | |
| 64826 $$$$ | |
| 64827 34-6 | |
| 64828 Cerius2 12180216033D 1 1.00000 | |
| 64829 Structure written by MMmdl. | |
| 64830 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 64831 -3.5707 -1.8294 -0.4787 N 0 0 0 0 0 0 | |
| 64832 -3.5403 -3.1667 -0.5850 C 0 0 0 0 0 0 | |
| 64833 -2.4425 -3.9254 -0.6130 N 0 0 0 0 0 0 | |
| 64834 -1.3114 -3.2110 -0.5273 C 0 0 0 0 0 0 | |
| 64835 -1.2021 -1.8326 -0.4202 C 0 0 0 0 0 0 | |
| 64836 -2.4164 -1.1282 -0.3907 C 0 0 0 0 0 0 | |
| 64837 -0.0530 -3.7455 -0.5275 N 0 0 0 0 0 0 | |
| 64838 0.8721 -2.7383 -0.4217 C 0 0 0 0 0 0 | |
| 64839 0.2031 -1.5237 -0.3664 C 0 0 0 0 0 0 | |
| 64840 0.8050 -0.1486 -0.2537 C 0 0 0 0 0 0 | |
| 64841 2.9794 1.1149 -0.3136 C 0 0 0 0 0 0 | |
| 64842 -2.5277 0.2339 -0.2720 N 0 0 0 0 0 0 | |
| 64843 -4.7405 -3.8065 -0.6701 N 0 0 0 0 0 0 | |
| 64844 4.3614 1.0688 -0.5427 C 0 0 0 0 0 0 | |
| 64845 5.1636 2.2081 -0.4151 C 0 0 0 0 0 0 | |
| 64846 4.5935 3.4244 -0.0457 C 0 0 0 0 0 0 | |
| 64847 3.2197 3.4917 0.1968 C 0 0 0 0 0 0 | |
| 64848 2.4249 2.3429 0.0658 C 0 0 0 0 0 0 | |
| 64849 2.2478 -0.0479 -0.4370 N 0 0 0 0 0 0 | |
| 64850 2.4379 4.9636 0.6643 Cl 0 0 0 0 0 0 | |
| 64851 5.6318 4.7985 0.0966 Cl 0 0 0 0 0 0 | |
| 64852 0.1528 -4.7346 -0.5899 H 0 0 0 0 0 0 | |
| 64853 1.9276 -2.9801 -0.3960 H 0 0 0 0 0 0 | |
| 64854 0.5422 0.2363 0.7399 H 0 0 0 0 0 0 | |
| 64855 0.3228 0.4923 -1.0019 H 0 0 0 0 0 0 | |
| 64856 -1.7369 0.8521 -0.1726 H 0 0 0 0 0 0 | |
| 64857 -3.4543 0.6436 -0.2526 H 0 0 0 0 0 0 | |
| 64858 -4.7658 -4.8121 -0.7509 H 0 0 0 0 0 0 | |
| 64859 -5.5943 -3.2690 -0.6513 H 0 0 0 0 0 0 | |
| 64860 4.8361 0.1303 -0.8283 H 0 0 0 0 0 0 | |
| 64861 6.2318 2.1305 -0.6054 H 0 0 0 0 0 0 | |
| 64862 1.3593 2.4273 0.2639 H 0 0 0 0 0 0 | |
| 64863 2.7108 -0.8727 -0.8118 H 0 0 0 0 0 0 | |
| 64864 1 2 2 0 0 0 | |
| 64865 1 6 1 0 0 0 | |
| 64866 2 3 1 0 0 0 | |
| 64867 2 13 1 0 0 0 | |
| 64868 3 4 2 0 0 0 | |
| 64869 4 5 1 0 0 0 | |
| 64870 4 7 1 0 0 0 | |
| 64871 5 6 2 0 0 0 | |
| 64872 5 9 1 0 0 0 | |
| 64873 6 12 1 0 0 0 | |
| 64874 7 8 1 0 0 0 | |
| 64875 7 22 1 0 0 0 | |
| 64876 8 9 2 0 0 0 | |
| 64877 8 23 1 0 0 0 | |
| 64878 9 10 1 0 0 0 | |
| 64879 10 19 1 0 0 0 | |
| 64880 10 24 1 0 0 0 | |
| 64881 10 25 1 0 0 0 | |
| 64882 11 14 2 0 0 0 | |
| 64883 11 18 1 0 0 0 | |
| 64884 11 19 1 0 0 0 | |
| 64885 12 26 1 0 0 0 | |
| 64886 12 27 1 0 0 0 | |
| 64887 13 28 1 0 0 0 | |
| 64888 13 29 1 0 0 0 | |
| 64889 14 15 1 0 0 0 | |
| 64890 14 30 1 0 0 0 | |
| 64891 15 16 2 0 0 0 | |
| 64892 15 31 1 0 0 0 | |
| 64893 16 17 1 0 0 0 | |
| 64894 16 21 1 0 0 0 | |
| 64895 17 18 2 0 0 0 | |
| 64896 17 20 1 0 0 0 | |
| 64897 18 32 1 0 0 0 | |
| 64898 19 33 1 0 0 0 | |
| 64899 M END | |
| 64900 > <Name> | |
| 64901 34-6 | |
| 64902 | |
| 64903 > <Family> | |
| 64904 N.1 | |
| 64905 | |
| 64906 > <PC_uM> | |
| 64907 35.300000 | |
| 64908 | |
| 64909 > <TG_uM> | |
| 64910 1.400000 | |
| 64911 | |
| 64912 > <RL_uM> | |
| 64913 14.400000 | |
| 64914 | |
| 64915 > <set> | |
| 64916 0 | |
| 64917 | |
| 64918 $$$$ | |
| 64919 34-7 | |
| 64920 Cerius2 12180216033D 1 1.00000 | |
| 64921 Structure written by MMmdl. | |
| 64922 39 42 0 0 0 0 0 0 0 0999 V2000 | |
| 64923 -4.4056 -1.6092 0.7759 N 0 0 0 0 0 0 | |
| 64924 -4.3542 -2.9301 0.5454 C 0 0 0 0 0 0 | |
| 64925 -3.2473 -3.6455 0.3356 N 0 0 0 0 0 0 | |
| 64926 -2.1317 -2.9028 0.3651 C 0 0 0 0 0 0 | |
| 64927 -2.0450 -1.5354 0.5822 C 0 0 0 0 0 0 | |
| 64928 -3.2661 -0.8792 0.8067 C 0 0 0 0 0 0 | |
| 64929 -0.8683 -3.3936 0.1854 N 0 0 0 0 0 0 | |
| 64930 0.0378 -2.3691 0.2805 C 0 0 0 0 0 0 | |
| 64931 -0.6508 -1.1857 0.5081 C 0 0 0 0 0 0 | |
| 64932 -0.0623 0.1907 0.6689 C 0 0 0 0 0 0 | |
| 64933 2.0506 1.5317 0.3138 C 0 0 0 0 0 0 | |
| 64934 -3.3987 0.4613 1.0659 N 0 0 0 0 0 0 | |
| 64935 -5.5405 -3.6004 0.5258 N 0 0 0 0 0 0 | |
| 64936 1.5268 2.6556 0.9763 C 0 0 0 0 0 0 | |
| 64937 2.2657 3.8276 1.1275 C 0 0 0 0 0 0 | |
| 64938 3.5594 3.9009 0.6285 C 0 0 0 0 0 0 | |
| 64939 4.1364 2.8024 -0.0182 C 0 0 0 0 0 0 | |
| 64940 3.3953 1.5988 -0.1777 C 0 0 0 0 0 0 | |
| 64941 1.3051 0.3646 0.1909 N 0 0 0 0 0 0 | |
| 64942 5.4524 2.8986 -0.5022 C 0 0 0 0 0 0 | |
| 64943 6.0640 1.8233 -1.1420 C 0 0 0 0 0 0 | |
| 64944 5.3669 0.6351 -1.3021 C 0 0 0 0 0 0 | |
| 64945 4.0563 0.5249 -0.8264 C 0 0 0 0 0 0 | |
| 64946 -0.6469 -4.3665 0.0155 H 0 0 0 0 0 0 | |
| 64947 1.0964 -2.5735 0.1746 H 0 0 0 0 0 0 | |
| 64948 -0.1090 0.4341 1.7377 H 0 0 0 0 0 0 | |
| 64949 -0.6994 0.9004 0.1286 H 0 0 0 0 0 0 | |
| 64950 -2.6170 1.0930 1.1525 H 0 0 0 0 0 0 | |
| 64951 -4.3278 0.8341 1.2236 H 0 0 0 0 0 0 | |
| 64952 -5.5494 -4.5943 0.3510 H 0 0 0 0 0 0 | |
| 64953 -6.4015 -3.0956 0.6747 H 0 0 0 0 0 0 | |
| 64954 0.5183 2.6490 1.3846 H 0 0 0 0 0 0 | |
| 64955 1.8284 4.6847 1.6367 H 0 0 0 0 0 0 | |
| 64956 4.1184 4.8276 0.7566 H 0 0 0 0 0 0 | |
| 64957 1.6182 -0.3438 -0.4646 H 0 0 0 0 0 0 | |
| 64958 6.0190 3.8221 -0.3814 H 0 0 0 0 0 0 | |
| 64959 7.0839 1.9147 -1.5105 H 0 0 0 0 0 0 | |
| 64960 5.8380 -0.2126 -1.7966 H 0 0 0 0 0 0 | |
| 64961 3.5584 -0.4315 -0.9712 H 0 0 0 0 0 0 | |
| 64962 1 2 2 0 0 0 | |
| 64963 1 6 1 0 0 0 | |
| 64964 2 3 1 0 0 0 | |
| 64965 2 13 1 0 0 0 | |
| 64966 3 4 2 0 0 0 | |
| 64967 4 5 1 0 0 0 | |
| 64968 4 7 1 0 0 0 | |
| 64969 5 6 2 0 0 0 | |
| 64970 5 9 1 0 0 0 | |
| 64971 6 12 1 0 0 0 | |
| 64972 7 8 1 0 0 0 | |
| 64973 7 24 1 0 0 0 | |
| 64974 8 9 2 0 0 0 | |
| 64975 8 25 1 0 0 0 | |
| 64976 9 10 1 0 0 0 | |
| 64977 10 19 1 0 0 0 | |
| 64978 10 26 1 0 0 0 | |
| 64979 10 27 1 0 0 0 | |
| 64980 11 14 2 0 0 0 | |
| 64981 11 18 1 0 0 0 | |
| 64982 11 19 1 0 0 0 | |
| 64983 12 28 1 0 0 0 | |
| 64984 12 29 1 0 0 0 | |
| 64985 13 30 1 0 0 0 | |
| 64986 13 31 1 0 0 0 | |
| 64987 14 15 1 0 0 0 | |
| 64988 14 32 1 0 0 0 | |
| 64989 15 16 2 0 0 0 | |
| 64990 15 33 1 0 0 0 | |
| 64991 16 17 1 0 0 0 | |
| 64992 16 34 1 0 0 0 | |
| 64993 17 18 2 0 0 0 | |
| 64994 17 20 1 0 0 0 | |
| 64995 18 23 1 0 0 0 | |
| 64996 19 35 1 0 0 0 | |
| 64997 20 21 2 0 0 0 | |
| 64998 20 36 1 0 0 0 | |
| 64999 21 22 1 0 0 0 | |
| 65000 21 37 1 0 0 0 | |
| 65001 22 23 2 0 0 0 | |
| 65002 22 38 1 0 0 0 | |
| 65003 23 39 1 0 0 0 | |
| 65004 M END | |
| 65005 > <Name> | |
| 65006 34-7 | |
| 65007 | |
| 65008 > <Family> | |
| 65009 N.1 | |
| 65010 | |
| 65011 > <PC_uM> | |
| 65012 307.000000 | |
| 65013 | |
| 65014 > <TG_uM> | |
| 65015 1.100000 | |
| 65016 | |
| 65017 > <RL_uM> | |
| 65018 59.300000 | |
| 65019 | |
| 65020 > <set> | |
| 65021 2 | |
| 65022 | |
| 65023 $$$$ | |
| 65024 34-8 | |
| 65025 Cerius2 12180216033D 1 1.00000 | |
| 65026 Structure written by MMmdl. | |
| 65027 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 65028 -3.3845 -1.5338 -0.3458 N 0 0 0 0 0 0 | |
| 65029 -3.3587 -2.8742 -0.4036 C 0 0 0 0 0 0 | |
| 65030 -2.2644 -3.6382 -0.3804 N 0 0 0 0 0 0 | |
| 65031 -1.1318 -2.9261 -0.2959 C 0 0 0 0 0 0 | |
| 65032 -1.0178 -1.5453 -0.2357 C 0 0 0 0 0 0 | |
| 65033 -2.2288 -0.8350 -0.2577 C 0 0 0 0 0 0 | |
| 65034 0.1236 -3.4656 -0.2502 N 0 0 0 0 0 0 | |
| 65035 1.0513 -2.4592 -0.1610 C 0 0 0 0 0 0 | |
| 65036 0.3874 -1.2406 -0.1626 C 0 0 0 0 0 0 | |
| 65037 0.9927 0.1358 -0.0861 C 0 0 0 0 0 0 | |
| 65038 3.1675 1.3931 -0.1327 C 0 0 0 0 0 0 | |
| 65039 -2.3354 0.5311 -0.1902 N 0 0 0 0 0 0 | |
| 65040 -4.5600 -3.5113 -0.4921 N 0 0 0 0 0 0 | |
| 65041 4.5567 1.3439 -0.3172 C 0 0 0 0 0 0 | |
| 65042 5.3502 2.4913 -0.2114 C 0 0 0 0 0 0 | |
| 65043 4.7641 3.7159 0.0898 C 0 0 0 0 0 0 | |
| 65044 3.3886 3.7873 0.2865 C 0 0 0 0 0 0 | |
| 65045 2.6008 2.6345 0.1792 C 0 0 0 0 0 0 | |
| 65046 2.4401 0.2246 -0.2299 N 0 0 0 0 0 0 | |
| 65047 0.3257 -4.4572 -0.2732 H 0 0 0 0 0 0 | |
| 65048 2.1049 -2.7044 -0.1047 H 0 0 0 0 0 0 | |
| 65049 0.7023 0.5601 0.8835 H 0 0 0 0 0 0 | |
| 65050 0.5349 0.7481 -0.8728 H 0 0 0 0 0 0 | |
| 65051 -1.5433 1.1485 -0.0956 H 0 0 0 0 0 0 | |
| 65052 -3.2599 0.9458 -0.2055 H 0 0 0 0 0 0 | |
| 65053 -4.5886 -4.5191 -0.5379 H 0 0 0 0 0 0 | |
| 65054 -5.4112 -2.9698 -0.5128 H 0 0 0 0 0 0 | |
| 65055 5.0425 0.3966 -0.5493 H 0 0 0 0 0 0 | |
| 65056 6.4259 2.4231 -0.3633 H 0 0 0 0 0 0 | |
| 65057 5.3770 4.6112 0.1737 H 0 0 0 0 0 0 | |
| 65058 2.9219 4.7413 0.5263 H 0 0 0 0 0 0 | |
| 65059 1.5303 2.7370 0.3439 H 0 0 0 0 0 0 | |
| 65060 2.9134 -0.6136 -0.5585 H 0 0 0 0 0 0 | |
| 65061 1 2 2 0 0 0 | |
| 65062 1 6 1 0 0 0 | |
| 65063 2 3 1 0 0 0 | |
| 65064 2 13 1 0 0 0 | |
| 65065 3 4 2 0 0 0 | |
| 65066 4 5 1 0 0 0 | |
| 65067 4 7 1 0 0 0 | |
| 65068 5 6 2 0 0 0 | |
| 65069 5 9 1 0 0 0 | |
| 65070 6 12 1 0 0 0 | |
| 65071 7 8 1 0 0 0 | |
| 65072 7 20 1 0 0 0 | |
| 65073 8 9 2 0 0 0 | |
| 65074 8 21 1 0 0 0 | |
| 65075 9 10 1 0 0 0 | |
| 65076 10 19 1 0 0 0 | |
| 65077 10 22 1 0 0 0 | |
| 65078 10 23 1 0 0 0 | |
| 65079 11 14 2 0 0 0 | |
| 65080 11 18 1 0 0 0 | |
| 65081 11 19 1 0 0 0 | |
| 65082 12 24 1 0 0 0 | |
| 65083 12 25 1 0 0 0 | |
| 65084 13 26 1 0 0 0 | |
| 65085 13 27 1 0 0 0 | |
| 65086 14 15 1 0 0 0 | |
| 65087 14 28 1 0 0 0 | |
| 65088 15 16 2 0 0 0 | |
| 65089 15 29 1 0 0 0 | |
| 65090 16 17 1 0 0 0 | |
| 65091 16 30 1 0 0 0 | |
| 65092 17 18 2 0 0 0 | |
| 65093 17 31 1 0 0 0 | |
| 65094 18 32 1 0 0 0 | |
| 65095 19 33 1 0 0 0 | |
| 65096 M END | |
| 65097 > <Name> | |
| 65098 34-8 | |
| 65099 | |
| 65100 > <Family> | |
| 65101 N.1 | |
| 65102 | |
| 65103 > <PC_uM> | |
| 65104 252.000000 | |
| 65105 | |
| 65106 > <TG_uM> | |
| 65107 3.900000 | |
| 65108 | |
| 65109 > <RL_uM> | |
| 65110 >252 | |
| 65111 | |
| 65112 > <set> | |
| 65113 0 | |
| 65114 | |
| 65115 $$$$ | |
| 65116 34-9 | |
| 65117 Cerius2 12180216033D 1 1.00000 | |
| 65118 Structure written by MMmdl. | |
| 65119 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 65120 -5.8158 -4.2268 0.6750 N 0 0 0 0 0 0 | |
| 65121 -5.7251 -5.5446 0.4393 C 0 0 0 0 0 0 | |
| 65122 -4.5957 -6.2304 0.2517 N 0 0 0 0 0 0 | |
| 65123 -3.5005 -5.4596 0.3107 C 0 0 0 0 0 0 | |
| 65124 -3.4539 -4.0918 0.5366 C 0 0 0 0 0 0 | |
| 65125 -4.6964 -3.4680 0.7355 C 0 0 0 0 0 0 | |
| 65126 -2.2212 -5.9176 0.1587 N 0 0 0 0 0 0 | |
| 65127 -1.3439 -4.8711 0.2808 C 0 0 0 0 0 0 | |
| 65128 -2.0675 -3.7067 0.4975 C 0 0 0 0 0 0 | |
| 65129 -1.5184 -2.3174 0.6787 C 0 0 0 0 0 0 | |
| 65130 0.5265 -0.9019 0.3245 C 0 0 0 0 0 0 | |
| 65131 -4.8700 -2.1329 0.9988 N 0 0 0 0 0 0 | |
| 65132 -6.8926 -6.2456 0.3909 N 0 0 0 0 0 0 | |
| 65133 1.8014 -0.7943 -0.2491 C 0 0 0 0 0 0 | |
| 65134 2.5511 0.3859 -0.1595 C 0 0 0 0 0 0 | |
| 65135 2.0339 1.4913 0.5197 C 0 0 0 0 0 0 | |
| 65136 0.7769 1.3917 1.1222 C 0 0 0 0 0 0 | |
| 65137 0.0344 0.2068 1.0215 C 0 0 0 0 0 0 | |
| 65138 -0.1562 -2.0947 0.2089 N 0 0 0 0 0 0 | |
| 65139 2.7958 2.7656 0.6498 C 0 0 0 0 0 0 | |
| 65140 2.6286 3.4937 1.6250 O 0 0 0 0 0 0 | |
| 65141 3.6492 3.0768 -0.3842 N 0 0 0 0 0 0 | |
| 65142 4.4320 4.3186 -0.4148 C 0 0 0 0 0 0 | |
| 65143 5.7291 4.1610 -1.2036 C 0 0 0 0 0 0 | |
| 65144 6.8596 3.6953 -0.3281 C 0 0 0 0 0 0 | |
| 65145 6.8855 3.6368 0.8919 O 0 0 0 0 0 0 | |
| 65146 7.9397 3.3483 -1.0644 O 0 0 0 0 0 0 | |
| 65147 3.5945 5.4382 -1.0419 C 0 0 0 0 0 0 | |
| 65148 2.7199 5.3108 -1.8901 O 0 0 0 0 0 0 | |
| 65149 3.9505 6.6628 -0.5893 O 0 0 0 0 0 0 | |
| 65150 -1.9713 -6.8839 -0.0099 H 0 0 0 0 0 0 | |
| 65151 -0.2781 -5.0481 0.1995 H 0 0 0 0 0 0 | |
| 65152 -1.5766 -2.0851 1.7497 H 0 0 0 0 0 0 | |
| 65153 -2.1731 -1.6187 0.1452 H 0 0 0 0 0 0 | |
| 65154 -4.1076 -1.4817 1.1101 H 0 0 0 0 0 0 | |
| 65155 -5.8121 -1.7855 1.1355 H 0 0 0 0 0 0 | |
| 65156 -6.8707 -7.2391 0.2150 H 0 0 0 0 0 0 | |
| 65157 -7.7693 -5.7652 0.5274 H 0 0 0 0 0 0 | |
| 65158 2.2327 -1.6426 -0.7802 H 0 0 0 0 0 0 | |
| 65159 3.5418 0.4097 -0.6070 H 0 0 0 0 0 0 | |
| 65160 0.3577 2.2351 1.6681 H 0 0 0 0 0 0 | |
| 65161 -0.9404 0.1795 1.5035 H 0 0 0 0 0 0 | |
| 65162 0.2306 -2.8168 -0.3949 H 0 0 0 0 0 0 | |
| 65163 3.6082 2.5261 -1.2371 H 0 0 0 0 0 0 | |
| 65164 4.6170 4.6145 0.6248 H 0 0 0 0 0 0 | |
| 65165 6.0432 5.1194 -1.6342 H 0 0 0 0 0 0 | |
| 65166 5.5990 3.4436 -2.0224 H 0 0 0 0 0 0 | |
| 65167 8.6328 3.0708 -0.4170 H 0 0 0 0 0 0 | |
| 65168 3.3649 7.3062 -1.0570 H 0 0 0 0 0 0 | |
| 65169 1 2 2 0 0 0 | |
| 65170 1 6 1 0 0 0 | |
| 65171 2 3 1 0 0 0 | |
| 65172 2 13 1 0 0 0 | |
| 65173 3 4 2 0 0 0 | |
| 65174 4 5 1 0 0 0 | |
| 65175 4 7 1 0 0 0 | |
| 65176 5 6 2 0 0 0 | |
| 65177 5 9 1 0 0 0 | |
| 65178 6 12 1 0 0 0 | |
| 65179 7 8 1 0 0 0 | |
| 65180 7 31 1 0 0 0 | |
| 65181 8 9 2 0 0 0 | |
| 65182 8 32 1 0 0 0 | |
| 65183 9 10 1 0 0 0 | |
| 65184 10 19 1 0 0 0 | |
| 65185 10 33 1 0 0 0 | |
| 65186 10 34 1 0 0 0 | |
| 65187 11 14 2 0 0 0 | |
| 65188 11 18 1 0 0 0 | |
| 65189 11 19 1 0 0 0 | |
| 65190 12 35 1 0 0 0 | |
| 65191 12 36 1 0 0 0 | |
| 65192 13 37 1 0 0 0 | |
| 65193 13 38 1 0 0 0 | |
| 65194 14 15 1 0 0 0 | |
| 65195 14 39 1 0 0 0 | |
| 65196 15 16 2 0 0 0 | |
| 65197 15 40 1 0 0 0 | |
| 65198 16 17 1 0 0 0 | |
| 65199 16 20 1 0 0 0 | |
| 65200 17 18 2 0 0 0 | |
| 65201 17 41 1 0 0 0 | |
| 65202 18 42 1 0 0 0 | |
| 65203 19 43 1 0 0 0 | |
| 65204 20 21 2 0 0 0 | |
| 65205 20 22 1 0 0 0 | |
| 65206 22 23 1 0 0 0 | |
| 65207 22 44 1 0 0 0 | |
| 65208 23 24 1 0 0 0 | |
| 65209 23 28 1 0 0 0 | |
| 65210 23 45 1 0 0 0 | |
| 65211 24 25 1 0 0 0 | |
| 65212 24 46 1 0 0 0 | |
| 65213 24 47 1 0 0 0 | |
| 65214 25 26 2 0 0 0 | |
| 65215 25 27 1 0 0 0 | |
| 65216 27 48 1 0 0 0 | |
| 65217 28 29 2 0 0 0 | |
| 65218 28 30 1 0 0 0 | |
| 65219 30 49 1 0 0 0 | |
| 65220 M END | |
| 65221 > <Name> | |
| 65222 34-9 | |
| 65223 | |
| 65224 > <Family> | |
| 65225 N.1 | |
| 65226 | |
| 65227 > <PC_uM> | |
| 65228 0.038000 | |
| 65229 | |
| 65230 > <TG_uM> | |
| 65231 0.210000 | |
| 65232 | |
| 65233 > <RL_uM> | |
| 65234 0.044000 | |
| 65235 | |
| 65236 > <set> | |
| 65237 0 | |
| 65238 | |
| 65239 $$$$ | |
| 65240 35-2 | |
| 65241 Cerius2 12180216033D 1 1.00000 | |
| 65242 Structure written by MMmdl. | |
| 65243 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 65244 -3.3426 -1.0070 -0.0871 N 0 0 0 0 0 0 | |
| 65245 -3.8516 -2.2204 -0.3545 C 0 0 0 0 0 0 | |
| 65246 -3.1948 -3.2446 -0.9071 N 0 0 0 0 0 0 | |
| 65247 -1.9218 -2.9474 -1.2057 C 0 0 0 0 0 0 | |
| 65248 -1.2803 -1.7376 -0.9932 C 0 0 0 0 0 0 | |
| 65249 -2.0509 -0.7375 -0.3843 C 0 0 0 0 0 0 | |
| 65250 -1.0306 -3.8111 -1.7814 N 0 0 0 0 0 0 | |
| 65251 0.1710 -3.1739 -1.9648 C 0 0 0 0 0 0 | |
| 65252 0.0574 -1.8734 -1.4966 C 0 0 0 0 0 0 | |
| 65253 1.1263 -0.8141 -1.5486 C 0 0 0 0 0 0 | |
| 65254 2.1574 1.0766 -0.3219 C 0 0 0 0 0 0 | |
| 65255 -1.5631 0.5028 -0.0538 N 0 0 0 0 0 0 | |
| 65256 -5.1587 -2.4262 -0.0277 N 0 0 0 0 0 0 | |
| 65257 3.0799 1.3773 -1.3420 C 0 0 0 0 0 0 | |
| 65258 3.7557 2.6025 -1.3941 C 0 0 0 0 0 0 | |
| 65259 3.5123 3.5553 -0.4115 C 0 0 0 0 0 0 | |
| 65260 2.5988 3.2886 0.6133 C 0 0 0 0 0 0 | |
| 65261 1.9194 2.0652 0.6665 C 0 0 0 0 0 0 | |
| 65262 1.4999 -0.1684 -0.2758 N 0 0 0 0 0 0 | |
| 65263 0.9821 1.7517 1.6228 O 0 0 0 0 0 0 | |
| 65264 0.6915 2.7355 2.6115 C 0 0 0 0 0 0 | |
| 65265 4.6214 2.7362 -2.4452 O 0 0 0 0 0 0 | |
| 65266 5.3306 3.9709 -2.5409 C 0 0 0 0 0 0 | |
| 65267 1.9637 -1.0547 0.7970 C 0 0 0 0 0 0 | |
| 65268 -1.2398 -4.7673 -2.0396 H 0 0 0 0 0 0 | |
| 65269 0.9995 -3.6992 -2.4252 H 0 0 0 0 0 0 | |
| 65270 0.7656 -0.0484 -2.2498 H 0 0 0 0 0 0 | |
| 65271 2.0254 -1.2552 -1.9999 H 0 0 0 0 0 0 | |
| 65272 -0.5558 0.6570 -0.0479 H 0 0 0 0 0 0 | |
| 65273 -2.1514 1.1401 0.4667 H 0 0 0 0 0 0 | |
| 65274 -5.5836 -3.3232 -0.2095 H 0 0 0 0 0 0 | |
| 65275 -5.6907 -1.6788 0.3925 H 0 0 0 0 0 0 | |
| 65276 3.3066 0.6420 -2.1113 H 0 0 0 0 0 0 | |
| 65277 4.0116 4.5205 -0.4070 H 0 0 0 0 0 0 | |
| 65278 2.4384 4.0677 1.3538 H 0 0 0 0 0 0 | |
| 65279 -0.0727 2.3219 3.2766 H 0 0 0 0 0 0 | |
| 65280 0.2806 3.6425 2.1564 H 0 0 0 0 0 0 | |
| 65281 1.5758 2.9573 3.2178 H 0 0 0 0 0 0 | |
| 65282 5.9694 3.9194 -3.4278 H 0 0 0 0 0 0 | |
| 65283 5.9782 4.1206 -1.6708 H 0 0 0 0 0 0 | |
| 65284 4.6415 4.8113 -2.6740 H 0 0 0 0 0 0 | |
| 65285 2.0463 -0.5414 1.7604 H 0 0 0 0 0 0 | |
| 65286 2.9454 -1.4729 0.5473 H 0 0 0 0 0 0 | |
| 65287 1.2679 -1.8864 0.9458 H 0 0 0 0 0 0 | |
| 65288 1 2 2 0 0 0 | |
| 65289 1 6 1 0 0 0 | |
| 65290 2 3 1 0 0 0 | |
| 65291 2 13 1 0 0 0 | |
| 65292 3 4 2 0 0 0 | |
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| 65318 16 34 1 0 0 0 | |
| 65319 17 18 2 0 0 0 | |
| 65320 17 35 1 0 0 0 | |
| 65321 18 20 1 0 0 0 | |
| 65322 19 24 1 0 0 0 | |
| 65323 20 21 1 0 0 0 | |
| 65324 21 36 1 0 0 0 | |
| 65325 21 37 1 0 0 0 | |
| 65326 21 38 1 0 0 0 | |
| 65327 22 23 1 0 0 0 | |
| 65328 23 39 1 0 0 0 | |
| 65329 23 40 1 0 0 0 | |
| 65330 23 41 1 0 0 0 | |
| 65331 24 42 1 0 0 0 | |
| 65332 24 43 1 0 0 0 | |
| 65333 24 44 1 0 0 0 | |
| 65334 M END | |
| 65335 > <Name> | |
| 65336 35-2 | |
| 65337 | |
| 65338 > <Family> | |
| 65339 N.1 | |
| 65340 | |
| 65341 > <PC_uM> | |
| 65342 >12 | |
| 65343 | |
| 65344 > <TG_uM> | |
| 65345 3.400000 | |
| 65346 | |
| 65347 > <RL_uM> | |
| 65348 >12 | |
| 65349 | |
| 65350 > <set> | |
| 65351 0 | |
| 65352 | |
| 65353 $$$$ | |
| 65354 35-3 | |
| 65355 Cerius2 12180216033D 1 1.00000 | |
| 65356 Structure written by MMmdl. | |
| 65357 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 65358 -2.8975 -1.0008 -0.4382 N 0 0 0 0 0 0 | |
| 65359 -3.3938 -2.2463 -0.5091 C 0 0 0 0 0 0 | |
| 65360 -2.6895 -3.3628 -0.7161 N 0 0 0 0 0 0 | |
| 65361 -1.3776 -3.1314 -0.8675 C 0 0 0 0 0 0 | |
| 65362 -0.7415 -1.9010 -0.8241 C 0 0 0 0 0 0 | |
| 65363 -1.5687 -0.7946 -0.5832 C 0 0 0 0 0 0 | |
| 65364 -0.4341 -4.0959 -1.0951 N 0 0 0 0 0 0 | |
| 65365 0.8006 -3.5093 -1.2150 C 0 0 0 0 0 0 | |
| 65366 0.6552 -2.1393 -1.0578 C 0 0 0 0 0 0 | |
| 65367 1.7521 -1.1103 -1.1476 C 0 0 0 0 0 0 | |
| 65368 2.5718 1.0034 -0.0835 C 0 0 0 0 0 0 | |
| 65369 -1.1080 0.4937 -0.4732 N 0 0 0 0 0 0 | |
| 65370 -4.7408 -2.3828 -0.3526 N 0 0 0 0 0 0 | |
| 65371 3.2149 1.4303 -1.2568 C 0 0 0 0 0 0 | |
| 65372 3.7789 2.7087 -1.3731 C 0 0 0 0 0 0 | |
| 65373 3.7120 3.6045 -0.3103 C 0 0 0 0 0 0 | |
| 65374 3.0788 3.2144 0.8685 C 0 0 0 0 0 0 | |
| 65375 2.5191 1.9313 0.9730 C 0 0 0 0 0 0 | |
| 65376 2.0047 -0.2624 0.0344 N 0 0 0 0 0 0 | |
| 65377 2.9465 4.2667 2.2361 Cl 0 0 0 0 0 0 | |
| 65378 4.4251 5.1649 -0.5136 Cl 0 0 0 0 0 0 | |
| 65379 1.9075 -0.8812 1.3592 C 0 0 0 0 0 0 | |
| 65380 -0.6296 -5.0863 -1.1713 H 0 0 0 0 0 0 | |
| 65381 1.6751 -4.1189 -1.4100 H 0 0 0 0 0 0 | |
| 65382 1.4814 -0.4794 -2.0052 H 0 0 0 0 0 0 | |
| 65383 2.6918 -1.6127 -1.4123 H 0 0 0 0 0 0 | |
| 65384 -0.1124 0.6812 -0.4210 H 0 0 0 0 0 0 | |
| 65385 -1.7572 1.2344 -0.2410 H 0 0 0 0 0 0 | |
| 65386 -5.1581 -3.3005 -0.3971 H 0 0 0 0 0 0 | |
| 65387 -5.3094 -1.5646 -0.1933 H 0 0 0 0 0 0 | |
| 65388 3.3190 0.7687 -2.1149 H 0 0 0 0 0 0 | |
| 65389 4.2717 2.9877 -2.3021 H 0 0 0 0 0 0 | |
| 65390 2.0157 1.6710 1.9018 H 0 0 0 0 0 0 | |
| 65391 1.0394 -0.4905 1.9004 H 0 0 0 0 0 0 | |
| 65392 2.8122 -0.6966 1.9501 H 0 0 0 0 0 0 | |
| 65393 1.8019 -1.9691 1.3011 H 0 0 0 0 0 0 | |
| 65394 1 2 2 0 0 0 | |
| 65395 1 6 1 0 0 0 | |
| 65396 2 3 1 0 0 0 | |
| 65397 2 13 1 0 0 0 | |
| 65398 3 4 2 0 0 0 | |
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| 65431 22 36 1 0 0 0 | |
| 65432 M END | |
| 65433 > <Name> | |
| 65434 35-3 | |
| 65435 | |
| 65436 > <Family> | |
| 65437 N.1 | |
| 65438 | |
| 65439 > <PC_uM> | |
| 65440 28.300000 | |
| 65441 | |
| 65442 > <TG_uM> | |
| 65443 1.000000 | |
| 65444 | |
| 65445 > <RL_uM> | |
| 65446 3.000000 | |
| 65447 | |
| 65448 > <set> | |
| 65449 2 | |
| 65450 | |
| 65451 $$$$ | |
| 65452 35-4 | |
| 65453 Cerius2 12180216033D 1 1.00000 | |
| 65454 Structure written by MMmdl. | |
| 65455 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 65456 -4.3833 -1.3747 0.5904 N 0 0 0 0 0 0 | |
| 65457 -4.4115 -2.5894 0.0210 C 0 0 0 0 0 0 | |
| 65458 -3.3561 -3.2606 -0.4448 N 0 0 0 0 0 0 | |
| 65459 -2.2025 -2.5962 -0.2854 C 0 0 0 0 0 0 | |
| 65460 -2.0332 -1.3461 0.2915 C 0 0 0 0 0 0 | |
| 65461 -3.2081 -0.7196 0.7371 C 0 0 0 0 0 0 | |
| 65462 -0.9789 -3.0584 -0.6844 N 0 0 0 0 0 0 | |
| 65463 -0.0186 -2.1304 -0.3775 C 0 0 0 0 0 0 | |
| 65464 -0.6252 -1.0532 0.2528 C 0 0 0 0 0 0 | |
| 65465 0.0472 0.1928 0.7691 C 0 0 0 0 0 0 | |
| 65466 2.2284 1.3341 0.7250 C 0 0 0 0 0 0 | |
| 65467 -3.2625 0.5259 1.3096 N 0 0 0 0 0 0 | |
| 65468 -5.6299 -3.1886 -0.0944 N 0 0 0 0 0 0 | |
| 65469 1.8333 2.5191 1.3703 C 0 0 0 0 0 0 | |
| 65470 2.5454 3.7040 1.1992 C 0 0 0 0 0 0 | |
| 65471 3.6709 3.7263 0.3808 C 0 0 0 0 0 0 | |
| 65472 4.0998 2.5668 -0.2797 C 0 0 0 0 0 0 | |
| 65473 3.3807 1.3544 -0.1149 C 0 0 0 0 0 0 | |
| 65474 1.5133 0.1403 0.9336 N 0 0 0 0 0 0 | |
| 65475 5.2363 2.6026 -1.1052 C 0 0 0 0 0 0 | |
| 65476 5.6723 1.4608 -1.7765 C 0 0 0 0 0 0 | |
| 65477 4.9757 0.2680 -1.6336 C 0 0 0 0 0 0 | |
| 65478 3.8445 0.2172 -0.8156 C 0 0 0 0 0 0 | |
| 65479 2.0227 -0.6595 2.0509 C 0 0 0 0 0 0 | |
| 65480 -0.8199 -3.9471 -1.1422 H 0 0 0 0 0 0 | |
| 65481 1.0191 -2.3171 -0.6264 H 0 0 0 0 0 0 | |
| 65482 -0.3967 0.4610 1.7359 H 0 0 0 0 0 0 | |
| 65483 -0.2148 0.9919 0.0612 H 0 0 0 0 0 0 | |
| 65484 -2.4591 1.1255 1.4207 H 0 0 0 0 0 0 | |
| 65485 -4.1667 0.8917 1.5845 H 0 0 0 0 0 0 | |
| 65486 -5.6996 -4.1011 -0.5196 H 0 0 0 0 0 0 | |
| 65487 -6.4534 -2.7120 0.2416 H 0 0 0 0 0 0 | |
| 65488 0.9691 2.5262 2.0321 H 0 0 0 0 0 0 | |
| 65489 2.2252 4.6102 1.7101 H 0 0 0 0 0 0 | |
| 65490 4.2142 4.6638 0.2628 H 0 0 0 0 0 0 | |
| 65491 5.7950 3.5296 -1.2349 H 0 0 0 0 0 0 | |
| 65492 6.5541 1.5062 -2.4129 H 0 0 0 0 0 0 | |
| 65493 5.3077 -0.6258 -2.1586 H 0 0 0 0 0 0 | |
| 65494 3.3129 -0.7300 -0.7284 H 0 0 0 0 0 0 | |
| 65495 3.0989 -0.8411 1.9550 H 0 0 0 0 0 0 | |
| 65496 1.5335 -1.6379 2.0872 H 0 0 0 0 0 0 | |
| 65497 1.8380 -0.1557 3.0066 H 0 0 0 0 0 0 | |
| 65498 1 2 2 0 0 0 | |
| 65499 1 6 1 0 0 0 | |
| 65500 2 3 1 0 0 0 | |
| 65501 2 13 1 0 0 0 | |
| 65502 3 4 2 0 0 0 | |
| 65503 4 5 1 0 0 0 | |
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| 65539 23 39 1 0 0 0 | |
| 65540 24 40 1 0 0 0 | |
| 65541 24 41 1 0 0 0 | |
| 65542 24 42 1 0 0 0 | |
| 65543 M END | |
| 65544 > <Name> | |
| 65545 35-4 | |
| 65546 | |
| 65547 > <Family> | |
| 65548 N.1 | |
| 65549 | |
| 65550 > <PC_uM> | |
| 65551 209.000000 | |
| 65552 | |
| 65553 > <TG_uM> | |
| 65554 0.870000 | |
| 65555 | |
| 65556 > <RL_uM> | |
| 65557 8.200000 | |
| 65558 | |
| 65559 > <set> | |
| 65560 0 | |
| 65561 | |
| 65562 $$$$ | |
| 65563 35-5 | |
| 65564 Cerius2 12180216033D 1 1.00000 | |
| 65565 Structure written by MMmdl. | |
| 65566 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 65567 -3.6968 -2.8283 -0.3157 N 0 0 0 0 0 0 | |
| 65568 -3.6437 -4.1677 -0.2848 C 0 0 0 0 0 0 | |
| 65569 -2.5344 -4.9054 -0.3256 N 0 0 0 0 0 0 | |
| 65570 -1.4166 -4.1681 -0.3865 C 0 0 0 0 0 0 | |
| 65571 -1.3256 -2.7821 -0.4046 C 0 0 0 0 0 0 | |
| 65572 -2.5560 -2.1011 -0.3854 C 0 0 0 0 0 0 | |
| 65573 -0.1555 -4.6887 -0.4524 N 0 0 0 0 0 0 | |
| 65574 0.7559 -3.6686 -0.5119 C 0 0 0 0 0 0 | |
| 65575 0.0801 -2.4571 -0.4437 C 0 0 0 0 0 0 | |
| 65576 0.7066 -1.0941 -0.4572 C 0 0 0 0 0 0 | |
| 65577 2.6596 0.6772 0.3335 C 0 0 0 0 0 0 | |
| 65578 -2.7101 -0.7395 -0.4499 N 0 0 0 0 0 0 | |
| 65579 -4.8308 -4.8339 -0.2100 N 0 0 0 0 0 0 | |
| 65580 3.8217 0.8772 -0.4116 C 0 0 0 0 0 0 | |
| 65581 4.2690 2.1721 -0.6892 C 0 0 0 0 0 0 | |
| 65582 3.5596 3.2802 -0.2175 C 0 0 0 0 0 0 | |
| 65583 2.3874 3.0827 0.5414 C 0 0 0 0 0 0 | |
| 65584 1.9466 1.7813 0.8130 C 0 0 0 0 0 0 | |
| 65585 2.1229 -0.9824 0.7022 S 0 0 0 0 0 0 | |
| 65586 1.7499 4.2235 0.9687 O 0 0 0 0 0 0 | |
| 65587 0.5829 4.0607 1.7716 C 0 0 0 0 0 0 | |
| 65588 3.9214 4.5868 -0.4372 O 0 0 0 0 0 0 | |
| 65589 5.1095 4.8184 -1.1907 C 0 0 0 0 0 0 | |
| 65590 0.0608 -5.6775 -0.4666 H 0 0 0 0 0 0 | |
| 65591 1.8140 -3.8937 -0.5788 H 0 0 0 0 0 0 | |
| 65592 -0.0119 -0.3314 -0.1560 H 0 0 0 0 0 0 | |
| 65593 1.0491 -0.8648 -1.4719 H 0 0 0 0 0 0 | |
| 65594 -1.9484 -0.0965 -0.6012 H 0 0 0 0 0 0 | |
| 65595 -3.6513 -0.3635 -0.4641 H 0 0 0 0 0 0 | |
| 65596 -4.8361 -5.8430 -0.1940 H 0 0 0 0 0 0 | |
| 65597 -5.6945 -4.3130 -0.1808 H 0 0 0 0 0 0 | |
| 65598 4.3937 0.0298 -0.7866 H 0 0 0 0 0 0 | |
| 65599 5.1781 2.2752 -1.2752 H 0 0 0 0 0 0 | |
| 65600 1.0520 1.6027 1.4024 H 0 0 0 0 0 0 | |
| 65601 0.2166 5.0584 2.0306 H 0 0 0 0 0 0 | |
| 65602 0.8175 3.5392 2.7048 H 0 0 0 0 0 0 | |
| 65603 -0.2095 3.5489 1.2153 H 0 0 0 0 0 0 | |
| 65604 5.2467 5.9010 -1.2696 H 0 0 0 0 0 0 | |
| 65605 5.0165 4.4190 -2.2057 H 0 0 0 0 0 0 | |
| 65606 5.9866 4.4082 -0.6785 H 0 0 0 0 0 0 | |
| 65607 1 2 2 0 0 0 | |
| 65608 1 6 1 0 0 0 | |
| 65609 2 3 1 0 0 0 | |
| 65610 2 13 1 0 0 0 | |
| 65611 3 4 2 0 0 0 | |
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| 65630 13 30 1 0 0 0 | |
| 65631 13 31 1 0 0 0 | |
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| 65634 15 16 2 0 0 0 | |
| 65635 15 33 1 0 0 0 | |
| 65636 16 17 1 0 0 0 | |
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| 65638 17 18 2 0 0 0 | |
| 65639 17 20 1 0 0 0 | |
| 65640 18 34 1 0 0 0 | |
| 65641 20 21 1 0 0 0 | |
| 65642 21 35 1 0 0 0 | |
| 65643 21 36 1 0 0 0 | |
| 65644 21 37 1 0 0 0 | |
| 65645 22 23 1 0 0 0 | |
| 65646 23 38 1 0 0 0 | |
| 65647 23 39 1 0 0 0 | |
| 65648 23 40 1 0 0 0 | |
| 65649 M END | |
| 65650 > <Name> | |
| 65651 35-5 | |
| 65652 | |
| 65653 > <Family> | |
| 65654 N.1 | |
| 65655 | |
| 65656 > <PC_uM> | |
| 65657 11.100000 | |
| 65658 | |
| 65659 > <TG_uM> | |
| 65660 2.600000 | |
| 65661 | |
| 65662 > <RL_uM> | |
| 65663 16.700000 | |
| 65664 | |
| 65665 > <set> | |
| 65666 2 | |
| 65667 | |
| 65668 $$$$ | |
| 65669 35-6 | |
| 65670 Cerius2 12180216033D 1 1.00000 | |
| 65671 Structure written by MMmdl. | |
| 65672 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 65673 -3.2818 -2.0385 -0.6099 N 0 0 0 0 0 0 | |
| 65674 -3.3309 -3.3793 -0.6031 C 0 0 0 0 0 0 | |
| 65675 -2.2849 -4.2006 -0.4903 N 0 0 0 0 0 0 | |
| 65676 -1.1191 -3.5490 -0.3746 C 0 0 0 0 0 0 | |
| 65677 -0.9283 -2.1757 -0.3630 C 0 0 0 0 0 0 | |
| 65678 -2.0934 -1.4016 -0.4938 C 0 0 0 0 0 0 | |
| 65679 0.0995 -4.1540 -0.2491 N 0 0 0 0 0 0 | |
| 65680 1.0781 -3.1971 -0.1562 C 0 0 0 0 0 0 | |
| 65681 0.4880 -1.9421 -0.2126 C 0 0 0 0 0 0 | |
| 65682 1.1369 -0.5877 -0.1487 C 0 0 0 0 0 0 | |
| 65683 3.3197 1.1042 0.0109 C 0 0 0 0 0 0 | |
| 65684 -2.1214 -0.0301 -0.5172 N 0 0 0 0 0 0 | |
| 65685 -4.5613 -3.9525 -0.7237 N 0 0 0 0 0 0 | |
| 65686 4.2824 1.4763 -0.9322 C 0 0 0 0 0 0 | |
| 65687 4.6233 2.8211 -1.1030 C 0 0 0 0 0 0 | |
| 65688 4.0101 3.8047 -0.3244 C 0 0 0 0 0 0 | |
| 65689 3.0558 3.4368 0.6305 C 0 0 0 0 0 0 | |
| 65690 2.7156 2.0893 0.7989 C 0 0 0 0 0 0 | |
| 65691 2.9289 -0.6247 0.2129 S 0 0 0 0 0 0 | |
| 65692 2.2640 4.5993 1.6379 Cl 0 0 0 0 0 0 | |
| 65693 4.4757 5.4490 -0.5840 Cl 0 0 0 0 0 0 | |
| 65694 0.2470 -5.1552 -0.2317 H 0 0 0 0 0 0 | |
| 65695 2.1124 -3.5039 -0.0548 H 0 0 0 0 0 0 | |
| 65696 0.6454 -0.0008 0.6340 H 0 0 0 0 0 0 | |
| 65697 0.9878 -0.0805 -1.1085 H 0 0 0 0 0 0 | |
| 65698 -1.2940 0.5440 -0.4595 H 0 0 0 0 0 0 | |
| 65699 -3.0156 0.4347 -0.6218 H 0 0 0 0 0 0 | |
| 65700 -4.6460 -4.9581 -0.7240 H 0 0 0 0 0 0 | |
| 65701 -5.3779 -3.3662 -0.8117 H 0 0 0 0 0 0 | |
| 65702 4.7763 0.7261 -1.5481 H 0 0 0 0 0 0 | |
| 65703 5.3710 3.0899 -1.8462 H 0 0 0 0 0 0 | |
| 65704 1.9849 1.8143 1.5561 H 0 0 0 0 0 0 | |
| 65705 1 2 2 0 0 0 | |
| 65706 1 6 1 0 0 0 | |
| 65707 2 3 1 0 0 0 | |
| 65708 2 13 1 0 0 0 | |
| 65709 3 4 2 0 0 0 | |
| 65710 4 5 1 0 0 0 | |
| 65711 4 7 1 0 0 0 | |
| 65712 5 6 2 0 0 0 | |
| 65713 5 9 1 0 0 0 | |
| 65714 6 12 1 0 0 0 | |
| 65715 7 8 1 0 0 0 | |
| 65716 7 22 1 0 0 0 | |
| 65717 8 9 2 0 0 0 | |
| 65718 8 23 1 0 0 0 | |
| 65719 9 10 1 0 0 0 | |
| 65720 10 19 1 0 0 0 | |
| 65721 10 24 1 0 0 0 | |
| 65722 10 25 1 0 0 0 | |
| 65723 11 14 2 0 0 0 | |
| 65724 11 18 1 0 0 0 | |
| 65725 11 19 1 0 0 0 | |
| 65726 12 26 1 0 0 0 | |
| 65727 12 27 1 0 0 0 | |
| 65728 13 28 1 0 0 0 | |
| 65729 13 29 1 0 0 0 | |
| 65730 14 15 1 0 0 0 | |
| 65731 14 30 1 0 0 0 | |
| 65732 15 16 2 0 0 0 | |
| 65733 15 31 1 0 0 0 | |
| 65734 16 17 1 0 0 0 | |
| 65735 16 21 1 0 0 0 | |
| 65736 17 18 2 0 0 0 | |
| 65737 17 20 1 0 0 0 | |
| 65738 18 32 1 0 0 0 | |
| 65739 M END | |
| 65740 > <Name> | |
| 65741 35-6 | |
| 65742 | |
| 65743 > <Family> | |
| 65744 N.1 | |
| 65745 | |
| 65746 > <PC_uM> | |
| 65747 58.500000 | |
| 65748 | |
| 65749 > <TG_uM> | |
| 65750 11.600000 | |
| 65751 | |
| 65752 > <RL_uM> | |
| 65753 5.300000 | |
| 65754 | |
| 65755 > <set> | |
| 65756 1 | |
| 65757 | |
| 65758 $$$$ | |
| 65759 35-7 | |
| 65760 Cerius2 12180216033D 1 1.00000 | |
| 65761 Structure written by MMmdl. | |
| 65762 38 41 0 0 0 0 0 0 0 0999 V2000 | |
| 65763 -3.7721 -1.7678 1.3316 N 0 0 0 0 0 0 | |
| 65764 -3.8975 -3.0767 1.0640 C 0 0 0 0 0 0 | |
| 65765 -2.9840 -3.8459 0.4671 N 0 0 0 0 0 0 | |
| 65766 -1.8741 -3.1732 0.1306 C 0 0 0 0 0 0 | |
| 65767 -1.6190 -1.8265 0.3436 C 0 0 0 0 0 0 | |
| 65768 -2.6394 -1.1106 0.9901 C 0 0 0 0 0 0 | |
| 65769 -0.7901 -3.7258 -0.4945 N 0 0 0 0 0 0 | |
| 65770 0.1600 -2.7594 -0.7019 C 0 0 0 0 0 0 | |
| 65771 -0.3139 -1.5576 -0.1977 C 0 0 0 0 0 0 | |
| 65772 0.4064 -0.2484 -0.2457 C 0 0 0 0 0 0 | |
| 65773 1.9270 1.6951 0.9538 C 0 0 0 0 0 0 | |
| 65774 -2.5727 0.2222 1.3102 N 0 0 0 0 0 0 | |
| 65775 -5.0643 -3.6737 1.4375 N 0 0 0 0 0 0 | |
| 65776 1.1869 2.8270 1.3269 C 0 0 0 0 0 0 | |
| 65777 1.6606 4.1037 1.0449 C 0 0 0 0 0 0 | |
| 65778 2.8805 4.2617 0.3929 C 0 0 0 0 0 0 | |
| 65779 3.6485 3.1490 0.0179 C 0 0 0 0 0 0 | |
| 65780 3.1829 1.8379 0.2976 C 0 0 0 0 0 0 | |
| 65781 1.2039 0.0999 1.3611 S 0 0 0 0 0 0 | |
| 65782 4.8792 3.3362 -0.6332 C 0 0 0 0 0 0 | |
| 65783 5.6650 2.2494 -1.0121 C 0 0 0 0 0 0 | |
| 65784 5.2305 0.9589 -0.7438 C 0 0 0 0 0 0 | |
| 65785 4.0084 0.7556 -0.0979 C 0 0 0 0 0 0 | |
| 65786 -0.7153 -4.6983 -0.7649 H 0 0 0 0 0 0 | |
| 65787 1.0917 -3.0101 -1.1956 H 0 0 0 0 0 0 | |
| 65788 -0.2880 0.5583 -0.5014 H 0 0 0 0 0 0 | |
| 65789 1.1742 -0.2759 -1.0269 H 0 0 0 0 0 0 | |
| 65790 -1.7327 0.7676 1.1827 H 0 0 0 0 0 0 | |
| 65791 -3.3484 0.6451 1.8052 H 0 0 0 0 0 0 | |
| 65792 -5.2033 -4.6565 1.2556 H 0 0 0 0 0 0 | |
| 65793 -5.7814 -3.1263 1.8897 H 0 0 0 0 0 0 | |
| 65794 0.2310 2.7252 1.8385 H 0 0 0 0 0 0 | |
| 65795 1.0789 4.9774 1.3331 H 0 0 0 0 0 0 | |
| 65796 3.2312 5.2720 0.1809 H 0 0 0 0 0 0 | |
| 65797 5.2407 4.3413 -0.8516 H 0 0 0 0 0 0 | |
| 65798 6.6162 2.4132 -1.5150 H 0 0 0 0 0 0 | |
| 65799 5.8402 0.1053 -1.0348 H 0 0 0 0 0 0 | |
| 65800 3.7091 -0.2733 0.0964 H 0 0 0 0 0 0 | |
| 65801 1 2 2 0 0 0 | |
| 65802 1 6 1 0 0 0 | |
| 65803 2 3 1 0 0 0 | |
| 65804 2 13 1 0 0 0 | |
| 65805 3 4 2 0 0 0 | |
| 65806 4 5 1 0 0 0 | |
| 65807 4 7 1 0 0 0 | |
| 65808 5 6 2 0 0 0 | |
| 65809 5 9 1 0 0 0 | |
| 65810 6 12 1 0 0 0 | |
| 65811 7 8 1 0 0 0 | |
| 65812 7 24 1 0 0 0 | |
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| 65814 8 25 1 0 0 0 | |
| 65815 9 10 1 0 0 0 | |
| 65816 10 19 1 0 0 0 | |
| 65817 10 26 1 0 0 0 | |
| 65818 10 27 1 0 0 0 | |
| 65819 11 14 2 0 0 0 | |
| 65820 11 18 1 0 0 0 | |
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| 65822 12 28 1 0 0 0 | |
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| 65824 13 30 1 0 0 0 | |
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| 65826 14 15 1 0 0 0 | |
| 65827 14 32 1 0 0 0 | |
| 65828 15 16 2 0 0 0 | |
| 65829 15 33 1 0 0 0 | |
| 65830 16 17 1 0 0 0 | |
| 65831 16 34 1 0 0 0 | |
| 65832 17 18 2 0 0 0 | |
| 65833 17 20 1 0 0 0 | |
| 65834 18 23 1 0 0 0 | |
| 65835 20 21 2 0 0 0 | |
| 65836 20 35 1 0 0 0 | |
| 65837 21 22 1 0 0 0 | |
| 65838 21 36 1 0 0 0 | |
| 65839 22 23 2 0 0 0 | |
| 65840 22 37 1 0 0 0 | |
| 65841 23 38 1 0 0 0 | |
| 65842 M END | |
| 65843 > <Name> | |
| 65844 35-7 | |
| 65845 | |
| 65846 > <Family> | |
| 65847 N.1 | |
| 65848 | |
| 65849 > <PC_uM> | |
| 65850 10.600000 | |
| 65851 | |
| 65852 > <TG_uM> | |
| 65853 0.810000 | |
| 65854 | |
| 65855 > <RL_uM> | |
| 65856 3.000000 | |
| 65857 | |
| 65858 > <set> | |
| 65859 2 | |
| 65860 | |
| 65861 $$$$ | |
| 65862 35-8 | |
| 65863 Cerius2 12180216033D 1 1.00000 | |
| 65864 Structure written by MMmdl. | |
| 65865 38 41 0 0 0 0 0 0 0 0999 V2000 | |
| 65866 -3.3115 -2.9776 -0.8845 N 0 0 0 0 0 0 | |
| 65867 -3.3339 -4.3188 -0.9147 C 0 0 0 0 0 0 | |
| 65868 -2.2714 -5.1217 -0.8269 N 0 0 0 0 0 0 | |
| 65869 -1.1186 -4.4503 -0.6955 C 0 0 0 0 0 0 | |
| 65870 -0.9552 -3.0743 -0.6462 C 0 0 0 0 0 0 | |
| 65871 -2.1357 -2.3204 -0.7532 C 0 0 0 0 0 0 | |
| 65872 0.1122 -5.0341 -0.5894 N 0 0 0 0 0 0 | |
| 65873 1.0718 -4.0608 -0.4720 C 0 0 0 0 0 0 | |
| 65874 0.4565 -2.8167 -0.4922 C 0 0 0 0 0 0 | |
| 65875 1.0784 -1.4516 -0.3920 C 0 0 0 0 0 0 | |
| 65876 3.2289 0.2770 -0.2015 C 0 0 0 0 0 0 | |
| 65877 -2.1912 -0.9497 -0.7389 N 0 0 0 0 0 0 | |
| 65878 -4.5529 -4.9130 -1.0487 N 0 0 0 0 0 0 | |
| 65879 4.1868 0.6858 -1.1312 C 0 0 0 0 0 0 | |
| 65880 4.4989 2.0405 -1.2759 C 0 0 0 0 0 0 | |
| 65881 3.8643 3.0099 -0.4857 C 0 0 0 0 0 0 | |
| 65882 2.9028 2.6023 0.4673 C 0 0 0 0 0 0 | |
| 65883 2.5998 1.2357 0.6005 C 0 0 0 0 0 0 | |
| 65884 2.8715 -1.4631 -0.0341 S 0 0 0 0 0 0 | |
| 65885 4.1667 4.3747 -0.6184 C 0 0 0 0 0 0 | |
| 65886 3.5297 5.3266 0.1793 C 0 0 0 0 0 0 | |
| 65887 2.5841 4.9264 1.1188 C 0 0 0 0 0 0 | |
| 65888 2.2725 3.5732 1.2628 C 0 0 0 0 0 0 | |
| 65889 0.2797 -6.0323 -0.6003 H 0 0 0 0 0 0 | |
| 65890 2.1122 -4.3495 -0.3815 H 0 0 0 0 0 0 | |
| 65891 0.5767 -0.8966 0.4073 H 0 0 0 0 0 0 | |
| 65892 0.9170 -0.9216 -1.3374 H 0 0 0 0 0 0 | |
| 65893 -1.3749 -0.3611 -0.6673 H 0 0 0 0 0 0 | |
| 65894 -3.0945 -0.4999 -0.8291 H 0 0 0 0 0 0 | |
| 65895 -4.6174 -5.9197 -1.0768 H 0 0 0 0 0 0 | |
| 65896 -5.3812 -4.3410 -1.1192 H 0 0 0 0 0 0 | |
| 65897 4.6997 -0.0420 -1.7579 H 0 0 0 0 0 0 | |
| 65898 5.2465 2.3312 -2.0132 H 0 0 0 0 0 0 | |
| 65899 1.8712 0.9231 1.3473 H 0 0 0 0 0 0 | |
| 65900 4.9050 4.7084 -1.3470 H 0 0 0 0 0 0 | |
| 65901 3.7735 6.3816 0.0664 H 0 0 0 0 0 0 | |
| 65902 2.0870 5.6679 1.7419 H 0 0 0 0 0 0 | |
| 65903 1.5292 3.2820 2.0045 H 0 0 0 0 0 0 | |
| 65904 1 2 2 0 0 0 | |
| 65905 1 6 1 0 0 0 | |
| 65906 2 3 1 0 0 0 | |
| 65907 2 13 1 0 0 0 | |
| 65908 3 4 2 0 0 0 | |
| 65909 4 5 1 0 0 0 | |
| 65910 4 7 1 0 0 0 | |
| 65911 5 6 2 0 0 0 | |
| 65912 5 9 1 0 0 0 | |
| 65913 6 12 1 0 0 0 | |
| 65914 7 8 1 0 0 0 | |
| 65915 7 24 1 0 0 0 | |
| 65916 8 9 2 0 0 0 | |
| 65917 8 25 1 0 0 0 | |
| 65918 9 10 1 0 0 0 | |
| 65919 10 19 1 0 0 0 | |
| 65920 10 26 1 0 0 0 | |
| 65921 10 27 1 0 0 0 | |
| 65922 11 14 2 0 0 0 | |
| 65923 11 18 1 0 0 0 | |
| 65924 11 19 1 0 0 0 | |
| 65925 12 28 1 0 0 0 | |
| 65926 12 29 1 0 0 0 | |
| 65927 13 30 1 0 0 0 | |
| 65928 13 31 1 0 0 0 | |
| 65929 14 15 1 0 0 0 | |
| 65930 14 32 1 0 0 0 | |
| 65931 15 16 2 0 0 0 | |
| 65932 15 33 1 0 0 0 | |
| 65933 16 17 1 0 0 0 | |
| 65934 16 20 1 0 0 0 | |
| 65935 17 18 2 0 0 0 | |
| 65936 17 23 1 0 0 0 | |
| 65937 18 34 1 0 0 0 | |
| 65938 20 21 2 0 0 0 | |
| 65939 20 35 1 0 0 0 | |
| 65940 21 22 1 0 0 0 | |
| 65941 21 36 1 0 0 0 | |
| 65942 22 23 2 0 0 0 | |
| 65943 22 37 1 0 0 0 | |
| 65944 23 38 1 0 0 0 | |
| 65945 M END | |
| 65946 > <Name> | |
| 65947 35-8 | |
| 65948 | |
| 65949 > <Family> | |
| 65950 N.1 | |
| 65951 | |
| 65952 > <PC_uM> | |
| 65953 929.000000 | |
| 65954 | |
| 65955 > <TG_uM> | |
| 65956 9.200000 | |
| 65957 | |
| 65958 > <RL_uM> | |
| 65959 82.900000 | |
| 65960 | |
| 65961 > <set> | |
| 65962 0 | |
| 65963 | |
| 65964 $$$$ | |
| 65965 35-10 | |
| 65966 Cerius2 12180216033D 1 1.00000 | |
| 65967 Structure written by MMmdl. | |
| 65968 52 54 0 0 0 0 0 0 0 0999 V2000 | |
| 65969 -5.1524 -2.7763 0.4460 N 0 0 0 0 0 0 | |
| 65970 -5.7762 -3.9580 0.3148 C 0 0 0 0 0 0 | |
| 65971 -5.2001 -5.1203 -0.0062 N 0 0 0 0 0 0 | |
| 65972 -3.8801 -5.0085 -0.2117 C 0 0 0 0 0 0 | |
| 65973 -3.1208 -3.8531 -0.1177 C 0 0 0 0 0 0 | |
| 65974 -3.8175 -2.6918 0.2455 C 0 0 0 0 0 0 | |
| 65975 -3.0510 -6.0415 -0.5548 N 0 0 0 0 0 0 | |
| 65976 -1.7699 -5.5711 -0.7017 C 0 0 0 0 0 0 | |
| 65977 -1.7691 -4.2089 -0.4441 C 0 0 0 0 0 0 | |
| 65978 -0.5817 -3.2849 -0.5214 C 0 0 0 0 0 0 | |
| 65979 0.5267 -1.3865 0.6788 C 0 0 0 0 0 0 | |
| 65980 -3.2231 -1.4674 0.4241 N 0 0 0 0 0 0 | |
| 65981 -7.1212 -3.9719 0.5322 N 0 0 0 0 0 0 | |
| 65982 1.0881 -0.8719 -0.5014 C 0 0 0 0 0 0 | |
| 65983 1.7736 0.3550 -0.5360 C 0 0 0 0 0 0 | |
| 65984 1.9261 1.1113 0.6263 C 0 0 0 0 0 0 | |
| 65985 1.3654 0.6293 1.8106 C 0 0 0 0 0 0 | |
| 65986 0.6821 -0.5967 1.8308 C 0 0 0 0 0 0 | |
| 65987 -0.1581 -2.5972 0.7144 N 0 0 0 0 0 0 | |
| 65988 2.6372 2.4249 0.6577 C 0 0 0 0 0 0 | |
| 65989 2.4083 3.2295 1.5590 O 0 0 0 0 0 0 | |
| 65990 3.5493 2.6760 -0.3433 N 0 0 0 0 0 0 | |
| 65991 4.2753 3.9498 -0.4402 C 0 0 0 0 0 0 | |
| 65992 5.5913 3.8112 -1.2024 C 0 0 0 0 0 0 | |
| 65993 6.7292 3.4451 -0.2900 C 0 0 0 0 0 0 | |
| 65994 6.7434 3.4615 0.9312 O 0 0 0 0 0 0 | |
| 65995 7.8306 3.0984 -0.9948 O 0 0 0 0 0 0 | |
| 65996 3.3992 4.9908 -1.1466 C 0 0 0 0 0 0 | |
| 65997 2.5526 4.7752 -2.0052 O 0 0 0 0 0 0 | |
| 65998 3.6852 6.2546 -0.7558 O 0 0 0 0 0 0 | |
| 65999 -0.2407 -3.3362 1.9770 C 0 0 0 0 0 0 | |
| 66000 -3.3488 -7.0002 -0.6851 H 0 0 0 0 0 0 | |
| 66001 -0.9714 -6.2473 -0.9836 H 0 0 0 0 0 0 | |
| 66002 -0.8497 -2.5439 -1.2866 H 0 0 0 0 0 0 | |
| 66003 0.2795 -3.8420 -0.9139 H 0 0 0 0 0 0 | |
| 66004 -2.2124 -1.3823 0.4438 H 0 0 0 0 0 0 | |
| 66005 -3.7831 -0.6876 0.7443 H 0 0 0 0 0 0 | |
| 66006 -7.6313 -4.8386 0.4500 H 0 0 0 0 0 0 | |
| 66007 -7.5947 -3.1154 0.7780 H 0 0 0 0 0 0 | |
| 66008 1.0250 -1.4197 -1.4397 H 0 0 0 0 0 0 | |
| 66009 2.1580 0.6952 -1.4935 H 0 0 0 0 0 0 | |
| 66010 1.4524 1.1980 2.7349 H 0 0 0 0 0 0 | |
| 66011 0.2557 -0.9093 2.7824 H 0 0 0 0 0 0 | |
| 66012 3.6957 1.9945 -1.0795 H 0 0 0 0 0 0 | |
| 66013 4.4311 4.3138 0.5827 H 0 0 0 0 0 0 | |
| 66014 5.8682 4.7593 -1.6791 H 0 0 0 0 0 0 | |
| 66015 5.5061 3.0476 -1.9845 H 0 0 0 0 0 0 | |
| 66016 8.5264 2.8876 -0.3258 H 0 0 0 0 0 0 | |
| 66017 3.0809 6.8411 -1.2723 H 0 0 0 0 0 0 | |
| 66018 -1.0174 -2.9078 2.6195 H 0 0 0 0 0 0 | |
| 66019 0.7169 -3.3197 2.5102 H 0 0 0 0 0 0 | |
| 66020 -0.4824 -4.3927 1.8255 H 0 0 0 0 0 0 | |
| 66021 1 2 2 0 0 0 | |
| 66022 1 6 1 0 0 0 | |
| 66023 2 3 1 0 0 0 | |
| 66024 2 13 1 0 0 0 | |
| 66025 3 4 2 0 0 0 | |
| 66026 4 5 1 0 0 0 | |
| 66027 4 7 1 0 0 0 | |
| 66028 5 6 2 0 0 0 | |
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| 66030 6 12 1 0 0 0 | |
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| 66032 7 32 1 0 0 0 | |
| 66033 8 9 2 0 0 0 | |
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| 66035 9 10 1 0 0 0 | |
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| 66037 10 34 1 0 0 0 | |
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| 66042 12 36 1 0 0 0 | |
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| 66046 14 15 1 0 0 0 | |
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| 66054 18 43 1 0 0 0 | |
| 66055 19 31 1 0 0 0 | |
| 66056 20 21 2 0 0 0 | |
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| 66060 23 24 1 0 0 0 | |
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| 66062 23 45 1 0 0 0 | |
| 66063 24 25 1 0 0 0 | |
| 66064 24 46 1 0 0 0 | |
| 66065 24 47 1 0 0 0 | |
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| 66068 27 48 1 0 0 0 | |
| 66069 28 29 2 0 0 0 | |
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| 66071 30 49 1 0 0 0 | |
| 66072 31 50 1 0 0 0 | |
| 66073 31 51 1 0 0 0 | |
| 66074 31 52 1 0 0 0 | |
| 66075 M END | |
| 66076 > <Name> | |
| 66077 35-10 | |
| 66078 | |
| 66079 > <Family> | |
| 66080 N.1 | |
| 66081 | |
| 66082 > <PC_uM> | |
| 66083 0.044000 | |
| 66084 | |
| 66085 > <TG_uM> | |
| 66086 0.150000 | |
| 66087 | |
| 66088 > <RL_uM> | |
| 66089 0.060000 | |
| 66090 | |
| 66091 > <set> | |
| 66092 1 | |
| 66093 | |
| 66094 $$$$ | |
| 66095 36-7a | |
| 66096 Cerius2 12180216033D 1 1.00000 | |
| 66097 Structure written by MMmdl. | |
| 66098 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 66099 -4.8806 -2.5981 1.4298 N 0 0 0 0 0 0 | |
| 66100 -4.9417 -3.9288 1.5290 C 0 0 0 0 0 0 | |
| 66101 -3.9088 -4.7561 1.4403 N 0 0 0 0 0 0 | |
| 66102 -2.7370 -4.1316 1.2464 C 0 0 0 0 0 0 | |
| 66103 -2.5260 -2.7655 1.1401 C 0 0 0 0 0 0 | |
| 66104 -3.6948 -1.9837 1.2279 C 0 0 0 0 0 0 | |
| 66105 -1.3130 -5.0469 1.0938 S 0 0 0 0 0 0 | |
| 66106 -0.3690 -3.6434 0.8882 C 0 0 0 0 0 0 | |
| 66107 -1.1092 -2.4731 0.9603 C 0 0 0 0 0 0 | |
| 66108 -0.5279 -1.0833 0.8390 C 0 0 0 0 0 0 | |
| 66109 -3.7437 -0.6175 1.1108 N 0 0 0 0 0 0 | |
| 66110 -6.1705 -4.4802 1.7328 N 0 0 0 0 0 0 | |
| 66111 0.9212 -0.9578 0.9607 N 0 0 0 0 0 0 | |
| 66112 1.6277 0.2104 0.7372 C 0 0 0 0 0 0 | |
| 66113 1.0361 1.3926 0.2811 C 0 0 0 0 0 0 | |
| 66114 1.8119 2.5260 0.0272 C 0 0 0 0 0 0 | |
| 66115 3.1886 2.5103 0.2612 C 0 0 0 0 0 0 | |
| 66116 3.8145 1.3303 0.6797 C 0 0 0 0 0 0 | |
| 66117 3.0257 0.1946 0.9105 C 0 0 0 0 0 0 | |
| 66118 5.1762 1.3905 0.8308 O 0 0 0 0 0 0 | |
| 66119 5.8379 0.2015 1.2578 C 0 0 0 0 0 0 | |
| 66120 3.9357 3.6355 0.0060 O 0 0 0 0 0 0 | |
| 66121 4.0143 4.4424 1.1864 C 0 0 0 0 0 0 | |
| 66122 1.1843 3.6729 -0.3883 O 0 0 0 0 0 0 | |
| 66123 1.1415 3.7118 -1.8194 C 0 0 0 0 0 0 | |
| 66124 0.6975 -3.7440 0.7306 H 0 0 0 0 0 0 | |
| 66125 -0.9767 -0.4554 1.6175 H 0 0 0 0 0 0 | |
| 66126 -0.8437 -0.6972 -0.1384 H 0 0 0 0 0 0 | |
| 66127 -2.9525 -0.0359 0.8854 H 0 0 0 0 0 0 | |
| 66128 -4.6502 -0.1675 1.1709 H 0 0 0 0 0 0 | |
| 66129 -6.2638 -5.4822 1.8091 H 0 0 0 0 0 0 | |
| 66130 -6.9804 -3.8821 1.8023 H 0 0 0 0 0 0 | |
| 66131 1.3918 -1.7016 1.4721 H 0 0 0 0 0 0 | |
| 66132 -0.0361 1.4572 0.1164 H 0 0 0 0 0 0 | |
| 66133 3.4836 -0.7369 1.2345 H 0 0 0 0 0 0 | |
| 66134 6.9072 0.4230 1.3269 H 0 0 0 0 0 0 | |
| 66135 5.7105 -0.6035 0.5268 H 0 0 0 0 0 0 | |
| 66136 5.4957 -0.1038 2.2520 H 0 0 0 0 0 0 | |
| 66137 4.6248 5.3191 0.9504 H 0 0 0 0 0 0 | |
| 66138 4.4995 3.9014 2.0061 H 0 0 0 0 0 0 | |
| 66139 3.0227 4.7917 1.4940 H 0 0 0 0 0 0 | |
| 66140 0.6350 4.6360 -2.1126 H 0 0 0 0 0 0 | |
| 66141 0.5687 2.8681 -2.2198 H 0 0 0 0 0 0 | |
| 66142 2.1501 3.7261 -2.2461 H 0 0 0 0 0 0 | |
| 66143 1 2 2 0 0 0 | |
| 66144 1 6 1 0 0 0 | |
| 66145 2 3 1 0 0 0 | |
| 66146 2 12 1 0 0 0 | |
| 66147 3 4 2 0 0 0 | |
| 66148 4 5 1 0 0 0 | |
| 66149 4 7 1 0 0 0 | |
| 66150 5 6 2 0 0 0 | |
| 66151 5 9 1 0 0 0 | |
| 66152 6 11 1 0 0 0 | |
| 66153 7 8 1 0 0 0 | |
| 66154 8 9 2 0 0 0 | |
| 66155 8 26 1 0 0 0 | |
| 66156 9 10 1 0 0 0 | |
| 66157 10 13 1 0 0 0 | |
| 66158 10 27 1 0 0 0 | |
| 66159 10 28 1 0 0 0 | |
| 66160 11 29 1 0 0 0 | |
| 66161 11 30 1 0 0 0 | |
| 66162 12 31 1 0 0 0 | |
| 66163 12 32 1 0 0 0 | |
| 66164 13 14 1 0 0 0 | |
| 66165 13 33 1 0 0 0 | |
| 66166 14 15 2 0 0 0 | |
| 66167 14 19 1 0 0 0 | |
| 66168 15 16 1 0 0 0 | |
| 66169 15 34 1 0 0 0 | |
| 66170 16 17 2 0 0 0 | |
| 66171 16 24 1 0 0 0 | |
| 66172 17 18 1 0 0 0 | |
| 66173 17 22 1 0 0 0 | |
| 66174 18 19 2 0 0 0 | |
| 66175 18 20 1 0 0 0 | |
| 66176 19 35 1 0 0 0 | |
| 66177 20 21 1 0 0 0 | |
| 66178 21 36 1 0 0 0 | |
| 66179 21 37 1 0 0 0 | |
| 66180 21 38 1 0 0 0 | |
| 66181 22 23 1 0 0 0 | |
| 66182 23 39 1 0 0 0 | |
| 66183 23 40 1 0 0 0 | |
| 66184 23 41 1 0 0 0 | |
| 66185 24 25 1 0 0 0 | |
| 66186 25 42 1 0 0 0 | |
| 66187 25 43 1 0 0 0 | |
| 66188 25 44 1 0 0 0 | |
| 66189 M END | |
| 66190 > <Name> | |
| 66191 36-7a | |
| 66192 | |
| 66193 > <Family> | |
| 66194 N.1 | |
| 66195 | |
| 66196 > <PC_uM> | |
| 66197 >10 | |
| 66198 | |
| 66199 > <TG_uM> | |
| 66200 >10 | |
| 66201 | |
| 66202 > <RL_uM> | |
| 66203 >10 | |
| 66204 | |
| 66205 > <set> | |
| 66206 0 | |
| 66207 | |
| 66208 $$$$ | |
| 66209 36-7b | |
| 66210 Cerius2 12180216033D 1 1.00000 | |
| 66211 Structure written by MMmdl. | |
| 66212 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 66213 -4.8859 -1.9527 0.6144 N 0 0 0 0 0 0 | |
| 66214 -4.8995 -3.2875 0.6652 C 0 0 0 0 0 0 | |
| 66215 -3.8369 -4.0739 0.5533 N 0 0 0 0 0 0 | |
| 66216 -2.6876 -3.4013 0.3883 C 0 0 0 0 0 0 | |
| 66217 -2.5262 -2.0257 0.3311 C 0 0 0 0 0 0 | |
| 66218 -3.7223 -1.2895 0.4411 C 0 0 0 0 0 0 | |
| 66219 -1.2299 -4.2571 0.2126 S 0 0 0 0 0 0 | |
| 66220 -0.3373 -2.8135 0.0591 C 0 0 0 0 0 0 | |
| 66221 -1.1206 -1.6748 0.1664 C 0 0 0 0 0 0 | |
| 66222 -0.6003 -0.2556 0.0931 C 0 0 0 0 0 0 | |
| 66223 -3.8184 0.0778 0.3742 N 0 0 0 0 0 0 | |
| 66224 -6.1087 -3.8891 0.8417 N 0 0 0 0 0 0 | |
| 66225 0.8422 -0.0676 0.1752 N 0 0 0 0 0 0 | |
| 66226 1.5207 1.1350 0.0097 C 0 0 0 0 0 0 | |
| 66227 0.9252 2.3931 -0.2488 C 0 0 0 0 0 0 | |
| 66228 1.7367 3.5203 -0.4427 C 0 0 0 0 0 0 | |
| 66229 3.1281 3.4169 -0.3940 C 0 0 0 0 0 0 | |
| 66230 3.7359 2.1904 -0.1529 C 0 0 0 0 0 0 | |
| 66231 2.9326 1.0651 0.0415 C 0 0 0 0 0 0 | |
| 66232 5.1028 2.2197 -0.1364 O 0 0 0 0 0 0 | |
| 66233 5.7718 0.9841 0.1111 C 0 0 0 0 0 0 | |
| 66234 -0.4462 2.4498 -0.2758 O 0 0 0 0 0 0 | |
| 66235 -1.0620 3.7047 -0.5557 C 0 0 0 0 0 0 | |
| 66236 0.7322 -2.8718 -0.0977 H 0 0 0 0 0 0 | |
| 66237 -1.0554 0.3035 0.9186 H 0 0 0 0 0 0 | |
| 66238 -0.9622 0.1481 -0.8604 H 0 0 0 0 0 0 | |
| 66239 -3.0448 0.6941 0.1814 H 0 0 0 0 0 0 | |
| 66240 -4.7398 0.4940 0.4487 H 0 0 0 0 0 0 | |
| 66241 -6.1673 -4.8959 0.8809 H 0 0 0 0 0 0 | |
| 66242 -6.9394 -3.3223 0.9273 H 0 0 0 0 0 0 | |
| 66243 1.3679 -0.8427 0.5722 H 0 0 0 0 0 0 | |
| 66244 1.3199 4.5054 -0.6348 H 0 0 0 0 0 0 | |
| 66245 3.7352 4.3075 -0.5489 H 0 0 0 0 0 0 | |
| 66246 3.3883 0.0936 0.2196 H 0 0 0 0 0 0 | |
| 66247 6.8482 1.1803 0.0966 H 0 0 0 0 0 0 | |
| 66248 5.5546 0.2548 -0.6762 H 0 0 0 0 0 0 | |
| 66249 5.5174 0.5903 1.1005 H 0 0 0 0 0 0 | |
| 66250 -2.1452 3.5489 -0.5544 H 0 0 0 0 0 0 | |
| 66251 -0.7799 4.0701 -1.5485 H 0 0 0 0 0 0 | |
| 66252 -0.8309 4.4388 0.2229 H 0 0 0 0 0 0 | |
| 66253 1 2 2 0 0 0 | |
| 66254 1 6 1 0 0 0 | |
| 66255 2 3 1 0 0 0 | |
| 66256 2 12 1 0 0 0 | |
| 66257 3 4 2 0 0 0 | |
| 66258 4 5 1 0 0 0 | |
| 66259 4 7 1 0 0 0 | |
| 66260 5 6 2 0 0 0 | |
| 66261 5 9 1 0 0 0 | |
| 66262 6 11 1 0 0 0 | |
| 66263 7 8 1 0 0 0 | |
| 66264 8 9 2 0 0 0 | |
| 66265 8 24 1 0 0 0 | |
| 66266 9 10 1 0 0 0 | |
| 66267 10 13 1 0 0 0 | |
| 66268 10 25 1 0 0 0 | |
| 66269 10 26 1 0 0 0 | |
| 66270 11 27 1 0 0 0 | |
| 66271 11 28 1 0 0 0 | |
| 66272 12 29 1 0 0 0 | |
| 66273 12 30 1 0 0 0 | |
| 66274 13 14 1 0 0 0 | |
| 66275 13 31 1 0 0 0 | |
| 66276 14 15 2 0 0 0 | |
| 66277 14 19 1 0 0 0 | |
| 66278 15 16 1 0 0 0 | |
| 66279 15 22 1 0 0 0 | |
| 66280 16 17 2 0 0 0 | |
| 66281 16 32 1 0 0 0 | |
| 66282 17 18 1 0 0 0 | |
| 66283 17 33 1 0 0 0 | |
| 66284 18 19 2 0 0 0 | |
| 66285 18 20 1 0 0 0 | |
| 66286 19 34 1 0 0 0 | |
| 66287 20 21 1 0 0 0 | |
| 66288 21 35 1 0 0 0 | |
| 66289 21 36 1 0 0 0 | |
| 66290 21 37 1 0 0 0 | |
| 66291 22 23 1 0 0 0 | |
| 66292 23 38 1 0 0 0 | |
| 66293 23 39 1 0 0 0 | |
| 66294 23 40 1 0 0 0 | |
| 66295 M END | |
| 66296 > <Name> | |
| 66297 36-7b | |
| 66298 | |
| 66299 > <Family> | |
| 66300 N.1 | |
| 66301 | |
| 66302 > <PC_uM> | |
| 66303 >10 | |
| 66304 | |
| 66305 > <TG_uM> | |
| 66306 >10 | |
| 66307 | |
| 66308 > <RL_uM> | |
| 66309 >10 | |
| 66310 | |
| 66311 > <set> | |
| 66312 0 | |
| 66313 | |
| 66314 $$$$ | |
| 66315 36-7c | |
| 66316 Cerius2 12180216033D 1 1.00000 | |
| 66317 Structure written by MMmdl. | |
| 66318 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 66319 -4.8183 -2.6819 0.5518 N 0 0 0 0 0 0 | |
| 66320 -4.9151 -3.4984 1.6045 C 0 0 0 0 0 0 | |
| 66321 -3.9494 -3.7430 2.4808 N 0 0 0 0 0 0 | |
| 66322 -2.8034 -3.1003 2.2088 C 0 0 0 0 0 0 | |
| 66323 -2.5565 -2.2492 1.1419 C 0 0 0 0 0 0 | |
| 66324 -3.6629 -2.0314 0.2979 C 0 0 0 0 0 0 | |
| 66325 -1.4674 -3.2879 3.2437 S 0 0 0 0 0 0 | |
| 66326 -0.5123 -2.2554 2.2850 C 0 0 0 0 0 0 | |
| 66327 -1.1752 -1.7900 1.1601 C 0 0 0 0 0 0 | |
| 66328 -0.5398 -0.9021 0.1113 C 0 0 0 0 0 0 | |
| 66329 -3.6814 -1.1815 -0.7794 N 0 0 0 0 0 0 | |
| 66330 -6.1093 -4.1248 1.7934 N 0 0 0 0 0 0 | |
| 66331 0.9305 -0.9645 -0.0243 N 0 0 0 0 0 0 | |
| 66332 1.7553 0.1435 0.1121 C 0 0 0 0 0 0 | |
| 66333 1.2949 1.4491 -0.1170 C 0 0 0 0 0 0 | |
| 66334 2.1408 2.5549 0.0068 C 0 0 0 0 0 0 | |
| 66335 3.4644 2.3918 0.4119 C 0 0 0 0 0 0 | |
| 66336 3.9725 1.1072 0.6240 C 0 0 0 0 0 0 | |
| 66337 3.1149 0.0055 0.4721 C 0 0 0 0 0 0 | |
| 66338 5.2958 1.0349 0.9771 O 0 0 0 0 0 0 | |
| 66339 5.8472 -0.2632 1.1891 C 0 0 0 0 0 0 | |
| 66340 4.2852 3.4882 0.5221 O 0 0 0 0 0 0 | |
| 66341 4.2192 4.0134 1.8526 C 0 0 0 0 0 0 | |
| 66342 1.6190 3.8040 -0.2178 O 0 0 0 0 0 0 | |
| 66343 1.8374 4.1875 -1.5804 C 0 0 0 0 0 0 | |
| 66344 1.5001 -2.2640 -0.3964 C 0 0 0 0 0 0 | |
| 66345 0.5109 -2.0489 2.5745 H 0 0 0 0 0 0 | |
| 66346 -0.8865 0.1114 0.3399 H 0 0 0 0 0 0 | |
| 66347 -0.9488 -1.1587 -0.8720 H 0 0 0 0 0 0 | |
| 66348 -2.9387 -0.5399 -1.0071 H 0 0 0 0 0 0 | |
| 66349 -4.5490 -1.0892 -1.2953 H 0 0 0 0 0 0 | |
| 66350 -6.2298 -4.7514 2.5750 H 0 0 0 0 0 0 | |
| 66351 -6.8657 -3.9610 1.1457 H 0 0 0 0 0 0 | |
| 66352 0.2735 1.6370 -0.4365 H 0 0 0 0 0 0 | |
| 66353 3.4997 -0.9927 0.6590 H 0 0 0 0 0 0 | |
| 66354 6.9006 -0.1369 1.4546 H 0 0 0 0 0 0 | |
| 66355 5.8019 -0.8631 0.2750 H 0 0 0 0 0 0 | |
| 66356 5.3513 -0.7687 2.0234 H 0 0 0 0 0 0 | |
| 66357 4.8867 4.8788 1.9016 H 0 0 0 0 0 0 | |
| 66358 4.5635 3.2770 2.5868 H 0 0 0 0 0 0 | |
| 66359 3.2063 4.3518 2.0961 H 0 0 0 0 0 0 | |
| 66360 1.4035 5.1819 -1.7203 H 0 0 0 0 0 0 | |
| 66361 1.3369 3.4979 -2.2684 H 0 0 0 0 0 0 | |
| 66362 2.9064 4.2481 -1.8097 H 0 0 0 0 0 0 | |
| 66363 2.2129 -2.1592 -1.2225 H 0 0 0 0 0 0 | |
| 66364 0.7217 -2.9572 -0.7360 H 0 0 0 0 0 0 | |
| 66365 2.0045 -2.7266 0.4586 H 0 0 0 0 0 0 | |
| 66366 1 2 2 0 0 0 | |
| 66367 1 6 1 0 0 0 | |
| 66368 2 3 1 0 0 0 | |
| 66369 2 12 1 0 0 0 | |
| 66370 3 4 2 0 0 0 | |
| 66371 4 5 1 0 0 0 | |
| 66372 4 7 1 0 0 0 | |
| 66373 5 6 2 0 0 0 | |
| 66374 5 9 1 0 0 0 | |
| 66375 6 11 1 0 0 0 | |
| 66376 7 8 1 0 0 0 | |
| 66377 8 9 2 0 0 0 | |
| 66378 8 27 1 0 0 0 | |
| 66379 9 10 1 0 0 0 | |
| 66380 10 13 1 0 0 0 | |
| 66381 10 28 1 0 0 0 | |
| 66382 10 29 1 0 0 0 | |
| 66383 11 30 1 0 0 0 | |
| 66384 11 31 1 0 0 0 | |
| 66385 12 32 1 0 0 0 | |
| 66386 12 33 1 0 0 0 | |
| 66387 13 14 1 0 0 0 | |
| 66388 13 26 1 0 0 0 | |
| 66389 14 15 2 0 0 0 | |
| 66390 14 19 1 0 0 0 | |
| 66391 15 16 1 0 0 0 | |
| 66392 15 34 1 0 0 0 | |
| 66393 16 17 2 0 0 0 | |
| 66394 16 24 1 0 0 0 | |
| 66395 17 18 1 0 0 0 | |
| 66396 17 22 1 0 0 0 | |
| 66397 18 19 2 0 0 0 | |
| 66398 18 20 1 0 0 0 | |
| 66399 19 35 1 0 0 0 | |
| 66400 20 21 1 0 0 0 | |
| 66401 21 36 1 0 0 0 | |
| 66402 21 37 1 0 0 0 | |
| 66403 21 38 1 0 0 0 | |
| 66404 22 23 1 0 0 0 | |
| 66405 23 39 1 0 0 0 | |
| 66406 23 40 1 0 0 0 | |
| 66407 23 41 1 0 0 0 | |
| 66408 24 25 1 0 0 0 | |
| 66409 25 42 1 0 0 0 | |
| 66410 25 43 1 0 0 0 | |
| 66411 25 44 1 0 0 0 | |
| 66412 26 45 1 0 0 0 | |
| 66413 26 46 1 0 0 0 | |
| 66414 26 47 1 0 0 0 | |
| 66415 M END | |
| 66416 > <Name> | |
| 66417 36-7c | |
| 66418 | |
| 66419 > <Family> | |
| 66420 N.1 | |
| 66421 | |
| 66422 > <PC_uM> | |
| 66423 >10 | |
| 66424 | |
| 66425 > <TG_uM> | |
| 66426 >10 | |
| 66427 | |
| 66428 > <RL_uM> | |
| 66429 >10 | |
| 66430 | |
| 66431 > <set> | |
| 66432 2 | |
| 66433 | |
| 66434 $$$$ | |
| 66435 36-7d | |
| 66436 Cerius2 12180216033D 1 1.00000 | |
| 66437 Structure written by MMmdl. | |
| 66438 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 66439 -4.8758 -1.7789 0.0535 N 0 0 0 0 0 0 | |
| 66440 -4.9115 -2.9589 0.6789 C 0 0 0 0 0 0 | |
| 66441 -3.8607 -3.6041 1.1687 N 0 0 0 0 0 0 | |
| 66442 -2.6982 -2.9654 0.9665 C 0 0 0 0 0 0 | |
| 66443 -2.5136 -1.7524 0.3206 C 0 0 0 0 0 0 | |
| 66444 -3.6993 -1.1427 -0.1332 C 0 0 0 0 0 0 | |
| 66445 -1.2517 -3.6477 1.5439 S 0 0 0 0 0 0 | |
| 66446 -0.3335 -2.3485 0.9370 C 0 0 0 0 0 0 | |
| 66447 -1.1005 -1.4064 0.2690 C 0 0 0 0 0 0 | |
| 66448 -0.5337 -0.1694 -0.3949 C 0 0 0 0 0 0 | |
| 66449 -3.7734 0.0799 -0.7524 N 0 0 0 0 0 0 | |
| 66450 -6.1324 -3.5439 0.8288 N 0 0 0 0 0 0 | |
| 66451 0.9138 -0.1717 -0.6766 N 0 0 0 0 0 0 | |
| 66452 1.6573 1.0030 -0.4926 C 0 0 0 0 0 0 | |
| 66453 1.2078 2.2964 -0.8506 C 0 0 0 0 0 0 | |
| 66454 2.0300 3.4066 -0.6145 C 0 0 0 0 0 0 | |
| 66455 3.2989 3.2546 -0.0431 C 0 0 0 0 0 0 | |
| 66456 3.7645 1.9900 0.2963 C 0 0 0 0 0 0 | |
| 66457 2.9440 0.8813 0.0685 C 0 0 0 0 0 0 | |
| 66458 4.9798 1.7026 0.8532 O 0 0 0 0 0 0 | |
| 66459 5.8652 2.8010 1.0671 C 0 0 0 0 0 0 | |
| 66460 -0.0235 2.3781 -1.4546 O 0 0 0 0 0 0 | |
| 66461 -0.4962 3.6713 -1.8253 C 0 0 0 0 0 0 | |
| 66462 1.3770 -1.0171 -1.7799 C 0 0 0 0 0 0 | |
| 66463 0.7401 -2.3370 1.0799 H 0 0 0 0 0 0 | |
| 66464 -0.7862 0.6616 0.2778 H 0 0 0 0 0 0 | |
| 66465 -1.0588 -0.0073 -1.3433 H 0 0 0 0 0 0 | |
| 66466 -2.9933 0.7071 -0.8681 H 0 0 0 0 0 0 | |
| 66467 -4.6905 0.4252 -1.0128 H 0 0 0 0 0 0 | |
| 66468 -6.2072 -4.4373 1.2925 H 0 0 0 0 0 0 | |
| 66469 -6.9531 -3.0839 0.4635 H 0 0 0 0 0 0 | |
| 66470 1.7199 4.4162 -0.8719 H 0 0 0 0 0 0 | |
| 66471 3.8939 4.1504 0.1159 H 0 0 0 0 0 0 | |
| 66472 3.3087 -0.1058 0.3509 H 0 0 0 0 0 0 | |
| 66473 6.7893 2.4035 1.4978 H 0 0 0 0 0 0 | |
| 66474 5.4421 3.5133 1.7829 H 0 0 0 0 0 0 | |
| 66475 6.1206 3.2907 0.1215 H 0 0 0 0 0 0 | |
| 66476 -1.4860 3.5460 -2.2745 H 0 0 0 0 0 0 | |
| 66477 0.1556 4.1276 -2.5773 H 0 0 0 0 0 0 | |
| 66478 -0.6086 4.3161 -0.9477 H 0 0 0 0 0 0 | |
| 66479 1.2470 -0.5035 -2.7392 H 0 0 0 0 0 0 | |
| 66480 0.8117 -1.9537 -1.8233 H 0 0 0 0 0 0 | |
| 66481 2.4329 -1.2854 -1.6655 H 0 0 0 0 0 0 | |
| 66482 1 2 2 0 0 0 | |
| 66483 1 6 1 0 0 0 | |
| 66484 2 3 1 0 0 0 | |
| 66485 2 12 1 0 0 0 | |
| 66486 3 4 2 0 0 0 | |
| 66487 4 5 1 0 0 0 | |
| 66488 4 7 1 0 0 0 | |
| 66489 5 6 2 0 0 0 | |
| 66490 5 9 1 0 0 0 | |
| 66491 6 11 1 0 0 0 | |
| 66492 7 8 1 0 0 0 | |
| 66493 8 9 2 0 0 0 | |
| 66494 8 25 1 0 0 0 | |
| 66495 9 10 1 0 0 0 | |
| 66496 10 13 1 0 0 0 | |
| 66497 10 26 1 0 0 0 | |
| 66498 10 27 1 0 0 0 | |
| 66499 11 28 1 0 0 0 | |
| 66500 11 29 1 0 0 0 | |
| 66501 12 30 1 0 0 0 | |
| 66502 12 31 1 0 0 0 | |
| 66503 13 14 1 0 0 0 | |
| 66504 13 24 1 0 0 0 | |
| 66505 14 15 2 0 0 0 | |
| 66506 14 19 1 0 0 0 | |
| 66507 15 16 1 0 0 0 | |
| 66508 15 22 1 0 0 0 | |
| 66509 16 17 2 0 0 0 | |
| 66510 16 32 1 0 0 0 | |
| 66511 17 18 1 0 0 0 | |
| 66512 17 33 1 0 0 0 | |
| 66513 18 19 2 0 0 0 | |
| 66514 18 20 1 0 0 0 | |
| 66515 19 34 1 0 0 0 | |
| 66516 20 21 1 0 0 0 | |
| 66517 21 35 1 0 0 0 | |
| 66518 21 36 1 0 0 0 | |
| 66519 21 37 1 0 0 0 | |
| 66520 22 23 1 0 0 0 | |
| 66521 23 38 1 0 0 0 | |
| 66522 23 39 1 0 0 0 | |
| 66523 23 40 1 0 0 0 | |
| 66524 24 41 1 0 0 0 | |
| 66525 24 42 1 0 0 0 | |
| 66526 24 43 1 0 0 0 | |
| 66527 M END | |
| 66528 > <Name> | |
| 66529 36-7d | |
| 66530 | |
| 66531 > <Family> | |
| 66532 N.1 | |
| 66533 | |
| 66534 > <PC_uM> | |
| 66535 >10 | |
| 66536 | |
| 66537 > <TG_uM> | |
| 66538 >10 | |
| 66539 | |
| 66540 > <RL_uM> | |
| 66541 >10 | |
| 66542 | |
| 66543 > <set> | |
| 66544 1 | |
| 66545 | |
| 66546 $$$$ | |
| 66547 36-7e | |
| 66548 Cerius2 12180216033D 1 1.00000 | |
| 66549 Structure written by MMmdl. | |
| 66550 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 66551 -4.4193 -3.6997 1.0121 N 0 0 0 0 0 0 | |
| 66552 -4.4313 -5.0213 1.2056 C 0 0 0 0 0 0 | |
| 66553 -3.3620 -5.8060 1.2302 N 0 0 0 0 0 0 | |
| 66554 -2.2079 -5.1449 1.0525 C 0 0 0 0 0 0 | |
| 66555 -2.0475 -3.7814 0.8586 C 0 0 0 0 0 0 | |
| 66556 -3.2505 -3.0489 0.8261 C 0 0 0 0 0 0 | |
| 66557 -0.7413 -6.0037 1.0403 S 0 0 0 0 0 0 | |
| 66558 0.1541 -4.5770 0.7847 C 0 0 0 0 0 0 | |
| 66559 -0.6362 -3.4388 0.7358 C 0 0 0 0 0 0 | |
| 66560 -0.1041 -2.0366 0.5503 C 0 0 0 0 0 0 | |
| 66561 -3.3490 -1.6986 0.6029 N 0 0 0 0 0 0 | |
| 66562 -5.6457 -5.6107 1.3874 N 0 0 0 0 0 0 | |
| 66563 1.3239 -1.8365 0.7769 N 0 0 0 0 0 0 | |
| 66564 2.0021 -0.6602 0.5224 C 0 0 0 0 0 0 | |
| 66565 1.4190 0.4591 -0.0728 C 0 0 0 0 0 0 | |
| 66566 2.1614 1.6210 -0.3482 C 0 0 0 0 0 0 | |
| 66567 3.5296 1.6831 -0.0343 C 0 0 0 0 0 0 | |
| 66568 4.1300 0.5571 0.5511 C 0 0 0 0 0 0 | |
| 66569 3.3685 -0.5933 0.8132 C 0 0 0 0 0 0 | |
| 66570 5.7714 0.5136 1.1126 Cl 0 0 0 0 0 0 | |
| 66571 1.3082 2.8684 -1.2033 Cl 0 0 0 0 0 0 | |
| 66572 4.2859 2.8536 -0.3052 N 0 0 0 0 0 0 | |
| 66573 5.5118 2.9099 -0.9415 C 0 0 0 0 0 0 | |
| 66574 5.9237 4.2227 -1.0167 C 0 0 0 0 0 0 | |
| 66575 4.9243 5.0089 -0.4064 C 0 0 0 0 0 0 | |
| 66576 3.9338 4.1504 0.0186 C 0 0 0 0 0 0 | |
| 66577 1.2310 -4.6396 0.6909 H 0 0 0 0 0 0 | |
| 66578 -0.6387 -1.3723 1.2389 H 0 0 0 0 0 0 | |
| 66579 -0.3541 -1.7407 -0.4764 H 0 0 0 0 0 0 | |
| 66580 -2.5723 -1.1027 0.3650 H 0 0 0 0 0 0 | |
| 66581 -4.2752 -1.2867 0.5826 H 0 0 0 0 0 0 | |
| 66582 -5.7026 -6.6075 1.5349 H 0 0 0 0 0 0 | |
| 66583 -6.4813 -5.0449 1.3725 H 0 0 0 0 0 0 | |
| 66584 1.7797 -2.5223 1.3760 H 0 0 0 0 0 0 | |
| 66585 0.3664 0.4452 -0.3471 H 0 0 0 0 0 0 | |
| 66586 3.8539 -1.4537 1.2733 H 0 0 0 0 0 0 | |
| 66587 5.9807 2.0112 -1.3223 H 0 0 0 0 0 0 | |
| 66588 6.8446 4.5724 -1.4694 H 0 0 0 0 0 0 | |
| 66589 4.9249 6.0859 -0.2826 H 0 0 0 0 0 0 | |
| 66590 3.0181 4.3580 0.5582 H 0 0 0 0 0 0 | |
| 66591 1 2 2 0 0 0 | |
| 66592 1 6 1 0 0 0 | |
| 66593 2 3 1 0 0 0 | |
| 66594 2 12 1 0 0 0 | |
| 66595 3 4 2 0 0 0 | |
| 66596 4 5 1 0 0 0 | |
| 66597 4 7 1 0 0 0 | |
| 66598 5 6 2 0 0 0 | |
| 66599 5 9 1 0 0 0 | |
| 66600 6 11 1 0 0 0 | |
| 66601 7 8 1 0 0 0 | |
| 66602 8 9 2 0 0 0 | |
| 66603 8 27 1 0 0 0 | |
| 66604 9 10 1 0 0 0 | |
| 66605 10 13 1 0 0 0 | |
| 66606 10 28 1 0 0 0 | |
| 66607 10 29 1 0 0 0 | |
| 66608 11 30 1 0 0 0 | |
| 66609 11 31 1 0 0 0 | |
| 66610 12 32 1 0 0 0 | |
| 66611 12 33 1 0 0 0 | |
| 66612 13 14 1 0 0 0 | |
| 66613 13 34 1 0 0 0 | |
| 66614 14 15 2 0 0 0 | |
| 66615 14 19 1 0 0 0 | |
| 66616 15 16 1 0 0 0 | |
| 66617 15 35 1 0 0 0 | |
| 66618 16 17 2 0 0 0 | |
| 66619 16 21 1 0 0 0 | |
| 66620 17 18 1 0 0 0 | |
| 66621 17 22 1 0 0 0 | |
| 66622 18 19 2 0 0 0 | |
| 66623 18 20 1 0 0 0 | |
| 66624 19 36 1 0 0 0 | |
| 66625 22 23 1 0 0 0 | |
| 66626 22 26 1 0 0 0 | |
| 66627 23 24 2 0 0 0 | |
| 66628 23 37 1 0 0 0 | |
| 66629 24 25 1 0 0 0 | |
| 66630 24 38 1 0 0 0 | |
| 66631 25 26 2 0 0 0 | |
| 66632 25 39 1 0 0 0 | |
| 66633 26 40 1 0 0 0 | |
| 66634 M END | |
| 66635 > <Name> | |
| 66636 36-7e | |
| 66637 | |
| 66638 > <Family> | |
| 66639 N.1 | |
| 66640 | |
| 66641 > <PC_uM> | |
| 66642 >10 | |
| 66643 | |
| 66644 > <TG_uM> | |
| 66645 >10 | |
| 66646 | |
| 66647 > <RL_uM> | |
| 66648 >10 | |
| 66649 | |
| 66650 > <set> | |
| 66651 2 | |
| 66652 | |
| 66653 $$$$ | |
| 66654 37-1e | |
| 66655 Cerius2 12180216033D 1 1.00000 | |
| 66656 Structure written by MMmdl. | |
| 66657 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 66658 -3.1357 0.0162 0.7168 N 0 0 0 0 0 0 | |
| 66659 -3.3064 -1.2893 0.4648 C 0 0 0 0 0 0 | |
| 66660 -2.4473 -2.0787 -0.1806 N 0 0 0 0 0 0 | |
| 66661 -1.3381 -1.4354 -0.5725 C 0 0 0 0 0 0 | |
| 66662 -1.0299 -0.0962 -0.3711 C 0 0 0 0 0 0 | |
| 66663 -2.0091 0.6485 0.3101 C 0 0 0 0 0 0 | |
| 66664 -0.3119 -2.0215 -1.2592 N 0 0 0 0 0 0 | |
| 66665 0.6582 -1.0893 -1.5127 C 0 0 0 0 0 0 | |
| 66666 0.2689 0.1229 -0.9587 C 0 0 0 0 0 0 | |
| 66667 2.1007 1.3017 0.0766 C 0 0 0 0 0 0 | |
| 66668 -1.9289 1.9872 0.5977 N 0 0 0 0 0 0 | |
| 66669 -4.4640 -1.8576 0.9053 N 0 0 0 0 0 0 | |
| 66670 1.7949 1.6719 1.3954 C 0 0 0 0 0 0 | |
| 66671 2.7617 1.5907 2.4002 C 0 0 0 0 0 0 | |
| 66672 4.0455 1.1396 2.1005 C 0 0 0 0 0 0 | |
| 66673 4.3645 0.7686 0.7962 C 0 0 0 0 0 0 | |
| 66674 3.3992 0.8489 -0.2097 C 0 0 0 0 0 0 | |
| 66675 1.0631 1.3906 -1.0203 C 0 0 0 0 0 0 | |
| 66676 -0.2877 -2.9938 -1.5394 H 0 0 0 0 0 0 | |
| 66677 1.5520 -1.3698 -2.0574 H 0 0 0 0 0 0 | |
| 66678 -1.1525 2.5681 0.3220 H 0 0 0 0 0 0 | |
| 66679 -2.7004 2.4253 1.0865 H 0 0 0 0 0 0 | |
| 66680 -4.6351 -2.8377 0.7364 H 0 0 0 0 0 0 | |
| 66681 -5.1407 -1.2932 1.3969 H 0 0 0 0 0 0 | |
| 66682 0.7984 2.0267 1.6522 H 0 0 0 0 0 0 | |
| 66683 2.5110 1.8804 3.4192 H 0 0 0 0 0 0 | |
| 66684 4.7979 1.0767 2.8846 H 0 0 0 0 0 0 | |
| 66685 5.3668 0.4152 0.5604 H 0 0 0 0 0 0 | |
| 66686 3.6661 0.5530 -1.2239 H 0 0 0 0 0 0 | |
| 66687 0.4468 2.2843 -0.8996 H 0 0 0 0 0 0 | |
| 66688 1.5494 1.4871 -1.9990 H 0 0 0 0 0 0 | |
| 66689 1 2 2 0 0 0 | |
| 66690 1 6 1 0 0 0 | |
| 66691 2 3 1 0 0 0 | |
| 66692 2 12 1 0 0 0 | |
| 66693 3 4 2 0 0 0 | |
| 66694 4 5 1 0 0 0 | |
| 66695 4 7 1 0 0 0 | |
| 66696 5 6 2 0 0 0 | |
| 66697 5 9 1 0 0 0 | |
| 66698 6 11 1 0 0 0 | |
| 66699 7 8 1 0 0 0 | |
| 66700 7 19 1 0 0 0 | |
| 66701 8 9 2 0 0 0 | |
| 66702 8 20 1 0 0 0 | |
| 66703 9 18 1 0 0 0 | |
| 66704 10 13 2 0 0 0 | |
| 66705 10 17 1 0 0 0 | |
| 66706 10 18 1 0 0 0 | |
| 66707 11 21 1 0 0 0 | |
| 66708 11 22 1 0 0 0 | |
| 66709 12 23 1 0 0 0 | |
| 66710 12 24 1 0 0 0 | |
| 66711 13 14 1 0 0 0 | |
| 66712 13 25 1 0 0 0 | |
| 66713 14 15 2 0 0 0 | |
| 66714 14 26 1 0 0 0 | |
| 66715 15 16 1 0 0 0 | |
| 66716 15 27 1 0 0 0 | |
| 66717 16 17 2 0 0 0 | |
| 66718 16 28 1 0 0 0 | |
| 66719 17 29 1 0 0 0 | |
| 66720 18 30 1 0 0 0 | |
| 66721 18 31 1 0 0 0 | |
| 66722 M END | |
| 66723 > <Name> | |
| 66724 37-1e | |
| 66725 | |
| 66726 > <Family> | |
| 66727 N.1 | |
| 66728 | |
| 66729 > <PC_uM> | |
| 66730 >189 | |
| 66731 | |
| 66732 > <TG_uM> | |
| 66733 >130 | |
| 66734 | |
| 66735 > <RL_uM> | |
| 66736 270.000000 | |
| 66737 | |
| 66738 > <set> | |
| 66739 2 | |
| 66740 | |
| 66741 $$$$ | |
| 66742 38-3 | |
| 66743 Cerius2 12180216033D 1 1.00000 | |
| 66744 Structure written by MMmdl. | |
| 66745 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 66746 -3.1977 -2.1153 -0.2489 N 0 0 0 0 0 0 | |
| 66747 -3.3390 -3.4464 -0.1514 C 0 0 0 0 0 0 | |
| 66748 -2.3730 -4.3169 0.1346 N 0 0 0 0 0 0 | |
| 66749 -1.1933 -3.7207 0.3362 C 0 0 0 0 0 0 | |
| 66750 -0.9090 -2.3659 0.2729 C 0 0 0 0 0 0 | |
| 66751 -1.9901 -1.5406 -0.0489 C 0 0 0 0 0 0 | |
| 66752 -0.0687 -4.4212 0.6508 O 0 0 0 0 0 0 | |
| 66753 0.9357 -3.5212 0.7960 C 0 0 0 0 0 0 | |
| 66754 0.4848 -2.2326 0.5796 C 0 0 0 0 0 0 | |
| 66755 1.3008 -0.9905 0.6785 C 0 0 0 0 0 0 | |
| 66756 -1.9151 -0.1774 -0.1794 N 0 0 0 0 0 0 | |
| 66757 -4.5878 -3.9487 -0.3624 N 0 0 0 0 0 0 | |
| 66758 1.7927 -0.4195 -0.9875 S 0 0 0 0 0 0 | |
| 66759 2.5882 1.1166 -0.5528 C 0 0 0 0 0 0 | |
| 66760 2.0944 2.3155 -1.0775 C 0 0 0 0 0 0 | |
| 66761 2.7091 3.5299 -0.7630 C 0 0 0 0 0 0 | |
| 66762 3.8258 3.5517 0.0705 C 0 0 0 0 0 0 | |
| 66763 4.3309 2.3600 0.5871 C 0 0 0 0 0 0 | |
| 66764 3.7162 1.1452 0.2736 C 0 0 0 0 0 0 | |
| 66765 1.9023 -3.9358 1.0558 H 0 0 0 0 0 0 | |
| 66766 2.1999 -1.1840 1.2732 H 0 0 0 0 0 0 | |
| 66767 0.7328 -0.2040 1.1860 H 0 0 0 0 0 0 | |
| 66768 -1.0414 0.3275 -0.1295 H 0 0 0 0 0 0 | |
| 66769 -2.7486 0.3347 -0.4424 H 0 0 0 0 0 0 | |
| 66770 -4.7498 -4.9420 -0.2851 H 0 0 0 0 0 0 | |
| 66771 -5.3499 -3.3190 -0.5653 H 0 0 0 0 0 0 | |
| 66772 1.2246 2.3192 -1.7331 H 0 0 0 0 0 0 | |
| 66773 2.3167 4.4596 -1.1717 H 0 0 0 0 0 0 | |
| 66774 4.3063 4.4978 0.3139 H 0 0 0 0 0 0 | |
| 66775 5.2081 2.3743 1.2320 H 0 0 0 0 0 0 | |
| 66776 4.1374 0.2261 0.6761 H 0 0 0 0 0 0 | |
| 66777 1 2 2 0 0 0 | |
| 66778 1 6 1 0 0 0 | |
| 66779 2 3 1 0 0 0 | |
| 66780 2 12 1 0 0 0 | |
| 66781 3 4 2 0 0 0 | |
| 66782 4 5 1 0 0 0 | |
| 66783 4 7 1 0 0 0 | |
| 66784 5 6 2 0 0 0 | |
| 66785 5 9 1 0 0 0 | |
| 66786 6 11 1 0 0 0 | |
| 66787 7 8 1 0 0 0 | |
| 66788 8 9 2 0 0 0 | |
| 66789 8 20 1 0 0 0 | |
| 66790 9 10 1 0 0 0 | |
| 66791 10 13 1 0 0 0 | |
| 66792 10 21 1 0 0 0 | |
| 66793 10 22 1 0 0 0 | |
| 66794 11 23 1 0 0 0 | |
| 66795 11 24 1 0 0 0 | |
| 66796 12 25 1 0 0 0 | |
| 66797 12 26 1 0 0 0 | |
| 66798 13 14 1 0 0 0 | |
| 66799 14 15 2 0 0 0 | |
| 66800 14 19 1 0 0 0 | |
| 66801 15 16 1 0 0 0 | |
| 66802 15 27 1 0 0 0 | |
| 66803 16 17 2 0 0 0 | |
| 66804 16 28 1 0 0 0 | |
| 66805 17 18 1 0 0 0 | |
| 66806 17 29 1 0 0 0 | |
| 66807 18 19 2 0 0 0 | |
| 66808 18 30 1 0 0 0 | |
| 66809 19 31 1 0 0 0 | |
| 66810 M END | |
| 66811 > <Name> | |
| 66812 38-3 | |
| 66813 | |
| 66814 > <Family> | |
| 66815 N.1 | |
| 66816 | |
| 66817 > <PC_uM> | |
| 66818 >26 | |
| 66819 | |
| 66820 > <TG_uM> | |
| 66821 >26 | |
| 66822 | |
| 66823 > <RL_uM> | |
| 66824 252.000000 | |
| 66825 | |
| 66826 > <set> | |
| 66827 0 | |
| 66828 | |
| 66829 $$$$ | |
| 66830 38-4 | |
| 66831 Cerius2 12180216033D 1 1.00000 | |
| 66832 Structure written by MMmdl. | |
| 66833 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 66834 -3.4584 -2.8278 -0.1174 N 0 0 0 0 0 0 | |
| 66835 -3.4816 -4.1580 0.0596 C 0 0 0 0 0 0 | |
| 66836 -2.4550 -4.9139 0.4421 N 0 0 0 0 0 0 | |
| 66837 -1.3436 -4.1990 0.6454 C 0 0 0 0 0 0 | |
| 66838 -1.1799 -2.8302 0.5013 C 0 0 0 0 0 0 | |
| 66839 -2.3190 -2.1305 0.0928 C 0 0 0 0 0 0 | |
| 66840 -0.1748 -4.7721 1.0442 O 0 0 0 0 0 0 | |
| 66841 0.7396 -3.7772 1.1587 C 0 0 0 0 0 0 | |
| 66842 0.1855 -2.5519 0.8375 C 0 0 0 0 0 0 | |
| 66843 0.8908 -1.2409 0.8616 C 0 0 0 0 0 0 | |
| 66844 -2.3688 -0.7757 -0.1131 N 0 0 0 0 0 0 | |
| 66845 -4.6658 -4.7895 -0.1767 N 0 0 0 0 0 0 | |
| 66846 1.4599 -0.7982 -0.8180 S 0 0 0 0 0 0 | |
| 66847 2.2377 0.7775 -0.4320 C 0 0 0 0 0 0 | |
| 66848 1.6197 2.0300 -0.7084 C 0 0 0 0 0 0 | |
| 66849 2.3180 3.2155 -0.3604 C 0 0 0 0 0 0 | |
| 66850 3.5873 3.1343 0.2313 C 0 0 0 0 0 0 | |
| 66851 4.1833 1.9015 0.4825 C 0 0 0 0 0 0 | |
| 66852 3.5134 0.7291 0.1502 C 0 0 0 0 0 0 | |
| 66853 1.7415 4.4724 -0.6081 C 0 0 0 0 0 0 | |
| 66854 0.4835 4.5826 -1.1978 C 0 0 0 0 0 0 | |
| 66855 -0.2146 3.4359 -1.5493 C 0 0 0 0 0 0 | |
| 66856 0.3451 2.1784 -1.3096 C 0 0 0 0 0 0 | |
| 66857 1.7291 -4.0848 1.4742 H 0 0 0 0 0 0 | |
| 66858 1.7578 -1.2973 1.5296 H 0 0 0 0 0 0 | |
| 66859 0.2322 -0.4571 1.2485 H 0 0 0 0 0 0 | |
| 66860 -1.5625 -0.1760 -0.0202 H 0 0 0 0 0 0 | |
| 66861 -3.2407 -0.3596 -0.4178 H 0 0 0 0 0 0 | |
| 66862 -4.7338 -5.7894 -0.0597 H 0 0 0 0 0 0 | |
| 66863 -5.4659 -4.2514 -0.4752 H 0 0 0 0 0 0 | |
| 66864 4.1300 4.0404 0.5011 H 0 0 0 0 0 0 | |
| 66865 5.1715 1.8558 0.9364 H 0 0 0 0 0 0 | |
| 66866 3.9986 -0.2254 0.3506 H 0 0 0 0 0 0 | |
| 66867 2.2731 5.3855 -0.3409 H 0 0 0 0 0 0 | |
| 66868 0.0518 5.5645 -1.3823 H 0 0 0 0 0 0 | |
| 66869 -1.1965 3.5140 -2.0124 H 0 0 0 0 0 0 | |
| 66870 -0.2357 1.3067 -1.6069 H 0 0 0 0 0 0 | |
| 66871 1 2 2 0 0 0 | |
| 66872 1 6 1 0 0 0 | |
| 66873 2 3 1 0 0 0 | |
| 66874 2 12 1 0 0 0 | |
| 66875 3 4 2 0 0 0 | |
| 66876 4 5 1 0 0 0 | |
| 66877 4 7 1 0 0 0 | |
| 66878 5 6 2 0 0 0 | |
| 66879 5 9 1 0 0 0 | |
| 66880 6 11 1 0 0 0 | |
| 66881 7 8 1 0 0 0 | |
| 66882 8 9 2 0 0 0 | |
| 66883 8 24 1 0 0 0 | |
| 66884 9 10 1 0 0 0 | |
| 66885 10 13 1 0 0 0 | |
| 66886 10 25 1 0 0 0 | |
| 66887 10 26 1 0 0 0 | |
| 66888 11 27 1 0 0 0 | |
| 66889 11 28 1 0 0 0 | |
| 66890 12 29 1 0 0 0 | |
| 66891 12 30 1 0 0 0 | |
| 66892 13 14 1 0 0 0 | |
| 66893 14 15 2 0 0 0 | |
| 66894 14 19 1 0 0 0 | |
| 66895 15 16 1 0 0 0 | |
| 66896 15 23 1 0 0 0 | |
| 66897 16 17 2 0 0 0 | |
| 66898 16 20 1 0 0 0 | |
| 66899 17 18 1 0 0 0 | |
| 66900 17 31 1 0 0 0 | |
| 66901 18 19 2 0 0 0 | |
| 66902 18 32 1 0 0 0 | |
| 66903 19 33 1 0 0 0 | |
| 66904 20 21 2 0 0 0 | |
| 66905 20 34 1 0 0 0 | |
| 66906 21 22 1 0 0 0 | |
| 66907 21 35 1 0 0 0 | |
| 66908 22 23 2 0 0 0 | |
| 66909 22 36 1 0 0 0 | |
| 66910 23 37 1 0 0 0 | |
| 66911 M END | |
| 66912 > <Name> | |
| 66913 38-4 | |
| 66914 | |
| 66915 > <Family> | |
| 66916 N.1 | |
| 66917 | |
| 66918 > <PC_uM> | |
| 66919 19.000000 | |
| 66920 | |
| 66921 > <TG_uM> | |
| 66922 19.000000 | |
| 66923 | |
| 66924 > <RL_uM> | |
| 66925 23.000000 | |
| 66926 | |
| 66927 > <set> | |
| 66928 0 | |
| 66929 | |
| 66930 $$$$ | |
| 66931 38-5 | |
| 66932 Cerius2 12180216033D 1 1.00000 | |
| 66933 Structure written by MMmdl. | |
| 66934 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 66935 -3.4608 -3.4653 -0.0093 N 0 0 0 0 0 0 | |
| 66936 -3.5498 -4.8020 0.0748 C 0 0 0 0 0 0 | |
| 66937 -2.5418 -5.6407 0.3056 N 0 0 0 0 0 0 | |
| 66938 -1.3757 -5.0049 0.4607 C 0 0 0 0 0 0 | |
| 66939 -1.1430 -3.6400 0.4028 C 0 0 0 0 0 0 | |
| 66940 -2.2666 -2.8499 0.1442 C 0 0 0 0 0 0 | |
| 66941 -0.2134 -5.6683 0.7113 O 0 0 0 0 0 0 | |
| 66942 0.7646 -4.7349 0.8203 C 0 0 0 0 0 0 | |
| 66943 0.2587 -3.4608 0.6426 C 0 0 0 0 0 0 | |
| 66944 1.0344 -2.1914 0.7135 C 0 0 0 0 0 0 | |
| 66945 -2.2457 -1.4833 0.0299 N 0 0 0 0 0 0 | |
| 66946 -4.7875 -5.3470 -0.0927 N 0 0 0 0 0 0 | |
| 66947 1.4173 -1.5906 -0.9710 S 0 0 0 0 0 0 | |
| 66948 2.1480 -0.0132 -0.5706 C 0 0 0 0 0 0 | |
| 66949 1.5807 1.1539 -1.0943 C 0 0 0 0 0 0 | |
| 66950 2.1339 2.4161 -0.8161 C 0 0 0 0 0 0 | |
| 66951 3.2864 2.5032 -0.0020 C 0 0 0 0 0 0 | |
| 66952 3.8549 1.3268 0.5082 C 0 0 0 0 0 0 | |
| 66953 3.2928 0.0793 0.2228 C 0 0 0 0 0 0 | |
| 66954 3.8396 3.7636 0.2755 C 0 0 0 0 0 0 | |
| 66955 3.2635 4.9245 -0.2431 C 0 0 0 0 0 0 | |
| 66956 2.1291 4.8398 -1.0450 C 0 0 0 0 0 0 | |
| 66957 1.5674 3.5940 -1.3302 C 0 0 0 0 0 0 | |
| 66958 1.7569 -5.1178 1.0267 H 0 0 0 0 0 0 | |
| 66959 1.9702 -2.3566 1.2584 H 0 0 0 0 0 0 | |
| 66960 0.4660 -1.4307 1.2585 H 0 0 0 0 0 0 | |
| 66961 -1.3895 -0.9473 0.0467 H 0 0 0 0 0 0 | |
| 66962 -3.1083 -0.9977 -0.1850 H 0 0 0 0 0 0 | |
| 66963 -4.9080 -6.3476 -0.0385 H 0 0 0 0 0 0 | |
| 66964 -5.5772 -4.7435 -0.2684 H 0 0 0 0 0 0 | |
| 66965 0.6943 1.0854 -1.7245 H 0 0 0 0 0 0 | |
| 66966 4.7475 1.3702 1.1317 H 0 0 0 0 0 0 | |
| 66967 3.7707 -0.8130 0.6226 H 0 0 0 0 0 0 | |
| 66968 4.7281 3.8513 0.9001 H 0 0 0 0 0 0 | |
| 66969 3.7026 5.8955 -0.0204 H 0 0 0 0 0 0 | |
| 66970 1.6793 5.7446 -1.4503 H 0 0 0 0 0 0 | |
| 66971 0.6793 3.5503 -1.9599 H 0 0 0 0 0 0 | |
| 66972 1 2 2 0 0 0 | |
| 66973 1 6 1 0 0 0 | |
| 66974 2 3 1 0 0 0 | |
| 66975 2 12 1 0 0 0 | |
| 66976 3 4 2 0 0 0 | |
| 66977 4 5 1 0 0 0 | |
| 66978 4 7 1 0 0 0 | |
| 66979 5 6 2 0 0 0 | |
| 66980 5 9 1 0 0 0 | |
| 66981 6 11 1 0 0 0 | |
| 66982 7 8 1 0 0 0 | |
| 66983 8 9 2 0 0 0 | |
| 66984 8 24 1 0 0 0 | |
| 66985 9 10 1 0 0 0 | |
| 66986 10 13 1 0 0 0 | |
| 66987 10 25 1 0 0 0 | |
| 66988 10 26 1 0 0 0 | |
| 66989 11 27 1 0 0 0 | |
| 66990 11 28 1 0 0 0 | |
| 66991 12 29 1 0 0 0 | |
| 66992 12 30 1 0 0 0 | |
| 66993 13 14 1 0 0 0 | |
| 66994 14 15 2 0 0 0 | |
| 66995 14 19 1 0 0 0 | |
| 66996 15 16 1 0 0 0 | |
| 66997 15 31 1 0 0 0 | |
| 66998 16 17 2 0 0 0 | |
| 66999 16 23 1 0 0 0 | |
| 67000 17 18 1 0 0 0 | |
| 67001 17 20 1 0 0 0 | |
| 67002 18 19 2 0 0 0 | |
| 67003 18 32 1 0 0 0 | |
| 67004 19 33 1 0 0 0 | |
| 67005 20 21 2 0 0 0 | |
| 67006 20 34 1 0 0 0 | |
| 67007 21 22 1 0 0 0 | |
| 67008 21 35 1 0 0 0 | |
| 67009 22 23 2 0 0 0 | |
| 67010 22 36 1 0 0 0 | |
| 67011 23 37 1 0 0 0 | |
| 67012 M END | |
| 67013 > <Name> | |
| 67014 38-5 | |
| 67015 | |
| 67016 > <Family> | |
| 67017 N.1 | |
| 67018 | |
| 67019 > <PC_uM> | |
| 67020 0.650000 | |
| 67021 | |
| 67022 > <TG_uM> | |
| 67023 11.600000 | |
| 67024 | |
| 67025 > <RL_uM> | |
| 67026 12.300000 | |
| 67027 | |
| 67028 > <set> | |
| 67029 0 | |
| 67030 | |
| 67031 $$$$ | |
| 67032 38-6 | |
| 67033 Cerius2 12180216033D 1 1.00000 | |
| 67034 Structure written by MMmdl. | |
| 67035 38 41 0 0 0 0 0 0 0 0999 V2000 | |
| 67036 -3.8172 -3.1228 -0.0227 N 0 0 0 0 0 0 | |
| 67037 -3.6013 -4.1542 0.8085 C 0 0 0 0 0 0 | |
| 67038 -2.4387 -4.4730 1.3739 N 0 0 0 0 0 0 | |
| 67039 -1.4534 -3.6425 1.0163 C 0 0 0 0 0 0 | |
| 67040 -1.5347 -2.5528 0.1646 C 0 0 0 0 0 0 | |
| 67041 -2.8030 -2.2962 -0.3633 C 0 0 0 0 0 0 | |
| 67042 -0.1809 -3.7815 1.4784 O 0 0 0 0 0 0 | |
| 67043 0.5566 -2.7885 0.9217 C 0 0 0 0 0 0 | |
| 67044 -0.2144 -1.9995 0.0891 C 0 0 0 0 0 0 | |
| 67045 0.2257 -0.8142 -0.7122 C 0 0 0 0 0 0 | |
| 67046 -3.1015 -1.2562 -1.2057 N 0 0 0 0 0 0 | |
| 67047 -4.6726 -4.9448 1.0980 N 0 0 0 0 0 0 | |
| 67048 1.6672 -0.6334 -0.8823 N 0 0 0 0 0 0 | |
| 67049 2.3403 0.4016 -0.2325 C 0 0 0 0 0 0 | |
| 67050 2.0192 1.7812 -0.4007 C 0 0 0 0 0 0 | |
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| 67067 4.2006 3.0774 1.9169 H 0 0 0 0 0 0 | |
| 67068 4.7690 0.6963 2.1596 H 0 0 0 0 0 0 | |
| 67069 3.5993 -1.0071 0.8285 H 0 0 0 0 0 0 | |
| 67070 2.9003 4.8586 0.8612 H 0 0 0 0 0 0 | |
| 67071 1.2217 5.6088 -0.7722 H 0 0 0 0 0 0 | |
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| 67100 15 23 1 0 0 0 | |
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| 67104 17 32 1 0 0 0 | |
| 67105 18 19 2 0 0 0 | |
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| 67113 22 37 1 0 0 0 | |
| 67114 23 38 1 0 0 0 | |
| 67115 M END | |
| 67116 > <Name> | |
| 67117 38-6 | |
| 67118 | |
| 67119 > <Family> | |
| 67120 N.1 | |
| 67121 | |
| 67122 > <PC_uM> | |
| 67123 13.500000 | |
| 67124 | |
| 67125 > <TG_uM> | |
| 67126 37.000000 | |
| 67127 | |
| 67128 > <RL_uM> | |
| 67129 12.000000 | |
| 67130 | |
| 67131 > <set> | |
| 67132 0 | |
| 67133 | |
| 67134 $$$$ | |
| 67135 38-7 | |
| 67136 Cerius2 12180216033D 1 1.00000 | |
| 67137 Structure written by MMmdl. | |
| 67138 38 41 0 0 0 0 0 0 0 0999 V2000 | |
| 67139 -3.9242 -3.4569 0.0312 N 0 0 0 0 0 0 | |
| 67140 -3.8057 -4.7925 0.0903 C 0 0 0 0 0 0 | |
| 67141 -2.6641 -5.4740 0.1527 N 0 0 0 0 0 0 | |
| 67142 -1.5928 -4.6740 0.1581 C 0 0 0 0 0 0 | |
| 67143 -1.5710 -3.2891 0.1103 C 0 0 0 0 0 0 | |
| 67144 -2.8230 -2.6721 0.0351 C 0 0 0 0 0 0 | |
| 67145 -0.3230 -5.1612 0.2076 O 0 0 0 0 0 0 | |
| 67146 0.5146 -4.0947 0.1936 C 0 0 0 0 0 0 | |
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| 67148 0.3693 -1.5173 0.1232 C 0 0 0 0 0 0 | |
| 67149 -3.0235 -1.3179 -0.0435 N 0 0 0 0 0 0 | |
| 67150 -4.9622 -5.5129 0.0828 N 0 0 0 0 0 0 | |
| 67151 1.7555 -1.3630 0.5473 N 0 0 0 0 0 0 | |
| 67152 2.4631 -0.1776 0.4917 C 0 0 0 0 0 0 | |
| 67153 1.9527 1.0066 -0.0555 C 0 0 0 0 0 0 | |
| 67154 2.7186 2.1885 -0.1228 C 0 0 0 0 0 0 | |
| 67155 4.0434 2.1840 0.3635 C 0 0 0 0 0 0 | |
| 67156 4.5640 1.0005 0.8996 C 0 0 0 0 0 0 | |
| 67157 3.7835 -0.1597 0.9558 C 0 0 0 0 0 0 | |
| 67158 4.8088 3.3600 0.2971 C 0 0 0 0 0 0 | |
| 67159 4.2721 4.5292 -0.2439 C 0 0 0 0 0 0 | |
| 67160 2.9662 4.5363 -0.7248 C 0 0 0 0 0 0 | |
| 67161 2.1944 3.3742 -0.6651 C 0 0 0 0 0 0 | |
| 67162 1.5712 -4.3319 0.2194 H 0 0 0 0 0 0 | |
| 67163 -0.2504 -0.8829 0.7678 H 0 0 0 0 0 0 | |
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| 67171 5.5849 0.9652 1.2779 H 0 0 0 0 0 0 | |
| 67172 4.2277 -1.0626 1.3737 H 0 0 0 0 0 0 | |
| 67173 5.8334 3.3735 0.6677 H 0 0 0 0 0 0 | |
| 67174 4.8752 5.4343 -0.2898 H 0 0 0 0 0 0 | |
| 67175 2.5457 5.4471 -1.1476 H 0 0 0 0 0 0 | |
| 67176 1.1744 3.4021 -1.0475 H 0 0 0 0 0 0 | |
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| 67181 3 4 2 0 0 0 | |
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| 67217 23 38 1 0 0 0 | |
| 67218 M END | |
| 67219 > <Name> | |
| 67220 38-7 | |
| 67221 | |
| 67222 > <Family> | |
| 67223 N.1 | |
| 67224 | |
| 67225 > <PC_uM> | |
| 67226 41.000000 | |
| 67227 | |
| 67228 > <TG_uM> | |
| 67229 38.000000 | |
| 67230 | |
| 67231 > <RL_uM> | |
| 67232 36.500000 | |
| 67233 | |
| 67234 > <set> | |
| 67235 0 | |
| 67236 | |
| 67237 $$$$ | |
| 67238 38-8 | |
| 67239 Cerius2 12180216033D 1 1.00000 | |
| 67240 Structure written by MMmdl. | |
| 67241 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 67242 -3.8985 -3.2667 -0.2614 N 0 0 0 0 0 0 | |
| 67243 -3.8414 -4.5829 -0.0028 C 0 0 0 0 0 0 | |
| 67244 -2.7509 -5.2673 0.3372 N 0 0 0 0 0 0 | |
| 67245 -1.6633 -4.4924 0.4027 C 0 0 0 0 0 0 | |
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| 67248 -0.4372 -4.9835 0.7328 O 0 0 0 0 0 0 | |
| 67249 0.4311 -3.9416 0.7059 C 0 0 0 0 0 0 | |
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| 67251 0.3952 -1.4076 0.2249 C 0 0 0 0 0 0 | |
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| 67253 -5.0090 -5.2788 -0.0979 N 0 0 0 0 0 0 | |
| 67254 1.8000 -1.4299 0.5136 O 0 0 0 0 0 0 | |
| 67255 2.4758 -0.2439 0.4300 C 0 0 0 0 0 0 | |
| 67256 1.9292 0.9929 0.0817 C 0 0 0 0 0 0 | |
| 67257 2.7334 2.1480 0.0310 C 0 0 0 0 0 0 | |
| 67258 4.1106 2.0526 0.3364 C 0 0 0 0 0 0 | |
| 67259 4.6482 0.8062 0.6842 C 0 0 0 0 0 0 | |
| 67260 3.8360 -0.3292 0.7296 C 0 0 0 0 0 0 | |
| 67261 4.9107 3.2055 0.2854 C 0 0 0 0 0 0 | |
| 67262 4.3602 4.4397 -0.0629 C 0 0 0 0 0 0 | |
| 67263 3.0051 4.5362 -0.3642 C 0 0 0 0 0 0 | |
| 67264 2.1968 3.3987 -0.3177 C 0 0 0 0 0 0 | |
| 67265 1.4588 -4.1822 0.9506 H 0 0 0 0 0 0 | |
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| 67267 0.2406 -1.0627 -0.8050 H 0 0 0 0 0 0 | |
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| 67270 -5.0194 -6.2708 0.0875 H 0 0 0 0 0 0 | |
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| 67272 0.8733 1.0922 -0.1577 H 0 0 0 0 0 0 | |
| 67273 5.7062 0.7062 0.9238 H 0 0 0 0 0 0 | |
| 67274 4.2756 -1.2874 1.0025 H 0 0 0 0 0 0 | |
| 67275 5.9738 3.1506 0.5178 H 0 0 0 0 0 0 | |
| 67276 4.9913 5.3261 -0.0988 H 0 0 0 0 0 0 | |
| 67277 2.5742 5.4984 -0.6361 H 0 0 0 0 0 0 | |
| 67278 1.1384 3.4983 -0.5574 H 0 0 0 0 0 0 | |
| 67279 1 2 2 0 0 0 | |
| 67280 1 6 1 0 0 0 | |
| 67281 2 3 1 0 0 0 | |
| 67282 2 12 1 0 0 0 | |
| 67283 3 4 2 0 0 0 | |
| 67284 4 5 1 0 0 0 | |
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| 67319 M END | |
| 67320 > <Name> | |
| 67321 38-8 | |
| 67322 | |
| 67323 > <Family> | |
| 67324 N.1 | |
| 67325 | |
| 67326 > <PC_uM> | |
| 67327 14.000000 | |
| 67328 | |
| 67329 > <TG_uM> | |
| 67330 >42 | |
| 67331 | |
| 67332 > <RL_uM> | |
| 67333 60.300000 | |
| 67334 | |
| 67335 > <set> | |
| 67336 2 | |
| 67337 | |
| 67338 $$$$ | |
| 67339 38-9 | |
| 67340 Cerius2 12180216033D 1 1.00000 | |
| 67341 Structure written by MMmdl. | |
| 67342 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 67343 -4.8295 -2.2379 -2.1067 N 0 0 0 0 0 0 | |
| 67344 -4.9408 -3.3170 -1.3166 C 0 0 0 0 0 0 | |
| 67345 -4.0019 -3.7855 -0.4979 N 0 0 0 0 0 0 | |
| 67346 -2.8867 -3.0486 -0.5259 C 0 0 0 0 0 0 | |
| 67347 -2.6414 -1.9122 -1.2814 C 0 0 0 0 0 0 | |
| 67348 -3.6880 -1.5129 -2.1182 C 0 0 0 0 0 0 | |
| 67349 -1.7957 -3.3567 0.2270 O 0 0 0 0 0 0 | |
| 67350 -0.8509 -2.4216 -0.0385 C 0 0 0 0 0 0 | |
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| 67352 -0.5612 -0.3066 -1.4771 C 0 0 0 0 0 0 | |
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| 67354 -6.1227 -3.9934 -1.3629 N 0 0 0 0 0 0 | |
| 67355 0.4816 0.2243 -0.6116 N 0 0 0 0 0 0 | |
| 67356 1.3497 1.2493 -0.9479 C 0 0 0 0 0 0 | |
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| 67358 2.3057 2.8418 -2.5341 C 0 0 0 0 0 0 | |
| 67359 3.1867 3.3169 -1.5666 C 0 0 0 0 0 0 | |
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| 67361 2.2754 1.7252 0.0045 C 0 0 0 0 0 0 | |
| 67362 2.2275 1.1930 1.2803 O 0 0 0 0 0 0 | |
| 67363 3.3901 0.6342 1.7633 C 0 0 0 0 0 0 | |
| 67364 4.1936 -0.2237 1.0077 C 0 0 0 0 0 0 | |
| 67365 5.3402 -0.7810 1.5768 C 0 0 0 0 0 0 | |
| 67366 5.6752 -0.4924 2.9003 C 0 0 0 0 0 0 | |
| 67367 4.8602 0.3465 3.6604 C 0 0 0 0 0 0 | |
| 67368 3.7127 0.9038 3.0943 C 0 0 0 0 0 0 | |
| 67369 0.0886 -2.5424 0.4872 H 0 0 0 0 0 0 | |
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| 67376 0.4438 -0.0354 0.3726 H 0 0 0 0 0 0 | |
| 67377 0.7297 1.4846 -3.0162 H 0 0 0 0 0 0 | |
| 67378 2.3182 3.2688 -3.5358 H 0 0 0 0 0 0 | |
| 67379 3.8837 4.1178 -1.8061 H 0 0 0 0 0 0 | |
| 67380 3.8506 3.1404 0.4693 H 0 0 0 0 0 0 | |
| 67381 3.9348 -0.4718 -0.0191 H 0 0 0 0 0 0 | |
| 67382 5.9709 -1.4457 0.9887 H 0 0 0 0 0 0 | |
| 67383 6.5706 -0.9271 3.3421 H 0 0 0 0 0 0 | |
| 67384 5.1169 0.5644 4.6953 H 0 0 0 0 0 0 | |
| 67385 3.0759 1.5537 3.6910 H 0 0 0 0 0 0 | |
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| 67432 M END | |
| 67433 > <Name> | |
| 67434 38-9 | |
| 67435 | |
| 67436 > <Family> | |
| 67437 N.1 | |
| 67438 | |
| 67439 > <PC_uM> | |
| 67440 >12 | |
| 67441 | |
| 67442 > <TG_uM> | |
| 67443 >12 | |
| 67444 | |
| 67445 > <RL_uM> | |
| 67446 >12 | |
| 67447 | |
| 67448 > <set> | |
| 67449 2 | |
| 67450 | |
| 67451 $$$$ | |
| 67452 38-10 | |
| 67453 Cerius2 12180216033D 1 1.00000 | |
| 67454 Structure written by MMmdl. | |
| 67455 43 46 0 0 0 0 0 0 0 0999 V2000 | |
| 67456 -5.0882 -3.1973 0.4029 N 0 0 0 0 0 0 | |
| 67457 -5.1393 -4.5086 0.6833 C 0 0 0 0 0 0 | |
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| 67463 -0.8278 -4.2141 1.3777 C 0 0 0 0 0 0 | |
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| 67465 -0.6413 -1.6861 0.9157 C 0 0 0 0 0 0 | |
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| 67467 -6.3601 -5.1081 0.6010 N 0 0 0 0 0 0 | |
| 67468 0.6052 -1.5725 1.6637 N 0 0 0 0 0 0 | |
| 67469 1.4767 -0.5053 1.5789 C 0 0 0 0 0 0 | |
| 67470 1.3075 0.5660 0.6935 C 0 0 0 0 0 0 | |
| 67471 2.2407 1.6094 0.6262 C 0 0 0 0 0 0 | |
| 67472 3.3767 1.5802 1.4332 C 0 0 0 0 0 0 | |
| 67473 3.5603 0.5321 2.3286 C 0 0 0 0 0 0 | |
| 67474 2.6230 -0.5049 2.3878 C 0 0 0 0 0 0 | |
| 67475 4.3097 2.5903 1.4454 O 0 0 0 0 0 0 | |
| 67476 4.7935 3.0201 0.2304 C 0 0 0 0 0 0 | |
| 67477 5.2439 2.1414 -0.7584 C 0 0 0 0 0 0 | |
| 67478 5.7631 2.6475 -1.9513 C 0 0 0 0 0 0 | |
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| 67480 5.4173 4.9021 -1.1505 C 0 0 0 0 0 0 | |
| 67481 4.8975 4.3991 0.0430 C 0 0 0 0 0 0 | |
| 67482 0.1786 -4.5411 1.6097 H 0 0 0 0 0 0 | |
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| 67488 -7.1668 -4.5613 0.3386 H 0 0 0 0 0 0 | |
| 67489 0.7316 -2.2279 2.4324 H 0 0 0 0 0 0 | |
| 67490 0.4402 0.6223 0.0395 H 0 0 0 0 0 0 | |
| 67491 2.0637 2.4373 -0.0567 H 0 0 0 0 0 0 | |
| 67492 4.4328 0.5089 2.9775 H 0 0 0 0 0 0 | |
| 67493 2.7985 -1.3231 3.0856 H 0 0 0 0 0 0 | |
| 67494 5.2024 1.0649 -0.6095 H 0 0 0 0 0 0 | |
| 67495 6.1086 1.9656 -2.7263 H 0 0 0 0 0 0 | |
| 67496 6.2521 4.4192 -3.0792 H 0 0 0 0 0 0 | |
| 67497 5.4908 5.9776 -1.3014 H 0 0 0 0 0 0 | |
| 67498 4.5702 5.0844 0.8219 H 0 0 0 0 0 0 | |
| 67499 1 2 2 0 0 0 | |
| 67500 1 6 1 0 0 0 | |
| 67501 2 3 1 0 0 0 | |
| 67502 2 12 1 0 0 0 | |
| 67503 3 4 2 0 0 0 | |
| 67504 4 5 1 0 0 0 | |
| 67505 4 7 1 0 0 0 | |
| 67506 5 6 2 0 0 0 | |
| 67507 5 9 1 0 0 0 | |
| 67508 6 11 1 0 0 0 | |
| 67509 7 8 1 0 0 0 | |
| 67510 8 9 2 0 0 0 | |
| 67511 8 27 1 0 0 0 | |
| 67512 9 10 1 0 0 0 | |
| 67513 10 13 1 0 0 0 | |
| 67514 10 28 1 0 0 0 | |
| 67515 10 29 1 0 0 0 | |
| 67516 11 30 1 0 0 0 | |
| 67517 11 31 1 0 0 0 | |
| 67518 12 32 1 0 0 0 | |
| 67519 12 33 1 0 0 0 | |
| 67520 13 14 1 0 0 0 | |
| 67521 13 34 1 0 0 0 | |
| 67522 14 15 2 0 0 0 | |
| 67523 14 19 1 0 0 0 | |
| 67524 15 16 1 0 0 0 | |
| 67525 15 35 1 0 0 0 | |
| 67526 16 17 2 0 0 0 | |
| 67527 16 36 1 0 0 0 | |
| 67528 17 18 1 0 0 0 | |
| 67529 17 20 1 0 0 0 | |
| 67530 18 19 2 0 0 0 | |
| 67531 18 37 1 0 0 0 | |
| 67532 19 38 1 0 0 0 | |
| 67533 20 21 1 0 0 0 | |
| 67534 21 22 2 0 0 0 | |
| 67535 21 26 1 0 0 0 | |
| 67536 22 23 1 0 0 0 | |
| 67537 22 39 1 0 0 0 | |
| 67538 23 24 2 0 0 0 | |
| 67539 23 40 1 0 0 0 | |
| 67540 24 25 1 0 0 0 | |
| 67541 24 41 1 0 0 0 | |
| 67542 25 26 2 0 0 0 | |
| 67543 25 42 1 0 0 0 | |
| 67544 26 43 1 0 0 0 | |
| 67545 M END | |
| 67546 > <Name> | |
| 67547 38-10 | |
| 67548 | |
| 67549 > <Family> | |
| 67550 N.1 | |
| 67551 | |
| 67552 > <PC_uM> | |
| 67553 8.100000 | |
| 67554 | |
| 67555 > <TG_uM> | |
| 67556 32.400000 | |
| 67557 | |
| 67558 > <RL_uM> | |
| 67559 16.200000 | |
| 67560 | |
| 67561 > <set> | |
| 67562 1 | |
| 67563 | |
| 67564 $$$$ | |
| 67565 38-11 | |
| 67566 Cerius2 12180216033D 1 1.00000 | |
| 67567 Structure written by MMmdl. | |
| 67568 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 67569 -4.2921 -2.1016 0.9309 N 0 0 0 0 0 0 | |
| 67570 -4.1924 -3.4397 0.9214 C 0 0 0 0 0 0 | |
| 67571 -3.0624 -4.1397 0.9836 N 0 0 0 0 0 0 | |
| 67572 -1.9810 -3.3564 1.0527 C 0 0 0 0 0 0 | |
| 67573 -1.9385 -1.9706 1.0616 C 0 0 0 0 0 0 | |
| 67574 -3.1815 -1.3335 1.0053 C 0 0 0 0 0 0 | |
| 67575 -0.7217 -3.8659 1.1342 O 0 0 0 0 0 0 | |
| 67576 0.1307 -2.8139 1.1912 C 0 0 0 0 0 0 | |
| 67577 -0.5523 -1.6127 1.1329 C 0 0 0 0 0 0 | |
| 67578 0.0433 -0.2405 1.1679 C 0 0 0 0 0 0 | |
| 67579 -3.3682 0.0247 1.0275 N 0 0 0 0 0 0 | |
| 67580 -5.3575 -4.1419 0.8446 N 0 0 0 0 0 0 | |
| 67581 1.4112 -0.1296 0.6840 N 0 0 0 0 0 0 | |
| 67582 2.1841 1.0223 0.7256 C 0 0 0 0 0 0 | |
| 67583 1.7268 2.1961 1.3486 C 0 0 0 0 0 0 | |
| 67584 2.5208 3.3444 1.4275 C 0 0 0 0 0 0 | |
| 67585 3.7996 3.3448 0.8884 C 0 0 0 0 0 0 | |
| 67586 4.2833 2.1952 0.2691 C 0 0 0 0 0 0 | |
| 67587 3.4957 1.0283 0.1773 C 0 0 0 0 0 0 | |
| 67588 4.0708 -0.1487 -0.4992 C 0 0 0 0 0 0 | |
| 67589 3.6963 -0.4768 -1.8128 C 0 0 0 0 0 0 | |
| 67590 4.2361 -1.5953 -2.4522 C 0 0 0 0 0 0 | |
| 67591 5.1605 -2.3990 -1.7882 C 0 0 0 0 0 0 | |
| 67592 5.5470 -2.0850 -0.4867 C 0 0 0 0 0 0 | |
| 67593 5.0070 -0.9665 0.1530 C 0 0 0 0 0 0 | |
| 67594 1.1816 -3.0665 1.2673 H 0 0 0 0 0 0 | |
| 67595 -0.0077 0.1011 2.2095 H 0 0 0 0 0 0 | |
| 67596 -0.5775 0.4300 0.5639 H 0 0 0 0 0 0 | |
| 67597 -2.6182 0.6931 1.1201 H 0 0 0 0 0 0 | |
| 67598 -4.3149 0.3845 0.9835 H 0 0 0 0 0 0 | |
| 67599 -5.3370 -5.1509 0.8346 H 0 0 0 0 0 0 | |
| 67600 -6.2355 -3.6462 0.8019 H 0 0 0 0 0 0 | |
| 67601 1.7540 -0.9060 0.1237 H 0 0 0 0 0 0 | |
| 67602 0.7334 2.2457 1.7895 H 0 0 0 0 0 0 | |
| 67603 2.1340 4.2379 1.9148 H 0 0 0 0 0 0 | |
| 67604 4.4202 4.2367 0.9480 H 0 0 0 0 0 0 | |
| 67605 5.2884 2.2078 -0.1527 H 0 0 0 0 0 0 | |
| 67606 2.9739 0.1415 -2.3450 H 0 0 0 0 0 0 | |
| 67607 3.9331 -1.8386 -3.4691 H 0 0 0 0 0 0 | |
| 67608 5.5807 -3.2713 -2.2858 H 0 0 0 0 0 0 | |
| 67609 6.2688 -2.7121 0.0335 H 0 0 0 0 0 0 | |
| 67610 5.3167 -0.7371 1.1721 H 0 0 0 0 0 0 | |
| 67611 1 2 2 0 0 0 | |
| 67612 1 6 1 0 0 0 | |
| 67613 2 3 1 0 0 0 | |
| 67614 2 12 1 0 0 0 | |
| 67615 3 4 2 0 0 0 | |
| 67616 4 5 1 0 0 0 | |
| 67617 4 7 1 0 0 0 | |
| 67618 5 6 2 0 0 0 | |
| 67619 5 9 1 0 0 0 | |
| 67620 6 11 1 0 0 0 | |
| 67621 7 8 1 0 0 0 | |
| 67622 8 9 2 0 0 0 | |
| 67623 8 26 1 0 0 0 | |
| 67624 9 10 1 0 0 0 | |
| 67625 10 13 1 0 0 0 | |
| 67626 10 27 1 0 0 0 | |
| 67627 10 28 1 0 0 0 | |
| 67628 11 29 1 0 0 0 | |
| 67629 11 30 1 0 0 0 | |
| 67630 12 31 1 0 0 0 | |
| 67631 12 32 1 0 0 0 | |
| 67632 13 14 1 0 0 0 | |
| 67633 13 33 1 0 0 0 | |
| 67634 14 15 2 0 0 0 | |
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| 67636 15 16 1 0 0 0 | |
| 67637 15 34 1 0 0 0 | |
| 67638 16 17 2 0 0 0 | |
| 67639 16 35 1 0 0 0 | |
| 67640 17 18 1 0 0 0 | |
| 67641 17 36 1 0 0 0 | |
| 67642 18 19 2 0 0 0 | |
| 67643 18 37 1 0 0 0 | |
| 67644 19 20 1 0 0 0 | |
| 67645 20 21 2 0 0 0 | |
| 67646 20 25 1 0 0 0 | |
| 67647 21 22 1 0 0 0 | |
| 67648 21 38 1 0 0 0 | |
| 67649 22 23 2 0 0 0 | |
| 67650 22 39 1 0 0 0 | |
| 67651 23 24 1 0 0 0 | |
| 67652 23 40 1 0 0 0 | |
| 67653 24 25 2 0 0 0 | |
| 67654 24 41 1 0 0 0 | |
| 67655 25 42 1 0 0 0 | |
| 67656 M END | |
| 67657 > <Name> | |
| 67658 38-11 | |
| 67659 | |
| 67660 > <Family> | |
| 67661 N.1 | |
| 67662 | |
| 67663 > <PC_uM> | |
| 67664 7.700000 | |
| 67665 | |
| 67666 > <TG_uM> | |
| 67667 45.400000 | |
| 67668 | |
| 67669 > <RL_uM> | |
| 67670 137.000000 | |
| 67671 | |
| 67672 > <set> | |
| 67673 1 | |
| 67674 | |
| 67675 $$$$ | |
| 67676 38-12 | |
| 67677 Cerius2 12180216033D 1 1.00000 | |
| 67678 Structure written by MMmdl. | |
| 67679 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 67680 -3.9747 -3.5274 -0.0387 N 0 0 0 0 0 0 | |
| 67681 -3.7671 -4.6900 -0.6747 C 0 0 0 0 0 0 | |
| 67682 -2.6096 -5.1060 -1.1814 N 0 0 0 0 0 0 | |
| 67683 -1.6201 -4.2298 -0.9807 C 0 0 0 0 0 0 | |
| 67684 -1.6898 -3.0060 -0.3311 C 0 0 0 0 0 0 | |
| 67685 -2.9573 -2.6554 0.1454 C 0 0 0 0 0 0 | |
| 67686 -0.3544 -4.4551 -1.4268 O 0 0 0 0 0 0 | |
| 67687 0.3925 -3.3853 -1.0623 C 0 0 0 0 0 0 | |
| 67688 -0.3630 -2.4627 -0.3615 C 0 0 0 0 0 0 | |
| 67689 0.1343 -1.1654 0.2056 C 0 0 0 0 0 0 | |
| 67690 -3.2625 -1.4811 0.7836 N 0 0 0 0 0 0 | |
| 67691 -4.8420 -5.5156 -0.8138 N 0 0 0 0 0 0 | |
| 67692 1.4976 -1.1689 0.7733 N 0 0 0 0 0 0 | |
| 67693 2.4346 -0.1867 0.4858 C 0 0 0 0 0 0 | |
| 67694 2.0701 1.0968 0.0427 C 0 0 0 0 0 0 | |
| 67695 3.0185 2.1003 -0.2514 C 0 0 0 0 0 0 | |
| 67696 4.3910 1.8201 -0.0978 C 0 0 0 0 0 0 | |
| 67697 4.7726 0.5512 0.3475 C 0 0 0 0 0 0 | |
| 67698 3.8099 -0.4262 0.6339 C 0 0 0 0 0 0 | |
| 67699 5.3395 2.8145 -0.3898 C 0 0 0 0 0 0 | |
| 67700 4.9353 4.0763 -0.8277 C 0 0 0 0 0 0 | |
| 67701 3.5808 4.3575 -0.9780 C 0 0 0 0 0 0 | |
| 67702 2.6288 3.3771 -0.6911 C 0 0 0 0 0 0 | |
| 67703 1.7966 -2.1768 1.7941 C 0 0 0 0 0 0 | |
| 67704 1.4354 -3.4173 -1.3538 H 0 0 0 0 0 0 | |
| 67705 -0.5377 -0.8173 0.9958 H 0 0 0 0 0 0 | |
| 67706 0.0507 -0.4459 -0.6176 H 0 0 0 0 0 0 | |
| 67707 -2.6048 -0.7301 0.9278 H 0 0 0 0 0 0 | |
| 67708 -4.2216 -1.3253 1.0725 H 0 0 0 0 0 0 | |
| 67709 -4.7356 -6.4050 -1.2790 H 0 0 0 0 0 0 | |
| 67710 -5.7362 -5.2369 -0.4374 H 0 0 0 0 0 0 | |
| 67711 1.0178 1.3597 -0.0544 H 0 0 0 0 0 0 | |
| 67712 5.8256 0.3028 0.4757 H 0 0 0 0 0 0 | |
| 67713 4.1723 -1.3995 0.9610 H 0 0 0 0 0 0 | |
| 67714 6.4041 2.6123 -0.2766 H 0 0 0 0 0 0 | |
| 67715 5.6791 4.8393 -1.0507 H 0 0 0 0 0 0 | |
| 67716 3.2627 5.3413 -1.3190 H 0 0 0 0 0 0 | |
| 67717 1.5736 3.6190 -0.8153 H 0 0 0 0 0 0 | |
| 67718 2.2645 -1.7213 2.6744 H 0 0 0 0 0 0 | |
| 67719 2.4611 -2.9488 1.3922 H 0 0 0 0 0 0 | |
| 67720 0.8849 -2.6724 2.1463 H 0 0 0 0 0 0 | |
| 67721 1 2 2 0 0 0 | |
| 67722 1 6 1 0 0 0 | |
| 67723 2 3 1 0 0 0 | |
| 67724 2 12 1 0 0 0 | |
| 67725 3 4 2 0 0 0 | |
| 67726 4 5 1 0 0 0 | |
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| 67728 5 6 2 0 0 0 | |
| 67729 5 9 1 0 0 0 | |
| 67730 6 11 1 0 0 0 | |
| 67731 7 8 1 0 0 0 | |
| 67732 8 9 2 0 0 0 | |
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| 67734 9 10 1 0 0 0 | |
| 67735 10 13 1 0 0 0 | |
| 67736 10 26 1 0 0 0 | |
| 67737 10 27 1 0 0 0 | |
| 67738 11 28 1 0 0 0 | |
| 67739 11 29 1 0 0 0 | |
| 67740 12 30 1 0 0 0 | |
| 67741 12 31 1 0 0 0 | |
| 67742 13 14 1 0 0 0 | |
| 67743 13 24 1 0 0 0 | |
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| 67746 15 16 1 0 0 0 | |
| 67747 15 32 1 0 0 0 | |
| 67748 16 17 2 0 0 0 | |
| 67749 16 23 1 0 0 0 | |
| 67750 17 18 1 0 0 0 | |
| 67751 17 20 1 0 0 0 | |
| 67752 18 19 2 0 0 0 | |
| 67753 18 33 1 0 0 0 | |
| 67754 19 34 1 0 0 0 | |
| 67755 20 21 2 0 0 0 | |
| 67756 20 35 1 0 0 0 | |
| 67757 21 22 1 0 0 0 | |
| 67758 21 36 1 0 0 0 | |
| 67759 22 23 2 0 0 0 | |
| 67760 22 37 1 0 0 0 | |
| 67761 23 38 1 0 0 0 | |
| 67762 24 39 1 0 0 0 | |
| 67763 24 40 1 0 0 0 | |
| 67764 24 41 1 0 0 0 | |
| 67765 M END | |
| 67766 > <Name> | |
| 67767 38-12 | |
| 67768 | |
| 67769 > <Family> | |
| 67770 N.1 | |
| 67771 | |
| 67772 > <PC_uM> | |
| 67773 14.800000 | |
| 67774 | |
| 67775 > <TG_uM> | |
| 67776 23.600000 | |
| 67777 | |
| 67778 > <RL_uM> | |
| 67779 14.600000 | |
| 67780 | |
| 67781 > <set> | |
| 67782 2 | |
| 67783 | |
| 67784 $$$$ | |
| 67785 38-13 | |
| 67786 Cerius2 12180216033D 1 1.00000 | |
| 67787 Structure written by MMmdl. | |
| 67788 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 67789 -3.8997 -2.2266 -0.5305 N 0 0 0 0 0 0 | |
| 67790 -3.8510 -3.5045 -0.1233 C 0 0 0 0 0 0 | |
| 67791 -2.7969 -4.1139 0.4142 N 0 0 0 0 0 0 | |
| 67792 -1.7362 -3.3058 0.5121 C 0 0 0 0 0 0 | |
| 67793 -1.6458 -1.9782 0.1254 C 0 0 0 0 0 0 | |
| 67794 -2.8124 -1.4308 -0.4162 C 0 0 0 0 0 0 | |
| 67795 -0.5539 -3.7206 1.0430 O 0 0 0 0 0 0 | |
| 67796 0.2966 -2.6652 0.9974 C 0 0 0 0 0 0 | |
| 67797 -0.3070 -1.5605 0.4258 C 0 0 0 0 0 0 | |
| 67798 0.2937 -0.2059 0.1970 C 0 0 0 0 0 0 | |
| 67799 -2.9439 -0.1327 -0.8382 N 0 0 0 0 0 0 | |
| 67800 -4.9874 -4.2413 -0.2726 N 0 0 0 0 0 0 | |
| 67801 1.7453 -0.1221 0.2412 N 0 0 0 0 0 0 | |
| 67802 2.5379 1.0155 0.2221 C 0 0 0 0 0 0 | |
| 67803 2.1265 2.3576 0.0644 C 0 0 0 0 0 0 | |
| 67804 3.0565 3.4118 0.1166 C 0 0 0 0 0 0 | |
| 67805 4.4095 3.1623 0.3314 C 0 0 0 0 0 0 | |
| 67806 4.8356 1.8536 0.4946 C 0 0 0 0 0 0 | |
| 67807 3.9170 0.8016 0.4440 C 0 0 0 0 0 0 | |
| 67808 0.4930 2.8445 -0.2442 Cl 0 0 0 0 0 0 | |
| 67809 6.5034 1.5244 0.7662 Cl 0 0 0 0 0 0 | |
| 67810 1.2851 -2.8471 1.4012 H 0 0 0 0 0 0 | |
| 67811 -0.1315 0.4485 0.9669 H 0 0 0 0 0 0 | |
| 67812 -0.0353 0.1393 -0.7891 H 0 0 0 0 0 0 | |
| 67813 -2.2099 0.5562 -0.7691 H 0 0 0 0 0 0 | |
| 67814 -3.8386 0.1672 -1.2078 H 0 0 0 0 0 0 | |
| 67815 -5.0025 -5.2066 0.0218 H 0 0 0 0 0 0 | |
| 67816 -5.8093 -3.8142 -0.6736 H 0 0 0 0 0 0 | |
| 67817 2.2301 -1.0139 0.1621 H 0 0 0 0 0 0 | |
| 67818 2.7277 4.4416 -0.0141 H 0 0 0 0 0 0 | |
| 67819 5.1135 3.9896 0.3687 H 0 0 0 0 0 0 | |
| 67820 4.2846 -0.2139 0.5873 H 0 0 0 0 0 0 | |
| 67821 1 2 2 0 0 0 | |
| 67822 1 6 1 0 0 0 | |
| 67823 2 3 1 0 0 0 | |
| 67824 2 12 1 0 0 0 | |
| 67825 3 4 2 0 0 0 | |
| 67826 4 5 1 0 0 0 | |
| 67827 4 7 1 0 0 0 | |
| 67828 5 6 2 0 0 0 | |
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| 67830 6 11 1 0 0 0 | |
| 67831 7 8 1 0 0 0 | |
| 67832 8 9 2 0 0 0 | |
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| 67835 10 13 1 0 0 0 | |
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| 67837 10 24 1 0 0 0 | |
| 67838 11 25 1 0 0 0 | |
| 67839 11 26 1 0 0 0 | |
| 67840 12 27 1 0 0 0 | |
| 67841 12 28 1 0 0 0 | |
| 67842 13 14 1 0 0 0 | |
| 67843 13 29 1 0 0 0 | |
| 67844 14 15 2 0 0 0 | |
| 67845 14 19 1 0 0 0 | |
| 67846 15 16 1 0 0 0 | |
| 67847 15 20 1 0 0 0 | |
| 67848 16 17 2 0 0 0 | |
| 67849 16 30 1 0 0 0 | |
| 67850 17 18 1 0 0 0 | |
| 67851 17 31 1 0 0 0 | |
| 67852 18 19 2 0 0 0 | |
| 67853 18 21 1 0 0 0 | |
| 67854 19 32 1 0 0 0 | |
| 67855 M END | |
| 67856 > <Name> | |
| 67857 38-13 | |
| 67858 | |
| 67859 > <Family> | |
| 67860 N.1 | |
| 67861 | |
| 67862 > <PC_uM> | |
| 67863 50.900000 | |
| 67864 | |
| 67865 > <TG_uM> | |
| 67866 >47 | |
| 67867 | |
| 67868 > <RL_uM> | |
| 67869 71.900000 | |
| 67870 | |
| 67871 > <set> | |
| 67872 1 | |
| 67873 | |
| 67874 $$$$ | |
| 67875 38-14 | |
| 67876 Cerius2 12180216033D 1 1.00000 | |
| 67877 Structure written by MMmdl. | |
| 67878 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 67879 -3.6905 -2.3952 -0.0914 N 0 0 0 0 0 0 | |
| 67880 -3.4929 -3.5877 -0.6727 C 0 0 0 0 0 0 | |
| 67881 -2.3272 -4.0633 -1.1041 N 0 0 0 0 0 0 | |
| 67882 -1.3173 -3.2134 -0.8864 C 0 0 0 0 0 0 | |
| 67883 -1.3764 -1.9626 -0.2883 C 0 0 0 0 0 0 | |
| 67884 -2.6522 -1.5534 0.1123 C 0 0 0 0 0 0 | |
| 67885 -0.0385 -3.4979 -1.2546 O 0 0 0 0 0 0 | |
| 67886 0.7252 -2.4368 -0.8988 C 0 0 0 0 0 0 | |
| 67887 -0.0338 -1.4616 -0.2772 C 0 0 0 0 0 0 | |
| 67888 0.4734 -0.1534 0.2562 C 0 0 0 0 0 0 | |
| 67889 -2.9406 -0.3479 0.6989 N 0 0 0 0 0 0 | |
| 67890 -4.5888 -4.3827 -0.8335 N 0 0 0 0 0 0 | |
| 67891 1.8333 -0.1594 0.8355 N 0 0 0 0 0 0 | |
| 67892 2.8690 0.6298 0.3607 C 0 0 0 0 0 0 | |
| 67893 2.6479 1.8236 -0.3482 C 0 0 0 0 0 0 | |
| 67894 3.7050 2.6157 -0.8291 C 0 0 0 0 0 0 | |
| 67895 5.0251 2.2295 -0.6099 C 0 0 0 0 0 0 | |
| 67896 5.2769 1.0603 0.1010 C 0 0 0 0 0 0 | |
| 67897 4.2137 0.2805 0.5789 C 0 0 0 0 0 0 | |
| 67898 2.0540 -1.0686 1.9642 C 0 0 0 0 0 0 | |
| 67899 3.2998 4.0679 -1.6824 Cl 0 0 0 0 0 0 | |
| 67900 6.3732 3.1484 -1.1810 Cl 0 0 0 0 0 0 | |
| 67901 1.7776 -2.5126 -1.1387 H 0 0 0 0 0 0 | |
| 67902 -0.1997 0.2140 1.0384 H 0 0 0 0 0 0 | |
| 67903 0.3847 0.5530 -0.5762 H 0 0 0 0 0 0 | |
| 67904 -2.2583 0.3744 0.8681 H 0 0 0 0 0 0 | |
| 67905 -3.9028 -0.1489 0.9450 H 0 0 0 0 0 0 | |
| 67906 -4.4936 -5.2888 -1.2672 H 0 0 0 0 0 0 | |
| 67907 -5.4902 -4.0524 -0.5235 H 0 0 0 0 0 0 | |
| 67908 1.6380 2.1882 -0.5156 H 0 0 0 0 0 0 | |
| 67909 6.2985 0.7367 0.2924 H 0 0 0 0 0 0 | |
| 67910 4.4742 -0.6313 1.1153 H 0 0 0 0 0 0 | |
| 67911 2.5754 -0.5618 2.7841 H 0 0 0 0 0 0 | |
| 67912 2.6336 -1.9429 1.6470 H 0 0 0 0 0 0 | |
| 67913 1.1051 -1.4332 2.3727 H 0 0 0 0 0 0 | |
| 67914 1 2 2 0 0 0 | |
| 67915 1 6 1 0 0 0 | |
| 67916 2 3 1 0 0 0 | |
| 67917 2 12 1 0 0 0 | |
| 67918 3 4 2 0 0 0 | |
| 67919 4 5 1 0 0 0 | |
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| 67923 6 11 1 0 0 0 | |
| 67924 7 8 1 0 0 0 | |
| 67925 8 9 2 0 0 0 | |
| 67926 8 23 1 0 0 0 | |
| 67927 9 10 1 0 0 0 | |
| 67928 10 13 1 0 0 0 | |
| 67929 10 24 1 0 0 0 | |
| 67930 10 25 1 0 0 0 | |
| 67931 11 26 1 0 0 0 | |
| 67932 11 27 1 0 0 0 | |
| 67933 12 28 1 0 0 0 | |
| 67934 12 29 1 0 0 0 | |
| 67935 13 14 1 0 0 0 | |
| 67936 13 20 1 0 0 0 | |
| 67937 14 15 2 0 0 0 | |
| 67938 14 19 1 0 0 0 | |
| 67939 15 16 1 0 0 0 | |
| 67940 15 30 1 0 0 0 | |
| 67941 16 17 2 0 0 0 | |
| 67942 16 21 1 0 0 0 | |
| 67943 17 18 1 0 0 0 | |
| 67944 17 22 1 0 0 0 | |
| 67945 18 19 2 0 0 0 | |
| 67946 18 31 1 0 0 0 | |
| 67947 19 32 1 0 0 0 | |
| 67948 20 33 1 0 0 0 | |
| 67949 20 34 1 0 0 0 | |
| 67950 20 35 1 0 0 0 | |
| 67951 M END | |
| 67952 > <Name> | |
| 67953 38-14 | |
| 67954 | |
| 67955 > <Family> | |
| 67956 N.1 | |
| 67957 | |
| 67958 > <PC_uM> | |
| 67959 44.800000 | |
| 67960 | |
| 67961 > <TG_uM> | |
| 67962 >27 | |
| 67963 | |
| 67964 > <RL_uM> | |
| 67965 >27 | |
| 67966 | |
| 67967 > <set> | |
| 67968 1 | |
| 67969 | |
| 67970 $$$$ | |
| 67971 38-15 | |
| 67972 Cerius2 12180216033D 1 1.00000 | |
| 67973 Structure written by MMmdl. | |
| 67974 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 67975 -3.9838 -2.3918 -0.1032 N 0 0 0 0 0 0 | |
| 67976 -3.7867 -3.6052 -0.6410 C 0 0 0 0 0 0 | |
| 67977 -2.6209 -4.0952 -1.0541 N 0 0 0 0 0 0 | |
| 67978 -1.6109 -3.2407 -0.8617 C 0 0 0 0 0 0 | |
| 67979 -1.6687 -1.9709 -0.3055 C 0 0 0 0 0 0 | |
| 67980 -2.9456 -1.5430 0.0734 C 0 0 0 0 0 0 | |
| 67981 -0.3322 -3.5407 -1.2183 O 0 0 0 0 0 0 | |
| 67982 0.4344 -2.4730 -0.8888 C 0 0 0 0 0 0 | |
| 67983 -0.3220 -1.4771 -0.2980 C 0 0 0 0 0 0 | |
| 67984 0.1878 -0.1606 0.2121 C 0 0 0 0 0 0 | |
| 67985 -3.2386 -0.3147 0.6083 N 0 0 0 0 0 0 | |
| 67986 -4.8820 -4.4044 -0.7742 N 0 0 0 0 0 0 | |
| 67987 1.5423 -0.1642 0.8048 N 0 0 0 0 0 0 | |
| 67988 2.5797 0.6365 0.3520 C 0 0 0 0 0 0 | |
| 67989 2.3598 1.8318 -0.3484 C 0 0 0 0 0 0 | |
| 67990 3.4171 2.6444 -0.7951 C 0 0 0 0 0 0 | |
| 67991 4.7446 2.2830 -0.5525 C 0 0 0 0 0 0 | |
| 67992 4.9895 1.1001 0.1475 C 0 0 0 0 0 0 | |
| 67993 3.9232 0.2992 0.5891 C 0 0 0 0 0 0 | |
| 67994 1.7463 -1.0575 1.9507 C 0 0 0 0 0 0 | |
| 67995 2.9945 4.1004 -1.6376 Cl 0 0 0 0 0 0 | |
| 67996 6.0553 3.2787 -1.1045 Cl 0 0 0 0 0 0 | |
| 67997 6.5938 0.5528 0.5118 Cl 0 0 0 0 0 0 | |
| 67998 1.4890 -2.5631 -1.1194 H 0 0 0 0 0 0 | |
| 67999 -0.4894 0.2238 0.9823 H 0 0 0 0 0 0 | |
| 68000 0.1135 0.5304 -0.6342 H 0 0 0 0 0 0 | |
| 68001 -2.5619 0.4248 0.7222 H 0 0 0 0 0 0 | |
| 68002 -4.2045 -0.1044 0.8341 H 0 0 0 0 0 0 | |
| 68003 -4.7867 -5.3281 -1.1698 H 0 0 0 0 0 0 | |
| 68004 -5.7824 -4.0709 -0.4630 H 0 0 0 0 0 0 | |
| 68005 1.3480 2.1837 -0.5361 H 0 0 0 0 0 0 | |
| 68006 4.1689 -0.6202 1.1171 H 0 0 0 0 0 0 | |
| 68007 2.2608 -0.5401 2.7682 H 0 0 0 0 0 0 | |
| 68008 2.3286 -1.9373 1.6573 H 0 0 0 0 0 0 | |
| 68009 0.7907 -1.4111 2.3542 H 0 0 0 0 0 0 | |
| 68010 1 2 2 0 0 0 | |
| 68011 1 6 1 0 0 0 | |
| 68012 2 3 1 0 0 0 | |
| 68013 2 12 1 0 0 0 | |
| 68014 3 4 2 0 0 0 | |
| 68015 4 5 1 0 0 0 | |
| 68016 4 7 1 0 0 0 | |
| 68017 5 6 2 0 0 0 | |
| 68018 5 9 1 0 0 0 | |
| 68019 6 11 1 0 0 0 | |
| 68020 7 8 1 0 0 0 | |
| 68021 8 9 2 0 0 0 | |
| 68022 8 24 1 0 0 0 | |
| 68023 9 10 1 0 0 0 | |
| 68024 10 13 1 0 0 0 | |
| 68025 10 25 1 0 0 0 | |
| 68026 10 26 1 0 0 0 | |
| 68027 11 27 1 0 0 0 | |
| 68028 11 28 1 0 0 0 | |
| 68029 12 29 1 0 0 0 | |
| 68030 12 30 1 0 0 0 | |
| 68031 13 14 1 0 0 0 | |
| 68032 13 20 1 0 0 0 | |
| 68033 14 15 2 0 0 0 | |
| 68034 14 19 1 0 0 0 | |
| 68035 15 16 1 0 0 0 | |
| 68036 15 31 1 0 0 0 | |
| 68037 16 17 2 0 0 0 | |
| 68038 16 21 1 0 0 0 | |
| 68039 17 18 1 0 0 0 | |
| 68040 17 22 1 0 0 0 | |
| 68041 18 19 2 0 0 0 | |
| 68042 18 23 1 0 0 0 | |
| 68043 19 32 1 0 0 0 | |
| 68044 20 33 1 0 0 0 | |
| 68045 20 34 1 0 0 0 | |
| 68046 20 35 1 0 0 0 | |
| 68047 M END | |
| 68048 > <Name> | |
| 68049 38-15 | |
| 68050 | |
| 68051 > <Family> | |
| 68052 N.1 | |
| 68053 | |
| 68054 > <PC_uM> | |
| 68055 284.000000 | |
| 68056 | |
| 68057 > <TG_uM> | |
| 68058 21.500000 | |
| 68059 | |
| 68060 > <RL_uM> | |
| 68061 34.300000 | |
| 68062 | |
| 68063 > <set> | |
| 68064 0 | |
| 68065 | |
| 68066 $$$$ | |
| 68067 38-16 | |
| 68068 Cerius2 12180216033D 1 1.00000 | |
| 68069 Structure written by MMmdl. | |
| 68070 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 68071 -4.1499 -2.8878 -0.1798 N 0 0 0 0 0 0 | |
| 68072 -4.0875 -4.1749 0.1957 C 0 0 0 0 0 0 | |
| 68073 -3.0098 -4.8019 0.6615 N 0 0 0 0 0 0 | |
| 68074 -1.9403 -4.0016 0.7203 C 0 0 0 0 0 0 | |
| 68075 -1.8627 -2.6658 0.3593 C 0 0 0 0 0 0 | |
| 68076 -3.0530 -2.1006 -0.1070 C 0 0 0 0 0 0 | |
| 68077 -0.7332 -4.4346 1.1760 O 0 0 0 0 0 0 | |
| 68078 0.1200 -3.3825 1.1081 C 0 0 0 0 0 0 | |
| 68079 -0.5073 -2.2615 0.5969 C 0 0 0 0 0 0 | |
| 68080 0.0895 -0.9080 0.3674 C 0 0 0 0 0 0 | |
| 68081 -3.1979 -0.7929 -0.4934 N 0 0 0 0 0 0 | |
| 68082 -5.2352 -4.9017 0.0920 N 0 0 0 0 0 0 | |
| 68083 1.5452 -0.8289 0.3582 N 0 0 0 0 0 0 | |
| 68084 2.2619 0.3479 0.2753 C 0 0 0 0 0 0 | |
| 68085 1.6744 1.6153 0.2659 C 0 0 0 0 0 0 | |
| 68086 2.4569 2.7771 0.2145 C 0 0 0 0 0 0 | |
| 68087 3.8486 2.7001 0.1819 C 0 0 0 0 0 0 | |
| 68088 4.4512 1.4465 0.2051 C 0 0 0 0 0 0 | |
| 68089 3.6618 0.2881 0.2561 C 0 0 0 0 0 0 | |
| 68090 4.4933 3.9041 0.1323 O 0 0 0 0 0 0 | |
| 68091 5.9193 3.8665 0.0925 C 0 0 0 0 0 0 | |
| 68092 1.1283 -3.5780 1.4521 H 0 0 0 0 0 0 | |
| 68093 -0.3040 -0.2513 1.1538 H 0 0 0 0 0 0 | |
| 68094 -0.2734 -0.5299 -0.5958 H 0 0 0 0 0 0 | |
| 68095 -2.4552 -0.1109 -0.4522 H 0 0 0 0 0 0 | |
| 68096 -4.1089 -0.4789 -0.8080 H 0 0 0 0 0 0 | |
| 68097 -5.2411 -5.8732 0.3654 H 0 0 0 0 0 0 | |
| 68098 -6.0751 -4.4603 -0.2523 H 0 0 0 0 0 0 | |
| 68099 2.0461 -1.7004 0.1974 H 0 0 0 0 0 0 | |
| 68100 0.5937 1.7358 0.2926 H 0 0 0 0 0 0 | |
| 68101 1.9643 3.7480 0.2023 H 0 0 0 0 0 0 | |
| 68102 5.5306 1.3234 0.1882 H 0 0 0 0 0 0 | |
| 68103 4.1649 -0.6783 0.2812 H 0 0 0 0 0 0 | |
| 68104 6.2779 4.8994 0.0486 H 0 0 0 0 0 0 | |
| 68105 6.2747 3.3508 -0.8057 H 0 0 0 0 0 0 | |
| 68106 6.3257 3.4099 1.0009 H 0 0 0 0 0 0 | |
| 68107 1 2 2 0 0 0 | |
| 68108 1 6 1 0 0 0 | |
| 68109 2 3 1 0 0 0 | |
| 68110 2 12 1 0 0 0 | |
| 68111 3 4 2 0 0 0 | |
| 68112 4 5 1 0 0 0 | |
| 68113 4 7 1 0 0 0 | |
| 68114 5 6 2 0 0 0 | |
| 68115 5 9 1 0 0 0 | |
| 68116 6 11 1 0 0 0 | |
| 68117 7 8 1 0 0 0 | |
| 68118 8 9 2 0 0 0 | |
| 68119 8 22 1 0 0 0 | |
| 68120 9 10 1 0 0 0 | |
| 68121 10 13 1 0 0 0 | |
| 68122 10 23 1 0 0 0 | |
| 68123 10 24 1 0 0 0 | |
| 68124 11 25 1 0 0 0 | |
| 68125 11 26 1 0 0 0 | |
| 68126 12 27 1 0 0 0 | |
| 68127 12 28 1 0 0 0 | |
| 68128 13 14 1 0 0 0 | |
| 68129 13 29 1 0 0 0 | |
| 68130 14 15 2 0 0 0 | |
| 68131 14 19 1 0 0 0 | |
| 68132 15 16 1 0 0 0 | |
| 68133 15 30 1 0 0 0 | |
| 68134 16 17 2 0 0 0 | |
| 68135 16 31 1 0 0 0 | |
| 68136 17 18 1 0 0 0 | |
| 68137 17 20 1 0 0 0 | |
| 68138 18 19 2 0 0 0 | |
| 68139 18 32 1 0 0 0 | |
| 68140 19 33 1 0 0 0 | |
| 68141 20 21 1 0 0 0 | |
| 68142 21 34 1 0 0 0 | |
| 68143 21 35 1 0 0 0 | |
| 68144 21 36 1 0 0 0 | |
| 68145 M END | |
| 68146 > <Name> | |
| 68147 38-16 | |
| 68148 | |
| 68149 > <Family> | |
| 68150 N.1 | |
| 68151 | |
| 68152 > <PC_uM> | |
| 68153 >31.3 | |
| 68154 | |
| 68155 > <TG_uM> | |
| 68156 >31.3 | |
| 68157 | |
| 68158 > <RL_uM> | |
| 68159 >31.3 | |
| 68160 | |
| 68161 > <set> | |
| 68162 0 | |
| 68163 | |
| 68164 $$$$ | |
| 68165 38-17 | |
| 68166 Cerius2 12180216033D 1 1.00000 | |
| 68167 Structure written by MMmdl. | |
| 68168 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 68169 -4.1160 -2.4164 0.0712 N 0 0 0 0 0 0 | |
| 68170 -3.8884 -3.7256 -0.1122 C 0 0 0 0 0 0 | |
| 68171 -2.7403 -4.2702 -0.5061 N 0 0 0 0 0 0 | |
| 68172 -1.7884 -3.3561 -0.7198 C 0 0 0 0 0 0 | |
| 68173 -1.8870 -1.9800 -0.5757 C 0 0 0 0 0 0 | |
| 68174 -3.1337 -1.5129 -0.1476 C 0 0 0 0 0 0 | |
| 68175 -0.5362 -3.6989 -1.1284 O 0 0 0 0 0 0 | |
| 68176 0.1714 -2.5499 -1.2524 C 0 0 0 0 0 0 | |
| 68177 -0.6036 -1.4503 -0.9323 C 0 0 0 0 0 0 | |
| 68178 -0.1440 -0.0242 -0.9770 C 0 0 0 0 0 0 | |
| 68179 -3.4455 -0.1974 0.0794 N 0 0 0 0 0 0 | |
| 68180 -4.9293 -4.5706 0.1300 N 0 0 0 0 0 0 | |
| 68181 0.6996 0.4277 0.1414 N 0 0 0 0 0 0 | |
| 68182 1.8639 1.1622 -0.0859 C 0 0 0 0 0 0 | |
| 68183 1.9454 2.2066 -1.0446 C 0 0 0 0 0 0 | |
| 68184 3.1521 2.8914 -1.2376 C 0 0 0 0 0 0 | |
| 68185 4.2805 2.5669 -0.4835 C 0 0 0 0 0 0 | |
| 68186 4.2245 1.5600 0.4744 C 0 0 0 0 0 0 | |
| 68187 3.0244 0.8708 0.6665 C 0 0 0 0 0 0 | |
| 68188 0.3227 0.0638 1.5041 C 0 0 0 0 0 0 | |
| 68189 0.7850 2.5224 -1.7123 O 0 0 0 0 0 0 | |
| 68190 0.8359 3.5718 -2.6762 C 0 0 0 0 0 0 | |
| 68191 5.3960 1.3423 1.1458 O 0 0 0 0 0 0 | |
| 68192 5.3872 0.3266 2.1477 C 0 0 0 0 0 0 | |
| 68193 1.1995 -2.6627 -1.5744 H 0 0 0 0 0 0 | |
| 68194 -1.0041 0.6470 -1.0614 H 0 0 0 0 0 0 | |
| 68195 0.4033 0.0755 -1.9250 H 0 0 0 0 0 0 | |
| 68196 -2.7822 0.5584 -0.0014 H 0 0 0 0 0 0 | |
| 68197 -4.3801 0.0292 0.3993 H 0 0 0 0 0 0 | |
| 68198 -4.8086 -5.5650 0.0064 H 0 0 0 0 0 0 | |
| 68199 -5.8160 -4.1951 0.4327 H 0 0 0 0 0 0 | |
| 68200 3.2510 3.6958 -1.9614 H 0 0 0 0 0 0 | |
| 68201 5.2073 3.1147 -0.6475 H 0 0 0 0 0 0 | |
| 68202 2.9764 0.0649 1.3935 H 0 0 0 0 0 0 | |
| 68203 0.6097 0.8425 2.2201 H 0 0 0 0 0 0 | |
| 68204 0.7959 -0.8790 1.7972 H 0 0 0 0 0 0 | |
| 68205 -0.7617 -0.0553 1.5932 H 0 0 0 0 0 0 | |
| 68206 -0.1633 3.6709 -3.1111 H 0 0 0 0 0 0 | |
| 68207 1.5290 3.3277 -3.4878 H 0 0 0 0 0 0 | |
| 68208 1.0898 4.5268 -2.2049 H 0 0 0 0 0 0 | |
| 68209 6.3859 0.2903 2.5931 H 0 0 0 0 0 0 | |
| 68210 5.1809 -0.6553 1.7091 H 0 0 0 0 0 0 | |
| 68211 4.6747 0.5652 2.9441 H 0 0 0 0 0 0 | |
| 68212 1 2 2 0 0 0 | |
| 68213 1 6 1 0 0 0 | |
| 68214 2 3 1 0 0 0 | |
| 68215 2 12 1 0 0 0 | |
| 68216 3 4 2 0 0 0 | |
| 68217 4 5 1 0 0 0 | |
| 68218 4 7 1 0 0 0 | |
| 68219 5 6 2 0 0 0 | |
| 68220 5 9 1 0 0 0 | |
| 68221 6 11 1 0 0 0 | |
| 68222 7 8 1 0 0 0 | |
| 68223 8 9 2 0 0 0 | |
| 68224 8 25 1 0 0 0 | |
| 68225 9 10 1 0 0 0 | |
| 68226 10 13 1 0 0 0 | |
| 68227 10 26 1 0 0 0 | |
| 68228 10 27 1 0 0 0 | |
| 68229 11 28 1 0 0 0 | |
| 68230 11 29 1 0 0 0 | |
| 68231 12 30 1 0 0 0 | |
| 68232 12 31 1 0 0 0 | |
| 68233 13 14 1 0 0 0 | |
| 68234 13 20 1 0 0 0 | |
| 68235 14 15 2 0 0 0 | |
| 68236 14 19 1 0 0 0 | |
| 68237 15 16 1 0 0 0 | |
| 68238 15 21 1 0 0 0 | |
| 68239 16 17 2 0 0 0 | |
| 68240 16 32 1 0 0 0 | |
| 68241 17 18 1 0 0 0 | |
| 68242 17 33 1 0 0 0 | |
| 68243 18 19 2 0 0 0 | |
| 68244 18 23 1 0 0 0 | |
| 68245 19 34 1 0 0 0 | |
| 68246 20 35 1 0 0 0 | |
| 68247 20 36 1 0 0 0 | |
| 68248 20 37 1 0 0 0 | |
| 68249 21 22 1 0 0 0 | |
| 68250 22 38 1 0 0 0 | |
| 68251 22 39 1 0 0 0 | |
| 68252 22 40 1 0 0 0 | |
| 68253 23 24 1 0 0 0 | |
| 68254 24 41 1 0 0 0 | |
| 68255 24 42 1 0 0 0 | |
| 68256 24 43 1 0 0 0 | |
| 68257 M END | |
| 68258 > <Name> | |
| 68259 38-17 | |
| 68260 | |
| 68261 > <Family> | |
| 68262 N.1 | |
| 68263 | |
| 68264 > <PC_uM> | |
| 68265 >27 | |
| 68266 | |
| 68267 > <TG_uM> | |
| 68268 >27 | |
| 68269 | |
| 68270 > <RL_uM> | |
| 68271 >27 | |
| 68272 | |
| 68273 > <set> | |
| 68274 0 | |
| 68275 | |
| 68276 $$$$ | |
| 68277 39-3a | |
| 68278 Cerius2 12180216033D 1 1.00000 | |
| 68279 Structure written by MMmdl. | |
| 68280 53 55 0 0 0 0 0 0 0 0999 V2000 | |
| 68281 -6.3428 -3.0905 -0.1332 N 0 0 0 0 0 0 | |
| 68282 -6.5604 -4.3946 0.0958 C 0 0 0 0 0 0 | |
| 68283 -5.6573 -5.2751 0.5333 N 0 0 0 0 0 0 | |
| 68284 -4.4519 -4.7268 0.7424 C 0 0 0 0 0 0 | |
| 68285 -4.0947 -3.4006 0.5517 C 0 0 0 0 0 0 | |
| 68286 -5.1171 -2.5590 0.0834 C 0 0 0 0 0 0 | |
| 68287 -3.3540 -5.4084 1.1884 N 0 0 0 0 0 0 | |
| 68288 -2.2914 -4.5468 1.2933 C 0 0 0 0 0 0 | |
| 68289 -2.7052 -3.2801 0.9130 C 0 0 0 0 0 0 | |
| 68290 -1.8865 -2.0191 0.8747 C 0 0 0 0 0 0 | |
| 68291 0.2877 -0.8408 1.3781 C 0 0 0 0 0 0 | |
| 68292 -4.9637 -1.2205 -0.1764 N 0 0 0 0 0 0 | |
| 68293 -7.8189 -4.8607 -0.1409 N 0 0 0 0 0 0 | |
| 68294 1.1322 -0.5471 0.2998 C 0 0 0 0 0 0 | |
| 68295 1.8216 0.6691 0.2461 C 0 0 0 0 0 0 | |
| 68296 1.6636 1.6142 1.2672 C 0 0 0 0 0 0 | |
| 68297 0.8237 1.3196 2.3489 C 0 0 0 0 0 0 | |
| 68298 0.1371 0.1035 2.4013 C 0 0 0 0 0 0 | |
| 68299 -0.4641 -2.1511 1.4300 C 0 0 0 0 0 0 | |
| 68300 2.3862 2.9206 1.2620 C 0 0 0 0 0 0 | |
| 68301 2.6052 3.5114 2.3175 O 0 0 0 0 0 0 | |
| 68302 2.7622 3.4149 0.0346 N 0 0 0 0 0 0 | |
| 68303 3.4099 4.7198 -0.1293 C 0 0 0 0 0 0 | |
| 68304 2.4015 5.8249 -0.4983 C 0 0 0 0 0 0 | |
| 68305 4.5077 4.6483 -1.1965 C 0 0 0 0 0 0 | |
| 68306 1.1375 5.3813 -0.6888 O 0 0 0 0 0 0 | |
| 68307 2.6693 7.0124 -0.6447 O 0 0 0 0 0 0 | |
| 68308 5.6632 3.7379 -0.7763 C 0 0 0 0 0 0 | |
| 68309 6.7675 3.7275 -1.8015 C 0 0 0 0 0 0 | |
| 68310 7.8145 2.9781 -1.3921 O 0 0 0 0 0 0 | |
| 68311 6.7774 4.2967 -2.8828 O 0 0 0 0 0 0 | |
| 68312 -3.3387 -6.3969 1.4054 H 0 0 0 0 0 0 | |
| 68313 -1.3334 -4.9202 1.6351 H 0 0 0 0 0 0 | |
| 68314 -2.4208 -1.2472 1.4438 H 0 0 0 0 0 0 | |
| 68315 -1.8391 -1.6706 -0.1653 H 0 0 0 0 0 0 | |
| 68316 -4.0827 -0.7407 -0.0590 H 0 0 0 0 0 0 | |
| 68317 -5.7581 -0.6919 -0.5159 H 0 0 0 0 0 0 | |
| 68318 -8.0298 -5.8342 0.0209 H 0 0 0 0 0 0 | |
| 68319 -8.5313 -4.2267 -0.4708 H 0 0 0 0 0 0 | |
| 68320 1.2671 -1.2677 -0.5064 H 0 0 0 0 0 0 | |
| 68321 2.4918 0.8474 -0.5912 H 0 0 0 0 0 0 | |
| 68322 0.6924 2.0376 3.1565 H 0 0 0 0 0 0 | |
| 68323 -0.5161 -0.1013 3.2490 H 0 0 0 0 0 0 | |
| 68324 0.0955 -2.9110 0.8690 H 0 0 0 0 0 0 | |
| 68325 -0.4895 -2.5051 2.4692 H 0 0 0 0 0 0 | |
| 68326 2.3980 2.9789 -0.8061 H 0 0 0 0 0 0 | |
| 68327 3.8400 5.0161 0.8349 H 0 0 0 0 0 0 | |
| 68328 4.8981 5.6552 -1.3941 H 0 0 0 0 0 0 | |
| 68329 4.0860 4.2956 -2.1472 H 0 0 0 0 0 0 | |
| 68330 0.6051 6.1772 -0.9264 H 0 0 0 0 0 0 | |
| 68331 5.3112 2.7083 -0.6516 H 0 0 0 0 0 0 | |
| 68332 6.0830 4.0904 0.1726 H 0 0 0 0 0 0 | |
| 68333 8.4825 3.0259 -2.1184 H 0 0 0 0 0 0 | |
| 68334 1 2 2 0 0 0 | |
| 68335 1 6 1 0 0 0 | |
| 68336 2 3 1 0 0 0 | |
| 68337 2 13 1 0 0 0 | |
| 68338 3 4 2 0 0 0 | |
| 68339 4 5 1 0 0 0 | |
| 68340 4 7 1 0 0 0 | |
| 68341 5 6 2 0 0 0 | |
| 68342 5 9 1 0 0 0 | |
| 68343 6 12 1 0 0 0 | |
| 68344 7 8 1 0 0 0 | |
| 68345 7 32 1 0 0 0 | |
| 68346 8 9 2 0 0 0 | |
| 68347 8 33 1 0 0 0 | |
| 68348 9 10 1 0 0 0 | |
| 68349 10 19 1 0 0 0 | |
| 68350 10 34 1 0 0 0 | |
| 68351 10 35 1 0 0 0 | |
| 68352 11 14 2 0 0 0 | |
| 68353 11 18 1 0 0 0 | |
| 68354 11 19 1 0 0 0 | |
| 68355 12 36 1 0 0 0 | |
| 68356 12 37 1 0 0 0 | |
| 68357 13 38 1 0 0 0 | |
| 68358 13 39 1 0 0 0 | |
| 68359 14 15 1 0 0 0 | |
| 68360 14 40 1 0 0 0 | |
| 68361 15 16 2 0 0 0 | |
| 68362 15 41 1 0 0 0 | |
| 68363 16 17 1 0 0 0 | |
| 68364 16 20 1 0 0 0 | |
| 68365 17 18 2 0 0 0 | |
| 68366 17 42 1 0 0 0 | |
| 68367 18 43 1 0 0 0 | |
| 68368 19 44 1 0 0 0 | |
| 68369 19 45 1 0 0 0 | |
| 68370 20 21 2 0 0 0 | |
| 68371 20 22 1 0 0 0 | |
| 68372 22 23 1 0 0 0 | |
| 68373 22 46 1 0 0 0 | |
| 68374 23 24 1 0 0 0 | |
| 68375 23 25 1 0 0 0 | |
| 68376 23 47 1 0 0 0 | |
| 68377 24 26 1 0 0 0 | |
| 68378 24 27 2 0 0 0 | |
| 68379 25 28 1 0 0 0 | |
| 68380 25 48 1 0 0 0 | |
| 68381 25 49 1 0 0 0 | |
| 68382 26 50 1 0 0 0 | |
| 68383 28 29 1 0 0 0 | |
| 68384 28 51 1 0 0 0 | |
| 68385 28 52 1 0 0 0 | |
| 68386 29 30 1 0 0 0 | |
| 68387 29 31 2 0 0 0 | |
| 68388 30 53 1 0 0 0 | |
| 68389 M END | |
| 68390 > <Name> | |
| 68391 39-3a | |
| 68392 | |
| 68393 > <Family> | |
| 68394 N.1 | |
| 68395 | |
| 68396 > <PC_uM> | |
| 68397 1.200000 | |
| 68398 | |
| 68399 > <TG_uM> | |
| 68400 1.200000 | |
| 68401 | |
| 68402 > <RL_uM> | |
| 68403 N/A | |
| 68404 | |
| 68405 > <set> | |
| 68406 1 | |
| 68407 | |
| 68408 $$$$ | |
| 68409 39-3b | |
| 68410 Cerius2 12180216033D 1 1.00000 | |
| 68411 Structure written by MMmdl. | |
| 68412 63 66 0 0 0 0 0 0 0 0999 V2000 | |
| 68413 -6.0539 -0.5762 -0.7905 N 0 0 0 0 0 0 | |
| 68414 -6.3301 -1.8832 -0.8188 C 0 0 0 0 0 0 | |
| 68415 -5.4692 -2.8655 -0.5693 N 0 0 0 0 0 0 | |
| 68416 -4.2236 -2.4554 -0.2568 C 0 0 0 0 0 0 | |
| 68417 -3.8190 -1.1229 -0.2111 C 0 0 0 0 0 0 | |
| 68418 -4.8056 -0.1613 -0.4936 C 0 0 0 0 0 0 | |
| 68419 -3.1288 -3.2699 0.0433 N 0 0 0 0 0 0 | |
| 68420 -2.0503 -2.4254 0.2642 C 0 0 0 0 0 0 | |
| 68421 -2.4288 -1.1033 0.1263 C 0 0 0 0 0 0 | |
| 68422 -1.5682 0.1191 0.2929 C 0 0 0 0 0 0 | |
| 68423 0.6743 1.1257 0.8567 C 0 0 0 0 0 0 | |
| 68424 -4.5924 1.1943 -0.4954 N 0 0 0 0 0 0 | |
| 68425 -7.6072 -2.2395 -1.1318 N 0 0 0 0 0 0 | |
| 68426 1.4480 1.6100 -0.2058 C 0 0 0 0 0 0 | |
| 68427 2.1734 2.7987 -0.0741 C 0 0 0 0 0 0 | |
| 68428 2.1224 3.5264 1.1213 C 0 0 0 0 0 0 | |
| 68429 1.3537 3.0409 2.1867 C 0 0 0 0 0 0 | |
| 68430 0.6309 1.8520 2.0534 C 0 0 0 0 0 0 | |
| 68431 -0.1182 -0.1529 0.7079 C 0 0 0 0 0 0 | |
| 68432 2.8894 4.7925 1.3134 C 0 0 0 0 0 0 | |
| 68433 3.2151 5.1546 2.4419 O 0 0 0 0 0 0 | |
| 68434 3.1823 5.5144 0.1799 N 0 0 0 0 0 0 | |
| 68435 3.8714 6.8077 0.2189 C 0 0 0 0 0 0 | |
| 68436 2.8862 7.9921 0.1847 C 0 0 0 0 0 0 | |
| 68437 4.8611 6.9274 -0.9458 C 0 0 0 0 0 0 | |
| 68438 1.5895 7.6320 0.0452 O 0 0 0 0 0 0 | |
| 68439 3.1957 9.1767 0.2507 O 0 0 0 0 0 0 | |
| 68440 6.0053 5.9174 -0.8377 C 0 0 0 0 0 0 | |
| 68441 7.0095 6.0896 -1.9481 C 0 0 0 0 0 0 | |
| 68442 8.0502 5.2394 -1.8091 O 0 0 0 0 0 0 | |
| 68443 6.9496 6.8734 -2.8837 O 0 0 0 0 0 0 | |
| 68444 -3.0791 -4.7067 0.1208 C 0 0 0 0 0 0 | |
| 68445 -4.2471 -5.4831 0.1285 C 0 0 0 0 0 0 | |
| 68446 -4.1805 -6.8798 0.2069 C 0 0 0 0 0 0 | |
| 68447 -2.9491 -7.5221 0.2789 C 0 0 0 0 0 0 | |
| 68448 -1.7810 -6.7682 0.2746 C 0 0 0 0 0 0 | |
| 68449 -1.8425 -5.3719 0.1977 C 0 0 0 0 0 0 | |
| 68450 -1.0826 -2.8245 0.5340 H 0 0 0 0 0 0 | |
| 68451 -2.0378 0.7684 1.0434 H 0 0 0 0 0 0 | |
| 68452 -1.5721 0.6735 -0.6549 H 0 0 0 0 0 0 | |
| 68453 -3.6939 1.6086 -0.2949 H 0 0 0 0 0 0 | |
| 68454 -5.3664 1.8100 -0.7133 H 0 0 0 0 0 0 | |
| 68455 -7.8578 -3.2161 -1.1683 H 0 0 0 0 0 0 | |
| 68456 -8.2898 -1.5235 -1.3303 H 0 0 0 0 0 0 | |
| 68457 1.4988 1.0604 -1.1454 H 0 0 0 0 0 0 | |
| 68458 2.7874 3.1257 -0.9096 H 0 0 0 0 0 0 | |
| 68459 1.3065 3.5877 3.1268 H 0 0 0 0 0 0 | |
| 68460 0.0341 1.4967 2.8928 H 0 0 0 0 0 0 | |
| 68461 0.3751 -0.7996 -0.0295 H 0 0 0 0 0 0 | |
| 68462 -0.0868 -0.7032 1.6576 H 0 0 0 0 0 0 | |
| 68463 2.7332 5.2634 -0.6947 H 0 0 0 0 0 0 | |
| 68464 4.4025 6.8869 1.1751 H 0 0 0 0 0 0 | |
| 68465 5.2797 7.9420 -0.9731 H 0 0 0 0 0 0 | |
| 68466 4.3364 6.7907 -1.9008 H 0 0 0 0 0 0 | |
| 68467 1.0761 8.4742 0.0298 H 0 0 0 0 0 0 | |
| 68468 5.6169 4.8946 -0.8921 H 0 0 0 0 0 0 | |
| 68469 6.5268 6.0522 0.1164 H 0 0 0 0 0 0 | |
| 68470 8.6514 5.4196 -2.5720 H 0 0 0 0 0 0 | |
| 68471 -5.2394 -5.0445 0.0999 H 0 0 0 0 0 0 | |
| 68472 -5.0992 -7.4648 0.2161 H 0 0 0 0 0 0 | |
| 68473 -2.9005 -8.6077 0.3387 H 0 0 0 0 0 0 | |
| 68474 -0.8134 -7.2652 0.3271 H 0 0 0 0 0 0 | |
| 68475 -0.8937 -4.8425 0.1781 H 0 0 0 0 0 0 | |
| 68476 1 2 2 0 0 0 | |
| 68477 1 6 1 0 0 0 | |
| 68478 2 3 1 0 0 0 | |
| 68479 2 13 1 0 0 0 | |
| 68480 3 4 2 0 0 0 | |
| 68481 4 5 1 0 0 0 | |
| 68482 4 7 1 0 0 0 | |
| 68483 5 6 2 0 0 0 | |
| 68484 5 9 1 0 0 0 | |
| 68485 6 12 1 0 0 0 | |
| 68486 7 8 1 0 0 0 | |
| 68487 7 32 1 0 0 0 | |
| 68488 8 9 2 0 0 0 | |
| 68489 8 38 1 0 0 0 | |
| 68490 9 10 1 0 0 0 | |
| 68491 10 19 1 0 0 0 | |
| 68492 10 39 1 0 0 0 | |
| 68493 10 40 1 0 0 0 | |
| 68494 11 14 2 0 0 0 | |
| 68495 11 18 1 0 0 0 | |
| 68496 11 19 1 0 0 0 | |
| 68497 12 41 1 0 0 0 | |
| 68498 12 42 1 0 0 0 | |
| 68499 13 43 1 0 0 0 | |
| 68500 13 44 1 0 0 0 | |
| 68501 14 15 1 0 0 0 | |
| 68502 14 45 1 0 0 0 | |
| 68503 15 16 2 0 0 0 | |
| 68504 15 46 1 0 0 0 | |
| 68505 16 17 1 0 0 0 | |
| 68506 16 20 1 0 0 0 | |
| 68507 17 18 2 0 0 0 | |
| 68508 17 47 1 0 0 0 | |
| 68509 18 48 1 0 0 0 | |
| 68510 19 49 1 0 0 0 | |
| 68511 19 50 1 0 0 0 | |
| 68512 20 21 2 0 0 0 | |
| 68513 20 22 1 0 0 0 | |
| 68514 22 23 1 0 0 0 | |
| 68515 22 51 1 0 0 0 | |
| 68516 23 24 1 0 0 0 | |
| 68517 23 25 1 0 0 0 | |
| 68518 23 52 1 0 0 0 | |
| 68519 24 26 1 0 0 0 | |
| 68520 24 27 2 0 0 0 | |
| 68521 25 28 1 0 0 0 | |
| 68522 25 53 1 0 0 0 | |
| 68523 25 54 1 0 0 0 | |
| 68524 26 55 1 0 0 0 | |
| 68525 28 29 1 0 0 0 | |
| 68526 28 56 1 0 0 0 | |
| 68527 28 57 1 0 0 0 | |
| 68528 29 30 1 0 0 0 | |
| 68529 29 31 2 0 0 0 | |
| 68530 30 58 1 0 0 0 | |
| 68531 32 33 2 0 0 0 | |
| 68532 32 37 1 0 0 0 | |
| 68533 33 34 1 0 0 0 | |
| 68534 33 59 1 0 0 0 | |
| 68535 34 35 2 0 0 0 | |
| 68536 34 60 1 0 0 0 | |
| 68537 35 36 1 0 0 0 | |
| 68538 35 61 1 0 0 0 | |
| 68539 36 37 2 0 0 0 | |
| 68540 36 62 1 0 0 0 | |
| 68541 37 63 1 0 0 0 | |
| 68542 M END | |
| 68543 > <Name> | |
| 68544 39-3b | |
| 68545 | |
| 68546 > <Family> | |
| 68547 N.1 | |
| 68548 | |
| 68549 > <PC_uM> | |
| 68550 >19 | |
| 68551 | |
| 68552 > <TG_uM> | |
| 68553 >19 | |
| 68554 | |
| 68555 > <RL_uM> | |
| 68556 N/A | |
| 68557 | |
| 68558 > <set> | |
| 68559 2 | |
| 68560 | |
| 68561 $$$$ | |
| 68562 40-3 | |
| 68563 Cerius2 12180216033D 1 1.00000 | |
| 68564 Structure written by MMmdl. | |
| 68565 38 40 0 0 0 0 0 0 0 0999 V2000 | |
| 68566 -4.2864 -0.1220 -0.4442 N 0 0 0 0 0 0 | |
| 68567 -4.0852 -1.1344 -1.2924 C 0 0 0 0 0 0 | |
| 68568 -2.9049 -1.6488 -1.6133 N 0 0 0 0 0 0 | |
| 68569 -1.8741 -1.0534 -0.9934 C 0 0 0 0 0 0 | |
| 68570 -1.9371 -0.0027 -0.0934 C 0 0 0 0 0 0 | |
| 68571 -3.2385 0.4671 0.1708 C 0 0 0 0 0 0 | |
| 68572 -0.2909 -1.5873 -1.2917 S 0 0 0 0 0 0 | |
| 68573 0.3707 -0.4296 -0.2232 C 0 0 0 0 0 0 | |
| 68574 -0.6057 0.3633 0.3684 C 0 0 0 0 0 0 | |
| 68575 -0.3222 1.4553 1.3532 C 0 0 0 0 0 0 | |
| 68576 -3.5415 1.5008 1.0210 N 0 0 0 0 0 0 | |
| 68577 -5.1871 -1.6826 -1.8759 N 0 0 0 0 0 0 | |
| 68578 1.8294 -0.3944 -0.0547 C 0 0 0 0 0 0 | |
| 68579 2.4378 -1.3370 0.7919 C 0 0 0 0 0 0 | |
| 68580 3.8192 -1.3378 0.9939 C 0 0 0 0 0 0 | |
| 68581 4.5992 -0.3837 0.3453 C 0 0 0 0 0 0 | |
| 68582 4.0051 0.5650 -0.4984 C 0 0 0 0 0 0 | |
| 68583 2.6224 0.5714 -0.7055 C 0 0 0 0 0 0 | |
| 68584 1.9622 1.4626 -1.5137 O 0 0 0 0 0 0 | |
| 68585 2.7422 2.4711 -2.1518 C 0 0 0 0 0 0 | |
| 68586 4.2761 -2.3102 1.8398 O 0 0 0 0 0 0 | |
| 68587 5.6839 -2.3533 2.0688 C 0 0 0 0 0 0 | |
| 68588 -0.6393 2.4218 0.9487 H 0 0 0 0 0 0 | |
| 68589 0.7418 1.5327 1.5955 H 0 0 0 0 0 0 | |
| 68590 -0.8546 1.2685 2.2912 H 0 0 0 0 0 0 | |
| 68591 -2.8443 2.0256 1.5273 H 0 0 0 0 0 0 | |
| 68592 -4.5127 1.7640 1.1386 H 0 0 0 0 0 0 | |
| 68593 -5.0831 -2.4503 -2.5227 H 0 0 0 0 0 0 | |
| 68594 -6.1016 -1.3167 -1.6556 H 0 0 0 0 0 0 | |
| 68595 1.8264 -2.0795 1.3034 H 0 0 0 0 0 0 | |
| 68596 5.6784 -0.3420 0.4704 H 0 0 0 0 0 0 | |
| 68597 4.6613 1.2865 -0.9785 H 0 0 0 0 0 0 | |
| 68598 2.0612 3.0979 -2.7354 H 0 0 0 0 0 0 | |
| 68599 3.4648 2.0288 -2.8451 H 0 0 0 0 0 0 | |
| 68600 3.2361 3.1124 -1.4147 H 0 0 0 0 0 0 | |
| 68601 6.2273 -2.5536 1.1396 H 0 0 0 0 0 0 | |
| 68602 5.8836 -3.1798 2.7574 H 0 0 0 0 0 0 | |
| 68603 6.0332 -1.4307 2.5437 H 0 0 0 0 0 0 | |
| 68604 1 2 2 0 0 0 | |
| 68605 1 6 1 0 0 0 | |
| 68606 2 3 1 0 0 0 | |
| 68607 2 12 1 0 0 0 | |
| 68608 3 4 2 0 0 0 | |
| 68609 4 5 1 0 0 0 | |
| 68610 4 7 1 0 0 0 | |
| 68611 5 6 2 0 0 0 | |
| 68612 5 9 1 0 0 0 | |
| 68613 6 11 1 0 0 0 | |
| 68614 7 8 1 0 0 0 | |
| 68615 8 9 2 0 0 0 | |
| 68616 8 13 1 0 0 0 | |
| 68617 9 10 1 0 0 0 | |
| 68618 10 23 1 0 0 0 | |
| 68619 10 24 1 0 0 0 | |
| 68620 10 25 1 0 0 0 | |
| 68621 11 26 1 0 0 0 | |
| 68622 11 27 1 0 0 0 | |
| 68623 12 28 1 0 0 0 | |
| 68624 12 29 1 0 0 0 | |
| 68625 13 14 2 0 0 0 | |
| 68626 13 18 1 0 0 0 | |
| 68627 14 15 1 0 0 0 | |
| 68628 14 30 1 0 0 0 | |
| 68629 15 16 2 0 0 0 | |
| 68630 15 21 1 0 0 0 | |
| 68631 16 17 1 0 0 0 | |
| 68632 16 31 1 0 0 0 | |
| 68633 17 18 2 0 0 0 | |
| 68634 17 32 1 0 0 0 | |
| 68635 18 19 1 0 0 0 | |
| 68636 19 20 1 0 0 0 | |
| 68637 20 33 1 0 0 0 | |
| 68638 20 34 1 0 0 0 | |
| 68639 20 35 1 0 0 0 | |
| 68640 21 22 1 0 0 0 | |
| 68641 22 36 1 0 0 0 | |
| 68642 22 37 1 0 0 0 | |
| 68643 22 38 1 0 0 0 | |
| 68644 M END | |
| 68645 > <Name> | |
| 68646 40-3 | |
| 68647 | |
| 68648 > <Family> | |
| 68649 N.2 | |
| 68650 | |
| 68651 > <PC_uM> | |
| 68652 4.800000 | |
| 68653 | |
| 68654 > <TG_uM> | |
| 68655 0.130000 | |
| 68656 | |
| 68657 > <RL_uM> | |
| 68658 0.370000 | |
| 68659 | |
| 68660 > <set> | |
| 68661 1 | |
| 68662 | |
| 68663 $$$$ | |
| 68664 40-4 | |
| 68665 Cerius2 12180216033D 1 1.00000 | |
| 68666 Structure written by MMmdl. | |
| 68667 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 68668 -4.0563 0.9257 -2.6291 N 0 0 0 0 0 0 | |
| 68669 -4.1129 -0.3496 -3.0224 C 0 0 0 0 0 0 | |
| 68670 -3.0831 -1.1841 -3.0828 N 0 0 0 0 0 0 | |
| 68671 -1.9209 -0.6299 -2.7045 C 0 0 0 0 0 0 | |
| 68672 -1.7164 0.6718 -2.2815 C 0 0 0 0 0 0 | |
| 68673 -2.8789 1.4679 -2.2503 C 0 0 0 0 0 0 | |
| 68674 -0.5031 -1.5597 -2.7188 S 0 0 0 0 0 0 | |
| 68675 0.4446 -0.2585 -2.1340 C 0 0 0 0 0 0 | |
| 68676 -0.3111 0.8995 -1.9698 C 0 0 0 0 0 0 | |
| 68677 0.2450 2.2138 -1.5155 C 0 0 0 0 0 0 | |
| 68678 -2.9221 2.7801 -1.8507 N 0 0 0 0 0 0 | |
| 68679 -5.3324 -0.8319 -3.3909 N 0 0 0 0 0 0 | |
| 68680 2.3195 -0.4414 -0.4270 C 0 0 0 0 0 0 | |
| 68681 1.6923 -1.3193 0.4805 C 0 0 0 0 0 0 | |
| 68682 2.0209 -1.3258 1.8376 C 0 0 0 0 0 0 | |
| 68683 3.0004 -0.4529 2.2984 C 0 0 0 0 0 0 | |
| 68684 3.6501 0.4122 1.4087 C 0 0 0 0 0 0 | |
| 68685 3.3242 0.4219 0.0484 C 0 0 0 0 0 0 | |
| 68686 3.9247 1.2285 -0.8818 O 0 0 0 0 0 0 | |
| 68687 4.9652 2.0941 -0.4312 C 0 0 0 0 0 0 | |
| 68688 1.3201 -2.2226 2.5949 O 0 0 0 0 0 0 | |
| 68689 1.6217 -2.2594 3.9890 C 0 0 0 0 0 0 | |
| 68690 1.9232 -0.4837 -1.8949 C 0 0 0 0 0 0 | |
| 68691 1.3367 2.2116 -1.4762 H 0 0 0 0 0 0 | |
| 68692 -0.1279 2.4582 -0.5159 H 0 0 0 0 0 0 | |
| 68693 -0.0427 3.0103 -2.2091 H 0 0 0 0 0 0 | |
| 68694 -2.1163 3.2839 -1.5124 H 0 0 0 0 0 0 | |
| 68695 -3.8143 3.2596 -1.8569 H 0 0 0 0 0 0 | |
| 68696 -5.4215 -1.7908 -3.6928 H 0 0 0 0 0 0 | |
| 68697 -6.1393 -0.2269 -3.3554 H 0 0 0 0 0 0 | |
| 68698 0.9308 -2.0126 0.1252 H 0 0 0 0 0 0 | |
| 68699 3.2936 -0.4164 3.3444 H 0 0 0 0 0 0 | |
| 68700 4.4129 1.0679 1.8207 H 0 0 0 0 0 0 | |
| 68701 5.3341 2.6492 -1.2990 H 0 0 0 0 0 0 | |
| 68702 5.8034 1.5214 -0.0209 H 0 0 0 0 0 0 | |
| 68703 4.5852 2.8218 0.2931 H 0 0 0 0 0 0 | |
| 68704 0.9781 -3.0157 4.4484 H 0 0 0 0 0 0 | |
| 68705 1.4002 -1.2986 4.4651 H 0 0 0 0 0 0 | |
| 68706 2.6614 -2.5576 4.1581 H 0 0 0 0 0 0 | |
| 68707 2.4686 0.2665 -2.4795 H 0 0 0 0 0 0 | |
| 68708 2.2463 -1.4533 -2.2967 H 0 0 0 0 0 0 | |
| 68709 1 2 2 0 0 0 | |
| 68710 1 6 1 0 0 0 | |
| 68711 2 3 1 0 0 0 | |
| 68712 2 12 1 0 0 0 | |
| 68713 3 4 2 0 0 0 | |
| 68714 4 5 1 0 0 0 | |
| 68715 4 7 1 0 0 0 | |
| 68716 5 6 2 0 0 0 | |
| 68717 5 9 1 0 0 0 | |
| 68718 6 11 1 0 0 0 | |
| 68719 7 8 1 0 0 0 | |
| 68720 8 9 2 0 0 0 | |
| 68721 8 23 1 0 0 0 | |
| 68722 9 10 1 0 0 0 | |
| 68723 10 24 1 0 0 0 | |
| 68724 10 25 1 0 0 0 | |
| 68725 10 26 1 0 0 0 | |
| 68726 11 27 1 0 0 0 | |
| 68727 11 28 1 0 0 0 | |
| 68728 12 29 1 0 0 0 | |
| 68729 12 30 1 0 0 0 | |
| 68730 13 14 2 0 0 0 | |
| 68731 13 18 1 0 0 0 | |
| 68732 13 23 1 0 0 0 | |
| 68733 14 15 1 0 0 0 | |
| 68734 14 31 1 0 0 0 | |
| 68735 15 16 2 0 0 0 | |
| 68736 15 21 1 0 0 0 | |
| 68737 16 17 1 0 0 0 | |
| 68738 16 32 1 0 0 0 | |
| 68739 17 18 2 0 0 0 | |
| 68740 17 33 1 0 0 0 | |
| 68741 18 19 1 0 0 0 | |
| 68742 19 20 1 0 0 0 | |
| 68743 20 34 1 0 0 0 | |
| 68744 20 35 1 0 0 0 | |
| 68745 20 36 1 0 0 0 | |
| 68746 21 22 1 0 0 0 | |
| 68747 22 37 1 0 0 0 | |
| 68748 22 38 1 0 0 0 | |
| 68749 22 39 1 0 0 0 | |
| 68750 23 40 1 0 0 0 | |
| 68751 23 41 1 0 0 0 | |
| 68752 M END | |
| 68753 > <Name> | |
| 68754 40-4 | |
| 68755 | |
| 68756 > <Family> | |
| 68757 N.2 | |
| 68758 | |
| 68759 > <PC_uM> | |
| 68760 14.000000 | |
| 68761 | |
| 68762 > <TG_uM> | |
| 68763 0.070000 | |
| 68764 | |
| 68765 > <RL_uM> | |
| 68766 0.400000 | |
| 68767 | |
| 68768 > <set> | |
| 68769 1 | |
| 68770 | |
| 68771 $$$$ | |
| 68772 40-5 | |
| 68773 Cerius2 12180216033D 1 1.00000 | |
| 68774 Structure written by MMmdl. | |
| 68775 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 68776 -4.9232 0.0408 -2.1227 N 0 0 0 0 0 0 | |
| 68777 -4.6941 -1.2388 -2.4302 C 0 0 0 0 0 0 | |
| 68778 -3.5097 -1.8368 -2.4103 N 0 0 0 0 0 0 | |
| 68779 -2.5065 -1.0265 -2.0393 C 0 0 0 0 0 0 | |
| 68780 -2.5988 0.3109 -1.6938 C 0 0 0 0 0 0 | |
| 68781 -3.9022 0.8435 -1.7522 C 0 0 0 0 0 0 | |
| 68782 -0.9226 -1.6294 -1.9602 S 0 0 0 0 0 0 | |
| 68783 -0.2954 -0.1191 -1.4595 C 0 0 0 0 0 0 | |
| 68784 -1.2895 0.8471 -1.3452 C 0 0 0 0 0 0 | |
| 68785 -1.0485 2.2620 -0.9162 C 0 0 0 0 0 0 | |
| 68786 -4.2334 2.1427 -1.4592 N 0 0 0 0 0 0 | |
| 68787 -5.7696 -1.9909 -2.7952 N 0 0 0 0 0 0 | |
| 68788 3.0030 -0.0194 0.5463 C 0 0 0 0 0 0 | |
| 68789 3.4775 1.2255 0.9979 C 0 0 0 0 0 0 | |
| 68790 4.8353 1.4356 1.2480 C 0 0 0 0 0 0 | |
| 68791 5.7305 0.3903 1.0402 C 0 0 0 0 0 0 | |
| 68792 5.2730 -0.8533 0.5837 C 0 0 0 0 0 0 | |
| 68793 3.9153 -1.0672 0.3313 C 0 0 0 0 0 0 | |
| 68794 3.3814 -2.2447 -0.1208 O 0 0 0 0 0 0 | |
| 68795 4.2857 -3.3164 -0.3804 C 0 0 0 0 0 0 | |
| 68796 5.1521 2.6917 1.6852 O 0 0 0 0 0 0 | |
| 68797 6.5299 2.9506 1.9515 C 0 0 0 0 0 0 | |
| 68798 1.1863 0.0047 -1.2064 C 0 0 0 0 0 0 | |
| 68799 1.5220 -0.1852 0.2767 C 0 0 0 0 0 0 | |
| 68800 -0.0011 2.4492 -0.6646 H 0 0 0 0 0 0 | |
| 68801 -1.6413 2.4944 -0.0256 H 0 0 0 0 0 0 | |
| 68802 -1.3231 2.9534 -1.7191 H 0 0 0 0 0 0 | |
| 68803 -3.5576 2.8387 -1.1820 H 0 0 0 0 0 0 | |
| 68804 -5.2031 2.4257 -1.5355 H 0 0 0 0 0 0 | |
| 68805 -5.6436 -2.9626 -3.0368 H 0 0 0 0 0 0 | |
| 68806 -6.6862 -1.5692 -2.8229 H 0 0 0 0 0 0 | |
| 68807 2.7775 2.0456 1.1572 H 0 0 0 0 0 0 | |
| 68808 6.7967 0.5016 1.2201 H 0 0 0 0 0 0 | |
| 68809 6.0144 -1.6346 0.4360 H 0 0 0 0 0 0 | |
| 68810 3.6991 -4.1642 -0.7471 H 0 0 0 0 0 0 | |
| 68811 4.7930 -3.6331 0.5366 H 0 0 0 0 0 0 | |
| 68812 5.0041 -3.0455 -1.1611 H 0 0 0 0 0 0 | |
| 68813 6.6141 3.9884 2.2875 H 0 0 0 0 0 0 | |
| 68814 7.1328 2.8433 1.0438 H 0 0 0 0 0 0 | |
| 68815 6.9027 2.3075 2.7555 H 0 0 0 0 0 0 | |
| 68816 1.5325 0.9876 -1.5502 H 0 0 0 0 0 0 | |
| 68817 1.7356 -0.7250 -1.8156 H 0 0 0 0 0 0 | |
| 68818 0.9593 0.5338 0.8871 H 0 0 0 0 0 0 | |
| 68819 1.1926 -1.1721 0.6270 H 0 0 0 0 0 0 | |
| 68820 1 2 2 0 0 0 | |
| 68821 1 6 1 0 0 0 | |
| 68822 2 3 1 0 0 0 | |
| 68823 2 12 1 0 0 0 | |
| 68824 3 4 2 0 0 0 | |
| 68825 4 5 1 0 0 0 | |
| 68826 4 7 1 0 0 0 | |
| 68827 5 6 2 0 0 0 | |
| 68828 5 9 1 0 0 0 | |
| 68829 6 11 1 0 0 0 | |
| 68830 7 8 1 0 0 0 | |
| 68831 8 9 2 0 0 0 | |
| 68832 8 23 1 0 0 0 | |
| 68833 9 10 1 0 0 0 | |
| 68834 10 25 1 0 0 0 | |
| 68835 10 26 1 0 0 0 | |
| 68836 10 27 1 0 0 0 | |
| 68837 11 28 1 0 0 0 | |
| 68838 11 29 1 0 0 0 | |
| 68839 12 30 1 0 0 0 | |
| 68840 12 31 1 0 0 0 | |
| 68841 13 14 2 0 0 0 | |
| 68842 13 18 1 0 0 0 | |
| 68843 13 24 1 0 0 0 | |
| 68844 14 15 1 0 0 0 | |
| 68845 14 32 1 0 0 0 | |
| 68846 15 16 2 0 0 0 | |
| 68847 15 21 1 0 0 0 | |
| 68848 16 17 1 0 0 0 | |
| 68849 16 33 1 0 0 0 | |
| 68850 17 18 2 0 0 0 | |
| 68851 17 34 1 0 0 0 | |
| 68852 18 19 1 0 0 0 | |
| 68853 19 20 1 0 0 0 | |
| 68854 20 35 1 0 0 0 | |
| 68855 20 36 1 0 0 0 | |
| 68856 20 37 1 0 0 0 | |
| 68857 21 22 1 0 0 0 | |
| 68858 22 38 1 0 0 0 | |
| 68859 22 39 1 0 0 0 | |
| 68860 22 40 1 0 0 0 | |
| 68861 23 24 1 0 0 0 | |
| 68862 23 41 1 0 0 0 | |
| 68863 23 42 1 0 0 0 | |
| 68864 24 43 1 0 0 0 | |
| 68865 24 44 1 0 0 0 | |
| 68866 M END | |
| 68867 > <Name> | |
| 68868 40-5 | |
| 68869 | |
| 68870 > <Family> | |
| 68871 N.2 | |
| 68872 | |
| 68873 > <PC_uM> | |
| 68874 1.200000 | |
| 68875 | |
| 68876 > <TG_uM> | |
| 68877 3.300000 | |
| 68878 | |
| 68879 > <RL_uM> | |
| 68880 5.900000 | |
| 68881 | |
| 68882 > <set> | |
| 68883 2 | |
| 68884 | |
| 68885 $$$$ | |
| 68886 40-6 | |
| 68887 Cerius2 12180216033D 1 1.00000 | |
| 68888 Structure written by MMmdl. | |
| 68889 42 44 0 0 0 0 0 0 0 0999 V2000 | |
| 68890 -4.3676 -0.4675 -1.8838 N 0 0 0 0 0 0 | |
| 68891 -4.5412 -1.1530 -0.7504 C 0 0 0 0 0 0 | |
| 68892 -3.5898 -1.4467 0.1267 N 0 0 0 0 0 0 | |
| 68893 -2.3795 -0.9812 -0.2191 C 0 0 0 0 0 0 | |
| 68894 -2.0580 -0.2579 -1.3552 C 0 0 0 0 0 0 | |
| 68895 -3.1429 -0.0074 -2.2184 C 0 0 0 0 0 0 | |
| 68896 -1.0470 -1.2702 0.7910 S 0 0 0 0 0 0 | |
| 68897 0.0128 -0.4331 -0.2560 C 0 0 0 0 0 0 | |
| 68898 -0.6397 0.0734 -1.3736 C 0 0 0 0 0 0 | |
| 68899 0.0281 0.8637 -2.4567 C 0 0 0 0 0 0 | |
| 68900 -3.0601 0.6796 -3.4034 N 0 0 0 0 0 0 | |
| 68901 -5.8026 -1.5872 -0.4752 N 0 0 0 0 0 0 | |
| 68902 1.4296 -0.3554 0.1111 C 0 0 0 0 0 0 | |
| 68903 2.3718 -1.1356 -0.5779 C 0 0 0 0 0 0 | |
| 68904 3.7255 -1.0676 -0.2451 C 0 0 0 0 0 0 | |
| 68905 4.1231 -0.2181 0.8022 C 0 0 0 0 0 0 | |
| 68906 3.1971 0.5908 1.4842 C 0 0 0 0 0 0 | |
| 68907 1.8483 0.5099 1.1345 C 0 0 0 0 0 0 | |
| 68908 4.7250 -1.7744 -0.8633 O 0 0 0 0 0 0 | |
| 68909 4.3506 -2.6154 -1.9525 C 0 0 0 0 0 0 | |
| 68910 3.7110 1.4101 2.4565 O 0 0 0 0 0 0 | |
| 68911 2.7920 2.2450 3.1582 C 0 0 0 0 0 0 | |
| 68912 5.4624 -0.1217 1.1188 O 0 0 0 0 0 0 | |
| 68913 5.7884 -1.0743 2.1374 C 0 0 0 0 0 0 | |
| 68914 1.0846 1.0523 -2.2452 H 0 0 0 0 0 0 | |
| 68915 -0.4565 1.8388 -2.5690 H 0 0 0 0 0 0 | |
| 68916 -0.0281 0.3252 -3.4080 H 0 0 0 0 0 0 | |
| 68917 -2.1981 1.0570 -3.7673 H 0 0 0 0 0 0 | |
| 68918 -3.9016 0.8001 -3.9546 H 0 0 0 0 0 0 | |
| 68919 -5.9797 -2.1111 0.3690 H 0 0 0 0 0 0 | |
| 68920 -6.5513 -1.3847 -1.1210 H 0 0 0 0 0 0 | |
| 68921 2.0172 -1.7879 -1.3720 H 0 0 0 0 0 0 | |
| 68922 1.0977 1.1143 1.6373 H 0 0 0 0 0 0 | |
| 68923 5.2608 -3.0842 -2.3384 H 0 0 0 0 0 0 | |
| 68924 3.9049 -2.0327 -2.7653 H 0 0 0 0 0 0 | |
| 68925 3.6796 -3.4138 -1.6192 H 0 0 0 0 0 0 | |
| 68926 3.3628 2.8284 3.8869 H 0 0 0 0 0 0 | |
| 68927 2.0595 1.6466 3.7098 H 0 0 0 0 0 0 | |
| 68928 2.3015 2.9488 2.4778 H 0 0 0 0 0 0 | |
| 68929 6.8531 -0.9666 2.3649 H 0 0 0 0 0 0 | |
| 68930 5.6171 -2.0994 1.7918 H 0 0 0 0 0 0 | |
| 68931 5.2238 -0.8832 3.0563 H 0 0 0 0 0 0 | |
| 68932 1 2 2 0 0 0 | |
| 68933 1 6 1 0 0 0 | |
| 68934 2 3 1 0 0 0 | |
| 68935 2 12 1 0 0 0 | |
| 68936 3 4 2 0 0 0 | |
| 68937 4 5 1 0 0 0 | |
| 68938 4 7 1 0 0 0 | |
| 68939 5 6 2 0 0 0 | |
| 68940 5 9 1 0 0 0 | |
| 68941 6 11 1 0 0 0 | |
| 68942 7 8 1 0 0 0 | |
| 68943 8 9 2 0 0 0 | |
| 68944 8 13 1 0 0 0 | |
| 68945 9 10 1 0 0 0 | |
| 68946 10 25 1 0 0 0 | |
| 68947 10 26 1 0 0 0 | |
| 68948 10 27 1 0 0 0 | |
| 68949 11 28 1 0 0 0 | |
| 68950 11 29 1 0 0 0 | |
| 68951 12 30 1 0 0 0 | |
| 68952 12 31 1 0 0 0 | |
| 68953 13 14 2 0 0 0 | |
| 68954 13 18 1 0 0 0 | |
| 68955 14 15 1 0 0 0 | |
| 68956 14 32 1 0 0 0 | |
| 68957 15 16 2 0 0 0 | |
| 68958 15 19 1 0 0 0 | |
| 68959 16 17 1 0 0 0 | |
| 68960 16 23 1 0 0 0 | |
| 68961 17 18 2 0 0 0 | |
| 68962 17 21 1 0 0 0 | |
| 68963 18 33 1 0 0 0 | |
| 68964 19 20 1 0 0 0 | |
| 68965 20 34 1 0 0 0 | |
| 68966 20 35 1 0 0 0 | |
| 68967 20 36 1 0 0 0 | |
| 68968 21 22 1 0 0 0 | |
| 68969 22 37 1 0 0 0 | |
| 68970 22 38 1 0 0 0 | |
| 68971 22 39 1 0 0 0 | |
| 68972 23 24 1 0 0 0 | |
| 68973 24 40 1 0 0 0 | |
| 68974 24 41 1 0 0 0 | |
| 68975 24 42 1 0 0 0 | |
| 68976 M END | |
| 68977 > <Name> | |
| 68978 40-6 | |
| 68979 | |
| 68980 > <Family> | |
| 68981 N.2 | |
| 68982 | |
| 68983 > <PC_uM> | |
| 68984 >8 | |
| 68985 | |
| 68986 > <TG_uM> | |
| 68987 0.320000 | |
| 68988 | |
| 68989 > <RL_uM> | |
| 68990 1.800000 | |
| 68991 | |
| 68992 > <set> | |
| 68993 2 | |
| 68994 | |
| 68995 $$$$ | |
| 68996 40-7 | |
| 68997 Cerius2 12180216033D 1 1.00000 | |
| 68998 Structure written by MMmdl. | |
| 68999 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 69000 -4.1088 0.8991 -3.2860 N 0 0 0 0 0 0 | |
| 69001 -4.1924 -0.3772 -3.6709 C 0 0 0 0 0 0 | |
| 69002 -3.1896 -1.2458 -3.6857 N 0 0 0 0 0 0 | |
| 69003 -2.0235 -0.7247 -3.2734 C 0 0 0 0 0 0 | |
| 69004 -1.7910 0.5751 -2.8592 C 0 0 0 0 0 0 | |
| 69005 -2.9283 1.4073 -2.8715 C 0 0 0 0 0 0 | |
| 69006 -0.6374 -1.7005 -3.2237 S 0 0 0 0 0 0 | |
| 69007 0.3337 -0.4204 -2.6306 C 0 0 0 0 0 0 | |
| 69008 -0.3889 0.7634 -2.5090 C 0 0 0 0 0 0 | |
| 69009 0.1943 2.0682 -2.0619 C 0 0 0 0 0 0 | |
| 69010 -2.9439 2.7224 -2.4800 N 0 0 0 0 0 0 | |
| 69011 -5.4131 -0.8217 -4.0810 N 0 0 0 0 0 0 | |
| 69012 2.1099 -0.7201 -0.8546 C 0 0 0 0 0 0 | |
| 69013 1.5537 -1.7128 -0.0229 C 0 0 0 0 0 0 | |
| 69014 1.8266 -1.7420 1.3496 C 0 0 0 0 0 0 | |
| 69015 2.6735 -0.7639 1.8920 C 0 0 0 0 0 0 | |
| 69016 3.2744 0.1899 1.0637 C 0 0 0 0 0 0 | |
| 69017 2.9780 0.2291 -0.2972 C 0 0 0 0 0 0 | |
| 69018 1.3248 -2.6637 2.2323 O 0 0 0 0 0 0 | |
| 69019 0.4354 -3.6479 1.7091 C 0 0 0 0 0 0 | |
| 69020 4.1078 1.1472 1.5825 O 0 0 0 0 0 0 | |
| 69021 5.4610 0.6789 1.5580 C 0 0 0 0 0 0 | |
| 69022 2.9710 -0.7847 3.2349 O 0 0 0 0 0 0 | |
| 69023 2.0648 0.0678 3.9436 C 0 0 0 0 0 0 | |
| 69024 1.7923 -0.6878 -2.3382 C 0 0 0 0 0 0 | |
| 69025 1.2850 2.0374 -2.0026 H 0 0 0 0 0 0 | |
| 69026 -0.1903 2.3362 -1.0730 H 0 0 0 0 0 0 | |
| 69027 -0.0583 2.8627 -2.7714 H 0 0 0 0 0 0 | |
| 69028 -2.1364 3.2003 -2.1095 H 0 0 0 0 0 0 | |
| 69029 -3.8217 3.2271 -2.5118 H 0 0 0 0 0 0 | |
| 69030 -5.5232 -1.7773 -4.3862 H 0 0 0 0 0 0 | |
| 69031 -6.1973 -0.1866 -4.0876 H 0 0 0 0 0 0 | |
| 69032 0.9036 -2.4557 -0.4778 H 0 0 0 0 0 0 | |
| 69033 3.4276 0.9996 -0.9214 H 0 0 0 0 0 0 | |
| 69034 0.1198 -4.2864 2.5396 H 0 0 0 0 0 0 | |
| 69035 0.9404 -4.2828 0.9737 H 0 0 0 0 0 0 | |
| 69036 -0.4613 -3.1831 1.2867 H 0 0 0 0 0 0 | |
| 69037 6.0914 1.4589 1.9953 H 0 0 0 0 0 0 | |
| 69038 5.7985 0.5053 0.5303 H 0 0 0 0 0 0 | |
| 69039 5.5789 -0.2299 2.1581 H 0 0 0 0 0 0 | |
| 69040 2.3058 -0.0020 5.0086 H 0 0 0 0 0 0 | |
| 69041 1.0264 -0.2544 3.8087 H 0 0 0 0 0 0 | |
| 69042 2.1828 1.1125 3.6368 H 0 0 0 0 0 0 | |
| 69043 2.3946 0.0818 -2.8381 H 0 0 0 0 0 0 | |
| 69044 2.1191 -1.6401 -2.7759 H 0 0 0 0 0 0 | |
| 69045 1 2 2 0 0 0 | |
| 69046 1 6 1 0 0 0 | |
| 69047 2 3 1 0 0 0 | |
| 69048 2 12 1 0 0 0 | |
| 69049 3 4 2 0 0 0 | |
| 69050 4 5 1 0 0 0 | |
| 69051 4 7 1 0 0 0 | |
| 69052 5 6 2 0 0 0 | |
| 69053 5 9 1 0 0 0 | |
| 69054 6 11 1 0 0 0 | |
| 69055 7 8 1 0 0 0 | |
| 69056 8 9 2 0 0 0 | |
| 69057 8 25 1 0 0 0 | |
| 69058 9 10 1 0 0 0 | |
| 69059 10 26 1 0 0 0 | |
| 69060 10 27 1 0 0 0 | |
| 69061 10 28 1 0 0 0 | |
| 69062 11 29 1 0 0 0 | |
| 69063 11 30 1 0 0 0 | |
| 69064 12 31 1 0 0 0 | |
| 69065 12 32 1 0 0 0 | |
| 69066 13 14 2 0 0 0 | |
| 69067 13 18 1 0 0 0 | |
| 69068 13 25 1 0 0 0 | |
| 69069 14 15 1 0 0 0 | |
| 69070 14 33 1 0 0 0 | |
| 69071 15 16 2 0 0 0 | |
| 69072 15 19 1 0 0 0 | |
| 69073 16 17 1 0 0 0 | |
| 69074 16 23 1 0 0 0 | |
| 69075 17 18 2 0 0 0 | |
| 69076 17 21 1 0 0 0 | |
| 69077 18 34 1 0 0 0 | |
| 69078 19 20 1 0 0 0 | |
| 69079 20 35 1 0 0 0 | |
| 69080 20 36 1 0 0 0 | |
| 69081 20 37 1 0 0 0 | |
| 69082 21 22 1 0 0 0 | |
| 69083 22 38 1 0 0 0 | |
| 69084 22 39 1 0 0 0 | |
| 69085 22 40 1 0 0 0 | |
| 69086 23 24 1 0 0 0 | |
| 69087 24 41 1 0 0 0 | |
| 69088 24 42 1 0 0 0 | |
| 69089 24 43 1 0 0 0 | |
| 69090 25 44 1 0 0 0 | |
| 69091 25 45 1 0 0 0 | |
| 69092 M END | |
| 69093 > <Name> | |
| 69094 40-7 | |
| 69095 | |
| 69096 > <Family> | |
| 69097 N.2 | |
| 69098 | |
| 69099 > <PC_uM> | |
| 69100 >8 | |
| 69101 | |
| 69102 > <TG_uM> | |
| 69103 0.630000 | |
| 69104 | |
| 69105 > <RL_uM> | |
| 69106 51.000000 | |
| 69107 | |
| 69108 > <set> | |
| 69109 1 | |
| 69110 | |
| 69111 $$$$ | |
| 69112 40-8 | |
| 69113 Cerius2 12180216033D 1 1.00000 | |
| 69114 Structure written by MMmdl. | |
| 69115 48 50 0 0 0 0 0 0 0 0999 V2000 | |
| 69116 -5.4940 -0.6296 -2.1454 N 0 0 0 0 0 0 | |
| 69117 -5.1430 -1.8030 -2.6788 C 0 0 0 0 0 0 | |
| 69118 -3.9032 -2.2649 -2.7796 N 0 0 0 0 0 0 | |
| 69119 -2.9788 -1.4311 -2.2786 C 0 0 0 0 0 0 | |
| 69120 -3.1987 -0.1945 -1.6966 C 0 0 0 0 0 0 | |
| 69121 -4.5509 0.1991 -1.6476 C 0 0 0 0 0 0 | |
| 69122 -1.3393 -1.8655 -2.3256 S 0 0 0 0 0 0 | |
| 69123 -0.8584 -0.4133 -1.5615 C 0 0 0 0 0 0 | |
| 69124 -1.9429 0.4057 -1.2660 C 0 0 0 0 0 0 | |
| 69125 -1.8374 1.7369 -0.5869 C 0 0 0 0 0 0 | |
| 69126 -5.0050 1.3843 -1.1252 N 0 0 0 0 0 0 | |
| 69127 -6.1457 -2.5901 -3.1596 N 0 0 0 0 0 0 | |
| 69128 2.4563 -0.3456 0.4090 C 0 0 0 0 0 0 | |
| 69129 2.8221 0.8105 1.1095 C 0 0 0 0 0 0 | |
| 69130 4.1677 1.0770 1.3543 C 0 0 0 0 0 0 | |
| 69131 5.1547 0.1745 0.9427 C 0 0 0 0 0 0 | |
| 69132 4.8083 -0.9744 0.2151 C 0 0 0 0 0 0 | |
| 69133 3.4560 -1.2279 -0.0422 C 0 0 0 0 0 0 | |
| 69134 4.5074 2.1989 2.0658 O 0 0 0 0 0 0 | |
| 69135 4.5988 3.3244 1.1854 C 0 0 0 0 0 0 | |
| 69136 5.8490 -1.7704 -0.1891 O 0 0 0 0 0 0 | |
| 69137 5.5241 -2.9270 -0.9579 C 0 0 0 0 0 0 | |
| 69138 6.4777 0.4613 1.1882 O 0 0 0 0 0 0 | |
| 69139 6.8702 -0.1039 2.4438 C 0 0 0 0 0 0 | |
| 69140 0.6075 -0.1812 -1.2967 C 0 0 0 0 0 0 | |
| 69141 1.0013 -0.6291 0.1147 C 0 0 0 0 0 0 | |
| 69142 -0.8097 1.9817 -0.3056 H 0 0 0 0 0 0 | |
| 69143 -2.4330 1.7428 0.3315 H 0 0 0 0 0 0 | |
| 69144 -2.1953 2.5299 -1.2509 H 0 0 0 0 0 0 | |
| 69145 -4.3958 2.0903 -0.7399 H 0 0 0 0 0 0 | |
| 69146 -6.0001 1.5732 -1.1429 H 0 0 0 0 0 0 | |
| 69147 -5.9268 -3.4862 -3.5687 H 0 0 0 0 0 0 | |
| 69148 -7.1018 -2.2736 -3.0957 H 0 0 0 0 0 0 | |
| 69149 2.0616 1.5044 1.4628 H 0 0 0 0 0 0 | |
| 69150 3.1443 -2.1113 -0.5948 H 0 0 0 0 0 0 | |
| 69151 4.9154 4.1864 1.7799 H 0 0 0 0 0 0 | |
| 69152 3.6256 3.5578 0.7400 H 0 0 0 0 0 0 | |
| 69153 5.3474 3.1562 0.4033 H 0 0 0 0 0 0 | |
| 69154 6.4611 -3.4337 -1.2075 H 0 0 0 0 0 0 | |
| 69155 5.0336 -2.6506 -1.8970 H 0 0 0 0 0 0 | |
| 69156 4.9116 -3.6249 -0.3778 H 0 0 0 0 0 0 | |
| 69157 7.9243 0.1414 2.6043 H 0 0 0 0 0 0 | |
| 69158 6.7732 -1.1950 2.4358 H 0 0 0 0 0 0 | |
| 69159 6.2927 0.3246 3.2700 H 0 0 0 0 0 0 | |
| 69160 0.8401 0.8820 -1.4364 H 0 0 0 0 0 0 | |
| 69161 1.2153 -0.7118 -2.0418 H 0 0 0 0 0 0 | |
| 69162 0.3731 -0.1304 0.8644 H 0 0 0 0 0 0 | |
| 69163 0.8130 -1.7031 0.2432 H 0 0 0 0 0 0 | |
| 69164 1 2 2 0 0 0 | |
| 69165 1 6 1 0 0 0 | |
| 69166 2 3 1 0 0 0 | |
| 69167 2 12 1 0 0 0 | |
| 69168 3 4 2 0 0 0 | |
| 69169 4 5 1 0 0 0 | |
| 69170 4 7 1 0 0 0 | |
| 69171 5 6 2 0 0 0 | |
| 69172 5 9 1 0 0 0 | |
| 69173 6 11 1 0 0 0 | |
| 69174 7 8 1 0 0 0 | |
| 69175 8 9 2 0 0 0 | |
| 69176 8 25 1 0 0 0 | |
| 69177 9 10 1 0 0 0 | |
| 69178 10 27 1 0 0 0 | |
| 69179 10 28 1 0 0 0 | |
| 69180 10 29 1 0 0 0 | |
| 69181 11 30 1 0 0 0 | |
| 69182 11 31 1 0 0 0 | |
| 69183 12 32 1 0 0 0 | |
| 69184 12 33 1 0 0 0 | |
| 69185 13 14 2 0 0 0 | |
| 69186 13 18 1 0 0 0 | |
| 69187 13 26 1 0 0 0 | |
| 69188 14 15 1 0 0 0 | |
| 69189 14 34 1 0 0 0 | |
| 69190 15 16 2 0 0 0 | |
| 69191 15 19 1 0 0 0 | |
| 69192 16 17 1 0 0 0 | |
| 69193 16 23 1 0 0 0 | |
| 69194 17 18 2 0 0 0 | |
| 69195 17 21 1 0 0 0 | |
| 69196 18 35 1 0 0 0 | |
| 69197 19 20 1 0 0 0 | |
| 69198 20 36 1 0 0 0 | |
| 69199 20 37 1 0 0 0 | |
| 69200 20 38 1 0 0 0 | |
| 69201 21 22 1 0 0 0 | |
| 69202 22 39 1 0 0 0 | |
| 69203 22 40 1 0 0 0 | |
| 69204 22 41 1 0 0 0 | |
| 69205 23 24 1 0 0 0 | |
| 69206 24 42 1 0 0 0 | |
| 69207 24 43 1 0 0 0 | |
| 69208 24 44 1 0 0 0 | |
| 69209 25 26 1 0 0 0 | |
| 69210 25 45 1 0 0 0 | |
| 69211 25 46 1 0 0 0 | |
| 69212 26 47 1 0 0 0 | |
| 69213 26 48 1 0 0 0 | |
| 69214 M END | |
| 69215 > <Name> | |
| 69216 40-8 | |
| 69217 | |
| 69218 > <Family> | |
| 69219 N.2 | |
| 69220 | |
| 69221 > <PC_uM> | |
| 69222 >8 | |
| 69223 | |
| 69224 > <TG_uM> | |
| 69225 18.000000 | |
| 69226 | |
| 69227 > <RL_uM> | |
| 69228 25.000000 | |
| 69229 | |
| 69230 > <set> | |
| 69231 1 | |
| 69232 | |
| 69233 $$$$ | |
| 69234 40-9 | |
| 69235 Cerius2 12180216033D 1 1.00000 | |
| 69236 Structure written by MMmdl. | |
| 69237 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 69238 -3.9577 -2.0349 0.4176 N 0 0 0 0 0 0 | |
| 69239 -4.1697 -3.2016 1.0325 C 0 0 0 0 0 0 | |
| 69240 -3.2808 -3.8596 1.7652 N 0 0 0 0 0 0 | |
| 69241 -2.0933 -3.2405 1.8509 C 0 0 0 0 0 0 | |
| 69242 -1.7355 -2.0343 1.2686 C 0 0 0 0 0 0 | |
| 69243 -2.7569 -1.4240 0.5129 C 0 0 0 0 0 0 | |
| 69244 -0.8400 -3.9483 2.7534 S 0 0 0 0 0 0 | |
| 69245 0.2197 -2.6630 2.3936 C 0 0 0 0 0 0 | |
| 69246 -0.3540 -1.6886 1.5924 C 0 0 0 0 0 0 | |
| 69247 -2.6371 -0.2305 -0.1536 N 0 0 0 0 0 0 | |
| 69248 -5.4041 -3.7604 0.8937 N 0 0 0 0 0 0 | |
| 69249 2.4081 1.0172 1.0284 C 0 0 0 0 0 0 | |
| 69250 3.1818 0.9591 -0.1451 C 0 0 0 0 0 0 | |
| 69251 3.7569 2.1085 -0.6913 C 0 0 0 0 0 0 | |
| 69252 3.5531 3.3319 -0.0595 C 0 0 0 0 0 0 | |
| 69253 2.7791 3.4062 1.1063 C 0 0 0 0 0 0 | |
| 69254 2.2010 2.2585 1.6555 C 0 0 0 0 0 0 | |
| 69255 1.4277 2.2386 2.7857 O 0 0 0 0 0 0 | |
| 69256 1.1701 3.4872 3.4248 C 0 0 0 0 0 0 | |
| 69257 4.4846 1.9023 -1.8303 O 0 0 0 0 0 0 | |
| 69258 5.0932 3.0504 -2.4200 C 0 0 0 0 0 0 | |
| 69259 0.3417 -0.4334 1.1125 C 0 0 0 0 0 0 | |
| 69260 1.7958 -0.2603 1.5673 C 0 0 0 0 0 0 | |
| 69261 1.2244 -2.6906 2.7961 H 0 0 0 0 0 0 | |
| 69262 -1.7930 0.3216 -0.1608 H 0 0 0 0 0 0 | |
| 69263 -3.4366 0.1187 -0.6686 H 0 0 0 0 0 0 | |
| 69264 -5.6093 -4.6414 1.3413 H 0 0 0 0 0 0 | |
| 69265 -6.1060 -3.2878 0.3435 H 0 0 0 0 0 0 | |
| 69266 3.3386 0.0020 -0.6424 H 0 0 0 0 0 0 | |
| 69267 3.9785 4.2556 -0.4432 H 0 0 0 0 0 0 | |
| 69268 2.6501 4.3864 1.5584 H 0 0 0 0 0 0 | |
| 69269 0.5300 3.2912 4.2904 H 0 0 0 0 0 0 | |
| 69270 0.6301 4.1672 2.7579 H 0 0 0 0 0 0 | |
| 69271 2.0973 3.9396 3.7913 H 0 0 0 0 0 0 | |
| 69272 5.6334 2.7190 -3.3120 H 0 0 0 0 0 0 | |
| 69273 5.8200 3.5040 -1.7382 H 0 0 0 0 0 0 | |
| 69274 4.3377 3.7766 -2.7375 H 0 0 0 0 0 0 | |
| 69275 -0.2451 0.4290 1.4535 H 0 0 0 0 0 0 | |
| 69276 0.3143 -0.4286 0.0149 H 0 0 0 0 0 0 | |
| 69277 1.8654 -0.2625 2.6626 H 0 0 0 0 0 0 | |
| 69278 2.3988 -1.1157 1.2349 H 0 0 0 0 0 0 | |
| 69279 1 2 2 0 0 0 | |
| 69280 1 6 1 0 0 0 | |
| 69281 2 3 1 0 0 0 | |
| 69282 2 11 1 0 0 0 | |
| 69283 3 4 2 0 0 0 | |
| 69284 4 5 1 0 0 0 | |
| 69285 4 7 1 0 0 0 | |
| 69286 5 6 2 0 0 0 | |
| 69287 5 9 1 0 0 0 | |
| 69288 6 10 1 0 0 0 | |
| 69289 7 8 1 0 0 0 | |
| 69290 8 9 2 0 0 0 | |
| 69291 8 24 1 0 0 0 | |
| 69292 9 22 1 0 0 0 | |
| 69293 10 25 1 0 0 0 | |
| 69294 10 26 1 0 0 0 | |
| 69295 11 27 1 0 0 0 | |
| 69296 11 28 1 0 0 0 | |
| 69297 12 13 2 0 0 0 | |
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| 69301 13 29 1 0 0 0 | |
| 69302 14 15 2 0 0 0 | |
| 69303 14 20 1 0 0 0 | |
| 69304 15 16 1 0 0 0 | |
| 69305 15 30 1 0 0 0 | |
| 69306 16 17 2 0 0 0 | |
| 69307 16 31 1 0 0 0 | |
| 69308 17 18 1 0 0 0 | |
| 69309 18 19 1 0 0 0 | |
| 69310 19 32 1 0 0 0 | |
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| 69314 21 35 1 0 0 0 | |
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| 69319 22 39 1 0 0 0 | |
| 69320 23 40 1 0 0 0 | |
| 69321 23 41 1 0 0 0 | |
| 69322 M END | |
| 69323 > <Name> | |
| 69324 40-9 | |
| 69325 | |
| 69326 > <Family> | |
| 69327 N.2 | |
| 69328 | |
| 69329 > <PC_uM> | |
| 69330 28.000000 | |
| 69331 | |
| 69332 > <TG_uM> | |
| 69333 5.800000 | |
| 69334 | |
| 69335 > <RL_uM> | |
| 69336 3.100000 | |
| 69337 | |
| 69338 > <set> | |
| 69339 1 | |
| 69340 | |
| 69341 $$$$ | |
| 69342 40-10 | |
| 69343 Cerius2 12180216033D 1 1.00000 | |
| 69344 Structure written by MMmdl. | |
| 69345 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 69346 -4.5850 -0.7551 0.6213 N 0 0 0 0 0 0 | |
| 69347 -4.8467 -1.9995 1.0296 C 0 0 0 0 0 0 | |
| 69348 -3.9392 -2.9125 1.3491 N 0 0 0 0 0 0 | |
| 69349 -2.6756 -2.4764 1.2314 C 0 0 0 0 0 0 | |
| 69350 -2.2597 -1.2169 0.8248 C 0 0 0 0 0 0 | |
| 69351 -3.3078 -0.3308 0.5044 C 0 0 0 0 0 0 | |
| 69352 -1.3894 -3.5257 1.6012 S 0 0 0 0 0 0 | |
| 69353 -0.2357 -2.3291 1.2343 C 0 0 0 0 0 0 | |
| 69354 -0.8064 -1.1320 0.8331 C 0 0 0 0 0 0 | |
| 69355 -3.1462 0.9598 0.0678 N 0 0 0 0 0 0 | |
| 69356 -6.1572 -2.3590 1.1233 N 0 0 0 0 0 0 | |
| 69357 2.4241 1.5116 -0.9830 C 0 0 0 0 0 0 | |
| 69358 2.7508 2.3133 0.1264 C 0 0 0 0 0 0 | |
| 69359 4.0593 2.3872 0.6084 C 0 0 0 0 0 0 | |
| 69360 5.0557 1.6521 -0.0267 C 0 0 0 0 0 0 | |
| 69361 4.7468 0.8507 -1.1339 C 0 0 0 0 0 0 | |
| 69362 3.4381 0.7731 -1.6186 C 0 0 0 0 0 0 | |
| 69363 3.0503 0.0223 -2.6966 O 0 0 0 0 0 0 | |
| 69364 4.0485 -0.7696 -3.3369 C 0 0 0 0 0 0 | |
| 69365 4.2280 3.2029 1.6925 O 0 0 0 0 0 0 | |
| 69366 5.5501 3.3047 2.2196 C 0 0 0 0 0 0 | |
| 69367 0.9850 1.4600 -1.4515 C 0 0 0 0 0 0 | |
| 69368 0.2428 0.1817 -1.0462 C 0 0 0 0 0 0 | |
| 69369 0.0244 0.0701 0.4662 C 0 0 0 0 0 0 | |
| 69370 0.8197 -2.5541 1.3305 H 0 0 0 0 0 0 | |
| 69371 -2.2473 1.3873 -0.0889 H 0 0 0 0 0 0 | |
| 69372 -3.9738 1.5058 -0.1408 H 0 0 0 0 0 0 | |
| 69373 -6.4016 -3.2904 1.4255 H 0 0 0 0 0 0 | |
| 69374 -6.8753 -1.6904 0.8866 H 0 0 0 0 0 0 | |
| 69375 1.9712 2.8876 0.6267 H 0 0 0 0 0 0 | |
| 69376 6.0896 1.6749 0.3078 H 0 0 0 0 0 0 | |
| 69377 5.5631 0.2999 -1.5945 H 0 0 0 0 0 0 | |
| 69378 3.5663 -1.3146 -4.1540 H 0 0 0 0 0 0 | |
| 69379 4.4689 -1.5079 -2.6462 H 0 0 0 0 0 0 | |
| 69380 4.8306 -0.1392 -3.7724 H 0 0 0 0 0 0 | |
| 69381 5.5154 3.9864 3.0748 H 0 0 0 0 0 0 | |
| 69382 6.2364 3.7307 1.4803 H 0 0 0 0 0 0 | |
| 69383 5.9056 2.3339 2.5802 H 0 0 0 0 0 0 | |
| 69384 0.9692 1.5570 -2.5447 H 0 0 0 0 0 0 | |
| 69385 0.4379 2.3355 -1.0786 H 0 0 0 0 0 0 | |
| 69386 0.7795 -0.7049 -1.4062 H 0 0 0 0 0 0 | |
| 69387 -0.7282 0.1770 -1.5570 H 0 0 0 0 0 0 | |
| 69388 0.9953 -0.0089 0.9719 H 0 0 0 0 0 0 | |
| 69389 -0.4404 0.9787 0.8633 H 0 0 0 0 0 0 | |
| 69390 1 2 2 0 0 0 | |
| 69391 1 6 1 0 0 0 | |
| 69392 2 3 1 0 0 0 | |
| 69393 2 11 1 0 0 0 | |
| 69394 3 4 2 0 0 0 | |
| 69395 4 5 1 0 0 0 | |
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| 69398 5 9 1 0 0 0 | |
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| 69402 8 25 1 0 0 0 | |
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| 69404 10 26 1 0 0 0 | |
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| 69406 11 28 1 0 0 0 | |
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| 69410 12 22 1 0 0 0 | |
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| 69414 14 20 1 0 0 0 | |
| 69415 15 16 1 0 0 0 | |
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| 69421 19 33 1 0 0 0 | |
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| 69423 19 35 1 0 0 0 | |
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| 69425 21 36 1 0 0 0 | |
| 69426 21 37 1 0 0 0 | |
| 69427 21 38 1 0 0 0 | |
| 69428 22 23 1 0 0 0 | |
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| 69430 22 40 1 0 0 0 | |
| 69431 23 24 1 0 0 0 | |
| 69432 23 41 1 0 0 0 | |
| 69433 23 42 1 0 0 0 | |
| 69434 24 43 1 0 0 0 | |
| 69435 24 44 1 0 0 0 | |
| 69436 M END | |
| 69437 > <Name> | |
| 69438 40-10 | |
| 69439 | |
| 69440 > <Family> | |
| 69441 N.2 | |
| 69442 | |
| 69443 > <PC_uM> | |
| 69444 55.000000 | |
| 69445 | |
| 69446 > <TG_uM> | |
| 69447 24.000000 | |
| 69448 | |
| 69449 > <RL_uM> | |
| 69450 26.000000 | |
| 69451 | |
| 69452 > <set> | |
| 69453 0 | |
| 69454 | |
| 69455 $$$$ | |
| 69456 40-table2-1 | |
| 69457 Cerius2 12180216033D 1 1.00000 | |
| 69458 Structure written by MMmdl. | |
| 69459 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 69460 -4.0153 0.1188 -0.5659 N 0 0 0 0 0 0 | |
| 69461 -4.0065 -1.0980 -0.0147 C 0 0 0 0 0 0 | |
| 69462 -2.9389 -1.7150 0.4753 N 0 0 0 0 0 0 | |
| 69463 -1.8097 -0.9971 0.3710 C 0 0 0 0 0 0 | |
| 69464 -1.6734 0.2670 -0.1772 C 0 0 0 0 0 0 | |
| 69465 -2.8708 0.8292 -0.6619 C 0 0 0 0 0 0 | |
| 69466 -0.3498 -1.6369 0.9523 S 0 0 0 0 0 0 | |
| 69467 0.5236 -0.2425 0.4892 C 0 0 0 0 0 0 | |
| 69468 -0.2876 0.7106 -0.1157 C 0 0 0 0 0 0 | |
| 69469 0.2014 2.0249 -0.6423 C 0 0 0 0 0 0 | |
| 69470 -2.9787 2.0713 -1.2353 N 0 0 0 0 0 0 | |
| 69471 -5.1962 -1.7584 0.0493 N 0 0 0 0 0 0 | |
| 69472 1.9587 -0.1963 0.7784 C 0 0 0 0 0 0 | |
| 69473 2.8631 -0.9686 0.0369 C 0 0 0 0 0 0 | |
| 69474 4.2311 -0.9132 0.3135 C 0 0 0 0 0 0 | |
| 69475 4.7051 -0.0855 1.3303 C 0 0 0 0 0 0 | |
| 69476 3.8135 0.6886 2.0713 C 0 0 0 0 0 0 | |
| 69477 2.4452 0.6349 1.7964 C 0 0 0 0 0 0 | |
| 69478 -0.2526 2.8494 -0.0836 H 0 0 0 0 0 0 | |
| 69479 -0.0538 2.1281 -1.7019 H 0 0 0 0 0 0 | |
| 69480 1.2874 2.1289 -0.5628 H 0 0 0 0 0 0 | |
| 69481 -2.1988 2.7020 -1.3440 H 0 0 0 0 0 0 | |
| 69482 -3.8905 2.3850 -1.5462 H 0 0 0 0 0 0 | |
| 69483 -5.2369 -2.6803 0.4579 H 0 0 0 0 0 0 | |
| 69484 -6.0296 -1.3199 -0.3136 H 0 0 0 0 0 0 | |
| 69485 2.5100 -1.6162 -0.7642 H 0 0 0 0 0 0 | |
| 69486 4.9275 -1.5162 -0.2667 H 0 0 0 0 0 0 | |
| 69487 5.7716 -0.0430 1.5450 H 0 0 0 0 0 0 | |
| 69488 4.1833 1.3357 2.8648 H 0 0 0 0 0 0 | |
| 69489 1.7611 1.2453 2.3842 H 0 0 0 0 0 0 | |
| 69490 1 2 2 0 0 0 | |
| 69491 1 6 1 0 0 0 | |
| 69492 2 3 1 0 0 0 | |
| 69493 2 12 1 0 0 0 | |
| 69494 3 4 2 0 0 0 | |
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| 69518 16 28 1 0 0 0 | |
| 69519 17 18 2 0 0 0 | |
| 69520 17 29 1 0 0 0 | |
| 69521 18 30 1 0 0 0 | |
| 69522 M END | |
| 69523 > <Name> | |
| 69524 40-table2-1 | |
| 69525 | |
| 69526 > <Family> | |
| 69527 N.2 | |
| 69528 | |
| 69529 > <PC_uM> | |
| 69530 26.000000 | |
| 69531 | |
| 69532 > <TG_uM> | |
| 69533 3.900000 | |
| 69534 | |
| 69535 > <RL_uM> | |
| 69536 57.000000 | |
| 69537 | |
| 69538 > <set> | |
| 69539 1 | |
| 69540 | |
| 69541 $$$$ | |
| 69542 40-table2-2 | |
| 69543 Cerius2 12180216033D 1 1.00000 | |
| 69544 Structure written by MMmdl. | |
| 69545 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 69546 -4.1538 -0.1285 -1.0027 N 0 0 0 0 0 0 | |
| 69547 -3.9913 -1.4386 -1.2075 C 0 0 0 0 0 0 | |
| 69548 -2.8561 -2.1082 -1.0537 N 0 0 0 0 0 0 | |
| 69549 -1.8302 -1.3400 -0.6552 C 0 0 0 0 0 0 | |
| 69550 -1.8568 0.0213 -0.4038 C 0 0 0 0 0 0 | |
| 69551 -3.1111 0.6310 -0.6033 C 0 0 0 0 0 0 | |
| 69552 -0.3021 -2.0367 -0.4133 S 0 0 0 0 0 0 | |
| 69553 0.3833 -0.5385 0.0406 C 0 0 0 0 0 0 | |
| 69554 -0.5455 0.4953 0.0174 C 0 0 0 0 0 0 | |
| 69555 -0.2398 1.9151 0.3840 C 0 0 0 0 0 0 | |
| 69556 -3.3714 1.9666 -0.4258 N 0 0 0 0 0 0 | |
| 69557 -5.0852 -2.1438 -1.6094 N 0 0 0 0 0 0 | |
| 69558 1.8088 -0.5020 0.3732 C 0 0 0 0 0 0 | |
| 69559 2.2747 -1.0432 1.5779 C 0 0 0 0 0 0 | |
| 69560 3.6354 -0.9983 1.8935 C 0 0 0 0 0 0 | |
| 69561 4.5425 -0.4101 1.0088 C 0 0 0 0 0 0 | |
| 69562 4.0838 0.1356 -0.1956 C 0 0 0 0 0 0 | |
| 69563 2.7215 0.0898 -0.5104 C 0 0 0 0 0 0 | |
| 69564 6.2113 -0.3868 1.4595 Cl 0 0 0 0 0 0 | |
| 69565 5.1491 0.8814 -1.3361 Cl 0 0 0 0 0 0 | |
| 69566 0.7867 2.0432 0.7396 H 0 0 0 0 0 0 | |
| 69567 -0.9021 2.2506 1.1885 H 0 0 0 0 0 0 | |
| 69568 -0.3737 2.5677 -0.4846 H 0 0 0 0 0 0 | |
| 69569 -2.6702 2.6367 -0.1479 H 0 0 0 0 0 0 | |
| 69570 -4.3095 2.3060 -0.6022 H 0 0 0 0 0 0 | |
| 69571 -5.0087 -3.1361 -1.7769 H 0 0 0 0 0 0 | |
| 69572 -5.9656 -1.6673 -1.7378 H 0 0 0 0 0 0 | |
| 69573 1.5824 -1.5010 2.2833 H 0 0 0 0 0 0 | |
| 69574 3.9774 -1.4246 2.8343 H 0 0 0 0 0 0 | |
| 69575 2.3689 0.5147 -1.4483 H 0 0 0 0 0 0 | |
| 69576 1 2 2 0 0 0 | |
| 69577 1 6 1 0 0 0 | |
| 69578 2 3 1 0 0 0 | |
| 69579 2 12 1 0 0 0 | |
| 69580 3 4 2 0 0 0 | |
| 69581 4 5 1 0 0 0 | |
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| 69583 5 6 2 0 0 0 | |
| 69584 5 9 1 0 0 0 | |
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| 69586 7 8 1 0 0 0 | |
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| 69588 8 13 1 0 0 0 | |
| 69589 9 10 1 0 0 0 | |
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| 69592 10 23 1 0 0 0 | |
| 69593 11 24 1 0 0 0 | |
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| 69596 12 27 1 0 0 0 | |
| 69597 13 14 2 0 0 0 | |
| 69598 13 18 1 0 0 0 | |
| 69599 14 15 1 0 0 0 | |
| 69600 14 28 1 0 0 0 | |
| 69601 15 16 2 0 0 0 | |
| 69602 15 29 1 0 0 0 | |
| 69603 16 17 1 0 0 0 | |
| 69604 16 19 1 0 0 0 | |
| 69605 17 18 2 0 0 0 | |
| 69606 17 20 1 0 0 0 | |
| 69607 18 30 1 0 0 0 | |
| 69608 M END | |
| 69609 > <Name> | |
| 69610 40-table2-2 | |
| 69611 | |
| 69612 > <Family> | |
| 69613 N.2 | |
| 69614 | |
| 69615 > <PC_uM> | |
| 69616 16.000000 | |
| 69617 | |
| 69618 > <TG_uM> | |
| 69619 >28 | |
| 69620 | |
| 69621 > <RL_uM> | |
| 69622 4.600000 | |
| 69623 | |
| 69624 > <set> | |
| 69625 2 | |
| 69626 | |
| 69627 $$$$ | |
| 69628 40-table2-3 | |
| 69629 Cerius2 12180216033D 1 1.00000 | |
| 69630 Structure written by MMmdl. | |
| 69631 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 69632 -3.5977 0.2149 -2.3472 N 0 0 0 0 0 0 | |
| 69633 -3.6928 -1.1145 -2.4368 C 0 0 0 0 0 0 | |
| 69634 -2.6800 -1.9675 -2.3523 N 0 0 0 0 0 0 | |
| 69635 -1.4913 -1.3718 -2.1703 C 0 0 0 0 0 0 | |
| 69636 -1.2457 -0.0136 -2.0708 C 0 0 0 0 0 0 | |
| 69637 -2.3942 0.7985 -2.1598 C 0 0 0 0 0 0 | |
| 69638 -0.0894 -2.3163 -2.0378 S 0 0 0 0 0 0 | |
| 69639 0.9096 -0.9401 -1.8319 C 0 0 0 0 0 0 | |
| 69640 0.1789 0.2434 -1.9007 C 0 0 0 0 0 0 | |
| 69641 0.7754 1.6134 -1.8031 C 0 0 0 0 0 0 | |
| 69642 -2.3983 2.1674 -2.0620 N 0 0 0 0 0 0 | |
| 69643 -4.9364 -1.6356 -2.6303 N 0 0 0 0 0 0 | |
| 69644 2.8311 -0.9821 -0.1902 C 0 0 0 0 0 0 | |
| 69645 2.5263 -1.9650 0.7638 C 0 0 0 0 0 0 | |
| 69646 2.9253 -1.8132 2.0933 C 0 0 0 0 0 0 | |
| 69647 3.6348 -0.6797 2.4845 C 0 0 0 0 0 0 | |
| 69648 3.9487 0.3014 1.5465 C 0 0 0 0 0 0 | |
| 69649 3.5512 0.1510 0.2165 C 0 0 0 0 0 0 | |
| 69650 2.3941 -1.1434 -1.6327 C 0 0 0 0 0 0 | |
| 69651 1.8666 1.5964 -1.8501 H 0 0 0 0 0 0 | |
| 69652 0.4850 2.0866 -0.8597 H 0 0 0 0 0 0 | |
| 69653 0.4370 2.2380 -2.6359 H 0 0 0 0 0 0 | |
| 69654 -1.5707 2.7122 -1.8720 H 0 0 0 0 0 0 | |
| 69655 -3.2838 2.6556 -2.1253 H 0 0 0 0 0 0 | |
| 69656 -5.0548 -2.6349 -2.7077 H 0 0 0 0 0 0 | |
| 69657 -5.7304 -1.0166 -2.7022 H 0 0 0 0 0 0 | |
| 69658 1.9757 -2.8601 0.4770 H 0 0 0 0 0 0 | |
| 69659 2.6820 -2.5819 2.8249 H 0 0 0 0 0 0 | |
| 69660 3.9451 -0.5616 3.5211 H 0 0 0 0 0 0 | |
| 69661 4.5053 1.1863 1.8504 H 0 0 0 0 0 0 | |
| 69662 3.8114 0.9278 -0.5012 H 0 0 0 0 0 0 | |
| 69663 2.9420 -0.4394 -2.2722 H 0 0 0 0 0 0 | |
| 69664 2.7057 -2.1383 -1.9784 H 0 0 0 0 0 0 | |
| 69665 1 2 2 0 0 0 | |
| 69666 1 6 1 0 0 0 | |
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| 69686 13 14 2 0 0 0 | |
| 69687 13 18 1 0 0 0 | |
| 69688 13 19 1 0 0 0 | |
| 69689 14 15 1 0 0 0 | |
| 69690 14 27 1 0 0 0 | |
| 69691 15 16 2 0 0 0 | |
| 69692 15 28 1 0 0 0 | |
| 69693 16 17 1 0 0 0 | |
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| 69695 17 18 2 0 0 0 | |
| 69696 17 30 1 0 0 0 | |
| 69697 18 31 1 0 0 0 | |
| 69698 19 32 1 0 0 0 | |
| 69699 19 33 1 0 0 0 | |
| 69700 M END | |
| 69701 > <Name> | |
| 69702 40-table2-3 | |
| 69703 | |
| 69704 > <Family> | |
| 69705 N.2 | |
| 69706 | |
| 69707 > <PC_uM> | |
| 69708 35.000000 | |
| 69709 | |
| 69710 > <TG_uM> | |
| 69711 6.200000 | |
| 69712 | |
| 69713 > <RL_uM> | |
| 69714 14.000000 | |
| 69715 | |
| 69716 > <set> | |
| 69717 2 | |
| 69718 | |
| 69719 $$$$ | |
| 69720 40-table-2-4 | |
| 69721 Cerius2 12180216033D 1 1.00000 | |
| 69722 Structure written by MMmdl. | |
| 69723 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 69724 -2.7420 -1.4901 0.5920 N 0 0 0 0 0 0 | |
| 69725 -2.8469 -2.7875 0.2874 C 0 0 0 0 0 0 | |
| 69726 -1.8472 -3.5775 -0.0872 N 0 0 0 0 0 0 | |
| 69727 -0.6617 -2.9505 -0.1420 C 0 0 0 0 0 0 | |
| 69728 -0.4121 -1.6201 0.1449 C 0 0 0 0 0 0 | |
| 69729 -1.5410 -0.8752 0.5317 C 0 0 0 0 0 0 | |
| 69730 0.7307 -3.8094 -0.6035 S 0 0 0 0 0 0 | |
| 69731 1.7255 -2.4280 -0.4372 C 0 0 0 0 0 0 | |
| 69732 0.9927 -1.3215 -0.0308 C 0 0 0 0 0 0 | |
| 69733 -1.5188 0.4574 0.8603 N 0 0 0 0 0 0 | |
| 69734 -4.0874 -3.3444 0.3691 N 0 0 0 0 0 0 | |
| 69735 1.6459 -0.0372 0.1726 C 0 0 0 0 0 0 | |
| 69736 2.1759 0.2893 1.4265 C 0 0 0 0 0 0 | |
| 69737 2.8006 1.5239 1.6211 C 0 0 0 0 0 0 | |
| 69738 2.8927 2.4288 0.5643 C 0 0 0 0 0 0 | |
| 69739 2.3643 2.1109 -0.6863 C 0 0 0 0 0 0 | |
| 69740 1.7394 0.8769 -0.8835 C 0 0 0 0 0 0 | |
| 69741 3.1902 -2.5342 -0.7248 C 0 0 0 0 0 0 | |
| 69742 3.6632 3.9492 0.8054 Cl 0 0 0 0 0 0 | |
| 69743 -0.6692 1.0049 0.8463 H 0 0 0 0 0 0 | |
| 69744 -2.3825 0.9131 1.1277 H 0 0 0 0 0 0 | |
| 69745 -4.2146 -4.3209 0.1480 H 0 0 0 0 0 0 | |
| 69746 -4.8717 -2.7747 0.6501 H 0 0 0 0 0 0 | |
| 69747 2.1075 -0.4108 2.2573 H 0 0 0 0 0 0 | |
| 69748 3.2105 1.7694 2.5980 H 0 0 0 0 0 0 | |
| 69749 2.4334 2.8151 -1.5121 H 0 0 0 0 0 0 | |
| 69750 1.3289 0.6373 -1.8629 H 0 0 0 0 0 0 | |
| 69751 3.4719 -1.8407 -1.5240 H 0 0 0 0 0 0 | |
| 69752 3.4807 -3.5412 -1.0422 H 0 0 0 0 0 0 | |
| 69753 3.7715 -2.2873 0.1696 H 0 0 0 0 0 0 | |
| 69754 1 2 2 0 0 0 | |
| 69755 1 6 1 0 0 0 | |
| 69756 2 3 1 0 0 0 | |
| 69757 2 11 1 0 0 0 | |
| 69758 3 4 2 0 0 0 | |
| 69759 4 5 1 0 0 0 | |
| 69760 4 7 1 0 0 0 | |
| 69761 5 6 2 0 0 0 | |
| 69762 5 9 1 0 0 0 | |
| 69763 6 10 1 0 0 0 | |
| 69764 7 8 1 0 0 0 | |
| 69765 8 9 2 0 0 0 | |
| 69766 8 18 1 0 0 0 | |
| 69767 9 12 1 0 0 0 | |
| 69768 10 20 1 0 0 0 | |
| 69769 10 21 1 0 0 0 | |
| 69770 11 22 1 0 0 0 | |
| 69771 11 23 1 0 0 0 | |
| 69772 12 13 2 0 0 0 | |
| 69773 12 17 1 0 0 0 | |
| 69774 13 14 1 0 0 0 | |
| 69775 13 24 1 0 0 0 | |
| 69776 14 15 2 0 0 0 | |
| 69777 14 25 1 0 0 0 | |
| 69778 15 16 1 0 0 0 | |
| 69779 15 19 1 0 0 0 | |
| 69780 16 17 2 0 0 0 | |
| 69781 16 26 1 0 0 0 | |
| 69782 17 27 1 0 0 0 | |
| 69783 18 28 1 0 0 0 | |
| 69784 18 29 1 0 0 0 | |
| 69785 18 30 1 0 0 0 | |
| 69786 M END | |
| 69787 > <Name> | |
| 69788 40-table-2-4 | |
| 69789 | |
| 69790 > <Family> | |
| 69791 N.2 | |
| 69792 | |
| 69793 > <PC_uM> | |
| 69794 >100 | |
| 69795 | |
| 69796 > <TG_uM> | |
| 69797 >70 | |
| 69798 | |
| 69799 > <RL_uM> | |
| 69800 >100 | |
| 69801 | |
| 69802 > <set> | |
| 69803 0 | |
| 69804 | |
| 69805 $$$$ | |
| 69806 40-table-2-5 | |
| 69807 Cerius2 12180216033D 1 1.00000 | |
| 69808 Structure written by MMmdl. | |
| 69809 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 69810 -3.1310 -0.7014 -1.4586 N 0 0 0 0 0 0 | |
| 69811 -3.4498 -1.7816 -0.7443 C 0 0 0 0 0 0 | |
| 69812 -2.8210 -2.1904 0.3469 N 0 0 0 0 0 0 | |
| 69813 -1.7949 -1.4030 0.7041 C 0 0 0 0 0 0 | |
| 69814 -1.3500 -0.2571 0.0622 C 0 0 0 0 0 0 | |
| 69815 -2.0899 0.0798 -1.0930 C 0 0 0 0 0 0 | |
| 69816 -0.9014 -1.7946 2.0895 S 0 0 0 0 0 0 | |
| 69817 0.1062 -0.4313 1.9112 C 0 0 0 0 0 0 | |
| 69818 -0.2018 0.3145 0.7730 C 0 0 0 0 0 0 | |
| 69819 -1.8587 1.1514 -1.9175 N 0 0 0 0 0 0 | |
| 69820 -4.5088 -2.5221 -1.1747 N 0 0 0 0 0 0 | |
| 69821 1.8209 1.1357 -0.3025 C 0 0 0 0 0 0 | |
| 69822 1.8130 0.5369 -1.5722 C 0 0 0 0 0 0 | |
| 69823 3.0069 0.1592 -2.1918 C 0 0 0 0 0 0 | |
| 69824 4.2258 0.3811 -1.5557 C 0 0 0 0 0 0 | |
| 69825 4.2528 0.9842 -0.3009 C 0 0 0 0 0 0 | |
| 69826 3.0601 1.3626 0.3193 C 0 0 0 0 0 0 | |
| 69827 1.1782 -0.1971 2.9302 C 0 0 0 0 0 0 | |
| 69828 0.5418 1.5681 0.3819 C 0 0 0 0 0 0 | |
| 69829 -1.0885 1.7918 -1.8198 H 0 0 0 0 0 0 | |
| 69830 -2.4626 1.2692 -2.7229 H 0 0 0 0 0 0 | |
| 69831 -4.7846 -3.3476 -0.6639 H 0 0 0 0 0 0 | |
| 69832 -5.0109 -2.2388 -2.0031 H 0 0 0 0 0 0 | |
| 69833 0.8760 0.3559 -2.0950 H 0 0 0 0 0 0 | |
| 69834 2.9836 -0.3079 -3.1750 H 0 0 0 0 0 0 | |
| 69835 5.1552 0.0867 -2.0397 H 0 0 0 0 0 0 | |
| 69836 5.2045 1.1631 0.1967 H 0 0 0 0 0 0 | |
| 69837 3.1064 1.8381 1.2986 H 0 0 0 0 0 0 | |
| 69838 1.2993 0.8708 3.1352 H 0 0 0 0 0 0 | |
| 69839 2.1330 -0.5932 2.5700 H 0 0 0 0 0 0 | |
| 69840 0.9489 -0.6822 3.8852 H 0 0 0 0 0 0 | |
| 69841 0.7627 2.1650 1.2751 H 0 0 0 0 0 0 | |
| 69842 -0.0331 2.2301 -0.2656 H 0 0 0 0 0 0 | |
| 69843 1 2 2 0 0 0 | |
| 69844 1 6 1 0 0 0 | |
| 69845 2 3 1 0 0 0 | |
| 69846 2 11 1 0 0 0 | |
| 69847 3 4 2 0 0 0 | |
| 69848 4 5 1 0 0 0 | |
| 69849 4 7 1 0 0 0 | |
| 69850 5 6 2 0 0 0 | |
| 69851 5 9 1 0 0 0 | |
| 69852 6 10 1 0 0 0 | |
| 69853 7 8 1 0 0 0 | |
| 69854 8 9 2 0 0 0 | |
| 69855 8 18 1 0 0 0 | |
| 69856 9 19 1 0 0 0 | |
| 69857 10 20 1 0 0 0 | |
| 69858 10 21 1 0 0 0 | |
| 69859 11 22 1 0 0 0 | |
| 69860 11 23 1 0 0 0 | |
| 69861 12 13 2 0 0 0 | |
| 69862 12 17 1 0 0 0 | |
| 69863 12 19 1 0 0 0 | |
| 69864 13 14 1 0 0 0 | |
| 69865 13 24 1 0 0 0 | |
| 69866 14 15 2 0 0 0 | |
| 69867 14 25 1 0 0 0 | |
| 69868 15 16 1 0 0 0 | |
| 69869 15 26 1 0 0 0 | |
| 69870 16 17 2 0 0 0 | |
| 69871 16 27 1 0 0 0 | |
| 69872 17 28 1 0 0 0 | |
| 69873 18 29 1 0 0 0 | |
| 69874 18 30 1 0 0 0 | |
| 69875 18 31 1 0 0 0 | |
| 69876 19 32 1 0 0 0 | |
| 69877 19 33 1 0 0 0 | |
| 69878 M END | |
| 69879 > <Name> | |
| 69880 40-table-2-5 | |
| 69881 | |
| 69882 > <Family> | |
| 69883 N.2 | |
| 69884 | |
| 69885 > <PC_uM> | |
| 69886 >100 | |
| 69887 | |
| 69888 > <TG_uM> | |
| 69889 >100 | |
| 69890 | |
| 69891 > <RL_uM> | |
| 69892 >37 | |
| 69893 | |
| 69894 > <set> | |
| 69895 0 | |
| 69896 | |
| 69897 $$$$ | |
| 69898 40-table-2-6 | |
| 69899 Cerius2 12180216033D 1 1.00000 | |
| 69900 Structure written by MMmdl. | |
| 69901 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 69902 -2.7166 0.0031 -0.3989 N 0 0 0 0 0 0 | |
| 69903 -2.8258 -1.3053 -0.1474 C 0 0 0 0 0 0 | |
| 69904 -1.8183 -2.1300 0.1131 N 0 0 0 0 0 0 | |
| 69905 -0.6200 -1.5257 0.1154 C 0 0 0 0 0 0 | |
| 69906 -0.3643 -0.1825 -0.1163 C 0 0 0 0 0 0 | |
| 69907 -1.5029 0.5951 -0.3971 C 0 0 0 0 0 0 | |
| 69908 0.7874 -2.4353 0.4196 S 0 0 0 0 0 0 | |
| 69909 1.7756 -1.0649 0.2527 C 0 0 0 0 0 0 | |
| 69910 1.0539 0.0876 -0.0090 C 0 0 0 0 0 0 | |
| 69911 -1.4801 1.9367 -0.6856 N 0 0 0 0 0 0 | |
| 69912 -4.0803 -1.8362 -0.1640 N 0 0 0 0 0 0 | |
| 69913 1.7416 1.4139 -0.1822 C 0 0 0 0 0 0 | |
| 69914 3.2638 -1.1426 0.4157 C 0 0 0 0 0 0 | |
| 69915 3.9305 0.1189 -0.1487 C 0 0 0 0 0 0 | |
| 69916 3.1990 1.3872 0.3053 C 0 0 0 0 0 0 | |
| 69917 -0.6259 2.4692 -0.7617 H 0 0 0 0 0 0 | |
| 69918 -2.3542 2.4061 -0.8900 H 0 0 0 0 0 0 | |
| 69919 -4.2111 -2.8201 0.0187 H 0 0 0 0 0 0 | |
| 69920 -4.8709 -1.2403 -0.3601 H 0 0 0 0 0 0 | |
| 69921 1.2070 2.1946 0.3694 H 0 0 0 0 0 0 | |
| 69922 1.7201 1.6805 -1.2460 H 0 0 0 0 0 0 | |
| 69923 3.6703 -2.0258 -0.0900 H 0 0 0 0 0 0 | |
| 69924 3.4997 -1.2328 1.4833 H 0 0 0 0 0 0 | |
| 69925 3.9321 0.0773 -1.2455 H 0 0 0 0 0 0 | |
| 69926 4.9776 0.1539 0.1724 H 0 0 0 0 0 0 | |
| 69927 3.2186 1.4382 1.4017 H 0 0 0 0 0 0 | |
| 69928 3.7232 2.2758 -0.0641 H 0 0 0 0 0 0 | |
| 69929 1 2 2 0 0 0 | |
| 69930 1 6 1 0 0 0 | |
| 69931 2 3 1 0 0 0 | |
| 69932 2 11 1 0 0 0 | |
| 69933 3 4 2 0 0 0 | |
| 69934 4 5 1 0 0 0 | |
| 69935 4 7 1 0 0 0 | |
| 69936 5 6 2 0 0 0 | |
| 69937 5 9 1 0 0 0 | |
| 69938 6 10 1 0 0 0 | |
| 69939 7 8 1 0 0 0 | |
| 69940 8 9 2 0 0 0 | |
| 69941 8 13 1 0 0 0 | |
| 69942 9 12 1 0 0 0 | |
| 69943 10 16 1 0 0 0 | |
| 69944 10 17 1 0 0 0 | |
| 69945 11 18 1 0 0 0 | |
| 69946 11 19 1 0 0 0 | |
| 69947 12 15 1 0 0 0 | |
| 69948 12 20 1 0 0 0 | |
| 69949 12 21 1 0 0 0 | |
| 69950 13 14 1 0 0 0 | |
| 69951 13 22 1 0 0 0 | |
| 69952 13 23 1 0 0 0 | |
| 69953 14 15 1 0 0 0 | |
| 69954 14 24 1 0 0 0 | |
| 69955 14 25 1 0 0 0 | |
| 69956 15 26 1 0 0 0 | |
| 69957 15 27 1 0 0 0 | |
| 69958 M END | |
| 69959 > <Name> | |
| 69960 40-table-2-6 | |
| 69961 | |
| 69962 > <Family> | |
| 69963 N.2 | |
| 69964 | |
| 69965 > <PC_uM> | |
| 69966 2.100000 | |
| 69967 | |
| 69968 > <TG_uM> | |
| 69969 2.800000 | |
| 69970 | |
| 69971 > <RL_uM> | |
| 69972 3.900000 | |
| 69973 | |
| 69974 > <set> | |
| 69975 2 | |
| 69976 | |
| 69977 $$$$ | |
| 69978 40-table-2-7 | |
| 69979 Cerius2 12180216033D 1 1.00000 | |
| 69980 Structure written by MMmdl. | |
| 69981 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 69982 -2.7568 -0.1192 -0.3373 N 0 0 0 0 0 0 | |
| 69983 -2.8047 -1.3233 0.2358 C 0 0 0 0 0 0 | |
| 69984 -1.7529 -2.0584 0.5652 N 0 0 0 0 0 0 | |
| 69985 -0.5795 -1.4910 0.2459 C 0 0 0 0 0 0 | |
| 69986 -0.3793 -0.2635 -0.3696 C 0 0 0 0 0 0 | |
| 69987 -1.5677 0.4483 -0.6389 C 0 0 0 0 0 0 | |
| 69988 0.8630 -2.3048 0.6187 S 0 0 0 0 0 0 | |
| 69989 1.8124 -1.0600 -0.0481 C 0 0 0 0 0 0 | |
| 69990 1.0446 -0.0365 -0.5871 C 0 0 0 0 0 0 | |
| 69991 -1.6450 1.7100 -1.1734 N 0 0 0 0 0 0 | |
| 69992 -4.0378 -1.8323 0.5108 N 0 0 0 0 0 0 | |
| 69993 3.3113 -1.1517 -0.0106 C 0 0 0 0 0 0 | |
| 69994 3.9358 0.0415 0.7173 C 0 0 0 0 0 0 | |
| 69995 3.9479 1.3403 -0.0947 C 0 0 0 0 0 0 | |
| 69996 2.5738 1.9627 -0.3645 C 0 0 0 0 0 0 | |
| 69997 1.6873 1.1279 -1.2902 C 0 0 0 0 0 0 | |
| 69998 -0.8472 2.3138 -1.2944 H 0 0 0 0 0 0 | |
| 69999 -2.5634 2.1252 -1.2804 H 0 0 0 0 0 0 | |
| 70000 -4.1206 -2.7385 0.9473 H 0 0 0 0 0 0 | |
| 70001 -4.8612 -1.2975 0.2769 H 0 0 0 0 0 0 | |
| 70002 3.7011 -1.2237 -1.0332 H 0 0 0 0 0 0 | |
| 70003 3.6226 -2.0690 0.5049 H 0 0 0 0 0 0 | |
| 70004 4.9790 -0.2128 0.9446 H 0 0 0 0 0 0 | |
| 70005 3.4381 0.2101 1.6806 H 0 0 0 0 0 0 | |
| 70006 4.4696 1.1741 -1.0454 H 0 0 0 0 0 0 | |
| 70007 4.5458 2.0760 0.4581 H 0 0 0 0 0 0 | |
| 70008 2.7439 2.9344 -0.8453 H 0 0 0 0 0 0 | |
| 70009 2.0614 2.1669 0.5838 H 0 0 0 0 0 0 | |
| 70010 0.9371 1.7782 -1.7387 H 0 0 0 0 0 0 | |
| 70011 2.2783 0.7524 -2.1361 H 0 0 0 0 0 0 | |
| 70012 1 2 2 0 0 0 | |
| 70013 1 6 1 0 0 0 | |
| 70014 2 3 1 0 0 0 | |
| 70015 2 11 1 0 0 0 | |
| 70016 3 4 2 0 0 0 | |
| 70017 4 5 1 0 0 0 | |
| 70018 4 7 1 0 0 0 | |
| 70019 5 6 2 0 0 0 | |
| 70020 5 9 1 0 0 0 | |
| 70021 6 10 1 0 0 0 | |
| 70022 7 8 1 0 0 0 | |
| 70023 8 9 2 0 0 0 | |
| 70024 8 12 1 0 0 0 | |
| 70025 9 16 1 0 0 0 | |
| 70026 10 17 1 0 0 0 | |
| 70027 10 18 1 0 0 0 | |
| 70028 11 19 1 0 0 0 | |
| 70029 11 20 1 0 0 0 | |
| 70030 12 13 1 0 0 0 | |
| 70031 12 21 1 0 0 0 | |
| 70032 12 22 1 0 0 0 | |
| 70033 13 14 1 0 0 0 | |
| 70034 13 23 1 0 0 0 | |
| 70035 13 24 1 0 0 0 | |
| 70036 14 15 1 0 0 0 | |
| 70037 14 25 1 0 0 0 | |
| 70038 14 26 1 0 0 0 | |
| 70039 15 16 1 0 0 0 | |
| 70040 15 27 1 0 0 0 | |
| 70041 15 28 1 0 0 0 | |
| 70042 16 29 1 0 0 0 | |
| 70043 16 30 1 0 0 0 | |
| 70044 M END | |
| 70045 > <Name> | |
| 70046 40-table-2-7 | |
| 70047 | |
| 70048 > <Family> | |
| 70049 N.2 | |
| 70050 | |
| 70051 > <PC_uM> | |
| 70052 1.400000 | |
| 70053 | |
| 70054 > <TG_uM> | |
| 70055 0.860000 | |
| 70056 | |
| 70057 > <RL_uM> | |
| 70058 1.300000 | |
| 70059 | |
| 70060 > <set> | |
| 70061 0 | |
| 70062 | |
| 70063 $$$$ | |
| 70064 40-table-2-8 | |
| 70065 Cerius2 12180216033D 1 1.00000 | |
| 70066 Structure written by MMmdl. | |
| 70067 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 70068 -2.8881 -0.1031 0.0348 N 0 0 0 0 0 0 | |
| 70069 -2.9867 -1.4087 0.2912 C 0 0 0 0 0 0 | |
| 70070 -1.9717 -2.2590 0.3413 N 0 0 0 0 0 0 | |
| 70071 -0.7836 -1.6944 0.0764 C 0 0 0 0 0 0 | |
| 70072 -0.5354 -0.3690 -0.2339 C 0 0 0 0 0 0 | |
| 70073 -1.6824 0.4542 -0.2133 C 0 0 0 0 0 0 | |
| 70074 0.6149 -2.6447 0.1267 S 0 0 0 0 0 0 | |
| 70075 1.6320 -1.3206 -0.2861 C 0 0 0 0 0 0 | |
| 70076 0.8868 -0.1637 -0.5195 C 0 0 0 0 0 0 | |
| 70077 -1.6937 1.8146 -0.3983 N 0 0 0 0 0 0 | |
| 70078 -4.2331 -1.9031 0.5304 N 0 0 0 0 0 0 | |
| 70079 1.4740 1.1394 -0.9906 C 0 0 0 0 0 0 | |
| 70080 3.1167 -1.6220 -0.3135 C 0 0 0 0 0 0 | |
| 70081 4.0821 -0.5137 -0.7205 C 0 0 0 0 0 0 | |
| 70082 4.3289 0.5900 0.3130 C 0 0 0 0 0 0 | |
| 70083 3.1229 1.2105 1.0148 C 0 0 0 0 0 0 | |
| 70084 2.1332 1.9564 0.1172 C 0 0 0 0 0 0 | |
| 70085 -0.8568 2.3766 -0.4195 H 0 0 0 0 0 0 | |
| 70086 -2.5803 2.2986 -0.3156 H 0 0 0 0 0 0 | |
| 70087 -4.3533 -2.8844 0.7331 H 0 0 0 0 0 0 | |
| 70088 -5.0287 -1.2826 0.5047 H 0 0 0 0 0 0 | |
| 70089 0.7060 1.7505 -1.4736 H 0 0 0 0 0 0 | |
| 70090 2.1722 0.9624 -1.8108 H 0 0 0 0 0 0 | |
| 70091 3.2682 -2.4531 -1.0169 H 0 0 0 0 0 0 | |
| 70092 3.4168 -1.9964 0.6747 H 0 0 0 0 0 0 | |
| 70093 3.8176 -0.0945 -1.6935 H 0 0 0 0 0 0 | |
| 70094 5.0584 -0.9873 -0.8982 H 0 0 0 0 0 0 | |
| 70095 4.9125 1.3860 -0.1664 H 0 0 0 0 0 0 | |
| 70096 4.9798 0.1748 1.0941 H 0 0 0 0 0 0 | |
| 70097 3.5051 1.9332 1.7483 H 0 0 0 0 0 0 | |
| 70098 2.6027 0.4532 1.6121 H 0 0 0 0 0 0 | |
| 70099 1.3477 2.3703 0.7628 H 0 0 0 0 0 0 | |
| 70100 2.6383 2.8176 -0.3375 H 0 0 0 0 0 0 | |
| 70101 1 2 2 0 0 0 | |
| 70102 1 6 1 0 0 0 | |
| 70103 2 3 1 0 0 0 | |
| 70104 2 11 1 0 0 0 | |
| 70105 3 4 2 0 0 0 | |
| 70106 4 5 1 0 0 0 | |
| 70107 4 7 1 0 0 0 | |
| 70108 5 6 2 0 0 0 | |
| 70109 5 9 1 0 0 0 | |
| 70110 6 10 1 0 0 0 | |
| 70111 7 8 1 0 0 0 | |
| 70112 8 9 2 0 0 0 | |
| 70113 8 13 1 0 0 0 | |
| 70114 9 12 1 0 0 0 | |
| 70115 10 18 1 0 0 0 | |
| 70116 10 19 1 0 0 0 | |
| 70117 11 20 1 0 0 0 | |
| 70118 11 21 1 0 0 0 | |
| 70119 12 17 1 0 0 0 | |
| 70120 12 22 1 0 0 0 | |
| 70121 12 23 1 0 0 0 | |
| 70122 13 14 1 0 0 0 | |
| 70123 13 24 1 0 0 0 | |
| 70124 13 25 1 0 0 0 | |
| 70125 14 15 1 0 0 0 | |
| 70126 14 26 1 0 0 0 | |
| 70127 14 27 1 0 0 0 | |
| 70128 15 16 1 0 0 0 | |
| 70129 15 28 1 0 0 0 | |
| 70130 15 29 1 0 0 0 | |
| 70131 16 17 1 0 0 0 | |
| 70132 16 30 1 0 0 0 | |
| 70133 16 31 1 0 0 0 | |
| 70134 17 32 1 0 0 0 | |
| 70135 17 33 1 0 0 0 | |
| 70136 M END | |
| 70137 > <Name> | |
| 70138 40-table-2-8 | |
| 70139 | |
| 70140 > <Family> | |
| 70141 N.2 | |
| 70142 | |
| 70143 > <PC_uM> | |
| 70144 6.500000 | |
| 70145 | |
| 70146 > <TG_uM> | |
| 70147 N/A | |
| 70148 | |
| 70149 > <RL_uM> | |
| 70150 1.900000 | |
| 70151 | |
| 70152 > <set> | |
| 70153 0 | |
| 70154 | |
| 70155 $$$$ | |
| 70156 40-table-2-9 | |
| 70157 Cerius2 12180216033D 1 1.00000 | |
| 70158 Structure written by MMmdl. | |
| 70159 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 70160 -2.1729 1.9683 -0.9146 N 0 0 0 0 0 0 | |
| 70161 -2.8084 0.8301 -1.1951 C 0 0 0 0 0 0 | |
| 70162 -2.2247 -0.3077 -1.5384 N 0 0 0 0 0 0 | |
| 70163 -0.8864 -0.2310 -1.5957 C 0 0 0 0 0 0 | |
| 70164 -0.0954 0.8767 -1.3368 C 0 0 0 0 0 0 | |
| 70165 -0.8236 2.0295 -0.9654 C 0 0 0 0 0 0 | |
| 70166 -0.0033 -1.6043 -2.0398 S 0 0 0 0 0 0 | |
| 70167 1.4942 -0.7907 -1.8795 C 0 0 0 0 0 0 | |
| 70168 1.3239 0.5556 -1.5385 C 0 0 0 0 0 0 | |
| 70169 -0.2884 3.2465 -0.6249 N 0 0 0 0 0 0 | |
| 70170 -4.1683 0.8418 -1.1200 N 0 0 0 0 0 0 | |
| 70171 2.4517 1.5590 -1.4407 C 0 0 0 0 0 0 | |
| 70172 3.3174 1.5261 -0.1744 C 0 0 0 0 0 0 | |
| 70173 2.6089 1.6674 1.1850 C 0 0 0 0 0 0 | |
| 70174 2.8254 0.4510 2.1062 C 0 0 0 0 0 0 | |
| 70175 1.8855 -0.7004 1.7518 C 0 0 0 0 0 0 | |
| 70176 2.4702 -2.0970 1.9786 C 0 0 0 0 0 0 | |
| 70177 1.9237 -3.0975 0.9451 C 0 0 0 0 0 0 | |
| 70178 2.8363 -3.3606 -0.2668 C 0 0 0 0 0 0 | |
| 70179 3.4815 -2.1578 -0.9693 C 0 0 0 0 0 0 | |
| 70180 2.7493 -1.5689 -2.1819 C 0 0 0 0 0 0 | |
| 70181 0.6971 3.4106 -0.4983 H 0 0 0 0 0 0 | |
| 70182 -0.9250 3.9852 -0.3495 H 0 0 0 0 0 0 | |
| 70183 -4.6893 0.0017 -1.3232 H 0 0 0 0 0 0 | |
| 70184 -4.6455 1.6923 -0.8602 H 0 0 0 0 0 0 | |
| 70185 2.0757 2.5724 -1.5978 H 0 0 0 0 0 0 | |
| 70186 3.1175 1.3975 -2.2999 H 0 0 0 0 0 0 | |
| 70187 4.0235 2.3639 -0.2618 H 0 0 0 0 0 0 | |
| 70188 3.9521 0.6383 -0.1879 H 0 0 0 0 0 0 | |
| 70189 1.5412 1.8749 1.0757 H 0 0 0 0 0 0 | |
| 70190 3.0385 2.5401 1.6936 H 0 0 0 0 0 0 | |
| 70191 2.6331 0.7491 3.1440 H 0 0 0 0 0 0 | |
| 70192 3.8761 0.1427 2.0611 H 0 0 0 0 0 0 | |
| 70193 1.5885 -0.6112 0.7147 H 0 0 0 0 0 0 | |
| 70194 0.9557 -0.5988 2.3260 H 0 0 0 0 0 0 | |
| 70195 2.1797 -2.4260 2.9840 H 0 0 0 0 0 0 | |
| 70196 3.5653 -2.0958 1.9595 H 0 0 0 0 0 0 | |
| 70197 0.9251 -2.7991 0.6107 H 0 0 0 0 0 0 | |
| 70198 1.7842 -4.0620 1.4512 H 0 0 0 0 0 0 | |
| 70199 2.3005 -3.9812 -0.9949 H 0 0 0 0 0 0 | |
| 70200 3.6598 -3.9877 0.1028 H 0 0 0 0 0 0 | |
| 70201 4.4475 -2.5132 -1.3559 H 0 0 0 0 0 0 | |
| 70202 3.7376 -1.3858 -0.2473 H 0 0 0 0 0 0 | |
| 70203 3.4447 -0.8995 -2.7046 H 0 0 0 0 0 0 | |
| 70204 2.5377 -2.3735 -2.8984 H 0 0 0 0 0 0 | |
| 70205 1 2 2 0 0 0 | |
| 70206 1 6 1 0 0 0 | |
| 70207 2 3 1 0 0 0 | |
| 70208 2 11 1 0 0 0 | |
| 70209 3 4 2 0 0 0 | |
| 70210 4 5 1 0 0 0 | |
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| 70221 11 24 1 0 0 0 | |
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| 70229 14 15 1 0 0 0 | |
| 70230 14 30 1 0 0 0 | |
| 70231 14 31 1 0 0 0 | |
| 70232 15 16 1 0 0 0 | |
| 70233 15 32 1 0 0 0 | |
| 70234 15 33 1 0 0 0 | |
| 70235 16 17 1 0 0 0 | |
| 70236 16 34 1 0 0 0 | |
| 70237 16 35 1 0 0 0 | |
| 70238 17 18 1 0 0 0 | |
| 70239 17 36 1 0 0 0 | |
| 70240 17 37 1 0 0 0 | |
| 70241 18 19 1 0 0 0 | |
| 70242 18 38 1 0 0 0 | |
| 70243 18 39 1 0 0 0 | |
| 70244 19 20 1 0 0 0 | |
| 70245 19 40 1 0 0 0 | |
| 70246 19 41 1 0 0 0 | |
| 70247 20 21 1 0 0 0 | |
| 70248 20 42 1 0 0 0 | |
| 70249 20 43 1 0 0 0 | |
| 70250 21 44 1 0 0 0 | |
| 70251 21 45 1 0 0 0 | |
| 70252 M END | |
| 70253 > <Name> | |
| 70254 40-table-2-9 | |
| 70255 | |
| 70256 > <Family> | |
| 70257 N.2 | |
| 70258 | |
| 70259 > <PC_uM> | |
| 70260 >50 | |
| 70261 | |
| 70262 > <TG_uM> | |
| 70263 N/A | |
| 70264 | |
| 70265 > <RL_uM> | |
| 70266 9.300000 | |
| 70267 | |
| 70268 > <set> | |
| 70269 0 | |
| 70270 | |
| 70271 $$$$ | |
| 70272 40-table-2-10 | |
| 70273 Cerius2 12180216033D 1 1.00000 | |
| 70274 Structure written by MMmdl. | |
| 70275 36 39 0 0 0 0 0 0 0 0999 V2000 | |
| 70276 -4.8154 -0.8046 0.0020 N 0 0 0 0 0 0 | |
| 70277 -4.6543 -2.1159 0.2057 C 0 0 0 0 0 0 | |
| 70278 -3.4936 -2.7328 0.3932 N 0 0 0 0 0 0 | |
| 70279 -2.4364 -1.9076 0.3484 C 0 0 0 0 0 0 | |
| 70280 -2.4579 -0.5375 0.1306 C 0 0 0 0 0 0 | |
| 70281 -3.7419 0.0139 -0.0325 C 0 0 0 0 0 0 | |
| 70282 -0.8670 -2.5286 0.5854 S 0 0 0 0 0 0 | |
| 70283 -0.1736 -0.9908 0.3942 C 0 0 0 0 0 0 | |
| 70284 -1.1122 -0.0126 0.1275 C 0 0 0 0 0 0 | |
| 70285 -4.0019 1.3489 -0.2147 N 0 0 0 0 0 0 | |
| 70286 -5.7806 -2.8820 0.2273 N 0 0 0 0 0 0 | |
| 70287 -0.6545 1.3963 -0.0939 C 0 0 0 0 0 0 | |
| 70288 1.3085 -0.7579 0.5065 C 0 0 0 0 0 0 | |
| 70289 1.7326 0.6313 0.1861 N 0 0 0 0 0 0 | |
| 70290 0.7956 1.4524 -0.6181 C 0 0 0 0 0 0 | |
| 70291 3.0998 0.9139 0.1878 C 0 0 0 0 0 0 | |
| 70292 3.9706 0.3216 1.1204 C 0 0 0 0 0 0 | |
| 70293 5.3445 0.5988 1.1385 C 0 0 0 0 0 0 | |
| 70294 5.8898 1.4847 0.2189 C 0 0 0 0 0 0 | |
| 70295 5.0590 2.0916 -0.7136 C 0 0 0 0 0 0 | |
| 70296 3.6857 1.8096 -0.7240 C 0 0 0 0 0 0 | |
| 70297 -3.2877 2.0608 -0.1728 H 0 0 0 0 0 0 | |
| 70298 -4.9662 1.6486 -0.2976 H 0 0 0 0 0 0 | |
| 70299 -5.7077 -3.8768 0.3805 H 0 0 0 0 0 0 | |
| 70300 -6.6813 -2.4475 0.0908 H 0 0 0 0 0 0 | |
| 70301 -0.7237 1.9393 0.8566 H 0 0 0 0 0 0 | |
| 70302 -1.2956 1.9044 -0.8206 H 0 0 0 0 0 0 | |
| 70303 1.8262 -1.4510 -0.1695 H 0 0 0 0 0 0 | |
| 70304 1.5922 -1.0024 1.5368 H 0 0 0 0 0 0 | |
| 70305 1.0901 2.5086 -0.6013 H 0 0 0 0 0 0 | |
| 70306 0.8281 1.1077 -1.6599 H 0 0 0 0 0 0 | |
| 70307 3.5983 -0.3608 1.8815 H 0 0 0 0 0 0 | |
| 70308 5.9829 0.1214 1.8801 H 0 0 0 0 0 0 | |
| 70309 6.9558 1.7021 0.2298 H 0 0 0 0 0 0 | |
| 70310 5.4737 2.7863 -1.4422 H 0 0 0 0 0 0 | |
| 70311 3.0919 2.3011 -1.4920 H 0 0 0 0 0 0 | |
| 70312 1 2 2 0 0 0 | |
| 70313 1 6 1 0 0 0 | |
| 70314 2 3 1 0 0 0 | |
| 70315 2 11 1 0 0 0 | |
| 70316 3 4 2 0 0 0 | |
| 70317 4 5 1 0 0 0 | |
| 70318 4 7 1 0 0 0 | |
| 70319 5 6 2 0 0 0 | |
| 70320 5 9 1 0 0 0 | |
| 70321 6 10 1 0 0 0 | |
| 70322 7 8 1 0 0 0 | |
| 70323 8 9 2 0 0 0 | |
| 70324 8 13 1 0 0 0 | |
| 70325 9 12 1 0 0 0 | |
| 70326 10 22 1 0 0 0 | |
| 70327 10 23 1 0 0 0 | |
| 70328 11 24 1 0 0 0 | |
| 70329 11 25 1 0 0 0 | |
| 70330 12 15 1 0 0 0 | |
| 70331 12 26 1 0 0 0 | |
| 70332 12 27 1 0 0 0 | |
| 70333 13 14 1 0 0 0 | |
| 70334 13 28 1 0 0 0 | |
| 70335 13 29 1 0 0 0 | |
| 70336 14 15 1 0 0 0 | |
| 70337 14 16 1 0 0 0 | |
| 70338 15 30 1 0 0 0 | |
| 70339 15 31 1 0 0 0 | |
| 70340 16 17 2 0 0 0 | |
| 70341 16 21 1 0 0 0 | |
| 70342 17 18 1 0 0 0 | |
| 70343 17 32 1 0 0 0 | |
| 70344 18 19 2 0 0 0 | |
| 70345 18 33 1 0 0 0 | |
| 70346 19 20 1 0 0 0 | |
| 70347 19 34 1 0 0 0 | |
| 70348 20 21 2 0 0 0 | |
| 70349 20 35 1 0 0 0 | |
| 70350 21 36 1 0 0 0 | |
| 70351 M END | |
| 70352 > <Name> | |
| 70353 40-table-2-10 | |
| 70354 | |
| 70355 > <Family> | |
| 70356 N.2 | |
| 70357 | |
| 70358 > <PC_uM> | |
| 70359 5.200000 | |
| 70360 | |
| 70361 > <TG_uM> | |
| 70362 0.850000 | |
| 70363 | |
| 70364 > <RL_uM> | |
| 70365 0.570000 | |
| 70366 | |
| 70367 > <set> | |
| 70368 2 | |
| 70369 | |
| 70370 $$$$ | |
| 70371 16-8a | |
| 70372 Cerius2 12180216033D 1 1.00000 | |
| 70373 Structure written by MMmdl. | |
| 70374 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 70375 -3.8305 -2.2966 0.3323 N 0 0 0 0 0 0 | |
| 70376 -3.6538 -2.8278 1.5453 C 0 0 0 0 0 0 | |
| 70377 -2.4840 -3.0159 2.1422 N 0 0 0 0 0 0 | |
| 70378 -1.4360 -2.6191 1.4041 C 0 0 0 0 0 0 | |
| 70379 -1.4712 -2.0608 0.1383 C 0 0 0 0 0 0 | |
| 70380 -2.7650 -1.9005 -0.3970 C 0 0 0 0 0 0 | |
| 70381 0.1360 -2.7870 2.0178 S 0 0 0 0 0 0 | |
| 70382 0.8359 -2.0935 0.6175 C 0 0 0 0 0 0 | |
| 70383 -0.1245 -1.7755 -0.3392 C 0 0 0 0 0 0 | |
| 70384 -3.0447 -1.3556 -1.6253 N 0 0 0 0 0 0 | |
| 70385 -4.7719 -3.2063 2.2254 N 0 0 0 0 0 0 | |
| 70386 0.1832 -1.2017 -1.6881 C 0 0 0 0 0 0 | |
| 70387 2.3423 -1.9302 0.5580 C 0 0 0 0 0 0 | |
| 70388 2.8081 -0.4804 0.5050 C 0 0 0 0 0 0 | |
| 70389 3.7924 -0.0169 -0.3905 C 0 0 0 0 0 0 | |
| 70390 4.1664 1.3389 -0.3857 C 0 0 0 0 0 0 | |
| 70391 3.6227 2.2184 0.5611 C 0 0 0 0 0 0 | |
| 70392 2.6461 1.7806 1.4625 C 0 0 0 0 0 0 | |
| 70393 2.2636 0.4366 1.4368 C 0 0 0 0 0 0 | |
| 70394 4.6644 -1.1939 -1.6164 Br 0 0 0 0 0 0 | |
| 70395 2.1461 2.7233 2.3230 O 0 0 0 0 0 0 | |
| 70396 1.0363 2.3404 3.1339 C 0 0 0 0 0 0 | |
| 70397 4.0064 3.5404 0.5678 O 0 0 0 0 0 0 | |
| 70398 5.1431 3.7140 1.4210 C 0 0 0 0 0 0 | |
| 70399 5.1244 1.7947 -1.2626 O 0 0 0 0 0 0 | |
| 70400 4.5045 2.4506 -2.3756 C 0 0 0 0 0 0 | |
| 70401 -2.3369 -0.9917 -2.2455 H 0 0 0 0 0 0 | |
| 70402 -4.0129 -1.2792 -1.9137 H 0 0 0 0 0 0 | |
| 70403 -4.6856 -3.6142 3.1444 H 0 0 0 0 0 0 | |
| 70404 -5.6790 -3.0839 1.8001 H 0 0 0 0 0 0 | |
| 70405 1.2551 -1.1877 -1.9001 H 0 0 0 0 0 0 | |
| 70406 -0.1859 -0.1735 -1.7556 H 0 0 0 0 0 0 | |
| 70407 -0.2858 -1.8027 -2.4740 H 0 0 0 0 0 0 | |
| 70408 2.6730 -2.5017 -0.3140 H 0 0 0 0 0 0 | |
| 70409 2.8267 -2.3989 1.4247 H 0 0 0 0 0 0 | |
| 70410 1.5330 0.0673 2.1523 H 0 0 0 0 0 0 | |
| 70411 0.7082 3.2255 3.6873 H 0 0 0 0 0 0 | |
| 70412 1.3307 1.5803 3.8645 H 0 0 0 0 0 0 | |
| 70413 0.1955 1.9997 2.5202 H 0 0 0 0 0 0 | |
| 70414 5.4043 4.7764 1.4149 H 0 0 0 0 0 0 | |
| 70415 6.0059 3.1497 1.0513 H 0 0 0 0 0 0 | |
| 70416 4.9132 3.4265 2.4527 H 0 0 0 0 0 0 | |
| 70417 5.2778 2.6300 -3.1283 H 0 0 0 0 0 0 | |
| 70418 4.0894 3.4189 -2.0792 H 0 0 0 0 0 0 | |
| 70419 3.7266 1.8271 -2.8304 H 0 0 0 0 0 0 | |
| 70420 1 2 2 0 0 0 | |
| 70421 1 6 1 0 0 0 | |
| 70422 2 3 1 0 0 0 | |
| 70423 2 11 1 0 0 0 | |
| 70424 3 4 2 0 0 0 | |
| 70425 4 5 1 0 0 0 | |
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| 70427 5 6 2 0 0 0 | |
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| 70429 6 10 1 0 0 0 | |
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| 70434 10 27 1 0 0 0 | |
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| 70453 18 21 1 0 0 0 | |
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| 70460 24 40 1 0 0 0 | |
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| 70464 26 43 1 0 0 0 | |
| 70465 26 44 1 0 0 0 | |
| 70466 26 45 1 0 0 0 | |
| 70467 M END | |
| 70468 > <Name> | |
| 70469 16-8a | |
| 70470 | |
| 70471 > <Family> | |
| 70472 N.2 | |
| 70473 | |
| 70474 > <PC_uM> | |
| 70475 >12 | |
| 70476 | |
| 70477 > <TG_uM> | |
| 70478 0.210000 | |
| 70479 | |
| 70480 > <RL_uM> | |
| 70481 0.930000 | |
| 70482 | |
| 70483 > <set> | |
| 70484 2 | |
| 70485 | |
| 70486 $$$$ | |
| 70487 16-12 | |
| 70488 Cerius2 12180216033D 1 1.00000 | |
| 70489 Structure written by MMmdl. | |
| 70490 45 47 0 0 0 0 0 0 0 0999 V2000 | |
| 70491 -3.9099 -2.6952 0.4639 N 0 0 0 0 0 0 | |
| 70492 -4.1730 -3.7731 1.2075 C 0 0 0 0 0 0 | |
| 70493 -3.3369 -4.3391 2.0681 N 0 0 0 0 0 0 | |
| 70494 -2.1493 -3.7194 2.1474 C 0 0 0 0 0 0 | |
| 70495 -1.7431 -2.5967 1.4428 C 0 0 0 0 0 0 | |
| 70496 -2.7089 -2.0837 0.5535 C 0 0 0 0 0 0 | |
| 70497 -0.9598 -4.3154 3.2038 S 0 0 0 0 0 0 | |
| 70498 0.1335 -3.0873 2.7548 C 0 0 0 0 0 0 | |
| 70499 -0.3816 -2.2152 1.8089 C 0 0 0 0 0 0 | |
| 70500 -2.5329 -0.9872 -0.2525 N 0 0 0 0 0 0 | |
| 70501 -5.4054 -4.3364 1.0691 N 0 0 0 0 0 0 | |
| 70502 2.4055 0.4488 1.1560 C 0 0 0 0 0 0 | |
| 70503 3.1696 0.3838 -0.0245 C 0 0 0 0 0 0 | |
| 70504 3.7155 1.5571 -0.5692 C 0 0 0 0 0 0 | |
| 70505 3.5510 2.7830 0.0921 C 0 0 0 0 0 0 | |
| 70506 2.7694 2.8722 1.2514 C 0 0 0 0 0 0 | |
| 70507 2.2040 1.7048 1.7711 C 0 0 0 0 0 0 | |
| 70508 3.4804 -1.2790 -0.9086 Br 0 0 0 0 0 0 | |
| 70509 2.6264 4.1246 1.7896 O 0 0 0 0 0 0 | |
| 70510 1.8338 4.2417 2.9696 C 0 0 0 0 0 0 | |
| 70511 4.1143 3.9235 -0.4354 O 0 0 0 0 0 0 | |
| 70512 5.4317 4.1040 0.0971 C 0 0 0 0 0 0 | |
| 70513 4.4754 1.4987 -1.7154 O 0 0 0 0 0 0 | |
| 70514 3.6943 1.8986 -2.8480 C 0 0 0 0 0 0 | |
| 70515 0.3536 -1.0294 1.2240 C 0 0 0 0 0 0 | |
| 70516 1.7508 -0.7606 1.7972 C 0 0 0 0 0 0 | |
| 70517 1.1120 -3.0691 3.2181 H 0 0 0 0 0 0 | |
| 70518 -1.6793 -0.4516 -0.2874 H 0 0 0 0 0 0 | |
| 70519 -3.2946 -0.7054 -0.8581 H 0 0 0 0 0 0 | |
| 70520 -5.6513 -5.1464 1.6189 H 0 0 0 0 0 0 | |
| 70521 -6.0715 -3.9270 0.4313 H 0 0 0 0 0 0 | |
| 70522 1.5943 1.7381 2.6719 H 0 0 0 0 0 0 | |
| 70523 1.8225 5.2966 3.2596 H 0 0 0 0 0 0 | |
| 70524 2.2733 3.6730 3.7954 H 0 0 0 0 0 0 | |
| 70525 0.7997 3.9361 2.7802 H 0 0 0 0 0 0 | |
| 70526 5.8430 5.0202 -0.3365 H 0 0 0 0 0 0 | |
| 70527 6.0888 3.2723 -0.1791 H 0 0 0 0 0 0 | |
| 70528 5.4066 4.2246 1.1855 H 0 0 0 0 0 0 | |
| 70529 4.2717 1.6666 -3.7479 H 0 0 0 0 0 0 | |
| 70530 3.5068 2.9769 -2.8346 H 0 0 0 0 0 0 | |
| 70531 2.7477 1.3489 -2.9006 H 0 0 0 0 0 0 | |
| 70532 -0.2643 -0.1360 1.3840 H 0 0 0 0 0 0 | |
| 70533 0.4282 -1.1786 0.1394 H 0 0 0 0 0 0 | |
| 70534 1.6789 -0.5908 2.8803 H 0 0 0 0 0 0 | |
| 70535 2.3982 -1.6387 1.6977 H 0 0 0 0 0 0 | |
| 70536 1 2 2 0 0 0 | |
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| 70538 2 3 1 0 0 0 | |
| 70539 2 11 1 0 0 0 | |
| 70540 3 4 2 0 0 0 | |
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| 70580 25 43 1 0 0 0 | |
| 70581 26 44 1 0 0 0 | |
| 70582 26 45 1 0 0 0 | |
| 70583 M END | |
| 70584 > <Name> | |
| 70585 16-12 | |
| 70586 | |
| 70587 > <Family> | |
| 70588 N.2 | |
| 70589 | |
| 70590 > <PC_uM> | |
| 70591 49.000000 | |
| 70592 | |
| 70593 > <TG_uM> | |
| 70594 2.500000 | |
| 70595 | |
| 70596 > <RL_uM> | |
| 70597 2.800000 | |
| 70598 | |
| 70599 > <set> | |
| 70600 2 | |
| 70601 | |
| 70602 $$$$ | |
| 70603 16-10 | |
| 70604 Cerius2 12180216033D 1 1.00000 | |
| 70605 Structure written by MMmdl. | |
| 70606 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 70607 -4.0989 -2.5291 1.9138 N 0 0 0 0 0 0 | |
| 70608 -4.0934 -3.8589 2.0386 C 0 0 0 0 0 0 | |
| 70609 -3.0148 -4.6307 2.0137 N 0 0 0 0 0 0 | |
| 70610 -1.8733 -3.9506 1.8268 C 0 0 0 0 0 0 | |
| 70611 -1.7343 -2.5807 1.6635 C 0 0 0 0 0 0 | |
| 70612 -2.9409 -1.8569 1.7368 C 0 0 0 0 0 0 | |
| 70613 -0.3945 -4.7871 1.7857 S 0 0 0 0 0 0 | |
| 70614 0.4760 -3.3444 1.5352 C 0 0 0 0 0 0 | |
| 70615 -0.3378 -2.2250 1.4478 C 0 0 0 0 0 0 | |
| 70616 -3.0505 -0.4911 1.6582 N 0 0 0 0 0 0 | |
| 70617 -5.2982 -4.4707 2.2115 N 0 0 0 0 0 0 | |
| 70618 2.1920 0.4820 0.4128 C 0 0 0 0 0 0 | |
| 70619 3.4584 0.4688 -0.2173 C 0 0 0 0 0 0 | |
| 70620 4.1771 1.6551 -0.4228 C 0 0 0 0 0 0 | |
| 70621 3.6703 2.8641 0.0660 C 0 0 0 0 0 0 | |
| 70622 2.4147 2.9120 0.6863 C 0 0 0 0 0 0 | |
| 70623 1.6942 1.7217 0.8564 C 0 0 0 0 0 0 | |
| 70624 4.2011 -1.1939 -0.8076 Br 0 0 0 0 0 0 | |
| 70625 1.9921 4.1537 1.0888 O 0 0 0 0 0 0 | |
| 70626 0.7252 4.2375 1.7377 C 0 0 0 0 0 0 | |
| 70627 4.3825 4.0283 -0.1134 O 0 0 0 0 0 0 | |
| 70628 5.2767 4.2266 0.9875 C 0 0 0 0 0 0 | |
| 70629 5.4095 1.6227 -1.0323 O 0 0 0 0 0 0 | |
| 70630 5.2960 2.0190 -2.4043 C 0 0 0 0 0 0 | |
| 70631 0.1673 -0.8242 1.1920 C 0 0 0 0 0 0 | |
| 70632 1.5019 -0.7044 0.6196 N 0 0 0 0 0 0 | |
| 70633 1.5547 -3.3862 1.4507 H 0 0 0 0 0 0 | |
| 70634 -2.2667 0.1411 1.6259 H 0 0 0 0 0 0 | |
| 70635 -3.9743 -0.0830 1.7474 H 0 0 0 0 0 0 | |
| 70636 -5.3414 -5.4740 2.3113 H 0 0 0 0 0 0 | |
| 70637 -6.1402 -3.9148 2.2363 H 0 0 0 0 0 0 | |
| 70638 0.7249 1.7497 1.3433 H 0 0 0 0 0 0 | |
| 70639 0.5513 5.2873 1.9924 H 0 0 0 0 0 0 | |
| 70640 0.7219 3.6633 2.6699 H 0 0 0 0 0 0 | |
| 70641 -0.0809 3.9183 1.0691 H 0 0 0 0 0 0 | |
| 70642 5.8052 5.1699 0.8211 H 0 0 0 0 0 0 | |
| 70643 6.0214 3.4254 1.0427 H 0 0 0 0 0 0 | |
| 70644 4.7306 4.3052 1.9338 H 0 0 0 0 0 0 | |
| 70645 6.2558 1.8162 -2.8885 H 0 0 0 0 0 0 | |
| 70646 5.0945 3.0914 -2.4886 H 0 0 0 0 0 0 | |
| 70647 4.5237 1.4446 -2.9279 H 0 0 0 0 0 0 | |
| 70648 0.1334 -0.2978 2.1540 H 0 0 0 0 0 0 | |
| 70649 -0.5258 -0.3279 0.5036 H 0 0 0 0 0 0 | |
| 70650 1.8641 -1.5262 0.1391 H 0 0 0 0 0 0 | |
| 70651 1 2 2 0 0 0 | |
| 70652 1 6 1 0 0 0 | |
| 70653 2 3 1 0 0 0 | |
| 70654 2 11 1 0 0 0 | |
| 70655 3 4 2 0 0 0 | |
| 70656 4 5 1 0 0 0 | |
| 70657 4 7 1 0 0 0 | |
| 70658 5 6 2 0 0 0 | |
| 70659 5 9 1 0 0 0 | |
| 70660 6 10 1 0 0 0 | |
| 70661 7 8 1 0 0 0 | |
| 70662 8 9 2 0 0 0 | |
| 70663 8 27 1 0 0 0 | |
| 70664 9 25 1 0 0 0 | |
| 70665 10 28 1 0 0 0 | |
| 70666 10 29 1 0 0 0 | |
| 70667 11 30 1 0 0 0 | |
| 70668 11 31 1 0 0 0 | |
| 70669 12 13 2 0 0 0 | |
| 70670 12 17 1 0 0 0 | |
| 70671 12 26 1 0 0 0 | |
| 70672 13 14 1 0 0 0 | |
| 70673 13 18 1 0 0 0 | |
| 70674 14 15 2 0 0 0 | |
| 70675 14 23 1 0 0 0 | |
| 70676 15 16 1 0 0 0 | |
| 70677 15 21 1 0 0 0 | |
| 70678 16 17 2 0 0 0 | |
| 70679 16 19 1 0 0 0 | |
| 70680 17 32 1 0 0 0 | |
| 70681 19 20 1 0 0 0 | |
| 70682 20 33 1 0 0 0 | |
| 70683 20 34 1 0 0 0 | |
| 70684 20 35 1 0 0 0 | |
| 70685 21 22 1 0 0 0 | |
| 70686 22 36 1 0 0 0 | |
| 70687 22 37 1 0 0 0 | |
| 70688 22 38 1 0 0 0 | |
| 70689 23 24 1 0 0 0 | |
| 70690 24 39 1 0 0 0 | |
| 70691 24 40 1 0 0 0 | |
| 70692 24 41 1 0 0 0 | |
| 70693 25 26 1 0 0 0 | |
| 70694 25 42 1 0 0 0 | |
| 70695 25 43 1 0 0 0 | |
| 70696 26 44 1 0 0 0 | |
| 70697 M END | |
| 70698 > <Name> | |
| 70699 16-10 | |
| 70700 | |
| 70701 > <Family> | |
| 70702 N.2 | |
| 70703 | |
| 70704 > <PC_uM> | |
| 70705 200.000000 | |
| 70706 | |
| 70707 > <TG_uM> | |
| 70708 25.000000 | |
| 70709 | |
| 70710 > <RL_uM> | |
| 70711 43.000000 | |
| 70712 | |
| 70713 > <set> | |
| 70714 1 | |
| 70715 | |
| 70716 $$$$ | |
| 70717 36-6a | |
| 70718 Cerius2 12180216033D 1 1.00000 | |
| 70719 Structure written by MMmdl. | |
| 70720 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 70721 -4.7211 -2.7545 0.5240 N 0 0 0 0 0 0 | |
| 70722 -4.8222 -4.0210 0.9330 C 0 0 0 0 0 0 | |
| 70723 -3.8893 -4.6897 1.5961 N 0 0 0 0 0 0 | |
| 70724 -2.7695 -3.9823 1.8086 C 0 0 0 0 0 0 | |
| 70725 -2.5124 -2.6790 1.4108 C 0 0 0 0 0 0 | |
| 70726 -3.5948 -2.0480 0.7623 C 0 0 0 0 0 0 | |
| 70727 -1.4910 -4.6840 2.6746 S 0 0 0 0 0 0 | |
| 70728 -0.5539 -3.2819 2.5214 C 0 0 0 0 0 0 | |
| 70729 -1.1471 -2.2828 1.7686 C 0 0 0 0 0 0 | |
| 70730 -0.5343 -0.9540 1.3888 C 0 0 0 0 0 0 | |
| 70731 -3.6308 -0.7348 0.3625 N 0 0 0 0 0 0 | |
| 70732 -5.9849 -4.6728 0.6528 N 0 0 0 0 0 0 | |
| 70733 0.8980 -0.9126 1.1279 N 0 0 0 0 0 0 | |
| 70734 1.1405 -3.2007 3.3482 Br 0 0 0 0 0 0 | |
| 70735 1.6040 0.2280 0.7993 C 0 0 0 0 0 0 | |
| 70736 0.9993 1.4725 0.5950 C 0 0 0 0 0 0 | |
| 70737 1.7649 2.5885 0.2534 C 0 0 0 0 0 0 | |
| 70738 3.1551 2.4935 0.1650 C 0 0 0 0 0 0 | |
| 70739 3.7855 1.2554 0.3393 C 0 0 0 0 0 0 | |
| 70740 3.0009 0.1371 0.6517 C 0 0 0 0 0 0 | |
| 70741 5.1490 1.2442 0.1867 O 0 0 0 0 0 0 | |
| 70742 5.8165 0.0034 0.4084 C 0 0 0 0 0 0 | |
| 70743 3.8966 3.6050 -0.1579 O 0 0 0 0 0 0 | |
| 70744 4.2572 4.3099 1.0356 C 0 0 0 0 0 0 | |
| 70745 1.1256 3.7899 0.0775 O 0 0 0 0 0 0 | |
| 70746 0.8124 3.9753 -1.3078 C 0 0 0 0 0 0 | |
| 70747 -0.7820 -0.2411 2.1855 H 0 0 0 0 0 0 | |
| 70748 -1.0151 -0.6138 0.4674 H 0 0 0 0 0 0 | |
| 70749 -2.9533 -0.0425 0.6396 H 0 0 0 0 0 0 | |
| 70750 -4.4885 -0.3967 -0.0599 H 0 0 0 0 0 0 | |
| 70751 -6.1065 -5.6310 0.9455 H 0 0 0 0 0 0 | |
| 70752 -6.7131 -4.1943 0.1441 H 0 0 0 0 0 0 | |
| 70753 1.4099 -1.7799 1.2701 H 0 0 0 0 0 0 | |
| 70754 -0.0763 1.5965 0.6896 H 0 0 0 0 0 0 | |
| 70755 3.4612 -0.8376 0.7944 H 0 0 0 0 0 0 | |
| 70756 6.8886 0.1745 0.2733 H 0 0 0 0 0 0 | |
| 70757 5.5031 -0.7476 -0.3240 H 0 0 0 0 0 0 | |
| 70758 5.6617 -0.3494 1.4334 H 0 0 0 0 0 0 | |
| 70759 4.8491 5.1815 0.7411 H 0 0 0 0 0 0 | |
| 70760 4.8729 3.6857 1.6918 H 0 0 0 0 0 0 | |
| 70761 3.3702 4.6670 1.5705 H 0 0 0 0 0 0 | |
| 70762 0.2707 4.9211 -1.4032 H 0 0 0 0 0 0 | |
| 70763 0.1640 3.1734 -1.6772 H 0 0 0 0 0 0 | |
| 70764 1.7225 4.0417 -1.9138 H 0 0 0 0 0 0 | |
| 70765 1 2 2 0 0 0 | |
| 70766 1 6 1 0 0 0 | |
| 70767 2 3 1 0 0 0 | |
| 70768 2 12 1 0 0 0 | |
| 70769 3 4 2 0 0 0 | |
| 70770 4 5 1 0 0 0 | |
| 70771 4 7 1 0 0 0 | |
| 70772 5 6 2 0 0 0 | |
| 70773 5 9 1 0 0 0 | |
| 70774 6 11 1 0 0 0 | |
| 70775 7 8 1 0 0 0 | |
| 70776 8 9 2 0 0 0 | |
| 70777 8 14 1 0 0 0 | |
| 70778 9 10 1 0 0 0 | |
| 70779 10 13 1 0 0 0 | |
| 70780 10 27 1 0 0 0 | |
| 70781 10 28 1 0 0 0 | |
| 70782 11 29 1 0 0 0 | |
| 70783 11 30 1 0 0 0 | |
| 70784 12 31 1 0 0 0 | |
| 70785 12 32 1 0 0 0 | |
| 70786 13 15 1 0 0 0 | |
| 70787 13 33 1 0 0 0 | |
| 70788 15 16 2 0 0 0 | |
| 70789 15 20 1 0 0 0 | |
| 70790 16 17 1 0 0 0 | |
| 70791 16 34 1 0 0 0 | |
| 70792 17 18 2 0 0 0 | |
| 70793 17 25 1 0 0 0 | |
| 70794 18 19 1 0 0 0 | |
| 70795 18 23 1 0 0 0 | |
| 70796 19 20 2 0 0 0 | |
| 70797 19 21 1 0 0 0 | |
| 70798 20 35 1 0 0 0 | |
| 70799 21 22 1 0 0 0 | |
| 70800 22 36 1 0 0 0 | |
| 70801 22 37 1 0 0 0 | |
| 70802 22 38 1 0 0 0 | |
| 70803 23 24 1 0 0 0 | |
| 70804 24 39 1 0 0 0 | |
| 70805 24 40 1 0 0 0 | |
| 70806 24 41 1 0 0 0 | |
| 70807 25 26 1 0 0 0 | |
| 70808 26 42 1 0 0 0 | |
| 70809 26 43 1 0 0 0 | |
| 70810 26 44 1 0 0 0 | |
| 70811 M END | |
| 70812 > <Name> | |
| 70813 36-6a | |
| 70814 | |
| 70815 > <Family> | |
| 70816 N.2 | |
| 70817 | |
| 70818 > <PC_uM> | |
| 70819 13.000000 | |
| 70820 | |
| 70821 > <TG_uM> | |
| 70822 34.000000 | |
| 70823 | |
| 70824 > <RL_uM> | |
| 70825 17.000000 | |
| 70826 | |
| 70827 > <set> | |
| 70828 1 | |
| 70829 | |
| 70830 $$$$ | |
| 70831 36-6b | |
| 70832 Cerius2 12180216033D 1 1.00000 | |
| 70833 Structure written by MMmdl. | |
| 70834 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 70835 -4.5765 -2.0929 -0.3128 N 0 0 0 0 0 0 | |
| 70836 -4.6027 -3.3850 0.0213 C 0 0 0 0 0 0 | |
| 70837 -3.6126 -4.0479 0.6018 N 0 0 0 0 0 0 | |
| 70838 -2.5195 -3.3005 0.8175 C 0 0 0 0 0 0 | |
| 70839 -2.3406 -1.9633 0.4952 C 0 0 0 0 0 0 | |
| 70840 -3.4750 -1.3479 -0.0751 C 0 0 0 0 0 0 | |
| 70841 -1.1765 -3.9913 1.5891 S 0 0 0 0 0 0 | |
| 70842 -0.3171 -2.5354 1.5022 C 0 0 0 0 0 0 | |
| 70843 -0.9837 -1.5225 0.8341 C 0 0 0 0 0 0 | |
| 70844 -0.4469 -0.1413 0.5252 C 0 0 0 0 0 0 | |
| 70845 -3.5871 -0.0174 -0.3941 N 0 0 0 0 0 0 | |
| 70846 -5.7480 -4.0722 -0.2458 N 0 0 0 0 0 0 | |
| 70847 0.9662 -0.0254 0.1970 N 0 0 0 0 0 0 | |
| 70848 1.3969 -2.4165 2.2835 Br 0 0 0 0 0 0 | |
| 70849 1.6579 1.1516 -0.0563 C 0 0 0 0 0 0 | |
| 70850 1.0913 2.4479 -0.1096 C 0 0 0 0 0 0 | |
| 70851 1.9114 3.5553 -0.3680 C 0 0 0 0 0 0 | |
| 70852 3.2833 3.3970 -0.5730 C 0 0 0 0 0 0 | |
| 70853 3.8622 2.1343 -0.5239 C 0 0 0 0 0 0 | |
| 70854 3.0498 1.0276 -0.2696 C 0 0 0 0 0 0 | |
| 70855 5.2122 2.1134 -0.7398 O 0 0 0 0 0 0 | |
| 70856 5.8601 0.8459 -0.6534 C 0 0 0 0 0 0 | |
| 70857 -0.2624 2.5561 0.0934 O 0 0 0 0 0 0 | |
| 70858 -0.8499 3.8540 0.0349 C 0 0 0 0 0 0 | |
| 70859 -0.6810 0.4889 1.3921 H 0 0 0 0 0 0 | |
| 70860 -0.9877 0.2353 -0.3461 H 0 0 0 0 0 0 | |
| 70861 -2.9270 0.6902 -0.1121 H 0 0 0 0 0 0 | |
| 70862 -4.4731 0.3026 -0.7695 H 0 0 0 0 0 0 | |
| 70863 -5.8165 -5.0481 0.0020 H 0 0 0 0 0 0 | |
| 70864 -6.5279 -3.5935 -0.6720 H 0 0 0 0 0 0 | |
| 70865 1.4880 -0.8980 0.1781 H 0 0 0 0 0 0 | |
| 70866 1.5166 4.5667 -0.4186 H 0 0 0 0 0 0 | |
| 70867 3.8980 4.2735 -0.7717 H 0 0 0 0 0 0 | |
| 70868 3.4828 0.0307 -0.2290 H 0 0 0 0 0 0 | |
| 70869 6.9279 1.0070 -0.8296 H 0 0 0 0 0 0 | |
| 70870 5.4930 0.1628 -1.4263 H 0 0 0 0 0 0 | |
| 70871 5.7480 0.4131 0.3461 H 0 0 0 0 0 0 | |
| 70872 -1.9223 3.7406 0.2215 H 0 0 0 0 0 0 | |
| 70873 -0.7296 4.2959 -0.9594 H 0 0 0 0 0 0 | |
| 70874 -0.4440 4.5058 0.8153 H 0 0 0 0 0 0 | |
| 70875 1 2 2 0 0 0 | |
| 70876 1 6 1 0 0 0 | |
| 70877 2 3 1 0 0 0 | |
| 70878 2 12 1 0 0 0 | |
| 70879 3 4 2 0 0 0 | |
| 70880 4 5 1 0 0 0 | |
| 70881 4 7 1 0 0 0 | |
| 70882 5 6 2 0 0 0 | |
| 70883 5 9 1 0 0 0 | |
| 70884 6 11 1 0 0 0 | |
| 70885 7 8 1 0 0 0 | |
| 70886 8 9 2 0 0 0 | |
| 70887 8 14 1 0 0 0 | |
| 70888 9 10 1 0 0 0 | |
| 70889 10 13 1 0 0 0 | |
| 70890 10 25 1 0 0 0 | |
| 70891 10 26 1 0 0 0 | |
| 70892 11 27 1 0 0 0 | |
| 70893 11 28 1 0 0 0 | |
| 70894 12 29 1 0 0 0 | |
| 70895 12 30 1 0 0 0 | |
| 70896 13 15 1 0 0 0 | |
| 70897 13 31 1 0 0 0 | |
| 70898 15 16 2 0 0 0 | |
| 70899 15 20 1 0 0 0 | |
| 70900 16 17 1 0 0 0 | |
| 70901 16 23 1 0 0 0 | |
| 70902 17 18 2 0 0 0 | |
| 70903 17 32 1 0 0 0 | |
| 70904 18 19 1 0 0 0 | |
| 70905 18 33 1 0 0 0 | |
| 70906 19 20 2 0 0 0 | |
| 70907 19 21 1 0 0 0 | |
| 70908 20 34 1 0 0 0 | |
| 70909 21 22 1 0 0 0 | |
| 70910 22 35 1 0 0 0 | |
| 70911 22 36 1 0 0 0 | |
| 70912 22 37 1 0 0 0 | |
| 70913 23 24 1 0 0 0 | |
| 70914 24 38 1 0 0 0 | |
| 70915 24 39 1 0 0 0 | |
| 70916 24 40 1 0 0 0 | |
| 70917 M END | |
| 70918 > <Name> | |
| 70919 36-6b | |
| 70920 | |
| 70921 > <Family> | |
| 70922 N.2 | |
| 70923 | |
| 70924 > <PC_uM> | |
| 70925 >100 | |
| 70926 | |
| 70927 > <TG_uM> | |
| 70928 >100 | |
| 70929 | |
| 70930 > <RL_uM> | |
| 70931 33.000000 | |
| 70932 | |
| 70933 > <set> | |
| 70934 1 | |
| 70935 | |
| 70936 $$$$ | |
| 70937 36-6c | |
| 70938 Cerius2 12180216033D 1 1.00000 | |
| 70939 Structure written by MMmdl. | |
| 70940 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 70941 -4.2395 -3.2761 0.0117 N 0 0 0 0 0 0 | |
| 70942 -4.5915 -3.9952 1.0799 C 0 0 0 0 0 0 | |
| 70943 -4.0129 -3.9337 2.2709 N 0 0 0 0 0 0 | |
| 70944 -3.0147 -3.0396 2.3379 C 0 0 0 0 0 0 | |
| 70945 -2.5572 -2.2159 1.3188 C 0 0 0 0 0 0 | |
| 70946 -3.2205 -2.3928 0.0874 C 0 0 0 0 0 0 | |
| 70947 -2.1640 -2.8470 3.7948 S 0 0 0 0 0 0 | |
| 70948 -1.1881 -1.6435 3.1188 C 0 0 0 0 0 0 | |
| 70949 -1.4807 -1.3517 1.7983 C 0 0 0 0 0 0 | |
| 70950 -0.7894 -0.2769 0.9909 C 0 0 0 0 0 0 | |
| 70951 -2.9071 -1.7525 -1.0852 N 0 0 0 0 0 0 | |
| 70952 -5.6251 -4.8689 0.9283 N 0 0 0 0 0 0 | |
| 70953 0.5447 -0.5855 0.4399 N 0 0 0 0 0 0 | |
| 70954 0.1587 -0.8108 4.1456 Br 0 0 0 0 0 0 | |
| 70955 1.5303 0.3939 0.3630 C 0 0 0 0 0 0 | |
| 70956 1.2083 1.7562 0.2488 C 0 0 0 0 0 0 | |
| 70957 2.2023 2.7347 0.1664 C 0 0 0 0 0 0 | |
| 70958 3.5491 2.3818 0.2484 C 0 0 0 0 0 0 | |
| 70959 3.9134 1.0343 0.3344 C 0 0 0 0 0 0 | |
| 70960 2.9025 0.0619 0.3923 C 0 0 0 0 0 0 | |
| 70961 5.2600 0.7752 0.3654 O 0 0 0 0 0 0 | |
| 70962 5.6627 -0.5904 0.4397 C 0 0 0 0 0 0 | |
| 70963 4.5174 3.3543 0.1759 O 0 0 0 0 0 0 | |
| 70964 4.8177 3.8382 1.4896 C 0 0 0 0 0 0 | |
| 70965 1.8177 4.0483 0.0763 O 0 0 0 0 0 0 | |
| 70966 1.7946 4.4584 -1.2959 C 0 0 0 0 0 0 | |
| 70967 0.8281 -1.9488 -0.0058 C 0 0 0 0 0 0 | |
| 70968 -0.7227 0.5955 1.6561 H 0 0 0 0 0 0 | |
| 70969 -1.4341 0.0652 0.1763 H 0 0 0 0 0 0 | |
| 70970 -2.0716 -1.2058 -1.2227 H 0 0 0 0 0 0 | |
| 70971 -3.4400 -1.9980 -1.9121 H 0 0 0 0 0 0 | |
| 70972 -5.9227 -5.4350 1.7091 H 0 0 0 0 0 0 | |
| 70973 -6.0847 -4.9460 0.0332 H 0 0 0 0 0 0 | |
| 70974 0.1718 2.0811 0.1906 H 0 0 0 0 0 0 | |
| 70975 3.1771 -0.9842 0.4917 H 0 0 0 0 0 0 | |
| 70976 6.7567 -0.6152 0.4366 H 0 0 0 0 0 0 | |
| 70977 5.3144 -1.1522 -0.4330 H 0 0 0 0 0 0 | |
| 70978 5.3217 -1.0502 1.3729 H 0 0 0 0 0 0 | |
| 70979 5.6021 4.5948 1.3943 H 0 0 0 0 0 0 | |
| 70980 5.1959 3.0356 2.1321 H 0 0 0 0 0 0 | |
| 70981 3.9427 4.3122 1.9469 H 0 0 0 0 0 0 | |
| 70982 1.4620 5.5001 -1.3267 H 0 0 0 0 0 0 | |
| 70983 1.0847 3.8572 -1.8746 H 0 0 0 0 0 0 | |
| 70984 2.7928 4.4073 -1.7435 H 0 0 0 0 0 0 | |
| 70985 1.4604 -1.9535 -0.9014 H 0 0 0 0 0 0 | |
| 70986 -0.0861 -2.4817 -0.2821 H 0 0 0 0 0 0 | |
| 70987 1.3266 -2.5162 0.7872 H 0 0 0 0 0 0 | |
| 70988 1 2 2 0 0 0 | |
| 70989 1 6 1 0 0 0 | |
| 70990 2 3 1 0 0 0 | |
| 70991 2 12 1 0 0 0 | |
| 70992 3 4 2 0 0 0 | |
| 70993 4 5 1 0 0 0 | |
| 70994 4 7 1 0 0 0 | |
| 70995 5 6 2 0 0 0 | |
| 70996 5 9 1 0 0 0 | |
| 70997 6 11 1 0 0 0 | |
| 70998 7 8 1 0 0 0 | |
| 70999 8 9 2 0 0 0 | |
| 71000 8 14 1 0 0 0 | |
| 71001 9 10 1 0 0 0 | |
| 71002 10 13 1 0 0 0 | |
| 71003 10 28 1 0 0 0 | |
| 71004 10 29 1 0 0 0 | |
| 71005 11 30 1 0 0 0 | |
| 71006 11 31 1 0 0 0 | |
| 71007 12 32 1 0 0 0 | |
| 71008 12 33 1 0 0 0 | |
| 71009 13 15 1 0 0 0 | |
| 71010 13 27 1 0 0 0 | |
| 71011 15 16 2 0 0 0 | |
| 71012 15 20 1 0 0 0 | |
| 71013 16 17 1 0 0 0 | |
| 71014 16 34 1 0 0 0 | |
| 71015 17 18 2 0 0 0 | |
| 71016 17 25 1 0 0 0 | |
| 71017 18 19 1 0 0 0 | |
| 71018 18 23 1 0 0 0 | |
| 71019 19 20 2 0 0 0 | |
| 71020 19 21 1 0 0 0 | |
| 71021 20 35 1 0 0 0 | |
| 71022 21 22 1 0 0 0 | |
| 71023 22 36 1 0 0 0 | |
| 71024 22 37 1 0 0 0 | |
| 71025 22 38 1 0 0 0 | |
| 71026 23 24 1 0 0 0 | |
| 71027 24 39 1 0 0 0 | |
| 71028 24 40 1 0 0 0 | |
| 71029 24 41 1 0 0 0 | |
| 71030 25 26 1 0 0 0 | |
| 71031 26 42 1 0 0 0 | |
| 71032 26 43 1 0 0 0 | |
| 71033 26 44 1 0 0 0 | |
| 71034 27 45 1 0 0 0 | |
| 71035 27 46 1 0 0 0 | |
| 71036 27 47 1 0 0 0 | |
| 71037 M END | |
| 71038 > <Name> | |
| 71039 36-6c | |
| 71040 | |
| 71041 > <Family> | |
| 71042 N.2 | |
| 71043 | |
| 71044 > <PC_uM> | |
| 71045 31.000000 | |
| 71046 | |
| 71047 > <TG_uM> | |
| 71048 127.000000 | |
| 71049 | |
| 71050 > <RL_uM> | |
| 71051 28.000000 | |
| 71052 | |
| 71053 > <set> | |
| 71054 0 | |
| 71055 | |
| 71056 $$$$ | |
| 71057 36-6d | |
| 71058 Cerius2 12180216033D 1 1.00000 | |
| 71059 Structure written by MMmdl. | |
| 71060 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 71061 -4.3181 -2.4658 -0.8304 N 0 0 0 0 0 0 | |
| 71062 -4.4746 -3.4837 0.0184 C 0 0 0 0 0 0 | |
| 71063 -3.7052 -3.7299 1.0684 N 0 0 0 0 0 0 | |
| 71064 -2.7207 -2.8338 1.2364 C 0 0 0 0 0 0 | |
| 71065 -2.4500 -1.7251 0.4457 C 0 0 0 0 0 0 | |
| 71066 -3.3157 -1.5764 -0.6582 C 0 0 0 0 0 0 | |
| 71067 -1.6449 -3.0178 2.5367 S 0 0 0 0 0 0 | |
| 71068 -0.8052 -1.6179 2.0988 C 0 0 0 0 0 0 | |
| 71069 -1.3105 -0.9794 0.9798 C 0 0 0 0 0 0 | |
| 71070 -0.7566 0.3097 0.4175 C 0 0 0 0 0 0 | |
| 71071 -3.2356 -0.5975 -1.6155 N 0 0 0 0 0 0 | |
| 71072 -5.5060 -4.3402 -0.2209 N 0 0 0 0 0 0 | |
| 71073 0.4694 0.1844 -0.3863 N 0 0 0 0 0 0 | |
| 71074 0.6792 -1.0381 3.1104 Br 0 0 0 0 0 0 | |
| 71075 1.4280 1.2063 -0.3394 C 0 0 0 0 0 0 | |
| 71076 1.1238 2.5874 -0.3692 C 0 0 0 0 0 0 | |
| 71077 2.1604 3.5276 -0.2974 C 0 0 0 0 0 0 | |
| 71078 3.4976 3.1213 -0.2145 C 0 0 0 0 0 0 | |
| 71079 3.8164 1.7691 -0.2045 C 0 0 0 0 0 0 | |
| 71080 2.7839 0.8289 -0.2683 C 0 0 0 0 0 0 | |
| 71081 5.0749 1.2389 -0.1330 O 0 0 0 0 0 0 | |
| 71082 6.1592 2.1643 -0.0730 C 0 0 0 0 0 0 | |
| 71083 -0.2007 2.9263 -0.4981 O 0 0 0 0 0 0 | |
| 71084 -0.5237 4.3087 -0.6285 C 0 0 0 0 0 0 | |
| 71085 0.3997 -0.5425 -1.6522 C 0 0 0 0 0 0 | |
| 71086 -0.5658 0.9670 1.2783 H 0 0 0 0 0 0 | |
| 71087 -1.5277 0.8325 -0.1537 H 0 0 0 0 0 0 | |
| 71088 -2.4918 0.0763 -1.6888 H 0 0 0 0 0 0 | |
| 71089 -3.9154 -0.6188 -2.3673 H 0 0 0 0 0 0 | |
| 71090 -5.6607 -5.1251 0.3944 H 0 0 0 0 0 0 | |
| 71091 -6.1085 -4.1838 -1.0154 H 0 0 0 0 0 0 | |
| 71092 1.9672 4.5975 -0.3090 H 0 0 0 0 0 0 | |
| 71093 4.2602 3.8942 -0.1635 H 0 0 0 0 0 0 | |
| 71094 3.0390 -0.2303 -0.2425 H 0 0 0 0 0 0 | |
| 71095 7.0879 1.5865 -0.0315 H 0 0 0 0 0 0 | |
| 71096 6.1042 2.7750 0.8343 H 0 0 0 0 0 0 | |
| 71097 6.1948 2.7887 -0.9718 H 0 0 0 0 0 0 | |
| 71098 -1.6074 4.3846 -0.7613 H 0 0 0 0 0 0 | |
| 71099 -0.0494 4.7442 -1.5141 H 0 0 0 0 0 0 | |
| 71100 -0.2603 4.8609 0.2794 H 0 0 0 0 0 0 | |
| 71101 -0.0725 0.0770 -2.4224 H 0 0 0 0 0 0 | |
| 71102 -0.1843 -1.4616 -1.5476 H 0 0 0 0 0 0 | |
| 71103 1.3918 -0.8414 -2.0083 H 0 0 0 0 0 0 | |
| 71104 1 2 2 0 0 0 | |
| 71105 1 6 1 0 0 0 | |
| 71106 2 3 1 0 0 0 | |
| 71107 2 12 1 0 0 0 | |
| 71108 3 4 2 0 0 0 | |
| 71109 4 5 1 0 0 0 | |
| 71110 4 7 1 0 0 0 | |
| 71111 5 6 2 0 0 0 | |
| 71112 5 9 1 0 0 0 | |
| 71113 6 11 1 0 0 0 | |
| 71114 7 8 1 0 0 0 | |
| 71115 8 9 2 0 0 0 | |
| 71116 8 14 1 0 0 0 | |
| 71117 9 10 1 0 0 0 | |
| 71118 10 13 1 0 0 0 | |
| 71119 10 26 1 0 0 0 | |
| 71120 10 27 1 0 0 0 | |
| 71121 11 28 1 0 0 0 | |
| 71122 11 29 1 0 0 0 | |
| 71123 12 30 1 0 0 0 | |
| 71124 12 31 1 0 0 0 | |
| 71125 13 15 1 0 0 0 | |
| 71126 13 25 1 0 0 0 | |
| 71127 15 16 2 0 0 0 | |
| 71128 15 20 1 0 0 0 | |
| 71129 16 17 1 0 0 0 | |
| 71130 16 23 1 0 0 0 | |
| 71131 17 18 2 0 0 0 | |
| 71132 17 32 1 0 0 0 | |
| 71133 18 19 1 0 0 0 | |
| 71134 18 33 1 0 0 0 | |
| 71135 19 20 2 0 0 0 | |
| 71136 19 21 1 0 0 0 | |
| 71137 20 34 1 0 0 0 | |
| 71138 21 22 1 0 0 0 | |
| 71139 22 35 1 0 0 0 | |
| 71140 22 36 1 0 0 0 | |
| 71141 22 37 1 0 0 0 | |
| 71142 23 24 1 0 0 0 | |
| 71143 24 38 1 0 0 0 | |
| 71144 24 39 1 0 0 0 | |
| 71145 24 40 1 0 0 0 | |
| 71146 25 41 1 0 0 0 | |
| 71147 25 42 1 0 0 0 | |
| 71148 25 43 1 0 0 0 | |
| 71149 M END | |
| 71150 > <Name> | |
| 71151 36-6d | |
| 71152 | |
| 71153 > <Family> | |
| 71154 N.2 | |
| 71155 | |
| 71156 > <PC_uM> | |
| 71157 >10 | |
| 71158 | |
| 71159 > <TG_uM> | |
| 71160 >10 | |
| 71161 | |
| 71162 > <RL_uM> | |
| 71163 >10 | |
| 71164 | |
| 71165 > <set> | |
| 71166 0 | |
| 71167 | |
| 71168 $$$$ | |
| 71169 36-6e | |
| 71170 Cerius2 12180216033D 1 1.00000 | |
| 71171 Structure written by MMmdl. | |
| 71172 40 43 0 0 0 0 0 0 0 0999 V2000 | |
| 71173 -4.3031 -3.5698 1.3198 N 0 0 0 0 0 0 | |
| 71174 -4.3157 -4.8643 1.6420 C 0 0 0 0 0 0 | |
| 71175 -3.2932 -5.6965 1.5104 N 0 0 0 0 0 0 | |
| 71176 -2.1810 -5.1120 1.0395 C 0 0 0 0 0 0 | |
| 71177 -2.0129 -3.7765 0.6999 C 0 0 0 0 0 0 | |
| 71178 -3.1833 -2.9979 0.8258 C 0 0 0 0 0 0 | |
| 71179 -0.7936 -6.0546 0.7793 S 0 0 0 0 0 0 | |
| 71180 0.0765 -4.7077 0.2432 C 0 0 0 0 0 0 | |
| 71181 -0.6278 -3.5169 0.2987 C 0 0 0 0 0 0 | |
| 71182 -0.0568 -2.1598 -0.0336 C 0 0 0 0 0 0 | |
| 71183 -3.3204 -1.6840 0.4523 N 0 0 0 0 0 0 | |
| 71184 -5.4819 -5.3708 2.1303 N 0 0 0 0 0 0 | |
| 71185 1.2066 -1.8184 0.6101 N 0 0 0 0 0 0 | |
| 71186 1.8573 -4.9040 -0.3504 Br 0 0 0 0 0 0 | |
| 71187 1.9161 -0.6567 0.3899 C 0 0 0 0 0 0 | |
| 71188 1.4796 0.3674 -0.4517 C 0 0 0 0 0 0 | |
| 71189 2.2388 1.5331 -0.6527 C 0 0 0 0 0 0 | |
| 71190 3.4727 1.6990 -0.0020 C 0 0 0 0 0 0 | |
| 71191 3.9228 0.6737 0.8456 C 0 0 0 0 0 0 | |
| 71192 3.1475 -0.4826 1.0284 C 0 0 0 0 0 0 | |
| 71193 5.3551 0.7774 1.8198 Cl 0 0 0 0 0 0 | |
| 71194 1.6101 2.6403 -1.8330 Cl 0 0 0 0 0 0 | |
| 71195 4.2462 2.8730 -0.1974 N 0 0 0 0 0 0 | |
| 71196 5.5956 2.9270 -0.4919 C 0 0 0 0 0 0 | |
| 71197 5.9823 4.2449 -0.6058 C 0 0 0 0 0 0 | |
| 71198 4.8383 5.0369 -0.3729 C 0 0 0 0 0 0 | |
| 71199 3.7903 4.1764 -0.1278 C 0 0 0 0 0 0 | |
| 71200 -0.7647 -1.3838 0.2585 H 0 0 0 0 0 0 | |
| 71201 0.0558 -2.1085 -1.1242 H 0 0 0 0 0 0 | |
| 71202 -2.6637 -1.1961 -0.1367 H 0 0 0 0 0 0 | |
| 71203 -4.2374 -1.2640 0.5572 H 0 0 0 0 0 0 | |
| 71204 -5.5424 -6.3484 2.3724 H 0 0 0 0 0 0 | |
| 71205 -6.2857 -4.7671 2.2249 H 0 0 0 0 0 0 | |
| 71206 1.5783 -2.5001 1.2674 H 0 0 0 0 0 0 | |
| 71207 0.5349 0.2699 -0.9835 H 0 0 0 0 0 0 | |
| 71208 3.5095 -1.2604 1.6996 H 0 0 0 0 0 0 | |
| 71209 6.1691 2.0191 -0.6307 H 0 0 0 0 0 0 | |
| 71210 6.9827 4.5929 -0.8371 H 0 0 0 0 0 0 | |
| 71211 4.7811 6.1193 -0.3765 H 0 0 0 0 0 0 | |
| 71212 2.7592 4.3899 0.1261 H 0 0 0 0 0 0 | |
| 71213 1 2 2 0 0 0 | |
| 71214 1 6 1 0 0 0 | |
| 71215 2 3 1 0 0 0 | |
| 71216 2 12 1 0 0 0 | |
| 71217 3 4 2 0 0 0 | |
| 71218 4 5 1 0 0 0 | |
| 71219 4 7 1 0 0 0 | |
| 71220 5 6 2 0 0 0 | |
| 71221 5 9 1 0 0 0 | |
| 71222 6 11 1 0 0 0 | |
| 71223 7 8 1 0 0 0 | |
| 71224 8 9 2 0 0 0 | |
| 71225 8 14 1 0 0 0 | |
| 71226 9 10 1 0 0 0 | |
| 71227 10 13 1 0 0 0 | |
| 71228 10 28 1 0 0 0 | |
| 71229 10 29 1 0 0 0 | |
| 71230 11 30 1 0 0 0 | |
| 71231 11 31 1 0 0 0 | |
| 71232 12 32 1 0 0 0 | |
| 71233 12 33 1 0 0 0 | |
| 71234 13 15 1 0 0 0 | |
| 71235 13 34 1 0 0 0 | |
| 71236 15 16 2 0 0 0 | |
| 71237 15 20 1 0 0 0 | |
| 71238 16 17 1 0 0 0 | |
| 71239 16 35 1 0 0 0 | |
| 71240 17 18 2 0 0 0 | |
| 71241 17 22 1 0 0 0 | |
| 71242 18 19 1 0 0 0 | |
| 71243 18 23 1 0 0 0 | |
| 71244 19 20 2 0 0 0 | |
| 71245 19 21 1 0 0 0 | |
| 71246 20 36 1 0 0 0 | |
| 71247 23 24 1 0 0 0 | |
| 71248 23 27 1 0 0 0 | |
| 71249 24 25 2 0 0 0 | |
| 71250 24 37 1 0 0 0 | |
| 71251 25 26 1 0 0 0 | |
| 71252 25 38 1 0 0 0 | |
| 71253 26 27 2 0 0 0 | |
| 71254 26 39 1 0 0 0 | |
| 71255 27 40 1 0 0 0 | |
| 71256 M END | |
| 71257 > <Name> | |
| 71258 36-6e | |
| 71259 | |
| 71260 > <Family> | |
| 71261 N.2 | |
| 71262 | |
| 71263 > <PC_uM> | |
| 71264 7.500000 | |
| 71265 | |
| 71266 > <TG_uM> | |
| 71267 26.000000 | |
| 71268 | |
| 71269 > <RL_uM> | |
| 71270 10.000000 | |
| 71271 | |
| 71272 > <set> | |
| 71273 0 | |
| 71274 | |
| 71275 $$$$ | |
| 71276 37-1a | |
| 71277 Cerius2 12180216033D 1 1.00000 | |
| 71278 Structure written by MMmdl. | |
| 71279 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 71280 -2.5421 -0.8635 -0.7603 N 0 0 0 0 0 0 | |
| 71281 -2.6168 -2.1361 -0.3410 C 0 0 0 0 0 0 | |
| 71282 -1.6234 -2.8415 0.2056 N 0 0 0 0 0 0 | |
| 71283 -0.4859 -2.1406 0.3191 C 0 0 0 0 0 0 | |
| 71284 -0.2786 -0.8224 -0.0614 C 0 0 0 0 0 0 | |
| 71285 -1.3815 -0.1769 -0.6410 C 0 0 0 0 0 0 | |
| 71286 0.6816 -2.6312 0.8393 N 0 0 0 0 0 0 | |
| 71287 1.6437 -1.6529 0.8096 C 0 0 0 0 0 0 | |
| 71288 1.0813 -0.5124 0.2646 C 0 0 0 0 0 0 | |
| 71289 1.8299 0.7224 0.1219 C 0 0 0 0 0 0 | |
| 71290 -1.3665 1.1112 -1.1141 N 0 0 0 0 0 0 | |
| 71291 -3.8161 -2.7656 -0.4909 N 0 0 0 0 0 0 | |
| 71292 2.9868 0.7634 -0.6663 C 0 0 0 0 0 0 | |
| 71293 3.7066 1.9532 -0.7989 C 0 0 0 0 0 0 | |
| 71294 3.2768 3.1061 -0.1432 C 0 0 0 0 0 0 | |
| 71295 2.1287 3.0715 0.6470 C 0 0 0 0 0 0 | |
| 71296 1.4073 1.8829 0.7814 C 0 0 0 0 0 0 | |
| 71297 0.8044 -3.5719 1.1919 H 0 0 0 0 0 0 | |
| 71298 2.6371 -1.8570 1.1911 H 0 0 0 0 0 0 | |
| 71299 -0.5257 1.6734 -1.1060 H 0 0 0 0 0 0 | |
| 71300 -2.2035 1.4948 -1.5351 H 0 0 0 0 0 0 | |
| 71301 -3.9183 -3.7237 -0.1907 H 0 0 0 0 0 0 | |
| 71302 -4.5923 -2.2682 -0.9012 H 0 0 0 0 0 0 | |
| 71303 3.3341 -0.1277 -1.1870 H 0 0 0 0 0 0 | |
| 71304 4.6036 1.9796 -1.4151 H 0 0 0 0 0 0 | |
| 71305 3.8385 4.0330 -0.2470 H 0 0 0 0 0 0 | |
| 71306 1.7944 3.9707 1.1615 H 0 0 0 0 0 0 | |
| 71307 0.5162 1.8714 1.4072 H 0 0 0 0 0 0 | |
| 71308 1 2 2 0 0 0 | |
| 71309 1 6 1 0 0 0 | |
| 71310 2 3 1 0 0 0 | |
| 71311 2 12 1 0 0 0 | |
| 71312 3 4 2 0 0 0 | |
| 71313 4 5 1 0 0 0 | |
| 71314 4 7 1 0 0 0 | |
| 71315 5 6 2 0 0 0 | |
| 71316 5 9 1 0 0 0 | |
| 71317 6 11 1 0 0 0 | |
| 71318 7 8 1 0 0 0 | |
| 71319 7 18 1 0 0 0 | |
| 71320 8 9 2 0 0 0 | |
| 71321 8 19 1 0 0 0 | |
| 71322 9 10 1 0 0 0 | |
| 71323 10 13 2 0 0 0 | |
| 71324 10 17 1 0 0 0 | |
| 71325 11 20 1 0 0 0 | |
| 71326 11 21 1 0 0 0 | |
| 71327 12 22 1 0 0 0 | |
| 71328 12 23 1 0 0 0 | |
| 71329 13 14 1 0 0 0 | |
| 71330 13 24 1 0 0 0 | |
| 71331 14 15 2 0 0 0 | |
| 71332 14 25 1 0 0 0 | |
| 71333 15 16 1 0 0 0 | |
| 71334 15 26 1 0 0 0 | |
| 71335 16 17 2 0 0 0 | |
| 71336 16 27 1 0 0 0 | |
| 71337 17 28 1 0 0 0 | |
| 71338 M END | |
| 71339 > <Name> | |
| 71340 37-1a | |
| 71341 | |
| 71342 > <Family> | |
| 71343 N.2 | |
| 71344 | |
| 71345 > <PC_uM> | |
| 71346 >186 | |
| 71347 | |
| 71348 > <TG_uM> | |
| 71349 12.000000 | |
| 71350 | |
| 71351 > <RL_uM> | |
| 71352 9.100000 | |
| 71353 | |
| 71354 > <set> | |
| 71355 1 | |
| 71356 | |
| 71357 $$$$ | |
| 71358 37-1b | |
| 71359 Cerius2 12180216033D 1 1.00000 | |
| 71360 Structure written by MMmdl. | |
| 71361 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 71362 -2.5430 -1.1505 -0.7605 N 0 0 0 0 0 0 | |
| 71363 -2.6144 -2.4240 -0.3432 C 0 0 0 0 0 0 | |
| 71364 -1.6191 -3.1278 0.2017 N 0 0 0 0 0 0 | |
| 71365 -0.4832 -2.4243 0.3160 C 0 0 0 0 0 0 | |
| 71366 -0.2794 -1.1050 -0.0624 C 0 0 0 0 0 0 | |
| 71367 -1.3840 -0.4613 -0.6406 C 0 0 0 0 0 0 | |
| 71368 0.6856 -2.9127 0.8352 N 0 0 0 0 0 0 | |
| 71369 1.6451 -1.9319 0.8072 C 0 0 0 0 0 0 | |
| 71370 1.0797 -0.7921 0.2640 C 0 0 0 0 0 0 | |
| 71371 1.8254 0.4445 0.1240 C 0 0 0 0 0 0 | |
| 71372 -1.3723 0.8275 -1.1120 N 0 0 0 0 0 0 | |
| 71373 -3.8122 -3.0562 -0.4937 N 0 0 0 0 0 0 | |
| 71374 2.9842 0.4884 -0.6620 C 0 0 0 0 0 0 | |
| 71375 3.7036 1.6802 -0.7915 C 0 0 0 0 0 0 | |
| 71376 3.2669 2.8282 -0.1329 C 0 0 0 0 0 0 | |
| 71377 2.1178 2.7947 0.6549 C 0 0 0 0 0 0 | |
| 71378 1.3983 1.6031 0.7849 C 0 0 0 0 0 0 | |
| 71379 4.1529 4.2954 -0.2921 Cl 0 0 0 0 0 0 | |
| 71380 0.8109 -3.8537 1.1863 H 0 0 0 0 0 0 | |
| 71381 2.6390 -2.1342 1.1886 H 0 0 0 0 0 0 | |
| 71382 -0.5332 1.3916 -1.1060 H 0 0 0 0 0 0 | |
| 71383 -2.2106 1.2087 -1.5324 H 0 0 0 0 0 0 | |
| 71384 -3.9117 -4.0152 -0.1956 H 0 0 0 0 0 0 | |
| 71385 -4.5898 -2.5600 -0.9029 H 0 0 0 0 0 0 | |
| 71386 3.3341 -0.4012 -1.1833 H 0 0 0 0 0 0 | |
| 71387 4.6001 1.7012 -1.4067 H 0 0 0 0 0 0 | |
| 71388 1.7745 3.6873 1.1727 H 0 0 0 0 0 0 | |
| 71389 0.5059 1.5886 1.4088 H 0 0 0 0 0 0 | |
| 71390 1 2 2 0 0 0 | |
| 71391 1 6 1 0 0 0 | |
| 71392 2 3 1 0 0 0 | |
| 71393 2 12 1 0 0 0 | |
| 71394 3 4 2 0 0 0 | |
| 71395 4 5 1 0 0 0 | |
| 71396 4 7 1 0 0 0 | |
| 71397 5 6 2 0 0 0 | |
| 71398 5 9 1 0 0 0 | |
| 71399 6 11 1 0 0 0 | |
| 71400 7 8 1 0 0 0 | |
| 71401 7 19 1 0 0 0 | |
| 71402 8 9 2 0 0 0 | |
| 71403 8 20 1 0 0 0 | |
| 71404 9 10 1 0 0 0 | |
| 71405 10 13 2 0 0 0 | |
| 71406 10 17 1 0 0 0 | |
| 71407 11 21 1 0 0 0 | |
| 71408 11 22 1 0 0 0 | |
| 71409 12 23 1 0 0 0 | |
| 71410 12 24 1 0 0 0 | |
| 71411 13 14 1 0 0 0 | |
| 71412 13 25 1 0 0 0 | |
| 71413 14 15 2 0 0 0 | |
| 71414 14 26 1 0 0 0 | |
| 71415 15 16 1 0 0 0 | |
| 71416 15 18 1 0 0 0 | |
| 71417 16 17 2 0 0 0 | |
| 71418 16 27 1 0 0 0 | |
| 71419 17 28 1 0 0 0 | |
| 71420 M END | |
| 71421 > <Name> | |
| 71422 37-1b | |
| 71423 | |
| 71424 > <Family> | |
| 71425 N.2 | |
| 71426 | |
| 71427 > <PC_uM> | |
| 71428 >161 | |
| 71429 | |
| 71430 > <TG_uM> | |
| 71431 113.000000 | |
| 71432 | |
| 71433 > <RL_uM> | |
| 71434 62.000000 | |
| 71435 | |
| 71436 > <set> | |
| 71437 0 | |
| 71438 | |
| 71439 $$$$ | |
| 71440 37-1c | |
| 71441 Cerius2 12180216033D 1 1.00000 | |
| 71442 Structure written by MMmdl. | |
| 71443 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 71444 -2.8227 -1.1568 -0.8040 N 0 0 0 0 0 0 | |
| 71445 -2.9012 -2.4275 -0.3793 C 0 0 0 0 0 0 | |
| 71446 -1.9170 -3.1255 0.1926 N 0 0 0 0 0 0 | |
| 71447 -0.7852 -2.4190 0.3270 C 0 0 0 0 0 0 | |
| 71448 -0.5751 -1.1021 -0.0564 C 0 0 0 0 0 0 | |
| 71449 -1.6679 -0.4646 -0.6633 C 0 0 0 0 0 0 | |
| 71450 0.3726 -2.9016 0.8755 N 0 0 0 0 0 0 | |
| 71451 1.3310 -1.9193 0.8617 C 0 0 0 0 0 0 | |
| 71452 0.7759 -0.7847 0.2976 C 0 0 0 0 0 0 | |
| 71453 1.5234 0.4515 0.1652 C 0 0 0 0 0 0 | |
| 71454 -1.6484 0.8208 -1.1432 N 0 0 0 0 0 0 | |
| 71455 -4.0943 -3.0629 -0.5516 N 0 0 0 0 0 0 | |
| 71456 2.7005 0.4892 -0.5926 C 0 0 0 0 0 0 | |
| 71457 3.4238 1.6806 -0.7135 C 0 0 0 0 0 0 | |
| 71458 2.9731 2.8412 -0.0738 C 0 0 0 0 0 0 | |
| 71459 1.8010 2.8041 0.6856 C 0 0 0 0 0 0 | |
| 71460 1.0797 1.6132 0.8065 C 0 0 0 0 0 0 | |
| 71461 3.8185 4.3456 -0.1817 Cl 0 0 0 0 0 0 | |
| 71462 4.8666 1.6542 -1.6678 Cl 0 0 0 0 0 0 | |
| 71463 0.4915 -3.8398 1.2362 H 0 0 0 0 0 0 | |
| 71464 2.3162 -2.1174 1.2669 H 0 0 0 0 0 0 | |
| 71465 -0.8127 1.3891 -1.1213 H 0 0 0 0 0 0 | |
| 71466 -2.4789 1.1969 -1.5833 H 0 0 0 0 0 0 | |
| 71467 -4.1990 -4.0197 -0.2483 H 0 0 0 0 0 0 | |
| 71468 -4.8636 -2.5708 -0.9809 H 0 0 0 0 0 0 | |
| 71469 3.0533 -0.4100 -1.0939 H 0 0 0 0 0 0 | |
| 71470 1.4404 3.6978 1.1905 H 0 0 0 0 0 0 | |
| 71471 0.1724 1.6026 1.4091 H 0 0 0 0 0 0 | |
| 71472 1 2 2 0 0 0 | |
| 71473 1 6 1 0 0 0 | |
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| 71488 10 17 1 0 0 0 | |
| 71489 11 22 1 0 0 0 | |
| 71490 11 23 1 0 0 0 | |
| 71491 12 24 1 0 0 0 | |
| 71492 12 25 1 0 0 0 | |
| 71493 13 14 1 0 0 0 | |
| 71494 13 26 1 0 0 0 | |
| 71495 14 15 2 0 0 0 | |
| 71496 14 19 1 0 0 0 | |
| 71497 15 16 1 0 0 0 | |
| 71498 15 18 1 0 0 0 | |
| 71499 16 17 2 0 0 0 | |
| 71500 16 27 1 0 0 0 | |
| 71501 17 28 1 0 0 0 | |
| 71502 M END | |
| 71503 > <Name> | |
| 71504 37-1c | |
| 71505 | |
| 71506 > <Family> | |
| 71507 N.2 | |
| 71508 | |
| 71509 > <PC_uM> | |
| 71510 33.000000 | |
| 71511 | |
| 71512 > <TG_uM> | |
| 71513 16.000000 | |
| 71514 | |
| 71515 > <RL_uM> | |
| 71516 23.000000 | |
| 71517 | |
| 71518 > <set> | |
| 71519 2 | |
| 71520 | |
| 71521 $$$$ | |
| 71522 37-1d | |
| 71523 Cerius2 12180216033D 1 1.00000 | |
| 71524 Structure written by MMmdl. | |
| 71525 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 71526 -3.4695 -1.5526 1.1555 N 0 0 0 0 0 0 | |
| 71527 -3.6154 -2.7789 0.6303 C 0 0 0 0 0 0 | |
| 71528 -2.7342 -3.4062 -0.1523 N 0 0 0 0 0 0 | |
| 71529 -1.6375 -2.6740 -0.3964 C 0 0 0 0 0 0 | |
| 71530 -1.3682 -1.3959 0.0719 C 0 0 0 0 0 0 | |
| 71531 -2.3498 -0.8349 0.9028 C 0 0 0 0 0 0 | |
| 71532 -0.5822 -3.0867 -1.1646 N 0 0 0 0 0 0 | |
| 71533 0.3655 -2.0952 -1.2121 C 0 0 0 0 0 0 | |
| 71534 -0.0919 -1.0254 -0.4634 C 0 0 0 0 0 0 | |
| 71535 0.6640 0.2086 -0.3439 C 0 0 0 0 0 0 | |
| 71536 -2.2524 0.3981 1.4978 N 0 0 0 0 0 0 | |
| 71537 -4.7669 -3.4441 0.9272 N 0 0 0 0 0 0 | |
| 71538 1.9644 0.1889 0.1719 C 0 0 0 0 0 0 | |
| 71539 2.6887 1.3754 0.2620 C 0 0 0 0 0 0 | |
| 71540 2.1054 2.5911 -0.1125 C 0 0 0 0 0 0 | |
| 71541 0.8099 2.6222 -0.6523 C 0 0 0 0 0 0 | |
| 71542 0.0964 1.4235 -0.7652 C 0 0 0 0 0 0 | |
| 71543 2.8354 3.7529 -0.0153 O 0 0 0 0 0 0 | |
| 71544 2.6439 4.3385 1.2772 C 0 0 0 0 0 0 | |
| 71545 3.9539 1.3392 0.7896 O 0 0 0 0 0 0 | |
| 71546 4.9080 1.1121 -0.2541 C 0 0 0 0 0 0 | |
| 71547 0.3444 3.8548 -1.0325 O 0 0 0 0 0 0 | |
| 71548 -0.9927 3.9222 -1.5238 C 0 0 0 0 0 0 | |
| 71549 -0.5234 -3.9852 -1.6268 H 0 0 0 0 0 0 | |
| 71550 1.2727 -2.2400 -1.7868 H 0 0 0 0 0 0 | |
| 71551 -1.4180 0.9635 1.4274 H 0 0 0 0 0 0 | |
| 71552 -2.9999 0.7118 2.1045 H 0 0 0 0 0 0 | |
| 71553 -4.9212 -4.3686 0.5532 H 0 0 0 0 0 0 | |
| 71554 -5.4584 -3.0037 1.5155 H 0 0 0 0 0 0 | |
| 71555 2.4152 -0.7445 0.5021 H 0 0 0 0 0 0 | |
| 71556 -0.9072 1.4052 -1.1831 H 0 0 0 0 0 0 | |
| 71557 3.2060 5.2767 1.3042 H 0 0 0 0 0 0 | |
| 71558 3.0319 3.6872 2.0678 H 0 0 0 0 0 0 | |
| 71559 1.5883 4.5699 1.4577 H 0 0 0 0 0 0 | |
| 71560 5.9029 1.1007 0.2008 H 0 0 0 0 0 0 | |
| 71561 4.8820 1.9172 -0.9966 H 0 0 0 0 0 0 | |
| 71562 4.7428 0.1420 -0.7356 H 0 0 0 0 0 0 | |
| 71563 -1.2120 4.9705 -1.7475 H 0 0 0 0 0 0 | |
| 71564 -1.7085 3.5855 -0.7667 H 0 0 0 0 0 0 | |
| 71565 -1.0981 3.3538 -2.4536 H 0 0 0 0 0 0 | |
| 71566 1 2 2 0 0 0 | |
| 71567 1 6 1 0 0 0 | |
| 71568 2 3 1 0 0 0 | |
| 71569 2 12 1 0 0 0 | |
| 71570 3 4 2 0 0 0 | |
| 71571 4 5 1 0 0 0 | |
| 71572 4 7 1 0 0 0 | |
| 71573 5 6 2 0 0 0 | |
| 71574 5 9 1 0 0 0 | |
| 71575 6 11 1 0 0 0 | |
| 71576 7 8 1 0 0 0 | |
| 71577 7 24 1 0 0 0 | |
| 71578 8 9 2 0 0 0 | |
| 71579 8 25 1 0 0 0 | |
| 71580 9 10 1 0 0 0 | |
| 71581 10 13 2 0 0 0 | |
| 71582 10 17 1 0 0 0 | |
| 71583 11 26 1 0 0 0 | |
| 71584 11 27 1 0 0 0 | |
| 71585 12 28 1 0 0 0 | |
| 71586 12 29 1 0 0 0 | |
| 71587 13 14 1 0 0 0 | |
| 71588 13 30 1 0 0 0 | |
| 71589 14 15 2 0 0 0 | |
| 71590 14 20 1 0 0 0 | |
| 71591 15 16 1 0 0 0 | |
| 71592 15 18 1 0 0 0 | |
| 71593 16 17 2 0 0 0 | |
| 71594 16 22 1 0 0 0 | |
| 71595 17 31 1 0 0 0 | |
| 71596 18 19 1 0 0 0 | |
| 71597 19 32 1 0 0 0 | |
| 71598 19 33 1 0 0 0 | |
| 71599 19 34 1 0 0 0 | |
| 71600 20 21 1 0 0 0 | |
| 71601 21 35 1 0 0 0 | |
| 71602 21 36 1 0 0 0 | |
| 71603 21 37 1 0 0 0 | |
| 71604 22 23 1 0 0 0 | |
| 71605 23 38 1 0 0 0 | |
| 71606 23 39 1 0 0 0 | |
| 71607 23 40 1 0 0 0 | |
| 71608 M END | |
| 71609 > <Name> | |
| 71610 37-1d | |
| 71611 | |
| 71612 > <Family> | |
| 71613 N.2 | |
| 71614 | |
| 71615 > <PC_uM> | |
| 71616 8.300000 | |
| 71617 | |
| 71618 > <TG_uM> | |
| 71619 14.000000 | |
| 71620 | |
| 71621 > <RL_uM> | |
| 71622 27.000000 | |
| 71623 | |
| 71624 > <set> | |
| 71625 2 | |
| 71626 | |
| 71627 $$$$ | |
| 71628 41-4a | |
| 71629 Cerius2 12180216033D 1 1.00000 | |
| 71630 Structure written by MMmdl. | |
| 71631 44 48 0 0 0 0 0 0 0 0999 V2000 | |
| 71632 -5.2440 -2.1342 0.8939 N 0 0 0 0 0 0 | |
| 71633 -5.1328 -3.4697 0.9424 C 0 0 0 0 0 0 | |
| 71634 -4.0328 -4.1483 1.2538 N 0 0 0 0 0 0 | |
| 71635 -2.9978 -3.3471 1.5266 C 0 0 0 0 0 0 | |
| 71636 -2.9694 -1.9592 1.5121 C 0 0 0 0 0 0 | |
| 71637 -4.1805 -1.3449 1.1725 C 0 0 0 0 0 0 | |
| 71638 -1.7797 -3.8425 1.8748 O 0 0 0 0 0 0 | |
| 71639 -0.9652 -2.7821 2.0866 C 0 0 0 0 0 0 | |
| 71640 -1.6315 -1.5885 1.8745 C 0 0 0 0 0 0 | |
| 71641 -1.0232 -0.2310 2.0256 C 0 0 0 0 0 0 | |
| 71642 -4.3929 0.0074 1.0995 N 0 0 0 0 0 0 | |
| 71643 -6.2494 -4.1926 0.6475 N 0 0 0 0 0 0 | |
| 71644 0.1802 -0.0133 1.2307 N 0 0 0 0 0 0 | |
| 71645 0.9831 1.1198 1.2940 C 0 0 0 0 0 0 | |
| 71646 2.2192 1.1849 0.5716 C 0 0 0 0 0 0 | |
| 71647 3.0244 2.3500 0.6729 C 0 0 0 0 0 0 | |
| 71648 2.6187 3.4135 1.4871 C 0 0 0 0 0 0 | |
| 71649 1.4362 3.3395 2.2109 C 0 0 0 0 0 0 | |
| 71650 0.6358 2.2028 2.1197 C 0 0 0 0 0 0 | |
| 71651 2.7105 0.1394 -0.2519 C 0 0 0 0 0 0 | |
| 71652 3.9256 0.2292 -0.9572 C 0 0 0 0 0 0 | |
| 71653 4.6977 1.4003 -0.8479 C 0 0 0 0 0 0 | |
| 71654 4.2364 2.4442 -0.0336 C 0 0 0 0 0 0 | |
| 71655 4.3870 -0.8232 -1.7667 C 0 0 0 0 0 0 | |
| 71656 5.5949 -0.7173 -2.4585 C 0 0 0 0 0 0 | |
| 71657 6.3566 0.4418 -2.3507 C 0 0 0 0 0 0 | |
| 71658 5.9111 1.4949 -1.5506 C 0 0 0 0 0 0 | |
| 71659 0.0517 -3.0189 2.3760 H 0 0 0 0 0 0 | |
| 71660 -0.7833 -0.1028 3.0895 H 0 0 0 0 0 0 | |
| 71661 -1.7527 0.5392 1.7678 H 0 0 0 0 0 0 | |
| 71662 -3.6813 0.7019 1.2672 H 0 0 0 0 0 0 | |
| 71663 -5.3151 0.3367 0.8376 H 0 0 0 0 0 0 | |
| 71664 -6.2158 -5.2012 0.6709 H 0 0 0 0 0 0 | |
| 71665 -7.1050 -3.7133 0.4085 H 0 0 0 0 0 0 | |
| 71666 0.3065 -0.6568 0.4555 H 0 0 0 0 0 0 | |
| 71667 3.2287 4.3124 1.5741 H 0 0 0 0 0 0 | |
| 71668 1.1334 4.1681 2.8487 H 0 0 0 0 0 0 | |
| 71669 -0.2821 2.1934 2.7037 H 0 0 0 0 0 0 | |
| 71670 2.1410 -0.7833 -0.3486 H 0 0 0 0 0 0 | |
| 71671 4.8378 3.3499 0.0552 H 0 0 0 0 0 0 | |
| 71672 3.8055 -1.7397 -1.8644 H 0 0 0 0 0 0 | |
| 71673 5.9394 -1.5413 -3.0812 H 0 0 0 0 0 0 | |
| 71674 7.2989 0.5276 -2.8891 H 0 0 0 0 0 0 | |
| 71675 6.5225 2.3941 -1.4779 H 0 0 0 0 0 0 | |
| 71676 1 2 2 0 0 0 | |
| 71677 1 6 1 0 0 0 | |
| 71678 2 3 1 0 0 0 | |
| 71679 2 12 1 0 0 0 | |
| 71680 3 4 2 0 0 0 | |
| 71681 4 5 1 0 0 0 | |
| 71682 4 7 1 0 0 0 | |
| 71683 5 6 2 0 0 0 | |
| 71684 5 9 1 0 0 0 | |
| 71685 6 11 1 0 0 0 | |
| 71686 7 8 1 0 0 0 | |
| 71687 8 9 2 0 0 0 | |
| 71688 8 28 1 0 0 0 | |
| 71689 9 10 1 0 0 0 | |
| 71690 10 13 1 0 0 0 | |
| 71691 10 29 1 0 0 0 | |
| 71692 10 30 1 0 0 0 | |
| 71693 11 31 1 0 0 0 | |
| 71694 11 32 1 0 0 0 | |
| 71695 12 33 1 0 0 0 | |
| 71696 12 34 1 0 0 0 | |
| 71697 13 14 1 0 0 0 | |
| 71698 13 35 1 0 0 0 | |
| 71699 14 15 2 0 0 0 | |
| 71700 14 19 1 0 0 0 | |
| 71701 15 16 1 0 0 0 | |
| 71702 15 20 1 0 0 0 | |
| 71703 16 17 2 0 0 0 | |
| 71704 16 23 1 0 0 0 | |
| 71705 17 18 1 0 0 0 | |
| 71706 17 36 1 0 0 0 | |
| 71707 18 19 2 0 0 0 | |
| 71708 18 37 1 0 0 0 | |
| 71709 19 38 1 0 0 0 | |
| 71710 20 21 2 0 0 0 | |
| 71711 20 39 1 0 0 0 | |
| 71712 21 22 1 0 0 0 | |
| 71713 21 24 1 0 0 0 | |
| 71714 22 23 2 0 0 0 | |
| 71715 22 27 1 0 0 0 | |
| 71716 23 40 1 0 0 0 | |
| 71717 24 25 2 0 0 0 | |
| 71718 24 41 1 0 0 0 | |
| 71719 25 26 1 0 0 0 | |
| 71720 25 42 1 0 0 0 | |
| 71721 26 27 2 0 0 0 | |
| 71722 26 43 1 0 0 0 | |
| 71723 27 44 1 0 0 0 | |
| 71724 M END | |
| 71725 > <Name> | |
| 71726 41-4a | |
| 71727 | |
| 71728 > <Family> | |
| 71729 N.2 | |
| 71730 | |
| 71731 > <PC_uM> | |
| 71732 51.000000 | |
| 71733 | |
| 71734 > <TG_uM> | |
| 71735 15.400000 | |
| 71736 | |
| 71737 > <RL_uM> | |
| 71738 >51 | |
| 71739 | |
| 71740 > <set> | |
| 71741 0 | |
| 71742 | |
| 71743 $$$$ | |
| 71744 41-4b | |
| 71745 Cerius2 12180216033D 1 1.00000 | |
| 71746 Structure written by MMmdl. | |
| 71747 44 48 0 0 0 0 0 0 0 0999 V2000 | |
| 71748 -5.3576 -3.9586 0.7486 N 0 0 0 0 0 0 | |
| 71749 -5.1535 -5.2817 0.6559 C 0 0 0 0 0 0 | |
| 71750 -3.9698 -5.8886 0.6199 N 0 0 0 0 0 0 | |
| 71751 -2.9516 -5.0241 0.6757 C 0 0 0 0 0 0 | |
| 71752 -3.0179 -3.6417 0.7588 C 0 0 0 0 0 0 | |
| 71753 -4.3088 -3.1069 0.8078 C 0 0 0 0 0 0 | |
| 71754 -1.6534 -5.4319 0.6630 O 0 0 0 0 0 0 | |
| 71755 -0.8848 -4.3173 0.7311 C 0 0 0 0 0 0 | |
| 71756 -1.6622 -3.1743 0.7712 C 0 0 0 0 0 0 | |
| 71757 -1.1768 -1.7600 0.8410 C 0 0 0 0 0 0 | |
| 71758 -4.6003 -1.7719 0.9221 N 0 0 0 0 0 0 | |
| 71759 -6.2616 -6.0721 0.5958 N 0 0 0 0 0 0 | |
| 71760 0.1573 -1.5133 0.3068 N 0 0 0 0 0 0 | |
| 71761 0.8123 -0.2989 0.3658 C 0 0 0 0 0 0 | |
| 71762 2.0796 -0.1847 -0.2262 C 0 0 0 0 0 0 | |
| 71763 2.8230 1.0107 -0.1860 C 0 0 0 0 0 0 | |
| 71764 2.2874 2.1306 0.4782 C 0 0 0 0 0 0 | |
| 71765 1.0289 2.0204 1.0839 C 0 0 0 0 0 0 | |
| 71766 0.3076 0.8206 1.0305 C 0 0 0 0 0 0 | |
| 71767 4.0873 1.1120 -0.7916 C 0 0 0 0 0 0 | |
| 71768 4.8258 2.3064 -0.7503 C 0 0 0 0 0 0 | |
| 71769 4.2866 3.4289 -0.0852 C 0 0 0 0 0 0 | |
| 71770 3.0238 3.3268 0.5215 C 0 0 0 0 0 0 | |
| 71771 6.0890 2.4079 -1.3562 C 0 0 0 0 0 0 | |
| 71772 6.8107 3.6017 -1.3062 C 0 0 0 0 0 0 | |
| 71773 6.2792 4.7083 -0.6509 C 0 0 0 0 0 0 | |
| 71774 5.0251 4.6231 -0.0439 C 0 0 0 0 0 0 | |
| 71775 0.1851 -4.4868 0.7372 H 0 0 0 0 0 0 | |
| 71776 -1.2081 -1.4633 1.8970 H 0 0 0 0 0 0 | |
| 71777 -1.8774 -1.1200 0.2931 H 0 0 0 0 0 0 | |
| 71778 -3.9006 -1.0516 1.0215 H 0 0 0 0 0 0 | |
| 71779 -5.5736 -1.4912 0.9615 H 0 0 0 0 0 0 | |
| 71780 -6.1614 -7.0737 0.5216 H 0 0 0 0 0 0 | |
| 71781 -7.1776 -5.6486 0.6189 H 0 0 0 0 0 0 | |
| 71782 0.5307 -2.2241 -0.3191 H 0 0 0 0 0 0 | |
| 71783 2.5024 -1.0508 -0.7361 H 0 0 0 0 0 0 | |
| 71784 0.5925 2.8696 1.6090 H 0 0 0 0 0 0 | |
| 71785 -0.6626 0.7934 1.5216 H 0 0 0 0 0 0 | |
| 71786 4.5038 0.2447 -1.3051 H 0 0 0 0 0 0 | |
| 71787 2.6067 4.1926 1.0367 H 0 0 0 0 0 0 | |
| 71788 6.5230 1.5533 -1.8746 H 0 0 0 0 0 0 | |
| 71789 7.7887 3.6661 -1.7800 H 0 0 0 0 0 0 | |
| 71790 6.8405 5.6403 -0.6110 H 0 0 0 0 0 0 | |
| 71791 4.6269 5.5012 0.4642 H 0 0 0 0 0 0 | |
| 71792 1 2 2 0 0 0 | |
| 71793 1 6 1 0 0 0 | |
| 71794 2 3 1 0 0 0 | |
| 71795 2 12 1 0 0 0 | |
| 71796 3 4 2 0 0 0 | |
| 71797 4 5 1 0 0 0 | |
| 71798 4 7 1 0 0 0 | |
| 71799 5 6 2 0 0 0 | |
| 71800 5 9 1 0 0 0 | |
| 71801 6 11 1 0 0 0 | |
| 71802 7 8 1 0 0 0 | |
| 71803 8 9 2 0 0 0 | |
| 71804 8 28 1 0 0 0 | |
| 71805 9 10 1 0 0 0 | |
| 71806 10 13 1 0 0 0 | |
| 71807 10 29 1 0 0 0 | |
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| 71809 11 31 1 0 0 0 | |
| 71810 11 32 1 0 0 0 | |
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| 71813 13 14 1 0 0 0 | |
| 71814 13 35 1 0 0 0 | |
| 71815 14 15 2 0 0 0 | |
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| 71819 16 17 2 0 0 0 | |
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| 71821 17 18 1 0 0 0 | |
| 71822 17 23 1 0 0 0 | |
| 71823 18 19 2 0 0 0 | |
| 71824 18 37 1 0 0 0 | |
| 71825 19 38 1 0 0 0 | |
| 71826 20 21 2 0 0 0 | |
| 71827 20 39 1 0 0 0 | |
| 71828 21 22 1 0 0 0 | |
| 71829 21 24 1 0 0 0 | |
| 71830 22 23 2 0 0 0 | |
| 71831 22 27 1 0 0 0 | |
| 71832 23 40 1 0 0 0 | |
| 71833 24 25 2 0 0 0 | |
| 71834 24 41 1 0 0 0 | |
| 71835 25 26 1 0 0 0 | |
| 71836 25 42 1 0 0 0 | |
| 71837 26 27 2 0 0 0 | |
| 71838 26 43 1 0 0 0 | |
| 71839 27 44 1 0 0 0 | |
| 71840 M END | |
| 71841 > <Name> | |
| 71842 41-4b | |
| 71843 | |
| 71844 > <Family> | |
| 71845 N.2 | |
| 71846 | |
| 71847 > <PC_uM> | |
| 71848 >14 | |
| 71849 | |
| 71850 > <TG_uM> | |
| 71851 >14 | |
| 71852 | |
| 71853 > <RL_uM> | |
| 71854 >14 | |
| 71855 | |
| 71856 > <set> | |
| 71857 0 | |
| 71858 | |
| 71859 $$$$ | |
| 71860 41-4c | |
| 71861 Cerius2 12180216033D 1 1.00000 | |
| 71862 Structure written by MMmdl. | |
| 71863 43 47 0 0 0 0 0 0 0 0999 V2000 | |
| 71864 -5.2527 -2.2694 1.1133 N 0 0 0 0 0 0 | |
| 71865 -5.0894 -3.5940 0.9749 C 0 0 0 0 0 0 | |
| 71866 -3.9255 -4.2377 0.9396 N 0 0 0 0 0 0 | |
| 71867 -2.8814 -3.4097 1.0487 C 0 0 0 0 0 0 | |
| 71868 -2.9046 -2.0299 1.1841 C 0 0 0 0 0 0 | |
| 71869 -4.1787 -1.4551 1.2268 C 0 0 0 0 0 0 | |
| 71870 -1.5973 -3.8602 1.0458 O 0 0 0 0 0 0 | |
| 71871 -0.7944 -2.7760 1.1747 C 0 0 0 0 0 0 | |
| 71872 -1.5346 -1.6100 1.2440 C 0 0 0 0 0 0 | |
| 71873 -0.9978 -0.2198 1.3821 C 0 0 0 0 0 0 | |
| 71874 -4.4318 -0.1169 1.3865 N 0 0 0 0 0 0 | |
| 71875 -6.2211 -4.3446 0.8644 N 0 0 0 0 0 0 | |
| 71876 0.3224 0.0107 0.8064 N 0 0 0 0 0 0 | |
| 71877 1.0300 1.1894 0.9217 C 0 0 0 0 0 0 | |
| 71878 2.2785 1.3260 0.3063 C 0 0 0 0 0 0 | |
| 71879 3.0519 2.4811 0.4108 C 0 0 0 0 0 0 | |
| 71880 2.5838 3.5688 1.1711 C 0 0 0 0 0 0 | |
| 71881 1.3514 3.4570 1.8084 C 0 0 0 0 0 0 | |
| 71882 0.5919 2.2804 1.6868 C 0 0 0 0 0 0 | |
| 71883 2.9948 0.3043 -0.5493 C 0 0 0 0 0 0 | |
| 71884 4.2460 1.0699 -0.8915 C 0 0 0 0 0 0 | |
| 71885 4.2306 2.3270 -0.3101 C 0 0 0 0 0 0 | |
| 71886 5.3082 0.6361 -1.6765 C 0 0 0 0 0 0 | |
| 71887 6.3867 1.4994 -1.8798 C 0 0 0 0 0 0 | |
| 71888 6.3951 2.7762 -1.3028 C 0 0 0 0 0 0 | |
| 71889 5.3222 3.2007 -0.5154 C 0 0 0 0 0 0 | |
| 71890 0.2692 -2.9806 1.1965 H 0 0 0 0 0 0 | |
| 71891 -0.9755 0.0082 2.4552 H 0 0 0 0 0 0 | |
| 71892 -1.6931 0.4791 0.9055 H 0 0 0 0 0 0 | |
| 71893 -3.7135 0.5770 1.5306 H 0 0 0 0 0 0 | |
| 71894 -5.3967 0.1923 1.4151 H 0 0 0 0 0 0 | |
| 71895 -6.1514 -5.3460 0.7600 H 0 0 0 0 0 0 | |
| 71896 -7.1231 -3.8924 0.8892 H 0 0 0 0 0 0 | |
| 71897 0.6260 -0.6666 0.1115 H 0 0 0 0 0 0 | |
| 71898 3.1698 4.4793 1.2668 H 0 0 0 0 0 0 | |
| 71899 0.9722 4.2837 2.4068 H 0 0 0 0 0 0 | |
| 71900 -0.3624 2.2481 2.2096 H 0 0 0 0 0 0 | |
| 71901 2.4197 0.0729 -1.4506 H 0 0 0 0 0 0 | |
| 71902 3.2311 -0.5950 0.0269 H 0 0 0 0 0 0 | |
| 71903 5.3035 -0.3543 -2.1255 H 0 0 0 0 0 0 | |
| 71904 7.2284 1.1787 -2.4922 H 0 0 0 0 0 0 | |
| 71905 7.2419 3.4401 -1.4695 H 0 0 0 0 0 0 | |
| 71906 5.3317 4.1923 -0.0696 H 0 0 0 0 0 0 | |
| 71907 1 2 2 0 0 0 | |
| 71908 1 6 1 0 0 0 | |
| 71909 2 3 1 0 0 0 | |
| 71910 2 12 1 0 0 0 | |
| 71911 3 4 2 0 0 0 | |
| 71912 4 5 1 0 0 0 | |
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| 71914 5 6 2 0 0 0 | |
| 71915 5 9 1 0 0 0 | |
| 71916 6 11 1 0 0 0 | |
| 71917 7 8 1 0 0 0 | |
| 71918 8 9 2 0 0 0 | |
| 71919 8 27 1 0 0 0 | |
| 71920 9 10 1 0 0 0 | |
| 71921 10 13 1 0 0 0 | |
| 71922 10 28 1 0 0 0 | |
| 71923 10 29 1 0 0 0 | |
| 71924 11 30 1 0 0 0 | |
| 71925 11 31 1 0 0 0 | |
| 71926 12 32 1 0 0 0 | |
| 71927 12 33 1 0 0 0 | |
| 71928 13 14 1 0 0 0 | |
| 71929 13 34 1 0 0 0 | |
| 71930 14 15 2 0 0 0 | |
| 71931 14 19 1 0 0 0 | |
| 71932 15 16 1 0 0 0 | |
| 71933 15 20 1 0 0 0 | |
| 71934 16 17 2 0 0 0 | |
| 71935 16 22 1 0 0 0 | |
| 71936 17 18 1 0 0 0 | |
| 71937 17 35 1 0 0 0 | |
| 71938 18 19 2 0 0 0 | |
| 71939 18 36 1 0 0 0 | |
| 71940 19 37 1 0 0 0 | |
| 71941 20 21 1 0 0 0 | |
| 71942 20 38 1 0 0 0 | |
| 71943 20 39 1 0 0 0 | |
| 71944 21 22 2 0 0 0 | |
| 71945 21 23 1 0 0 0 | |
| 71946 22 26 1 0 0 0 | |
| 71947 23 24 2 0 0 0 | |
| 71948 23 40 1 0 0 0 | |
| 71949 24 25 1 0 0 0 | |
| 71950 24 41 1 0 0 0 | |
| 71951 25 26 2 0 0 0 | |
| 71952 25 42 1 0 0 0 | |
| 71953 26 43 1 0 0 0 | |
| 71954 M END | |
| 71955 > <Name> | |
| 71956 41-4c | |
| 71957 | |
| 71958 > <Family> | |
| 71959 N.2 | |
| 71960 | |
| 71961 > <PC_uM> | |
| 71962 >29 | |
| 71963 | |
| 71964 > <TG_uM> | |
| 71965 >29 | |
| 71966 | |
| 71967 > <RL_uM> | |
| 71968 >29 | |
| 71969 | |
| 71970 > <set> | |
| 71971 1 | |
| 71972 | |
| 71973 $$$$ | |
| 71974 41-4d | |
| 71975 Cerius2 12180216033D 1 1.00000 | |
| 71976 Structure written by MMmdl. | |
| 71977 43 47 0 0 0 0 0 0 0 0999 V2000 | |
| 71978 -3.3581 -3.5136 -0.1615 N 0 0 0 0 0 0 | |
| 71979 -3.6203 -4.8304 -0.1147 C 0 0 0 0 0 0 | |
| 71980 -2.7645 -5.8127 -0.3960 N 0 0 0 0 0 0 | |
| 71981 -1.5623 -5.3513 -0.7569 C 0 0 0 0 0 0 | |
| 71982 -1.1630 -4.0296 -0.8529 C 0 0 0 0 0 0 | |
| 71983 -2.1299 -3.0790 -0.5213 C 0 0 0 0 0 0 | |
| 71984 -0.5303 -6.1751 -1.0931 O 0 0 0 0 0 0 | |
| 71985 0.5256 -5.3836 -1.4142 C 0 0 0 0 0 0 | |
| 71986 0.1974 -4.0472 -1.2941 C 0 0 0 0 0 0 | |
| 71987 1.0767 -2.8771 -1.5915 C 0 0 0 0 0 0 | |
| 71988 -1.9012 -1.7259 -0.5290 N 0 0 0 0 0 0 | |
| 71989 -4.8803 -5.1918 0.2583 N 0 0 0 0 0 0 | |
| 71990 1.2922 -1.9686 -0.4750 N 0 0 0 0 0 0 | |
| 71991 2.1961 -0.0391 0.6189 C 0 0 0 0 0 0 | |
| 71992 2.9095 1.1567 0.5761 C 0 0 0 0 0 0 | |
| 71993 3.4540 1.6386 -0.6008 C 0 0 0 0 0 0 | |
| 71994 3.2789 0.9032 -1.7893 C 0 0 0 0 0 0 | |
| 71995 2.5622 -0.3009 -1.7497 C 0 0 0 0 0 0 | |
| 71996 2.0215 -0.7975 -0.5497 C 0 0 0 0 0 0 | |
| 71997 3.2029 2.0856 1.7263 C 0 0 0 0 0 0 | |
| 71998 3.9946 3.1446 1.0010 C 0 0 0 0 0 0 | |
| 71999 4.1099 2.8382 -0.3472 C 0 0 0 0 0 0 | |
| 72000 4.5605 4.2925 1.5432 C 0 0 0 0 0 0 | |
| 72001 5.2633 5.1549 0.6986 C 0 0 0 0 0 0 | |
| 72002 5.3924 4.8675 -0.6671 C 0 0 0 0 0 0 | |
| 72003 4.8188 3.7114 -1.2015 C 0 0 0 0 0 0 | |
| 72004 1.4277 -5.9036 -1.7128 H 0 0 0 0 0 0 | |
| 72005 0.6188 -2.3298 -2.4258 H 0 0 0 0 0 0 | |
| 72006 2.0493 -3.2438 -1.9439 H 0 0 0 0 0 0 | |
| 72007 -0.9648 -1.3554 -0.6621 H 0 0 0 0 0 0 | |
| 72008 -2.6331 -1.0957 -0.2263 H 0 0 0 0 0 0 | |
| 72009 -5.1287 -6.1687 0.3107 H 0 0 0 0 0 0 | |
| 72010 -5.5571 -4.4772 0.4824 H 0 0 0 0 0 0 | |
| 72011 1.0428 -2.3216 0.4471 H 0 0 0 0 0 0 | |
| 72012 1.7799 -0.3802 1.5648 H 0 0 0 0 0 0 | |
| 72013 3.6914 1.2596 -2.7299 H 0 0 0 0 0 0 | |
| 72014 2.4412 -0.8446 -2.6843 H 0 0 0 0 0 0 | |
| 72015 3.8116 1.5901 2.4879 H 0 0 0 0 0 0 | |
| 72016 2.2809 2.4994 2.1446 H 0 0 0 0 0 0 | |
| 72017 4.4619 4.5186 2.6022 H 0 0 0 0 0 0 | |
| 72018 5.7156 6.0591 1.1039 H 0 0 0 0 0 0 | |
| 72019 5.9432 5.5487 -1.3137 H 0 0 0 0 0 0 | |
| 72020 4.9208 3.4906 -2.2613 H 0 0 0 0 0 0 | |
| 72021 1 2 2 0 0 0 | |
| 72022 1 6 1 0 0 0 | |
| 72023 2 3 1 0 0 0 | |
| 72024 2 12 1 0 0 0 | |
| 72025 3 4 2 0 0 0 | |
| 72026 4 5 1 0 0 0 | |
| 72027 4 7 1 0 0 0 | |
| 72028 5 6 2 0 0 0 | |
| 72029 5 9 1 0 0 0 | |
| 72030 6 11 1 0 0 0 | |
| 72031 7 8 1 0 0 0 | |
| 72032 8 9 2 0 0 0 | |
| 72033 8 27 1 0 0 0 | |
| 72034 9 10 1 0 0 0 | |
| 72035 10 13 1 0 0 0 | |
| 72036 10 28 1 0 0 0 | |
| 72037 10 29 1 0 0 0 | |
| 72038 11 30 1 0 0 0 | |
| 72039 11 31 1 0 0 0 | |
| 72040 12 32 1 0 0 0 | |
| 72041 12 33 1 0 0 0 | |
| 72042 13 19 1 0 0 0 | |
| 72043 13 34 1 0 0 0 | |
| 72044 14 15 2 0 0 0 | |
| 72045 14 19 1 0 0 0 | |
| 72046 14 35 1 0 0 0 | |
| 72047 15 16 1 0 0 0 | |
| 72048 15 20 1 0 0 0 | |
| 72049 16 17 2 0 0 0 | |
| 72050 16 22 1 0 0 0 | |
| 72051 17 18 1 0 0 0 | |
| 72052 17 36 1 0 0 0 | |
| 72053 18 19 2 0 0 0 | |
| 72054 18 37 1 0 0 0 | |
| 72055 20 21 1 0 0 0 | |
| 72056 20 38 1 0 0 0 | |
| 72057 20 39 1 0 0 0 | |
| 72058 21 22 2 0 0 0 | |
| 72059 21 23 1 0 0 0 | |
| 72060 22 26 1 0 0 0 | |
| 72061 23 24 2 0 0 0 | |
| 72062 23 40 1 0 0 0 | |
| 72063 24 25 1 0 0 0 | |
| 72064 24 41 1 0 0 0 | |
| 72065 25 26 2 0 0 0 | |
| 72066 25 42 1 0 0 0 | |
| 72067 26 43 1 0 0 0 | |
| 72068 M END | |
| 72069 > <Name> | |
| 72070 41-4d | |
| 72071 | |
| 72072 > <Family> | |
| 72073 N.2 | |
| 72074 | |
| 72075 > <PC_uM> | |
| 72076 36.200000 | |
| 72077 | |
| 72078 > <TG_uM> | |
| 72079 27.700000 | |
| 72080 | |
| 72081 > <RL_uM> | |
| 72082 >10 | |
| 72083 | |
| 72084 > <set> | |
| 72085 0 | |
| 72086 | |
| 72087 $$$$ | |
| 72088 41-4e | |
| 72089 Cerius2 12180216033D 1 1.00000 | |
| 72090 Structure written by MMmdl. | |
| 72091 45 49 0 0 0 0 0 0 0 0999 V2000 | |
| 72092 -4.5645 -4.2327 -1.4015 N 0 0 0 0 0 0 | |
| 72093 -4.4317 -5.5230 -1.0559 C 0 0 0 0 0 0 | |
| 72094 -3.3229 -6.1001 -0.5983 N 0 0 0 0 0 0 | |
| 72095 -2.3015 -5.2420 -0.5095 C 0 0 0 0 0 0 | |
| 72096 -2.2991 -3.8946 -0.8338 C 0 0 0 0 0 0 | |
| 72097 -3.5147 -3.3868 -1.2997 C 0 0 0 0 0 0 | |
| 72098 -1.0738 -5.6176 -0.0574 O 0 0 0 0 0 0 | |
| 72099 -0.2832 -4.5163 -0.0895 C 0 0 0 0 0 0 | |
| 72100 -0.9740 -3.4189 -0.5683 C 0 0 0 0 0 0 | |
| 72101 -0.4508 -2.0280 -0.7432 C 0 0 0 0 0 0 | |
| 72102 -3.7274 -2.0811 -1.6603 N 0 0 0 0 0 0 | |
| 72103 -5.5362 -6.3105 -1.1843 N 0 0 0 0 0 0 | |
| 72104 1.0042 -1.8931 -0.6956 N 0 0 0 0 0 0 | |
| 72105 2.6652 -0.3231 -1.4069 C 0 0 0 0 0 0 | |
| 72106 3.2524 0.9373 -1.2870 C 0 0 0 0 0 0 | |
| 72107 2.8789 1.8852 -0.3433 C 0 0 0 0 0 0 | |
| 72108 1.8528 1.5560 0.5569 C 0 0 0 0 0 0 | |
| 72109 1.2606 0.2826 0.4673 C 0 0 0 0 0 0 | |
| 72110 1.6250 -0.6578 -0.5205 C 0 0 0 0 0 0 | |
| 72111 4.2562 1.4157 -2.0738 O 0 0 0 0 0 0 | |
| 72112 4.5370 2.6756 -1.6394 C 0 0 0 0 0 0 | |
| 72113 3.7150 3.0170 -0.5701 C 0 0 0 0 0 0 | |
| 72114 5.5077 3.5168 -2.1786 C 0 0 0 0 0 0 | |
| 72115 5.6419 4.7766 -1.5857 C 0 0 0 0 0 0 | |
| 72116 4.8373 5.1583 -0.5093 C 0 0 0 0 0 0 | |
| 72117 3.8673 4.2897 0.0117 C 0 0 0 0 0 0 | |
| 72118 0.2912 0.0125 1.4067 O 0 0 0 0 0 0 | |
| 72119 0.8381 -0.7916 2.4589 C 0 0 0 0 0 0 | |
| 72120 0.7348 -4.6594 0.2524 H 0 0 0 0 0 0 | |
| 72121 -0.9431 -1.4104 0.0129 H 0 0 0 0 0 0 | |
| 72122 -0.7801 -1.6514 -1.7194 H 0 0 0 0 0 0 | |
| 72123 -3.0212 -1.3622 -1.6031 H 0 0 0 0 0 0 | |
| 72124 -4.6500 -1.8113 -1.9817 H 0 0 0 0 0 0 | |
| 72125 -5.4883 -7.2870 -0.9335 H 0 0 0 0 0 0 | |
| 72126 -6.3970 -5.9097 -1.5261 H 0 0 0 0 0 0 | |
| 72127 1.4955 -2.5588 -1.2920 H 0 0 0 0 0 0 | |
| 72128 2.9954 -1.0070 -2.1820 H 0 0 0 0 0 0 | |
| 72129 1.5337 2.2610 1.3197 H 0 0 0 0 0 0 | |
| 72130 6.1267 3.2092 -3.0145 H 0 0 0 0 0 0 | |
| 72131 6.3876 5.4717 -1.9711 H 0 0 0 0 0 0 | |
| 72132 4.9643 6.1459 -0.0664 H 0 0 0 0 0 0 | |
| 72133 3.2477 4.5996 0.8499 H 0 0 0 0 0 0 | |
| 72134 0.0649 -0.9054 3.2247 H 0 0 0 0 0 0 | |
| 72135 1.7043 -0.3047 2.9205 H 0 0 0 0 0 0 | |
| 72136 1.1072 -1.7904 2.1007 H 0 0 0 0 0 0 | |
| 72137 1 2 2 0 0 0 | |
| 72138 1 6 1 0 0 0 | |
| 72139 2 3 1 0 0 0 | |
| 72140 2 12 1 0 0 0 | |
| 72141 3 4 2 0 0 0 | |
| 72142 4 5 1 0 0 0 | |
| 72143 4 7 1 0 0 0 | |
| 72144 5 6 2 0 0 0 | |
| 72145 5 9 1 0 0 0 | |
| 72146 6 11 1 0 0 0 | |
| 72147 7 8 1 0 0 0 | |
| 72148 8 9 2 0 0 0 | |
| 72149 8 29 1 0 0 0 | |
| 72150 9 10 1 0 0 0 | |
| 72151 10 13 1 0 0 0 | |
| 72152 10 30 1 0 0 0 | |
| 72153 10 31 1 0 0 0 | |
| 72154 11 32 1 0 0 0 | |
| 72155 11 33 1 0 0 0 | |
| 72156 12 34 1 0 0 0 | |
| 72157 12 35 1 0 0 0 | |
| 72158 13 19 1 0 0 0 | |
| 72159 13 36 1 0 0 0 | |
| 72160 14 15 2 0 0 0 | |
| 72161 14 19 1 0 0 0 | |
| 72162 14 37 1 0 0 0 | |
| 72163 15 16 1 0 0 0 | |
| 72164 15 20 1 0 0 0 | |
| 72165 16 17 2 0 0 0 | |
| 72166 16 22 1 0 0 0 | |
| 72167 17 18 1 0 0 0 | |
| 72168 17 38 1 0 0 0 | |
| 72169 18 19 2 0 0 0 | |
| 72170 18 27 1 0 0 0 | |
| 72171 20 21 1 0 0 0 | |
| 72172 21 22 2 0 0 0 | |
| 72173 21 23 1 0 0 0 | |
| 72174 22 26 1 0 0 0 | |
| 72175 23 24 2 0 0 0 | |
| 72176 23 39 1 0 0 0 | |
| 72177 24 25 1 0 0 0 | |
| 72178 24 40 1 0 0 0 | |
| 72179 25 26 2 0 0 0 | |
| 72180 25 41 1 0 0 0 | |
| 72181 26 42 1 0 0 0 | |
| 72182 27 28 1 0 0 0 | |
| 72183 28 43 1 0 0 0 | |
| 72184 28 44 1 0 0 0 | |
| 72185 28 45 1 0 0 0 | |
| 72186 M END | |
| 72187 > <Name> | |
| 72188 41-4e | |
| 72189 | |
| 72190 > <Family> | |
| 72191 N.2 | |
| 72192 | |
| 72193 > <PC_uM> | |
| 72194 10.300000 | |
| 72195 | |
| 72196 > <TG_uM> | |
| 72197 >32 | |
| 72198 | |
| 72199 > <RL_uM> | |
| 72200 >32 | |
| 72201 | |
| 72202 > <set> | |
| 72203 0 | |
| 72204 | |
| 72205 $$$$ | |
| 72206 41-4f | |
| 72207 Cerius2 12180216033D 1 1.00000 | |
| 72208 Structure written by MMmdl. | |
| 72209 48 52 0 0 0 0 0 0 0 0999 V2000 | |
| 72210 -4.1811 -3.8446 -0.3453 N 0 0 0 0 0 0 | |
| 72211 -4.4059 -5.1244 -0.0060 C 0 0 0 0 0 0 | |
| 72212 -3.7126 -5.8322 0.8838 N 0 0 0 0 0 0 | |
| 72213 -2.7362 -5.1172 1.4529 C 0 0 0 0 0 0 | |
| 72214 -2.4061 -3.7946 1.2084 C 0 0 0 0 0 0 | |
| 72215 -3.1787 -3.1501 0.2395 C 0 0 0 0 0 0 | |
| 72216 -1.9072 -5.6399 2.3991 O 0 0 0 0 0 0 | |
| 72217 -1.0543 -4.6523 2.7719 C 0 0 0 0 0 0 | |
| 72218 -1.3182 -3.4828 2.0847 C 0 0 0 0 0 0 | |
| 72219 -0.6137 -2.1764 2.2526 C 0 0 0 0 0 0 | |
| 72220 -2.9847 -1.8533 -0.1638 N 0 0 0 0 0 0 | |
| 72221 -5.4421 -5.7538 -0.6289 N 0 0 0 0 0 0 | |
| 72222 0.3524 -1.8625 1.2120 N 0 0 0 0 0 0 | |
| 72223 1.8205 1.4593 2.0717 C 0 0 0 0 0 0 | |
| 72224 2.7990 1.5433 1.0714 C 0 0 0 0 0 0 | |
| 72225 2.9631 0.5314 0.1269 C 0 0 0 0 0 0 | |
| 72226 2.1203 -0.6031 0.1943 C 0 0 0 0 0 0 | |
| 72227 1.1394 -0.7272 1.1925 C 0 0 0 0 0 0 | |
| 72228 1.0068 0.3165 2.1111 C 0 0 0 0 0 0 | |
| 72229 3.7347 2.5212 0.7866 N 0 0 0 0 0 0 | |
| 72230 4.4917 2.1663 -0.3155 C 0 0 0 0 0 0 | |
| 72231 4.0267 0.9220 -0.7461 C 0 0 0 0 0 0 | |
| 72232 5.5403 2.8352 -0.9704 C 0 0 0 0 0 0 | |
| 72233 6.1246 2.2202 -2.0812 C 0 0 0 0 0 0 | |
| 72234 5.6798 0.9800 -2.5265 C 0 0 0 0 0 0 | |
| 72235 4.6348 0.3219 -1.8699 C 0 0 0 0 0 0 | |
| 72236 3.9056 3.7564 1.5409 C 0 0 0 0 0 0 | |
| 72237 3.0866 4.8964 0.9610 C 0 0 0 0 0 0 | |
| 72238 -0.3286 -4.9205 3.5301 H 0 0 0 0 0 0 | |
| 72239 -0.1027 -2.1838 3.2243 H 0 0 0 0 0 0 | |
| 72240 -1.3703 -1.3834 2.3041 H 0 0 0 0 0 0 | |
| 72241 -2.1882 -1.3084 0.1425 H 0 0 0 0 0 0 | |
| 72242 -3.5667 -1.4759 -0.9018 H 0 0 0 0 0 0 | |
| 72243 -5.6627 -6.7100 -0.3931 H 0 0 0 0 0 0 | |
| 72244 -6.0043 -5.2481 -1.2972 H 0 0 0 0 0 0 | |
| 72245 0.5270 -2.5891 0.5209 H 0 0 0 0 0 0 | |
| 72246 1.6835 2.2502 2.8048 H 0 0 0 0 0 0 | |
| 72247 2.2474 -1.3946 -0.5423 H 0 0 0 0 0 0 | |
| 72248 0.2557 0.2720 2.8979 H 0 0 0 0 0 0 | |
| 72249 5.8964 3.8057 -0.6333 H 0 0 0 0 0 0 | |
| 72250 6.9398 2.7211 -2.6031 H 0 0 0 0 0 0 | |
| 72251 6.1472 0.5164 -3.3938 H 0 0 0 0 0 0 | |
| 72252 4.2953 -0.6480 -2.2272 H 0 0 0 0 0 0 | |
| 72253 4.9720 4.0065 1.5453 H 0 0 0 0 0 0 | |
| 72254 3.6220 3.5650 2.5805 H 0 0 0 0 0 0 | |
| 72255 3.2332 5.8064 1.5512 H 0 0 0 0 0 0 | |
| 72256 2.0184 4.6554 0.9627 H 0 0 0 0 0 0 | |
| 72257 3.3785 5.1098 -0.0731 H 0 0 0 0 0 0 | |
| 72258 1 2 2 0 0 0 | |
| 72259 1 6 1 0 0 0 | |
| 72260 2 3 1 0 0 0 | |
| 72261 2 12 1 0 0 0 | |
| 72262 3 4 2 0 0 0 | |
| 72263 4 5 1 0 0 0 | |
| 72264 4 7 1 0 0 0 | |
| 72265 5 6 2 0 0 0 | |
| 72266 5 9 1 0 0 0 | |
| 72267 6 11 1 0 0 0 | |
| 72268 7 8 1 0 0 0 | |
| 72269 8 9 2 0 0 0 | |
| 72270 8 29 1 0 0 0 | |
| 72271 9 10 1 0 0 0 | |
| 72272 10 13 1 0 0 0 | |
| 72273 10 30 1 0 0 0 | |
| 72274 10 31 1 0 0 0 | |
| 72275 11 32 1 0 0 0 | |
| 72276 11 33 1 0 0 0 | |
| 72277 12 34 1 0 0 0 | |
| 72278 12 35 1 0 0 0 | |
| 72279 13 18 1 0 0 0 | |
| 72280 13 36 1 0 0 0 | |
| 72281 14 15 2 0 0 0 | |
| 72282 14 19 1 0 0 0 | |
| 72283 14 37 1 0 0 0 | |
| 72284 15 16 1 0 0 0 | |
| 72285 15 20 1 0 0 0 | |
| 72286 16 17 2 0 0 0 | |
| 72287 16 22 1 0 0 0 | |
| 72288 17 18 1 0 0 0 | |
| 72289 17 38 1 0 0 0 | |
| 72290 18 19 2 0 0 0 | |
| 72291 19 39 1 0 0 0 | |
| 72292 20 21 1 0 0 0 | |
| 72293 20 27 1 0 0 0 | |
| 72294 21 22 2 0 0 0 | |
| 72295 21 23 1 0 0 0 | |
| 72296 22 26 1 0 0 0 | |
| 72297 23 24 2 0 0 0 | |
| 72298 23 40 1 0 0 0 | |
| 72299 24 25 1 0 0 0 | |
| 72300 24 41 1 0 0 0 | |
| 72301 25 26 2 0 0 0 | |
| 72302 25 42 1 0 0 0 | |
| 72303 26 43 1 0 0 0 | |
| 72304 27 28 1 0 0 0 | |
| 72305 27 44 1 0 0 0 | |
| 72306 27 45 1 0 0 0 | |
| 72307 28 46 1 0 0 0 | |
| 72308 28 47 1 0 0 0 | |
| 72309 28 48 1 0 0 0 | |
| 72310 M END | |
| 72311 > <Name> | |
| 72312 41-4f | |
| 72313 | |
| 72314 > <Family> | |
| 72315 N.2 | |
| 72316 | |
| 72317 > <PC_uM> | |
| 72318 16.200000 | |
| 72319 | |
| 72320 > <TG_uM> | |
| 72321 4.500000 | |
| 72322 | |
| 72323 > <RL_uM> | |
| 72324 12.600000 | |
| 72325 | |
| 72326 > <set> | |
| 72327 1 | |
| 72328 | |
| 72329 $$$$ | |
| 72330 41-4g | |
| 72331 Cerius2 12180216033D 1 1.00000 | |
| 72332 Structure written by MMmdl. | |
| 72333 44 48 0 0 0 0 0 0 0 0999 V2000 | |
| 72334 -3.3338 -3.4999 -0.3385 N 0 0 0 0 0 0 | |
| 72335 -3.5996 -4.8160 -0.2957 C 0 0 0 0 0 0 | |
| 72336 -2.7545 -5.7989 -0.6067 N 0 0 0 0 0 0 | |
| 72337 -1.5606 -5.3383 -0.9945 C 0 0 0 0 0 0 | |
| 72338 -1.1590 -4.0172 -1.0887 C 0 0 0 0 0 0 | |
| 72339 -2.1135 -3.0663 -0.7242 C 0 0 0 0 0 0 | |
| 72340 -0.5409 -6.1629 -1.3644 O 0 0 0 0 0 0 | |
| 72341 0.5101 -5.3726 -1.7040 C 0 0 0 0 0 0 | |
| 72342 0.1904 -4.0363 -1.5625 C 0 0 0 0 0 0 | |
| 72343 1.0678 -2.8660 -1.8646 C 0 0 0 0 0 0 | |
| 72344 -1.8817 -1.7138 -0.7248 N 0 0 0 0 0 0 | |
| 72345 -4.8508 -5.1758 0.1067 N 0 0 0 0 0 0 | |
| 72346 1.3236 -1.9856 -0.7345 N 0 0 0 0 0 0 | |
| 72347 2.2524 -0.0808 0.3787 C 0 0 0 0 0 0 | |
| 72348 2.9659 1.1168 0.3483 C 0 0 0 0 0 0 | |
| 72349 3.4870 1.6215 -0.8306 C 0 0 0 0 0 0 | |
| 72350 3.2914 0.9072 -2.0292 C 0 0 0 0 0 0 | |
| 72351 2.5757 -0.2978 -1.9997 C 0 0 0 0 0 0 | |
| 72352 2.0552 -0.8161 -0.8004 C 0 0 0 0 0 0 | |
| 72353 3.2719 2.0352 1.5040 C 0 0 0 0 0 0 | |
| 72354 4.0518 3.1109 0.7842 C 0 0 0 0 0 0 | |
| 72355 4.1424 2.8210 -0.5710 C 0 0 0 0 0 0 | |
| 72356 4.6093 4.2671 1.3224 C 0 0 0 0 0 0 | |
| 72357 5.2862 5.1446 0.4723 C 0 0 0 0 0 0 | |
| 72358 5.3966 4.8675 -0.8966 C 0 0 0 0 0 0 | |
| 72359 4.8263 3.7093 -1.4300 C 0 0 0 0 0 0 | |
| 72360 4.0490 1.3488 2.4746 O 0 0 0 0 0 0 | |
| 72361 1.4026 -5.8935 -2.0284 H 0 0 0 0 0 0 | |
| 72362 0.5869 -2.2970 -2.6708 H 0 0 0 0 0 0 | |
| 72363 2.0258 -3.2306 -2.2563 H 0 0 0 0 0 0 | |
| 72364 -0.9490 -1.3423 -0.8772 H 0 0 0 0 0 0 | |
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| 72368 1.0864 -2.3535 0.1850 H 0 0 0 0 0 0 | |
| 72369 1.8546 -0.4381 1.3264 H 0 0 0 0 0 0 | |
| 72370 3.6851 1.2818 -2.9708 H 0 0 0 0 0 0 | |
| 72371 2.4380 -0.8240 -2.9420 H 0 0 0 0 0 0 | |
| 72372 2.3560 2.4373 1.9496 H 0 0 0 0 0 0 | |
| 72373 4.5204 4.4910 2.3828 H 0 0 0 0 0 0 | |
| 72374 5.7301 6.0539 0.8757 H 0 0 0 0 0 0 | |
| 72375 5.9272 5.5604 -1.5480 H 0 0 0 0 0 0 | |
| 72376 4.9102 3.5001 -2.4936 H 0 0 0 0 0 0 | |
| 72377 4.6910 2.0000 2.8198 H 0 0 0 0 0 0 | |
| 72378 1 2 2 0 0 0 | |
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| 72408 17 18 1 0 0 0 | |
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| 72424 26 43 1 0 0 0 | |
| 72425 27 44 1 0 0 0 | |
| 72426 M END | |
| 72427 > <Name> | |
| 72428 41-4g | |
| 72429 | |
| 72430 > <Family> | |
| 72431 N.2 | |
| 72432 | |
| 72433 > <PC_uM> | |
| 72434 >13 | |
| 72435 | |
| 72436 > <TG_uM> | |
| 72437 63.000000 | |
| 72438 | |
| 72439 > <RL_uM> | |
| 72440 >13 | |
| 72441 | |
| 72442 > <set> | |
| 72443 1 | |
| 72444 | |
| 72445 $$$$ | |
| 72446 41-4h | |
| 72447 Cerius2 12180216033D 1 1.00000 | |
| 72448 Structure written by MMmdl. | |
| 72449 42 46 0 0 0 0 0 0 0 0999 V2000 | |
| 72450 -3.3723 -3.5294 -0.4275 N 0 0 0 0 0 0 | |
| 72451 -3.6279 -4.8471 -0.3731 C 0 0 0 0 0 0 | |
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| 72454 -1.1633 -4.0394 -1.0770 C 0 0 0 0 0 0 | |
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| 72471 4.0922 2.8603 -0.5822 C 0 0 0 0 0 0 | |
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| 72488 4.3765 4.5420 2.3811 H 0 0 0 0 0 0 | |
| 72489 5.6807 6.0824 0.9077 H 0 0 0 0 0 0 | |
| 72490 5.9631 5.5619 -1.5025 H 0 0 0 0 0 0 | |
| 72491 4.9551 3.5075 -2.4758 H 0 0 0 0 0 0 | |
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| 72538 M END | |
| 72539 > <Name> | |
| 72540 41-4h | |
| 72541 | |
| 72542 > <Family> | |
| 72543 N.2 | |
| 72544 | |
| 72545 > <PC_uM> | |
| 72546 >63 | |
| 72547 | |
| 72548 > <TG_uM> | |
| 72549 >63 | |
| 72550 | |
| 72551 > <RL_uM> | |
| 72552 >63 | |
| 72553 | |
| 72554 > <set> | |
| 72555 2 | |
| 72556 | |
| 72557 $$$$ | |
| 72558 41-4i | |
| 72559 Cerius2 12180216033D 1 1.00000 | |
| 72560 Structure written by MMmdl. | |
| 72561 42 46 0 0 0 0 0 0 0 0999 V2000 | |
| 72562 -3.6176 -3.5052 0.8896 N 0 0 0 0 0 0 | |
| 72563 -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 | |
| 72564 -1.9764 -4.7649 2.0698 N 0 0 0 0 0 0 | |
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| 72566 -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 | |
| 72567 -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 | |
| 72568 0.2512 -4.0939 1.6570 O 0 0 0 0 0 0 | |
| 72569 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 | |
| 72570 -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 | |
| 72571 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 | |
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| 72574 1.5623 -0.7925 -0.8817 N 0 0 0 0 0 0 | |
| 72575 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 | |
| 72576 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 | |
| 72577 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 | |
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| 72580 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 | |
| 72581 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 | |
| 72582 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 | |
| 72583 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 | |
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| 72588 1.4212 4.8123 1.1872 O 0 0 0 0 0 0 | |
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| 72649 26 42 1 0 0 0 | |
| 72650 M END | |
| 72651 > <Name> | |
| 72652 41-4i | |
| 72653 | |
| 72654 > <Family> | |
| 72655 N.2 | |
| 72656 | |
| 72657 > <PC_uM> | |
| 72658 19.300000 | |
| 72659 | |
| 72660 > <TG_uM> | |
| 72661 >38 | |
| 72662 | |
| 72663 > <RL_uM> | |
| 72664 >38 | |
| 72665 | |
| 72666 > <set> | |
| 72667 0 | |
| 72668 | |
| 72669 $$$$ | |
| 72670 41-5a | |
| 72671 Cerius2 12180216033D 1 1.00000 | |
| 72672 Structure written by MMmdl. | |
| 72673 48 52 0 0 0 0 0 0 0 0999 V2000 | |
| 72674 -4.3186 -3.5307 -0.1935 N 0 0 0 0 0 0 | |
| 72675 -4.5869 -4.7772 -0.6113 C 0 0 0 0 0 0 | |
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| 72678 -2.2309 -3.6605 -1.2872 C 0 0 0 0 0 0 | |
| 72679 -3.1433 -2.9425 -0.5114 C 0 0 0 0 0 0 | |
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| 72681 -0.6572 -4.6470 -2.5353 C 0 0 0 0 0 0 | |
| 72682 -0.9343 -3.4707 -1.8631 C 0 0 0 0 0 0 | |
| 72683 -0.0454 -2.2681 -1.7940 C 0 0 0 0 0 0 | |
| 72684 -2.9341 -1.6702 -0.0485 N 0 0 0 0 0 0 | |
| 72685 -5.7904 -5.3019 -0.2470 N 0 0 0 0 0 0 | |
| 72686 0.7906 -2.1114 -0.5842 N 0 0 0 0 0 0 | |
| 72687 2.7757 -0.7234 -0.9634 C 0 0 0 0 0 0 | |
| 72688 3.3412 0.5527 -0.9213 C 0 0 0 0 0 0 | |
| 72689 2.6789 1.6893 -0.4740 C 0 0 0 0 0 0 | |
| 72690 1.3551 1.5562 -0.0248 C 0 0 0 0 0 0 | |
| 72691 0.7722 0.2774 -0.0384 C 0 0 0 0 0 0 | |
| 72692 1.4478 -0.8664 -0.5209 C 0 0 0 0 0 0 | |
| 72693 4.6066 0.8631 -1.3193 O 0 0 0 0 0 0 | |
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| 72701 -0.5175 0.0010 1.8388 C 0 0 0 0 0 0 | |
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| 72773 29 48 1 0 0 0 | |
| 72774 M END | |
| 72775 > <Name> | |
| 72776 41-5a | |
| 72777 | |
| 72778 > <Family> | |
| 72779 N.2 | |
| 72780 | |
| 72781 > <PC_uM> | |
| 72782 >54 | |
| 72783 | |
| 72784 > <TG_uM> | |
| 72785 392.000000 | |
| 72786 | |
| 72787 > <RL_uM> | |
| 72788 241.000000 | |
| 72789 | |
| 72790 > <set> | |
| 72791 1 | |
| 72792 | |
| 72793 $$$$ | |
| 72794 41-5b | |
| 72795 Cerius2 12180216033D 1 1.00000 | |
| 72796 Structure written by MMmdl. | |
| 72797 51 55 0 0 0 0 0 0 0 0999 V2000 | |
| 72798 -4.2130 -2.8528 0.1873 N 0 0 0 0 0 0 | |
| 72799 -4.7574 -4.0790 0.2474 C 0 0 0 0 0 0 | |
| 72800 -4.0955 -5.2243 0.4073 N 0 0 0 0 0 0 | |
| 72801 -2.7747 -5.0395 0.5008 C 0 0 0 0 0 0 | |
| 72802 -2.0866 -3.8391 0.4530 C 0 0 0 0 0 0 | |
| 72803 -2.8750 -2.6980 0.2954 C 0 0 0 0 0 0 | |
| 72804 -1.9008 -6.0721 0.6608 O 0 0 0 0 0 0 | |
| 72805 -0.6537 -5.5379 0.7059 C 0 0 0 0 0 0 | |
| 72806 -0.6984 -4.1621 0.5826 C 0 0 0 0 0 0 | |
| 72807 0.4750 -3.2287 0.5598 C 0 0 0 0 0 0 | |
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| 72904 M END | |
| 72905 > <Name> | |
| 72906 41-5b | |
| 72907 | |
| 72908 > <Family> | |
| 72909 N.2 | |
| 72910 | |
| 72911 > <PC_uM> | |
| 72912 18.700000 | |
| 72913 | |
| 72914 > <TG_uM> | |
| 72915 22.600000 | |
| 72916 | |
| 72917 > <RL_uM> | |
| 72918 24.700000 | |
| 72919 | |
| 72920 > <set> | |
| 72921 0 | |
| 72922 | |
| 72923 $$$$ | |
| 72924 41-7a | |
| 72925 Cerius2 12180216033D 1 1.00000 | |
| 72926 Structure written by MMmdl. | |
| 72927 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 72928 -3.8705 -2.5157 1.5825 N 0 0 0 0 0 0 | |
| 72929 -3.8531 -3.8314 1.3179 C 0 0 0 0 0 0 | |
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| 73013 M END | |
| 73014 > <Name> | |
| 73015 41-7a | |
| 73016 | |
| 73017 > <Family> | |
| 73018 N.2 | |
| 73019 | |
| 73020 > <PC_uM> | |
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| 73027 49.000000 | |
| 73028 | |
| 73029 > <set> | |
| 73030 1 | |
| 73031 | |
| 73032 $$$$ | |
| 73033 41-7b | |
| 73034 Cerius2 12180216033D 1 1.00000 | |
| 73035 Structure written by MMmdl. | |
| 73036 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 73037 -4.7132 -3.0438 1.2281 N 0 0 0 0 0 0 | |
| 73038 -4.6952 -4.3809 1.1157 C 0 0 0 0 0 0 | |
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| 73122 M END | |
| 73123 > <Name> | |
| 73124 41-7b | |
| 73125 | |
| 73126 > <Family> | |
| 73127 N.2 | |
| 73128 | |
| 73129 > <PC_uM> | |
| 73130 22.000000 | |
| 73131 | |
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| 73133 23.000000 | |
| 73134 | |
| 73135 > <RL_uM> | |
| 73136 31.000000 | |
| 73137 | |
| 73138 > <set> | |
| 73139 1 | |
| 73140 | |
| 73141 $$$$ | |
| 73142 41-7c | |
| 73143 Cerius2 12180216033D 1 1.00000 | |
| 73144 Structure written by MMmdl. | |
| 73145 41 44 0 0 0 0 0 0 0 0999 V2000 | |
| 73146 -3.4070 -4.3614 0.5339 N 0 0 0 0 0 0 | |
| 73147 -3.5101 -5.6951 0.4227 C 0 0 0 0 0 0 | |
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| 73164 1.6531 0.2015 1.5264 C 0 0 0 0 0 0 | |
| 73165 3.4448 3.1555 -0.0591 C 0 0 0 0 0 0 | |
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| 73231 M END | |
| 73232 > <Name> | |
| 73233 41-7c | |
| 73234 | |
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| 73236 N.2 | |
| 73237 | |
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| 73242 79.000000 | |
| 73243 | |
| 73244 > <RL_uM> | |
| 73245 351.000000 | |
| 73246 | |
| 73247 > <set> | |
| 73248 1 | |
| 73249 | |
| 73250 $$$$ | |
| 73251 41-7e | |
| 73252 Cerius2 12180216033D 1 1.00000 | |
| 73253 Structure written by MMmdl. | |
| 73254 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 73255 -4.5452 -2.2034 1.3384 N 0 0 0 0 0 0 | |
| 73256 -4.6239 -3.5363 1.4757 C 0 0 0 0 0 0 | |
| 73257 -3.5946 -4.3771 1.5544 N 0 0 0 0 0 0 | |
| 73258 -2.4168 -3.7492 1.4753 C 0 0 0 0 0 0 | |
| 73259 -2.1920 -2.3895 1.3306 C 0 0 0 0 0 0 | |
| 73260 -3.3399 -1.5945 1.2682 C 0 0 0 0 0 0 | |
| 73261 -1.2315 -4.4171 1.5289 O 0 0 0 0 0 0 | |
| 73262 -0.2456 -3.4928 1.4140 C 0 0 0 0 0 0 | |
| 73263 -0.7693 -2.2199 1.2863 C 0 0 0 0 0 0 | |
| 73264 0.0118 -0.9631 1.1190 C 0 0 0 0 0 0 | |
| 73265 -3.3330 -0.2287 1.1426 N 0 0 0 0 0 0 | |
| 73266 -5.8740 -4.0745 1.5406 N 0 0 0 0 0 0 | |
| 73267 0.1184 -0.0685 2.7114 S 0 0 0 0 0 0 | |
| 73268 0.8896 1.4413 2.1557 C 0 0 0 0 0 0 | |
| 73269 2.1391 1.4334 1.5278 C 0 0 0 0 0 0 | |
| 73270 2.7116 2.6339 1.0944 C 0 0 0 0 0 0 | |
| 73271 2.0674 3.8475 1.3328 C 0 0 0 0 0 0 | |
| 73272 0.8301 3.8605 1.9746 C 0 0 0 0 0 0 | |
| 73273 0.2430 2.6609 2.3841 C 0 0 0 0 0 0 | |
| 73274 4.2001 1.7880 -0.5174 C 0 0 0 0 0 0 | |
| 73275 3.3180 1.5814 -1.5817 C 0 0 0 0 0 0 | |
| 73276 3.6485 0.6729 -2.5885 C 0 0 0 0 0 0 | |
| 73277 4.8628 -0.0129 -2.5401 C 0 0 0 0 0 0 | |
| 73278 5.7526 0.2135 -1.4894 C 0 0 0 0 0 0 | |
| 73279 5.4250 1.1205 -0.4807 C 0 0 0 0 0 0 | |
| 73280 3.9479 2.6918 0.4899 O 0 0 0 0 0 0 | |
| 73281 0.7656 -3.8811 1.4356 H 0 0 0 0 0 0 | |
| 73282 -0.4584 -0.3233 0.3649 H 0 0 0 0 0 0 | |
| 73283 1.0231 -1.1961 0.7688 H 0 0 0 0 0 0 | |
| 73284 -2.4833 0.3173 1.1652 H 0 0 0 0 0 0 | |
| 73285 -4.2175 0.2650 1.1301 H 0 0 0 0 0 0 | |
| 73286 -5.9869 -5.0723 1.6424 H 0 0 0 0 0 0 | |
| 73287 -6.6802 -3.4698 1.4836 H 0 0 0 0 0 0 | |
| 73288 2.6747 0.4983 1.3848 H 0 0 0 0 0 0 | |
| 73289 2.5247 4.7831 1.0178 H 0 0 0 0 0 0 | |
| 73290 0.3217 4.8054 2.1584 H 0 0 0 0 0 0 | |
| 73291 -0.7242 2.6913 2.8837 H 0 0 0 0 0 0 | |
| 73292 2.3773 2.1239 -1.6398 H 0 0 0 0 0 0 | |
| 73293 2.9610 0.5038 -3.4154 H 0 0 0 0 0 0 | |
| 73294 5.1195 -0.7202 -3.3272 H 0 0 0 0 0 0 | |
| 73295 6.7036 -0.3153 -1.4577 H 0 0 0 0 0 0 | |
| 73296 6.1226 1.2989 0.3348 H 0 0 0 0 0 0 | |
| 73297 1 2 2 0 0 0 | |
| 73298 1 6 1 0 0 0 | |
| 73299 2 3 1 0 0 0 | |
| 73300 2 12 1 0 0 0 | |
| 73301 3 4 2 0 0 0 | |
| 73302 4 5 1 0 0 0 | |
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| 73304 5 6 2 0 0 0 | |
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| 73306 6 11 1 0 0 0 | |
| 73307 7 8 1 0 0 0 | |
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| 73309 8 27 1 0 0 0 | |
| 73310 9 10 1 0 0 0 | |
| 73311 10 13 1 0 0 0 | |
| 73312 10 28 1 0 0 0 | |
| 73313 10 29 1 0 0 0 | |
| 73314 11 30 1 0 0 0 | |
| 73315 11 31 1 0 0 0 | |
| 73316 12 32 1 0 0 0 | |
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| 73318 13 14 1 0 0 0 | |
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| 73320 14 19 1 0 0 0 | |
| 73321 15 16 1 0 0 0 | |
| 73322 15 34 1 0 0 0 | |
| 73323 16 17 2 0 0 0 | |
| 73324 16 26 1 0 0 0 | |
| 73325 17 18 1 0 0 0 | |
| 73326 17 35 1 0 0 0 | |
| 73327 18 19 2 0 0 0 | |
| 73328 18 36 1 0 0 0 | |
| 73329 19 37 1 0 0 0 | |
| 73330 20 21 2 0 0 0 | |
| 73331 20 25 1 0 0 0 | |
| 73332 20 26 1 0 0 0 | |
| 73333 21 22 1 0 0 0 | |
| 73334 21 38 1 0 0 0 | |
| 73335 22 23 2 0 0 0 | |
| 73336 22 39 1 0 0 0 | |
| 73337 23 24 1 0 0 0 | |
| 73338 23 40 1 0 0 0 | |
| 73339 24 25 2 0 0 0 | |
| 73340 24 41 1 0 0 0 | |
| 73341 25 42 1 0 0 0 | |
| 73342 M END | |
| 73343 > <Name> | |
| 73344 41-7e | |
| 73345 | |
| 73346 > <Family> | |
| 73347 N.2 | |
| 73348 | |
| 73349 > <PC_uM> | |
| 73350 33.000000 | |
| 73351 | |
| 73352 > <TG_uM> | |
| 73353 19.000000 | |
| 73354 | |
| 73355 > <RL_uM> | |
| 73356 39.000000 | |
| 73357 | |
| 73358 > <set> | |
| 73359 1 | |
| 73360 | |
| 73361 $$$$ | |
| 73362 41-7d | |
| 73363 Cerius2 12180216033D 1 1.00000 | |
| 73364 Structure written by MMmdl. | |
| 73365 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 73366 -4.2069 -2.0156 0.5767 N 0 0 0 0 0 0 | |
| 73367 -4.4321 -3.3063 0.2852 C 0 0 0 0 0 0 | |
| 73368 -3.5581 -4.1496 -0.2601 N 0 0 0 0 0 0 | |
| 73369 -2.3795 -3.5700 -0.5108 C 0 0 0 0 0 0 | |
| 73370 -2.0150 -2.2555 -0.2660 C 0 0 0 0 0 0 | |
| 73371 -3.0024 -1.4578 0.3189 C 0 0 0 0 0 0 | |
| 73372 -1.3404 -4.2478 -1.0720 O 0 0 0 0 0 0 | |
| 73373 -0.3113 -3.3730 -1.1938 C 0 0 0 0 0 0 | |
| 73374 -0.6619 -2.1231 -0.7186 C 0 0 0 0 0 0 | |
| 73375 0.2070 -0.9137 -0.7123 C 0 0 0 0 0 0 | |
| 73376 -2.8367 -0.1390 0.6577 N 0 0 0 0 0 0 | |
| 73377 -5.6702 -3.7948 0.5768 N 0 0 0 0 0 0 | |
| 73378 0.9424 -0.6761 0.9434 S 0 0 0 0 0 0 | |
| 73379 1.8370 0.8454 0.6503 C 0 0 0 0 0 0 | |
| 73380 2.9367 0.9511 -0.2180 C 0 0 0 0 0 0 | |
| 73381 3.5586 2.1853 -0.4374 C 0 0 0 0 0 0 | |
| 73382 3.1218 3.3163 0.2495 C 0 0 0 0 0 0 | |
| 73383 2.0574 3.2173 1.1432 C 0 0 0 0 0 0 | |
| 73384 1.4183 1.9898 1.3421 C 0 0 0 0 0 0 | |
| 73385 4.2226 -1.0270 -0.3049 C 0 0 0 0 0 0 | |
| 73386 4.9479 -0.7739 0.8628 C 0 0 0 0 0 0 | |
| 73387 5.7585 -1.7718 1.4110 C 0 0 0 0 0 0 | |
| 73388 5.8520 -3.0183 0.7929 C 0 0 0 0 0 0 | |
| 73389 5.1389 -3.2698 -0.3777 C 0 0 0 0 0 0 | |
| 73390 4.3294 -2.2746 -0.9273 C 0 0 0 0 0 0 | |
| 73391 3.4025 -0.1205 -0.9441 O 0 0 0 0 0 0 | |
| 73392 0.5948 -3.7731 -1.6330 H 0 0 0 0 0 0 | |
| 73393 -0.3725 -0.0270 -0.9891 H 0 0 0 0 0 0 | |
| 73394 1.0018 -1.0290 -1.4559 H 0 0 0 0 0 0 | |
| 73395 -1.9491 0.3372 0.5821 H 0 0 0 0 0 0 | |
| 73396 -3.6042 0.3508 1.1020 H 0 0 0 0 0 0 | |
| 73397 -5.8902 -4.7593 0.3763 H 0 0 0 0 0 0 | |
| 73398 -6.3605 -3.1862 0.9914 H 0 0 0 0 0 0 | |
| 73399 4.3898 2.2629 -1.1349 H 0 0 0 0 0 0 | |
| 73400 3.6119 4.2750 0.0888 H 0 0 0 0 0 0 | |
| 73401 1.7168 4.0994 1.6831 H 0 0 0 0 0 0 | |
| 73402 0.5814 1.9429 2.0376 H 0 0 0 0 0 0 | |
| 73403 4.9051 0.1901 1.3631 H 0 0 0 0 0 0 | |
| 73404 6.3208 -1.5740 2.3221 H 0 0 0 0 0 0 | |
| 73405 6.4846 -3.7932 1.2228 H 0 0 0 0 0 0 | |
| 73406 5.2139 -4.2407 -0.8640 H 0 0 0 0 0 0 | |
| 73407 3.7769 -2.4771 -1.8428 H 0 0 0 0 0 0 | |
| 73408 1 2 2 0 0 0 | |
| 73409 1 6 1 0 0 0 | |
| 73410 2 3 1 0 0 0 | |
| 73411 2 12 1 0 0 0 | |
| 73412 3 4 2 0 0 0 | |
| 73413 4 5 1 0 0 0 | |
| 73414 4 7 1 0 0 0 | |
| 73415 5 6 2 0 0 0 | |
| 73416 5 9 1 0 0 0 | |
| 73417 6 11 1 0 0 0 | |
| 73418 7 8 1 0 0 0 | |
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| 73420 8 27 1 0 0 0 | |
| 73421 9 10 1 0 0 0 | |
| 73422 10 13 1 0 0 0 | |
| 73423 10 28 1 0 0 0 | |
| 73424 10 29 1 0 0 0 | |
| 73425 11 30 1 0 0 0 | |
| 73426 11 31 1 0 0 0 | |
| 73427 12 32 1 0 0 0 | |
| 73428 12 33 1 0 0 0 | |
| 73429 13 14 1 0 0 0 | |
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| 73438 18 19 2 0 0 0 | |
| 73439 18 36 1 0 0 0 | |
| 73440 19 37 1 0 0 0 | |
| 73441 20 21 2 0 0 0 | |
| 73442 20 25 1 0 0 0 | |
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| 73444 21 22 1 0 0 0 | |
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| 73446 22 23 2 0 0 0 | |
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| 73448 23 24 1 0 0 0 | |
| 73449 23 40 1 0 0 0 | |
| 73450 24 25 2 0 0 0 | |
| 73451 24 41 1 0 0 0 | |
| 73452 25 42 1 0 0 0 | |
| 73453 M END | |
| 73454 > <Name> | |
| 73455 41-7d | |
| 73456 | |
| 73457 > <Family> | |
| 73458 N.2 | |
| 73459 | |
| 73460 > <PC_uM> | |
| 73461 14.000000 | |
| 73462 | |
| 73463 > <TG_uM> | |
| 73464 38.000000 | |
| 73465 | |
| 73466 > <RL_uM> | |
| 73467 18.000000 | |
| 73468 | |
| 73469 > <set> | |
| 73470 2 | |
| 73471 | |
| 73472 $$$$ | |
| 73473 41-7f | |
| 73474 Cerius2 12180216033D 1 1.00000 | |
| 73475 Structure written by MMmdl. | |
| 73476 42 45 0 0 0 0 0 0 0 0999 V2000 | |
| 73477 -4.3957 -3.7479 1.4634 N 0 0 0 0 0 0 | |
| 73478 -4.5212 -5.0847 1.4671 C 0 0 0 0 0 0 | |
| 73479 -3.5623 -5.9617 1.1786 N 0 0 0 0 0 0 | |
| 73480 -2.4057 -5.3674 0.8685 C 0 0 0 0 0 0 | |
| 73481 -2.1384 -4.0086 0.8235 C 0 0 0 0 0 0 | |
| 73482 -3.2121 -3.1736 1.1477 C 0 0 0 0 0 0 | |
| 73483 -1.2922 -6.0768 0.5375 O 0 0 0 0 0 0 | |
| 73484 -0.3098 -5.1794 0.2738 C 0 0 0 0 0 0 | |
| 73485 -0.7653 -3.8834 0.4295 C 0 0 0 0 0 0 | |
| 73486 0.0248 -2.6422 0.2011 C 0 0 0 0 0 0 | |
| 73487 -3.1548 -1.8033 1.1691 N 0 0 0 0 0 0 | |
| 73488 -5.7431 -5.5881 1.7990 N 0 0 0 0 0 0 | |
| 73489 0.7116 -2.0254 1.7805 S 0 0 0 0 0 0 | |
| 73490 1.2611 -0.3986 1.2892 C 0 0 0 0 0 0 | |
| 73491 1.9620 -0.1690 0.0999 C 0 0 0 0 0 0 | |
| 73492 2.3658 1.1243 -0.2476 C 0 0 0 0 0 0 | |
| 73493 2.1006 2.1926 0.6118 C 0 0 0 0 0 0 | |
| 73494 1.4012 1.9727 1.7981 C 0 0 0 0 0 0 | |
| 73495 0.9926 0.6808 2.1401 C 0 0 0 0 0 0 | |
| 73496 3.6718 3.7395 -0.2258 C 0 0 0 0 0 0 | |
| 73497 4.8502 3.1882 0.2842 C 0 0 0 0 0 0 | |
| 73498 6.0765 3.5048 -0.3028 C 0 0 0 0 0 0 | |
| 73499 6.1256 4.3877 -1.3827 C 0 0 0 0 0 0 | |
| 73500 4.9499 4.9559 -1.8752 C 0 0 0 0 0 0 | |
| 73501 3.7227 4.6389 -1.2917 C 0 0 0 0 0 0 | |
| 73502 2.4341 3.4964 0.3241 O 0 0 0 0 0 0 | |
| 73503 0.6448 -5.6038 -0.0130 H 0 0 0 0 0 0 | |
| 73504 -0.6054 -1.8727 -0.2563 H 0 0 0 0 0 0 | |
| 73505 0.8474 -2.8488 -0.4913 H 0 0 0 0 0 0 | |
| 73506 -2.3077 -1.2846 0.9872 H 0 0 0 0 0 0 | |
| 73507 -3.9839 -1.2819 1.4294 H 0 0 0 0 0 0 | |
| 73508 -5.8807 -6.5871 1.8380 H 0 0 0 0 0 0 | |
| 73509 -6.4919 -4.9555 2.0404 H 0 0 0 0 0 0 | |
| 73510 2.2106 -0.9848 -0.5755 H 0 0 0 0 0 0 | |
| 73511 2.8832 1.2803 -1.1917 H 0 0 0 0 0 0 | |
| 73512 1.1754 2.8049 2.4624 H 0 0 0 0 0 0 | |
| 73513 0.4534 0.5321 3.0744 H 0 0 0 0 0 0 | |
| 73514 4.8269 2.5142 1.1378 H 0 0 0 0 0 0 | |
| 73515 6.9950 3.0657 0.0834 H 0 0 0 0 0 0 | |
| 73516 7.0827 4.6376 -1.8368 H 0 0 0 0 0 0 | |
| 73517 4.9901 5.6490 -2.7136 H 0 0 0 0 0 0 | |
| 73518 2.8088 5.0912 -1.6729 H 0 0 0 0 0 0 | |
| 73519 1 2 2 0 0 0 | |
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| 73521 2 3 1 0 0 0 | |
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| 73523 3 4 2 0 0 0 | |
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| 73557 22 23 2 0 0 0 | |
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| 73559 23 24 1 0 0 0 | |
| 73560 23 40 1 0 0 0 | |
| 73561 24 25 2 0 0 0 | |
| 73562 24 41 1 0 0 0 | |
| 73563 25 42 1 0 0 0 | |
| 73564 M END | |
| 73565 > <Name> | |
| 73566 41-7f | |
| 73567 | |
| 73568 > <Family> | |
| 73569 N.2 | |
| 73570 | |
| 73571 > <PC_uM> | |
| 73572 25.000000 | |
| 73573 | |
| 73574 > <TG_uM> | |
| 73575 259.000000 | |
| 73576 | |
| 73577 > <RL_uM> | |
| 73578 65.000000 | |
| 73579 | |
| 73580 > <set> | |
| 73581 0 | |
| 73582 | |
| 73583 $$$$ | |
| 73584 42-8 | |
| 73585 Cerius2 12180216033D 1 1.00000 | |
| 73586 Structure written by MMmdl. | |
| 73587 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 73588 -3.5703 0.5560 -0.7903 N 0 0 0 0 0 0 | |
| 73589 -4.0386 -0.5198 -0.0645 C 0 0 0 0 0 0 | |
| 73590 -3.2698 -1.4867 0.3615 N 0 0 0 0 0 0 | |
| 73591 -1.9667 -1.3383 0.0267 C 0 0 0 0 0 0 | |
| 73592 -1.3854 -0.3151 -0.6892 C 0 0 0 0 0 0 | |
| 73593 -2.2487 0.7463 -1.1540 C 0 0 0 0 0 0 | |
| 73594 -0.9910 -2.2317 0.3697 N 0 0 0 0 0 0 | |
| 73595 0.2236 -1.7989 -0.1263 C 0 0 0 0 0 0 | |
| 73596 -0.0018 -0.5954 -0.7773 C 0 0 0 0 0 0 | |
| 73597 1.1868 0.3951 -1.5964 S 0 0 0 0 0 0 | |
| 73598 -1.8703 1.7210 -1.8017 O 0 0 0 0 0 0 | |
| 73599 -5.3622 -0.5311 0.1941 N 0 0 0 0 0 0 | |
| 73600 2.3318 0.7857 -0.2854 C 0 0 0 0 0 0 | |
| 73601 1.4617 -2.5946 0.0919 C 0 0 0 0 0 0 | |
| 73602 3.6852 0.4608 -0.4345 C 0 0 0 0 0 0 | |
| 73603 4.6014 0.7660 0.5767 C 0 0 0 0 0 0 | |
| 73604 4.1665 1.4047 1.7360 C 0 0 0 0 0 0 | |
| 73605 2.8239 1.7431 1.8911 C 0 0 0 0 0 0 | |
| 73606 1.9084 1.4367 0.8797 C 0 0 0 0 0 0 | |
| 73607 5.2939 1.7813 2.9805 Cl 0 0 0 0 0 0 | |
| 73608 -4.2239 1.2659 -1.0858 H 0 0 0 0 0 0 | |
| 73609 -1.1467 -3.0818 0.8990 H 0 0 0 0 0 0 | |
| 73610 -5.7742 -1.2922 0.7231 H 0 0 0 0 0 0 | |
| 73611 -5.9973 0.1953 -0.1152 H 0 0 0 0 0 0 | |
| 73612 2.0337 -2.1841 0.9299 H 0 0 0 0 0 0 | |
| 73613 2.0952 -2.5858 -0.8005 H 0 0 0 0 0 0 | |
| 73614 1.2275 -3.6396 0.3199 H 0 0 0 0 0 0 | |
| 73615 4.0402 -0.0373 -1.3351 H 0 0 0 0 0 0 | |
| 73616 5.6487 0.5024 0.4487 H 0 0 0 0 0 0 | |
| 73617 2.4793 2.2459 2.7916 H 0 0 0 0 0 0 | |
| 73618 0.8642 1.7128 1.0139 H 0 0 0 0 0 0 | |
| 73619 1 2 1 0 0 0 | |
| 73620 1 6 1 0 0 0 | |
| 73621 1 21 1 0 0 0 | |
| 73622 2 3 2 0 0 0 | |
| 73623 2 12 1 0 0 0 | |
| 73624 3 4 1 0 0 0 | |
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| 73627 5 6 1 0 0 0 | |
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| 73636 12 23 1 0 0 0 | |
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| 73638 13 15 2 0 0 0 | |
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| 73640 14 25 1 0 0 0 | |
| 73641 14 26 1 0 0 0 | |
| 73642 14 27 1 0 0 0 | |
| 73643 15 16 1 0 0 0 | |
| 73644 15 28 1 0 0 0 | |
| 73645 16 17 2 0 0 0 | |
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| 73648 17 20 1 0 0 0 | |
| 73649 18 19 2 0 0 0 | |
| 73650 18 30 1 0 0 0 | |
| 73651 19 31 1 0 0 0 | |
| 73652 M END | |
| 73653 > <Name> | |
| 73654 42-8 | |
| 73655 | |
| 73656 > <Family> | |
| 73657 N.3 | |
| 73658 | |
| 73659 > <PC_uM> | |
| 73660 40.000000 | |
| 73661 | |
| 73662 > <TG_uM> | |
| 73663 3.100000 | |
| 73664 | |
| 73665 > <RL_uM> | |
| 73666 24.600000 | |
| 73667 | |
| 73668 > <set> | |
| 73669 1 | |
| 73670 | |
| 73671 $$$$ | |
| 73672 42-9 | |
| 73673 Cerius2 12180216033D 1 1.00000 | |
| 73674 Structure written by MMmdl. | |
| 73675 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 73676 -3.5647 0.5571 -0.8172 N 0 0 0 0 0 0 | |
| 73677 -4.0349 -0.4873 -0.0481 C 0 0 0 0 0 0 | |
| 73678 -3.2682 -1.4383 0.4155 N 0 0 0 0 0 0 | |
| 73679 -1.9652 -1.3080 0.0726 C 0 0 0 0 0 0 | |
| 73680 -1.3820 -0.3163 -0.6848 C 0 0 0 0 0 0 | |
| 73681 -2.2429 0.7288 -1.1896 C 0 0 0 0 0 0 | |
| 73682 -0.9918 -2.1904 0.4490 N 0 0 0 0 0 0 | |
| 73683 0.2230 -1.7829 -0.0678 C 0 0 0 0 0 0 | |
| 73684 0.0004 -0.6052 -0.7654 C 0 0 0 0 0 0 | |
| 73685 1.1895 0.3487 -1.6266 S 0 0 0 0 0 0 | |
| 73686 -1.8621 1.6764 -1.8747 O 0 0 0 0 0 0 | |
| 73687 -5.3583 -0.4846 0.2124 N 0 0 0 0 0 0 | |
| 73688 2.3606 0.7581 -0.3440 C 0 0 0 0 0 0 | |
| 73689 1.4575 -2.5765 0.1769 C 0 0 0 0 0 0 | |
| 73690 3.7091 0.4307 -0.5176 C 0 0 0 0 0 0 | |
| 73691 4.6462 0.7460 0.4704 C 0 0 0 0 0 0 | |
| 73692 4.2427 1.3985 1.6373 C 0 0 0 0 0 0 | |
| 73693 2.8967 1.7389 1.8114 C 0 0 0 0 0 0 | |
| 73694 1.9606 1.4229 0.8208 C 0 0 0 0 0 0 | |
| 73695 5.4499 1.7593 2.8209 Cl 0 0 0 0 0 0 | |
| 73696 2.3267 2.5529 3.2274 Cl 0 0 0 0 0 0 | |
| 73697 -4.2165 1.2565 -1.1401 H 0 0 0 0 0 0 | |
| 73698 -1.1494 -3.0181 1.0121 H 0 0 0 0 0 0 | |
| 73699 -5.7713 -1.2230 0.7721 H 0 0 0 0 0 0 | |
| 73700 -5.9918 0.2307 -0.1247 H 0 0 0 0 0 0 | |
| 73701 2.0327 -2.1393 0.9989 H 0 0 0 0 0 0 | |
| 73702 2.0895 -2.6026 -0.7163 H 0 0 0 0 0 0 | |
| 73703 1.2185 -3.6115 0.4425 H 0 0 0 0 0 0 | |
| 73704 4.0452 -0.0780 -1.4199 H 0 0 0 0 0 0 | |
| 73705 5.6896 0.4778 0.3189 H 0 0 0 0 0 0 | |
| 73706 0.9174 1.6971 0.9616 H 0 0 0 0 0 0 | |
| 73707 1 2 1 0 0 0 | |
| 73708 1 6 1 0 0 0 | |
| 73709 1 22 1 0 0 0 | |
| 73710 2 3 2 0 0 0 | |
| 73711 2 12 1 0 0 0 | |
| 73712 3 4 1 0 0 0 | |
| 73713 4 5 2 0 0 0 | |
| 73714 4 7 1 0 0 0 | |
| 73715 5 6 1 0 0 0 | |
| 73716 5 9 1 0 0 0 | |
| 73717 6 11 2 0 0 0 | |
| 73718 7 8 1 0 0 0 | |
| 73719 7 23 1 0 0 0 | |
| 73720 8 9 2 0 0 0 | |
| 73721 8 14 1 0 0 0 | |
| 73722 9 10 1 0 0 0 | |
| 73723 10 13 1 0 0 0 | |
| 73724 12 24 1 0 0 0 | |
| 73725 12 25 1 0 0 0 | |
| 73726 13 15 2 0 0 0 | |
| 73727 13 19 1 0 0 0 | |
| 73728 14 26 1 0 0 0 | |
| 73729 14 27 1 0 0 0 | |
| 73730 14 28 1 0 0 0 | |
| 73731 15 16 1 0 0 0 | |
| 73732 15 29 1 0 0 0 | |
| 73733 16 17 2 0 0 0 | |
| 73734 16 30 1 0 0 0 | |
| 73735 17 18 1 0 0 0 | |
| 73736 17 20 1 0 0 0 | |
| 73737 18 19 2 0 0 0 | |
| 73738 18 21 1 0 0 0 | |
| 73739 19 31 1 0 0 0 | |
| 73740 M END | |
| 73741 > <Name> | |
| 73742 42-9 | |
| 73743 | |
| 73744 > <Family> | |
| 73745 N.3 | |
| 73746 | |
| 73747 > <PC_uM> | |
| 73748 >20 | |
| 73749 | |
| 73750 > <TG_uM> | |
| 73751 11.700000 | |
| 73752 | |
| 73753 > <RL_uM> | |
| 73754 >20 | |
| 73755 | |
| 73756 > <set> | |
| 73757 0 | |
| 73758 | |
| 73759 $$$$ | |
| 73760 42-10 | |
| 73761 Cerius2 12180216033D 1 1.00000 | |
| 73762 Structure written by MMmdl. | |
| 73763 33 35 0 0 0 0 0 0 0 0999 V2000 | |
| 73764 -4.0166 0.1716 -0.0226 N 0 0 0 0 0 0 | |
| 73765 -4.2126 -1.1822 -0.2014 C 0 0 0 0 0 0 | |
| 73766 -3.2628 -2.0024 -0.5655 N 0 0 0 0 0 0 | |
| 73767 -2.0636 -1.4033 -0.7531 C 0 0 0 0 0 0 | |
| 73768 -1.7484 -0.0704 -0.6063 C 0 0 0 0 0 0 | |
| 73769 -2.8093 0.8238 -0.2024 C 0 0 0 0 0 0 | |
| 73770 -0.9355 -2.0721 -1.1375 N 0 0 0 0 0 0 | |
| 73771 0.1122 -1.1786 -1.2524 C 0 0 0 0 0 0 | |
| 73772 -0.3736 0.0736 -0.9074 C 0 0 0 0 0 0 | |
| 73773 0.5185 1.5798 -0.8818 S 0 0 0 0 0 0 | |
| 73774 -2.6750 2.0342 -0.0310 O 0 0 0 0 0 0 | |
| 73775 -5.4629 -1.6360 0.0221 N 0 0 0 0 0 0 | |
| 73776 1.8437 1.2322 0.2610 C 0 0 0 0 0 0 | |
| 73777 1.4612 -1.6400 -1.6777 C 0 0 0 0 0 0 | |
| 73778 1.5842 0.8017 1.5686 C 0 0 0 0 0 0 | |
| 73779 2.6368 0.5444 2.4545 C 0 0 0 0 0 0 | |
| 73780 3.9590 0.7270 2.0306 C 0 0 0 0 0 0 | |
| 73781 4.2291 1.1676 0.7292 C 0 0 0 0 0 0 | |
| 73782 3.1695 1.4221 -0.1489 C 0 0 0 0 0 0 | |
| 73783 5.0672 0.4588 2.9564 N 0 3 0 0 0 0 | |
| 73784 6.2326 0.6203 2.5466 O 0 0 0 0 0 0 | |
| 73785 4.7945 0.0812 4.1119 O 0 5 0 0 0 0 | |
| 73786 -4.7981 0.7439 0.2602 H 0 0 0 0 0 0 | |
| 73787 -0.8884 -3.0681 -1.3189 H 0 0 0 0 0 0 | |
| 73788 -5.6782 -2.6208 -0.0909 H 0 0 0 0 0 0 | |
| 73789 -6.2309 -1.0386 0.3049 H 0 0 0 0 0 0 | |
| 73790 1.9301 -0.9134 -2.3483 H 0 0 0 0 0 0 | |
| 73791 1.4046 -2.5939 -2.2124 H 0 0 0 0 0 0 | |
| 73792 2.1076 -1.7777 -0.8054 H 0 0 0 0 0 0 | |
| 73793 0.5613 0.6618 1.9139 H 0 0 0 0 0 0 | |
| 73794 2.4056 0.2072 3.4624 H 0 0 0 0 0 0 | |
| 73795 5.2485 1.3194 0.3817 H 0 0 0 0 0 0 | |
| 73796 3.3929 1.7657 -1.1578 H 0 0 0 0 0 0 | |
| 73797 1 2 1 0 0 0 | |
| 73798 1 6 1 0 0 0 | |
| 73799 1 23 1 0 0 0 | |
| 73800 2 3 2 0 0 0 | |
| 73801 2 12 1 0 0 0 | |
| 73802 3 4 1 0 0 0 | |
| 73803 4 5 2 0 0 0 | |
| 73804 4 7 1 0 0 0 | |
| 73805 5 6 1 0 0 0 | |
| 73806 5 9 1 0 0 0 | |
| 73807 6 11 2 0 0 0 | |
| 73808 7 8 1 0 0 0 | |
| 73809 7 24 1 0 0 0 | |
| 73810 8 9 2 0 0 0 | |
| 73811 8 14 1 0 0 0 | |
| 73812 9 10 1 0 0 0 | |
| 73813 10 13 1 0 0 0 | |
| 73814 12 25 1 0 0 0 | |
| 73815 12 26 1 0 0 0 | |
| 73816 13 15 2 0 0 0 | |
| 73817 13 19 1 0 0 0 | |
| 73818 14 27 1 0 0 0 | |
| 73819 14 28 1 0 0 0 | |
| 73820 14 29 1 0 0 0 | |
| 73821 15 16 1 0 0 0 | |
| 73822 15 30 1 0 0 0 | |
| 73823 16 17 2 0 0 0 | |
| 73824 16 31 1 0 0 0 | |
| 73825 17 18 1 0 0 0 | |
| 73826 17 20 1 0 0 0 | |
| 73827 18 19 2 0 0 0 | |
| 73828 18 32 1 0 0 0 | |
| 73829 19 33 1 0 0 0 | |
| 73830 20 21 2 0 0 0 | |
| 73831 20 22 1 0 0 0 | |
| 73832 M CHG 2 20 1 22 -1 | |
| 73833 M END | |
| 73834 > <Name> | |
| 73835 42-10 | |
| 73836 | |
| 73837 > <Family> | |
| 73838 N.3 | |
| 73839 | |
| 73840 > <PC_uM> | |
| 73841 >15 | |
| 73842 | |
| 73843 > <TG_uM> | |
| 73844 244.000000 | |
| 73845 | |
| 73846 > <RL_uM> | |
| 73847 7470.000000 | |
| 73848 | |
| 73849 > <set> | |
| 73850 2 | |
| 73851 | |
| 73852 $$$$ | |
| 73853 42-11 | |
| 73854 Cerius2 12180216033D 1 1.00000 | |
| 73855 Structure written by MMmdl. | |
| 73856 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 73857 -4.0966 -0.7969 -2.3549 N 0 0 0 0 0 0 | |
| 73858 -4.3502 -2.0567 -1.8533 C 0 0 0 0 0 0 | |
| 73859 -3.6825 -2.5807 -0.8597 N 0 0 0 0 0 0 | |
| 73860 -2.7147 -1.7745 -0.3641 C 0 0 0 0 0 0 | |
| 73861 -2.3701 -0.5072 -0.7795 C 0 0 0 0 0 0 | |
| 73862 -3.1183 0.0588 -1.8791 C 0 0 0 0 0 0 | |
| 73863 -1.9010 -2.1215 0.6775 N 0 0 0 0 0 0 | |
| 73864 -1.0330 -1.0814 0.9501 C 0 0 0 0 0 0 | |
| 73865 -1.2999 -0.0713 0.0375 C 0 0 0 0 0 0 | |
| 73866 -0.5072 1.4861 -0.0785 S 0 0 0 0 0 0 | |
| 73867 -2.9231 1.1758 -2.3549 O 0 0 0 0 0 0 | |
| 73868 -5.3454 -2.7440 -2.4502 N 0 0 0 0 0 0 | |
| 73869 1.2142 1.0485 -0.2606 C 0 0 0 0 0 0 | |
| 73870 -0.0464 -1.1885 2.0587 C 0 0 0 0 0 0 | |
| 73871 1.6390 0.1739 -1.2627 C 0 0 0 0 0 0 | |
| 73872 2.9912 -0.1558 -1.3903 C 0 0 0 0 0 0 | |
| 73873 3.9366 0.3954 -0.5212 C 0 0 0 0 0 0 | |
| 73874 3.5189 1.2982 0.4780 C 0 0 0 0 0 0 | |
| 73875 2.1606 1.6176 0.6005 C 0 0 0 0 0 0 | |
| 73876 5.2832 0.1286 -0.5682 O 0 0 0 0 0 0 | |
| 73877 5.7240 -0.8365 -1.5213 C 0 0 0 0 0 0 | |
| 73878 4.5119 1.8055 1.2817 O 0 0 0 0 0 0 | |
| 73879 4.1364 2.7842 2.2487 C 0 0 0 0 0 0 | |
| 73880 -4.6539 -0.4580 -3.1246 H 0 0 0 0 0 0 | |
| 73881 -1.9454 -3.0029 1.1756 H 0 0 0 0 0 0 | |
| 73882 -5.5859 -3.6770 -2.1328 H 0 0 0 0 0 0 | |
| 73883 -5.8902 -2.3792 -3.2227 H 0 0 0 0 0 0 | |
| 73884 0.0546 -0.2352 2.5866 H 0 0 0 0 0 0 | |
| 73885 0.9344 -1.4771 1.6682 H 0 0 0 0 0 0 | |
| 73886 -0.3539 -1.9407 2.7927 H 0 0 0 0 0 0 | |
| 73887 0.9246 -0.2647 -1.9572 H 0 0 0 0 0 0 | |
| 73888 3.2675 -0.8446 -2.1842 H 0 0 0 0 0 0 | |
| 73889 1.8133 2.3050 1.3668 H 0 0 0 0 0 0 | |
| 73890 6.8045 -0.9571 -1.3973 H 0 0 0 0 0 0 | |
| 73891 5.5423 -0.4890 -2.5435 H 0 0 0 0 0 0 | |
| 73892 5.2569 -1.8107 -1.3418 H 0 0 0 0 0 0 | |
| 73893 5.0456 3.1051 2.7664 H 0 0 0 0 0 0 | |
| 73894 3.4602 2.3581 2.9967 H 0 0 0 0 0 0 | |
| 73895 3.6975 3.6652 1.7689 H 0 0 0 0 0 0 | |
| 73896 1 2 1 0 0 0 | |
| 73897 1 6 1 0 0 0 | |
| 73898 1 24 1 0 0 0 | |
| 73899 2 3 2 0 0 0 | |
| 73900 2 12 1 0 0 0 | |
| 73901 3 4 1 0 0 0 | |
| 73902 4 5 2 0 0 0 | |
| 73903 4 7 1 0 0 0 | |
| 73904 5 6 1 0 0 0 | |
| 73905 5 9 1 0 0 0 | |
| 73906 6 11 2 0 0 0 | |
| 73907 7 8 1 0 0 0 | |
| 73908 7 25 1 0 0 0 | |
| 73909 8 9 2 0 0 0 | |
| 73910 8 14 1 0 0 0 | |
| 73911 9 10 1 0 0 0 | |
| 73912 10 13 1 0 0 0 | |
| 73913 12 26 1 0 0 0 | |
| 73914 12 27 1 0 0 0 | |
| 73915 13 15 2 0 0 0 | |
| 73916 13 19 1 0 0 0 | |
| 73917 14 28 1 0 0 0 | |
| 73918 14 29 1 0 0 0 | |
| 73919 14 30 1 0 0 0 | |
| 73920 15 16 1 0 0 0 | |
| 73921 15 31 1 0 0 0 | |
| 73922 16 17 2 0 0 0 | |
| 73923 16 32 1 0 0 0 | |
| 73924 17 18 1 0 0 0 | |
| 73925 17 20 1 0 0 0 | |
| 73926 18 19 2 0 0 0 | |
| 73927 18 22 1 0 0 0 | |
| 73928 19 33 1 0 0 0 | |
| 73929 20 21 1 0 0 0 | |
| 73930 21 34 1 0 0 0 | |
| 73931 21 35 1 0 0 0 | |
| 73932 21 36 1 0 0 0 | |
| 73933 22 23 1 0 0 0 | |
| 73934 23 37 1 0 0 0 | |
| 73935 23 38 1 0 0 0 | |
| 73936 23 39 1 0 0 0 | |
| 73937 M END | |
| 73938 > <Name> | |
| 73939 42-11 | |
| 73940 | |
| 73941 > <Family> | |
| 73942 N.3 | |
| 73943 | |
| 73944 > <PC_uM> | |
| 73945 >21 | |
| 73946 | |
| 73947 > <TG_uM> | |
| 73948 20.000000 | |
| 73949 | |
| 73950 > <RL_uM> | |
| 73951 >21 | |
| 73952 | |
| 73953 > <set> | |
| 73954 1 | |
| 73955 | |
| 73956 $$$$ | |
| 73957 43-7 | |
| 73958 Cerius2 12180216033D 1 1.00000 | |
| 73959 Structure written by MMmdl. | |
| 73960 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 73961 -3.9822 -1.9475 -1.9054 N 0 0 0 0 0 0 | |
| 73962 -3.9055 -3.3229 -1.8308 C 0 0 0 0 0 0 | |
| 73963 -2.9674 -3.9549 -1.1757 N 0 0 0 0 0 0 | |
| 73964 -2.0735 -3.1374 -0.5729 C 0 0 0 0 0 0 | |
| 73965 -2.0456 -1.7613 -0.5759 C 0 0 0 0 0 0 | |
| 73966 -3.0908 -1.0762 -1.3058 C 0 0 0 0 0 0 | |
| 73967 -1.0168 -3.5843 0.1670 N 0 0 0 0 0 0 | |
| 73968 -0.3083 -2.5037 0.6511 C 0 0 0 0 0 0 | |
| 73969 -0.9225 -1.3371 0.1941 C 0 0 0 0 0 0 | |
| 73970 -3.1887 0.1467 -1.3849 O 0 0 0 0 0 0 | |
| 73971 -4.8682 -4.0101 -2.4795 N 0 0 0 0 0 0 | |
| 73972 1.5729 1.5547 0.2467 C 0 0 0 0 0 0 | |
| 73973 0.9007 -2.6932 1.4989 C 0 0 0 0 0 0 | |
| 73974 1.0700 2.7180 0.8712 C 0 0 0 0 0 0 | |
| 73975 1.9083 3.8300 1.0540 C 0 0 0 0 0 0 | |
| 73976 3.2383 3.8139 0.6208 C 0 0 0 0 0 0 | |
| 73977 3.7490 2.6833 -0.0026 C 0 0 0 0 0 0 | |
| 73978 2.9164 1.5737 -0.1818 C 0 0 0 0 0 0 | |
| 73979 -0.4829 0.0794 0.4716 C 0 0 0 0 0 0 | |
| 73980 0.8664 0.3849 0.0196 N 0 0 0 0 0 0 | |
| 73981 -0.2388 2.6983 1.2845 O 0 0 0 0 0 0 | |
| 73982 -0.8247 3.9300 1.6994 C 0 0 0 0 0 0 | |
| 73983 5.0231 2.5320 -0.4754 O 0 0 0 0 0 0 | |
| 73984 5.9158 3.6279 -0.2786 C 0 0 0 0 0 0 | |
| 73985 -4.7385 -1.5291 -2.4272 H 0 0 0 0 0 0 | |
| 73986 -0.7976 -4.5596 0.3330 H 0 0 0 0 0 0 | |
| 73987 -4.8724 -5.0241 -2.4586 H 0 0 0 0 0 0 | |
| 73988 -5.6189 -3.5679 -2.9973 H 0 0 0 0 0 0 | |
| 73989 0.9249 -1.9568 2.3086 H 0 0 0 0 0 0 | |
| 73990 1.8063 -2.5730 0.8963 H 0 0 0 0 0 0 | |
| 73991 0.9191 -3.6894 1.9520 H 0 0 0 0 0 0 | |
| 73992 1.5590 4.7368 1.5415 H 0 0 0 0 0 0 | |
| 73993 3.8404 4.7025 0.7898 H 0 0 0 0 0 0 | |
| 73994 3.3309 0.6910 -0.6689 H 0 0 0 0 0 0 | |
| 73995 -0.5490 0.2235 1.5572 H 0 0 0 0 0 0 | |
| 73996 -1.1842 0.7735 -0.0013 H 0 0 0 0 0 0 | |
| 73997 1.3347 -0.3716 -0.4749 H 0 0 0 0 0 0 | |
| 73998 -1.8888 3.7460 1.8743 H 0 0 0 0 0 0 | |
| 73999 -0.7422 4.6920 0.9172 H 0 0 0 0 0 0 | |
| 74000 -0.3867 4.2729 2.6420 H 0 0 0 0 0 0 | |
| 74001 6.8816 3.3489 -0.7096 H 0 0 0 0 0 0 | |
| 74002 6.0675 3.8244 0.7879 H 0 0 0 0 0 0 | |
| 74003 5.5623 4.5223 -0.8015 H 0 0 0 0 0 0 | |
| 74004 1 2 1 0 0 0 | |
| 74005 1 6 1 0 0 0 | |
| 74006 1 25 1 0 0 0 | |
| 74007 2 3 2 0 0 0 | |
| 74008 2 11 1 0 0 0 | |
| 74009 3 4 1 0 0 0 | |
| 74010 4 5 2 0 0 0 | |
| 74011 4 7 1 0 0 0 | |
| 74012 5 6 1 0 0 0 | |
| 74013 5 9 1 0 0 0 | |
| 74014 6 10 2 0 0 0 | |
| 74015 7 8 1 0 0 0 | |
| 74016 7 26 1 0 0 0 | |
| 74017 8 9 2 0 0 0 | |
| 74018 8 13 1 0 0 0 | |
| 74019 9 19 1 0 0 0 | |
| 74020 11 27 1 0 0 0 | |
| 74021 11 28 1 0 0 0 | |
| 74022 12 14 2 0 0 0 | |
| 74023 12 18 1 0 0 0 | |
| 74024 12 20 1 0 0 0 | |
| 74025 13 29 1 0 0 0 | |
| 74026 13 30 1 0 0 0 | |
| 74027 13 31 1 0 0 0 | |
| 74028 14 15 1 0 0 0 | |
| 74029 14 21 1 0 0 0 | |
| 74030 15 16 2 0 0 0 | |
| 74031 15 32 1 0 0 0 | |
| 74032 16 17 1 0 0 0 | |
| 74033 16 33 1 0 0 0 | |
| 74034 17 18 2 0 0 0 | |
| 74035 17 23 1 0 0 0 | |
| 74036 18 34 1 0 0 0 | |
| 74037 19 20 1 0 0 0 | |
| 74038 19 35 1 0 0 0 | |
| 74039 19 36 1 0 0 0 | |
| 74040 20 37 1 0 0 0 | |
| 74041 21 22 1 0 0 0 | |
| 74042 22 38 1 0 0 0 | |
| 74043 22 39 1 0 0 0 | |
| 74044 22 40 1 0 0 0 | |
| 74045 23 24 1 0 0 0 | |
| 74046 24 41 1 0 0 0 | |
| 74047 24 42 1 0 0 0 | |
| 74048 24 43 1 0 0 0 | |
| 74049 M END | |
| 74050 > <Name> | |
| 74051 43-7 | |
| 74052 | |
| 74053 > <Family> | |
| 74054 N.3 | |
| 74055 | |
| 74056 > <PC_uM> | |
| 74057 47.000000 | |
| 74058 | |
| 74059 > <TG_uM> | |
| 74060 2.200000 | |
| 74061 | |
| 74062 > <RL_uM> | |
| 74063 47.000000 | |
| 74064 | |
| 74065 > <set> | |
| 74066 1 | |
| 74067 | |
| 74068 $$$$ | |
| 74069 43-8 | |
| 74070 Cerius2 12180216033D 1 1.00000 | |
| 74071 Structure written by MMmdl. | |
| 74072 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 74073 -4.2921 -2.3971 -0.6289 N 0 0 0 0 0 0 | |
| 74074 -4.2862 -3.7748 -0.5438 C 0 0 0 0 0 0 | |
| 74075 -3.2029 -4.4966 -0.6605 N 0 0 0 0 0 0 | |
| 74076 -2.0806 -3.7704 -0.8738 C 0 0 0 0 0 0 | |
| 74077 -1.9621 -2.4033 -0.9746 C 0 0 0 0 0 0 | |
| 74078 -3.1703 -1.6185 -0.8456 C 0 0 0 0 0 0 | |
| 74079 -0.8406 -4.3197 -1.0308 N 0 0 0 0 0 0 | |
| 74080 0.0809 -3.3137 -1.2351 C 0 0 0 0 0 0 | |
| 74081 -0.5889 -2.0912 -1.2008 C 0 0 0 0 0 0 | |
| 74082 -3.2082 -0.3923 -0.9247 O 0 0 0 0 0 0 | |
| 74083 -5.4816 -4.3620 -0.3271 N 0 0 0 0 0 0 | |
| 74084 1.7171 0.8157 -0.3421 C 0 0 0 0 0 0 | |
| 74085 1.5234 -3.6213 -1.4347 C 0 0 0 0 0 0 | |
| 74086 1.5639 1.8266 -1.2986 C 0 0 0 0 0 0 | |
| 74087 2.3167 3.0063 -1.2478 C 0 0 0 0 0 0 | |
| 74088 3.2497 3.1789 -0.2280 C 0 0 0 0 0 0 | |
| 74089 3.4268 2.1868 0.7387 C 0 0 0 0 0 0 | |
| 74090 2.6610 1.0184 0.6775 C 0 0 0 0 0 0 | |
| 74091 0.0200 -0.7254 -1.3780 C 0 0 0 0 0 0 | |
| 74092 0.9868 -0.3552 -0.3529 N 0 0 0 0 0 0 | |
| 74093 4.3746 2.4792 1.6827 O 0 0 0 0 0 0 | |
| 74094 4.5820 1.5169 2.7152 C 0 0 0 0 0 0 | |
| 74095 2.0468 3.9020 -2.2471 O 0 0 0 0 0 0 | |
| 74096 2.7393 5.1493 -2.1945 C 0 0 0 0 0 0 | |
| 74097 -5.1685 -1.9058 -0.5322 H 0 0 0 0 0 0 | |
| 74098 -0.6403 -5.3123 -1.0027 H 0 0 0 0 0 0 | |
| 74099 -5.5494 -5.3710 -0.2473 H 0 0 0 0 0 0 | |
| 74100 -6.3473 -3.8460 -0.2251 H 0 0 0 0 0 0 | |
| 74101 2.0772 -3.4436 -0.5076 H 0 0 0 0 0 0 | |
| 74102 1.9501 -2.9875 -2.2188 H 0 0 0 0 0 0 | |
| 74103 1.6718 -4.6652 -1.7286 H 0 0 0 0 0 0 | |
| 74104 0.8442 1.7153 -2.1077 H 0 0 0 0 0 0 | |
| 74105 3.8570 4.0765 -0.1573 H 0 0 0 0 0 0 | |
| 74106 2.7843 0.2370 1.4228 H 0 0 0 0 0 0 | |
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| 74161 M END | |
| 74162 > <Name> | |
| 74163 43-8 | |
| 74164 | |
| 74165 > <Family> | |
| 74166 N.3 | |
| 74167 | |
| 74168 > <PC_uM> | |
| 74169 20.000000 | |
| 74170 | |
| 74171 > <TG_uM> | |
| 74172 2.600000 | |
| 74173 | |
| 74174 > <RL_uM> | |
| 74175 20.000000 | |
| 74176 | |
| 74177 > <set> | |
| 74178 0 | |
| 74179 | |
| 74180 $$$$ | |
| 74181 43-9 | |
| 74182 Cerius2 12180216033D 1 1.00000 | |
| 74183 Structure written by MMmdl. | |
| 74184 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 74185 -3.6552 -2.7230 -1.2803 N 0 0 0 0 0 0 | |
| 74186 -3.5797 -4.0987 -1.2049 C 0 0 0 0 0 0 | |
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| 74273 M END | |
| 74274 > <Name> | |
| 74275 43-9 | |
| 74276 | |
| 74277 > <Family> | |
| 74278 N.3 | |
| 74279 | |
| 74280 > <PC_uM> | |
| 74281 16.000000 | |
| 74282 | |
| 74283 > <TG_uM> | |
| 74284 7.100000 | |
| 74285 | |
| 74286 > <RL_uM> | |
| 74287 16.000000 | |
| 74288 | |
| 74289 > <set> | |
| 74290 0 | |
| 74291 | |
| 74292 $$$$ | |
| 74293 43-10 | |
| 74294 Cerius2 12180216033D 1 1.00000 | |
| 74295 Structure written by MMmdl. | |
| 74296 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 74297 -4.3382 -2.5081 -0.3675 N 0 0 0 0 0 0 | |
| 74298 -4.2396 -3.8838 -0.4056 C 0 0 0 0 0 0 | |
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| 74393 M END | |
| 74394 > <Name> | |
| 74395 43-10 | |
| 74396 | |
| 74397 > <Family> | |
| 74398 N.3 | |
| 74399 | |
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| 74401 22.000000 | |
| 74402 | |
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| 74404 9.300000 | |
| 74405 | |
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| 74407 22.000000 | |
| 74408 | |
| 74409 > <set> | |
| 74410 0 | |
| 74411 | |
| 74412 $$$$ | |
| 74413 43-11 | |
| 74414 Cerius2 12180216033D 1 1.00000 | |
| 74415 Structure written by MMmdl. | |
| 74416 35 37 0 0 0 0 0 0 0 0999 V2000 | |
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| 74489 M END | |
| 74490 > <Name> | |
| 74491 43-11 | |
| 74492 | |
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| 74494 N.3 | |
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| 74503 25.000000 | |
| 74504 | |
| 74505 > <set> | |
| 74506 0 | |
| 74507 | |
| 74508 $$$$ | |
| 74509 43-12 | |
| 74510 Cerius2 12180216033D 1 1.00000 | |
| 74511 Structure written by MMmdl. | |
| 74512 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 74513 -3.8248 -1.5369 -0.1496 N 0 0 0 0 0 0 | |
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| 74584 20 35 1 0 0 0 | |
| 74585 M END | |
| 74586 > <Name> | |
| 74587 43-12 | |
| 74588 | |
| 74589 > <Family> | |
| 74590 N.3 | |
| 74591 | |
| 74592 > <PC_uM> | |
| 74593 66.200000 | |
| 74594 | |
| 74595 > <TG_uM> | |
| 74596 4.100000 | |
| 74597 | |
| 74598 > <RL_uM> | |
| 74599 63.000000 | |
| 74600 | |
| 74601 > <set> | |
| 74602 0 | |
| 74603 | |
| 74604 $$$$ | |
| 74605 43-13 | |
| 74606 Cerius2 12180216033D 1 1.00000 | |
| 74607 Structure written by MMmdl. | |
| 74608 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 74609 -3.3695 -1.9072 -0.9965 N 0 0 0 0 0 0 | |
| 74610 -3.3492 -3.2863 -1.0288 C 0 0 0 0 0 0 | |
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| 74680 20 35 1 0 0 0 | |
| 74681 M END | |
| 74682 > <Name> | |
| 74683 43-13 | |
| 74684 | |
| 74685 > <Family> | |
| 74686 N.3 | |
| 74687 | |
| 74688 > <PC_uM> | |
| 74689 15.000000 | |
| 74690 | |
| 74691 > <TG_uM> | |
| 74692 2.200000 | |
| 74693 | |
| 74694 > <RL_uM> | |
| 74695 15.000000 | |
| 74696 | |
| 74697 > <set> | |
| 74698 0 | |
| 74699 | |
| 74700 $$$$ | |
| 74701 43-14 | |
| 74702 Cerius2 12180216033D 1 1.00000 | |
| 74703 Structure written by MMmdl. | |
| 74704 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 74705 -3.4990 -1.5138 -0.1422 N 0 0 0 0 0 0 | |
| 74706 -3.5799 -2.8794 0.0360 C 0 0 0 0 0 0 | |
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| 74733 2.0988 2.2000 -1.2639 H 0 0 0 0 0 0 | |
| 74734 4.7404 4.6340 1.0911 H 0 0 0 0 0 0 | |
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| 74776 20 35 1 0 0 0 | |
| 74777 M END | |
| 74778 > <Name> | |
| 74779 43-14 | |
| 74780 | |
| 74781 > <Family> | |
| 74782 N.3 | |
| 74783 | |
| 74784 > <PC_uM> | |
| 74785 26.000000 | |
| 74786 | |
| 74787 > <TG_uM> | |
| 74788 3.500000 | |
| 74789 | |
| 74790 > <RL_uM> | |
| 74791 26.000000 | |
| 74792 | |
| 74793 > <set> | |
| 74794 2 | |
| 74795 | |
| 74796 $$$$ | |
| 74797 43-15 | |
| 74798 Cerius2 12180216033D 1 1.00000 | |
| 74799 Structure written by MMmdl. | |
| 74800 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 74801 -4.5976 -1.8931 0.0894 N 0 0 0 0 0 0 | |
| 74802 -4.4742 -3.2316 -0.2231 C 0 0 0 0 0 0 | |
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| 74895 M END | |
| 74896 > <Name> | |
| 74897 43-15 | |
| 74898 | |
| 74899 > <Family> | |
| 74900 N.3 | |
| 74901 | |
| 74902 > <PC_uM> | |
| 74903 56.000000 | |
| 74904 | |
| 74905 > <TG_uM> | |
| 74906 10.300000 | |
| 74907 | |
| 74908 > <RL_uM> | |
| 74909 56.000000 | |
| 74910 | |
| 74911 > <set> | |
| 74912 0 | |
| 74913 | |
| 74914 $$$$ | |
| 74915 43-16 | |
| 74916 Cerius2 12180216033D 1 1.00000 | |
| 74917 Structure written by MMmdl. | |
| 74918 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 74919 -4.3394 -2.8166 -0.7348 N 0 0 0 0 0 0 | |
| 74920 -4.1912 -4.1484 -1.0648 C 0 0 0 0 0 0 | |
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| 74933 2.6530 2.6912 -1.1196 C 0 0 0 0 0 0 | |
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| 74937 -0.2757 -0.5143 -1.0851 C 0 0 0 0 0 0 | |
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| 74939 5.0994 1.4842 1.2546 O 0 0 0 0 0 0 | |
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| 75012 25 46 1 0 0 0 | |
| 75013 M END | |
| 75014 > <Name> | |
| 75015 43-16 | |
| 75016 | |
| 75017 > <Family> | |
| 75018 N.3 | |
| 75019 | |
| 75020 > <PC_uM> | |
| 75021 87.000000 | |
| 75022 | |
| 75023 > <TG_uM> | |
| 75024 4.200000 | |
| 75025 | |
| 75026 > <RL_uM> | |
| 75027 87.000000 | |
| 75028 | |
| 75029 > <set> | |
| 75030 0 | |
| 75031 | |
| 75032 $$$$ | |
| 75033 43-17 | |
| 75034 Cerius2 12180216033D 1 1.00000 | |
| 75035 Structure written by MMmdl. | |
| 75036 50 52 0 0 0 0 0 0 0 0999 V2000 | |
| 75037 -4.3037 -2.7892 -0.2265 N 0 0 0 0 0 0 | |
| 75038 -4.1872 -4.0047 -0.8693 C 0 0 0 0 0 0 | |
| 75039 -3.0897 -4.4064 -1.4543 N 0 0 0 0 0 0 | |
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| 75046 -3.4191 -0.7811 0.4602 O 0 0 0 0 0 0 | |
| 75047 -5.2885 -4.7833 -0.8675 N 0 0 0 0 0 0 | |
| 75048 1.6803 0.6952 0.6479 C 0 0 0 0 0 0 | |
| 75049 1.3832 -2.5992 -2.1234 C 0 0 0 0 0 0 | |
| 75050 1.4397 1.9610 0.0703 C 0 0 0 0 0 0 | |
| 75051 2.3674 3.0132 0.1482 C 0 0 0 0 0 0 | |
| 75052 3.5682 2.8063 0.8348 C 0 0 0 0 0 0 | |
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| 75077 3.3021 5.0878 2.0544 H 0 0 0 0 0 0 | |
| 75078 1.0568 5.5021 -1.5554 H 0 0 0 0 0 0 | |
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| 75138 27 50 1 0 0 0 | |
| 75139 M END | |
| 75140 > <Name> | |
| 75141 43-17 | |
| 75142 | |
| 75143 > <Family> | |
| 75144 N.3 | |
| 75145 | |
| 75146 > <PC_uM> | |
| 75147 45.000000 | |
| 75148 | |
| 75149 > <TG_uM> | |
| 75150 37.000000 | |
| 75151 | |
| 75152 > <RL_uM> | |
| 75153 45.000000 | |
| 75154 | |
| 75155 > <set> | |
| 75156 2 | |
| 75157 | |
| 75158 $$$$ | |
| 75159 44-2 | |
| 75160 Cerius2 12180216033D 1 1.00000 | |
| 75161 Structure written by MMmdl. | |
| 75162 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 75163 -3.9340 0.3980 -0.7124 N 0 0 0 0 0 0 | |
| 75164 -3.9846 -0.9377 -0.5409 C 0 0 0 0 0 0 | |
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| 75169 -0.5675 -1.5648 0.1728 N 0 0 0 0 0 0 | |
| 75170 0.3363 -0.5190 0.1972 C 0 0 0 0 0 0 | |
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| 75172 -2.7342 2.4140 -0.7651 N 0 0 0 0 0 0 | |
| 75173 -5.2033 -1.5291 -0.6850 N 0 0 0 0 0 0 | |
| 75174 1.7718 -0.6675 0.4814 C 0 0 0 0 0 0 | |
| 75175 2.3635 -1.9099 0.7559 C 0 0 0 0 0 0 | |
| 75176 3.7340 -2.0083 1.0215 C 0 0 0 0 0 0 | |
| 75177 4.5329 -0.8678 1.0168 C 0 0 0 0 0 0 | |
| 75178 3.9639 0.3732 0.7465 C 0 0 0 0 0 0 | |
| 75179 2.5948 0.4710 0.4812 C 0 0 0 0 0 0 | |
| 75180 -0.3632 -2.5385 0.3425 H 0 0 0 0 0 0 | |
| 75181 -1.8680 2.9334 -0.6763 H 0 0 0 0 0 0 | |
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| 75184 -6.0088 -0.9643 -0.9099 H 0 0 0 0 0 0 | |
| 75185 1.7783 -2.8268 0.7701 H 0 0 0 0 0 0 | |
| 75186 4.1764 -2.9806 1.2325 H 0 0 0 0 0 0 | |
| 75187 5.5987 -0.9468 1.2236 H 0 0 0 0 0 0 | |
| 75188 4.5836 1.2682 0.7414 H 0 0 0 0 0 0 | |
| 75189 2.1712 1.4531 0.2722 H 0 0 0 0 0 0 | |
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| 75219 M END | |
| 75220 > <Name> | |
| 75221 44-2 | |
| 75222 | |
| 75223 > <Family> | |
| 75224 O | |
| 75225 | |
| 75226 > <PC_uM> | |
| 75227 153.000000 | |
| 75228 | |
| 75229 > <TG_uM> | |
| 75230 28.000000 | |
| 75231 | |
| 75232 > <RL_uM> | |
| 75233 59.900000 | |
| 75234 | |
| 75235 > <set> | |
| 75236 1 | |
| 75237 | |
| 75238 $$$$ | |
| 75239 44-3 | |
| 75240 Cerius2 12180216033D 1 1.00000 | |
| 75241 Structure written by MMmdl. | |
| 75242 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 75243 -4.6360 1.1875 -1.3834 N 0 0 0 0 0 0 | |
| 75244 -4.7050 -0.1561 -1.4612 C 0 0 0 0 0 0 | |
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| 75258 3.1770 0.7948 0.4291 C 0 0 0 0 0 0 | |
| 75259 1.8188 0.9432 0.1227 C 0 0 0 0 0 0 | |
| 75260 4.0205 1.8140 0.7891 O 0 0 0 0 0 0 | |
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| 75274 2.6811 3.1954 1.5962 H 0 0 0 0 0 0 | |
| 75275 3.1077 3.4421 -0.1443 H 0 0 0 0 0 0 | |
| 75276 6.3155 -1.0838 2.2369 H 0 0 0 0 0 0 | |
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| 75322 23 39 1 0 0 0 | |
| 75323 M END | |
| 75324 > <Name> | |
| 75325 44-3 | |
| 75326 | |
| 75327 > <Family> | |
| 75328 O | |
| 75329 | |
| 75330 > <PC_uM> | |
| 75331 59.400000 | |
| 75332 | |
| 75333 > <TG_uM> | |
| 75334 2.200000 | |
| 75335 | |
| 75336 > <RL_uM> | |
| 75337 13.000000 | |
| 75338 | |
| 75339 > <set> | |
| 75340 1 | |
| 75341 | |
| 75342 $$$$ | |
| 75343 44-4 | |
| 75344 Cerius2 12180216033D 1 1.00000 | |
| 75345 Structure written by MMmdl. | |
| 75346 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 75347 -4.5060 0.2938 -1.1144 N 0 0 0 0 0 0 | |
| 75348 -4.4706 -1.0091 -1.4576 C 0 0 0 0 0 0 | |
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| 75379 4.5472 1.1622 1.9893 H 0 0 0 0 0 0 | |
| 75380 6.7243 -2.8752 1.5955 H 0 0 0 0 0 0 | |
| 75381 5.3848 -3.7168 0.8058 H 0 0 0 0 0 0 | |
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| 75383 1.0137 3.0553 -0.1197 H 0 0 0 0 0 0 | |
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| 75385 1.0843 1.8991 1.2224 H 0 0 0 0 0 0 | |
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| 75427 M END | |
| 75428 > <Name> | |
| 75429 44-4 | |
| 75430 | |
| 75431 > <Family> | |
| 75432 O | |
| 75433 | |
| 75434 > <PC_uM> | |
| 75435 17.000000 | |
| 75436 | |
| 75437 > <TG_uM> | |
| 75438 1.800000 | |
| 75439 | |
| 75440 > <RL_uM> | |
| 75441 3.700000 | |
| 75442 | |
| 75443 > <set> | |
| 75444 0 | |
| 75445 | |
| 75446 $$$$ | |
| 75447 44-5 | |
| 75448 Cerius2 12180216033D 1 1.00000 | |
| 75449 Structure written by MMmdl. | |
| 75450 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 75451 -4.6222 1.0460 -1.1973 N 0 0 0 0 0 0 | |
| 75452 -4.5463 -0.2260 -1.6359 C 0 0 0 0 0 0 | |
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| 75481 6.6807 -1.6471 1.7811 H 0 0 0 0 0 0 | |
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| 75484 1.1161 3.9767 -0.2289 H 0 0 0 0 0 0 | |
| 75485 2.6839 3.4478 0.4026 H 0 0 0 0 0 0 | |
| 75486 1.1547 2.8959 1.1754 H 0 0 0 0 0 0 | |
| 75487 0.0331 -4.1805 1.6571 H 0 0 0 0 0 0 | |
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| 75530 23 39 1 0 0 0 | |
| 75531 M END | |
| 75532 > <Name> | |
| 75533 44-5 | |
| 75534 | |
| 75535 > <Family> | |
| 75536 O | |
| 75537 | |
| 75538 > <PC_uM> | |
| 75539 31.500000 | |
| 75540 | |
| 75541 > <TG_uM> | |
| 75542 0.840000 | |
| 75543 | |
| 75544 > <RL_uM> | |
| 75545 1.880000 | |
| 75546 | |
| 75547 > <set> | |
| 75548 1 | |
| 75549 | |
| 75550 $$$$ | |
| 75551 44-6 | |
| 75552 Cerius2 12180216033D 1 1.00000 | |
| 75553 Structure written by MMmdl. | |
| 75554 39 41 0 0 0 0 0 0 0 0999 V2000 | |
| 75555 -4.3820 0.9484 -1.6831 N 0 0 0 0 0 0 | |
| 75556 -4.5445 -0.2175 -1.0270 C 0 0 0 0 0 0 | |
| 75557 -3.5794 -0.9358 -0.4338 N 0 0 0 0 0 0 | |
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| 75634 23 39 1 0 0 0 | |
| 75635 M END | |
| 75636 > <Name> | |
| 75637 44-6 | |
| 75638 | |
| 75639 > <Family> | |
| 75640 O | |
| 75641 | |
| 75642 > <PC_uM> | |
| 75643 22.000000 | |
| 75644 | |
| 75645 > <TG_uM> | |
| 75646 1.500000 | |
| 75647 | |
| 75648 > <RL_uM> | |
| 75649 7.000000 | |
| 75650 | |
| 75651 > <set> | |
| 75652 0 | |
| 75653 | |
| 75654 $$$$ | |
| 75655 44-7 | |
| 75656 Cerius2 12180216033D 1 1.00000 | |
| 75657 Structure written by MMmdl. | |
| 75658 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 75659 -3.9690 1.0228 -1.0808 N 0 0 0 0 0 0 | |
| 75660 -4.0989 -0.1774 -0.4820 C 0 0 0 0 0 0 | |
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| 75670 1.6900 -0.0464 0.3032 C 0 0 0 0 0 0 | |
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| 75673 4.4241 -0.4537 0.8668 C 0 0 0 0 0 0 | |
| 75674 3.8610 0.8186 0.9902 C 0 0 0 0 0 0 | |
| 75675 2.5096 1.0253 0.6932 C 0 0 0 0 0 0 | |
| 75676 1.9718 2.2740 0.8872 O 0 0 0 0 0 0 | |
| 75677 2.4439 3.1909 -0.1060 C 0 0 0 0 0 0 | |
| 75678 4.0600 -2.8179 0.2971 O 0 0 0 0 0 0 | |
| 75679 5.4401 -3.0776 0.5513 C 0 0 0 0 0 0 | |
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| 75686 5.4785 -0.5681 1.1034 H 0 0 0 0 0 0 | |
| 75687 4.4828 1.6433 1.3329 H 0 0 0 0 0 0 | |
| 75688 1.8176 4.0866 -0.0561 H 0 0 0 0 0 0 | |
| 75689 2.3577 2.7722 -1.1151 H 0 0 0 0 0 0 | |
| 75690 3.4771 3.4884 0.0993 H 0 0 0 0 0 0 | |
| 75691 5.6171 -4.1418 0.3688 H 0 0 0 0 0 0 | |
| 75692 5.6926 -2.8712 1.5965 H 0 0 0 0 0 0 | |
| 75693 6.0797 -2.5101 -0.1326 H 0 0 0 0 0 0 | |
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| 75730 21 35 1 0 0 0 | |
| 75731 M END | |
| 75732 > <Name> | |
| 75733 44-7 | |
| 75734 | |
| 75735 > <Family> | |
| 75736 O | |
| 75737 | |
| 75738 > <PC_uM> | |
| 75739 37.400000 | |
| 75740 | |
| 75741 > <TG_uM> | |
| 75742 1.700000 | |
| 75743 | |
| 75744 > <RL_uM> | |
| 75745 3.500000 | |
| 75746 | |
| 75747 > <set> | |
| 75748 1 | |
| 75749 | |
| 75750 $$$$ | |
| 75751 44-8 | |
| 75752 Cerius2 12180216033D 1 1.00000 | |
| 75753 Structure written by MMmdl. | |
| 75754 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 75755 -4.0232 1.2548 -1.4393 N 0 0 0 0 0 0 | |
| 75756 -4.0695 -0.0888 -1.5313 C 0 0 0 0 0 0 | |
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| 75762 0.2114 0.1807 -0.5356 C 0 0 0 0 0 0 | |
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| 75770 3.7733 0.9541 0.4390 C 0 0 0 0 0 0 | |
| 75771 2.4187 1.0973 0.1318 C 0 0 0 0 0 0 | |
| 75772 4.0644 -2.7184 -0.0344 O 0 0 0 0 0 0 | |
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| 75774 4.6256 1.9651 0.7946 O 0 0 0 0 0 0 | |
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| 75782 5.4173 -0.3963 0.6362 H 0 0 0 0 0 0 | |
| 75783 1.9416 2.0742 0.1595 H 0 0 0 0 0 0 | |
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| 75787 4.8742 3.9592 1.1739 H 0 0 0 0 0 0 | |
| 75788 3.2863 3.3302 1.6320 H 0 0 0 0 0 0 | |
| 75789 3.7049 3.6077 -0.1055 H 0 0 0 0 0 0 | |
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| 75827 M END | |
| 75828 > <Name> | |
| 75829 44-8 | |
| 75830 | |
| 75831 > <Family> | |
| 75832 O | |
| 75833 | |
| 75834 > <PC_uM> | |
| 75835 9.000000 | |
| 75836 | |
| 75837 > <TG_uM> | |
| 75838 3.000000 | |
| 75839 | |
| 75840 > <RL_uM> | |
| 75841 32.400000 | |
| 75842 | |
| 75843 > <set> | |
| 75844 1 | |
| 75845 | |
| 75846 $$$$ | |
| 75847 44-9 | |
| 75848 Cerius2 12180216033D 1 1.00000 | |
| 75849 Structure written by MMmdl. | |
| 75850 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 75851 -4.2748 0.5661 -1.3092 N 0 0 0 0 0 0 | |
| 75852 -4.4283 -0.7604 -1.1277 C 0 0 0 0 0 0 | |
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| 75866 3.5733 -0.0453 0.2542 C 0 0 0 0 0 0 | |
| 75867 2.2229 0.1579 -0.0468 C 0 0 0 0 0 0 | |
| 75868 4.4210 1.0339 0.1830 O 0 0 0 0 0 0 | |
| 75869 4.4985 1.6730 1.4627 C 0 0 0 0 0 0 | |
| 75870 5.4126 -1.4118 0.7926 O 0 0 0 0 0 0 | |
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| 75877 1.1521 -3.0505 0.3413 H 0 0 0 0 0 0 | |
| 75878 3.4868 -3.4011 0.8173 H 0 0 0 0 0 0 | |
| 75879 1.8807 1.1599 -0.3009 H 0 0 0 0 0 0 | |
| 75880 5.1822 2.5219 1.3703 H 0 0 0 0 0 0 | |
| 75881 4.9001 0.9933 2.2221 H 0 0 0 0 0 0 | |
| 75882 3.5199 2.0563 1.7718 H 0 0 0 0 0 0 | |
| 75883 7.0112 -2.6035 1.2437 H 0 0 0 0 0 0 | |
| 75884 5.7793 -3.3940 0.2517 H 0 0 0 0 0 0 | |
| 75885 5.4993 -3.1007 2.0143 H 0 0 0 0 0 0 | |
| 75886 1 2 2 0 0 0 | |
| 75887 1 6 1 0 0 0 | |
| 75888 2 3 1 0 0 0 | |
| 75889 2 11 1 0 0 0 | |
| 75890 3 4 2 0 0 0 | |
| 75891 4 5 1 0 0 0 | |
| 75892 4 7 1 0 0 0 | |
| 75893 5 6 2 0 0 0 | |
| 75894 5 9 1 0 0 0 | |
| 75895 6 10 1 0 0 0 | |
| 75896 7 8 1 0 0 0 | |
| 75897 7 22 1 0 0 0 | |
| 75898 8 9 2 0 0 0 | |
| 75899 8 12 1 0 0 0 | |
| 75900 10 23 1 0 0 0 | |
| 75901 10 24 1 0 0 0 | |
| 75902 11 25 1 0 0 0 | |
| 75903 11 26 1 0 0 0 | |
| 75904 12 13 2 0 0 0 | |
| 75905 12 17 1 0 0 0 | |
| 75906 13 14 1 0 0 0 | |
| 75907 13 27 1 0 0 0 | |
| 75908 14 15 2 0 0 0 | |
| 75909 14 28 1 0 0 0 | |
| 75910 15 16 1 0 0 0 | |
| 75911 15 20 1 0 0 0 | |
| 75912 16 17 2 0 0 0 | |
| 75913 16 18 1 0 0 0 | |
| 75914 17 29 1 0 0 0 | |
| 75915 18 19 1 0 0 0 | |
| 75916 19 30 1 0 0 0 | |
| 75917 19 31 1 0 0 0 | |
| 75918 19 32 1 0 0 0 | |
| 75919 20 21 1 0 0 0 | |
| 75920 21 33 1 0 0 0 | |
| 75921 21 34 1 0 0 0 | |
| 75922 21 35 1 0 0 0 | |
| 75923 M END | |
| 75924 > <Name> | |
| 75925 44-9 | |
| 75926 | |
| 75927 > <Family> | |
| 75928 O | |
| 75929 | |
| 75930 > <PC_uM> | |
| 75931 12.000000 | |
| 75932 | |
| 75933 > <TG_uM> | |
| 75934 14.200000 | |
| 75935 | |
| 75936 > <RL_uM> | |
| 75937 52.300000 | |
| 75938 | |
| 75939 > <set> | |
| 75940 0 | |
| 75941 | |
| 75942 $$$$ | |
| 75943 44-10 | |
| 75944 Cerius2 12180216033D 1 1.00000 | |
| 75945 Structure written by MMmdl. | |
| 75946 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 75947 -4.6912 0.2215 -1.4556 N 0 0 0 0 0 0 | |
| 75948 -4.8341 -0.9652 -0.8333 C 0 0 0 0 0 0 | |
| 75949 -3.8535 -1.6957 -0.2820 N 0 0 0 0 0 0 | |
| 75950 -2.6534 -1.1121 -0.4103 C 0 0 0 0 0 0 | |
| 75951 -2.3677 0.0927 -1.0190 C 0 0 0 0 0 0 | |
| 75952 -3.4605 0.7826 -1.5662 C 0 0 0 0 0 0 | |
| 75953 -1.4509 -1.5807 0.0341 N 0 0 0 0 0 0 | |
| 75954 -0.4751 -0.6625 -0.3066 C 0 0 0 0 0 0 | |
| 75955 -1.0158 0.3632 -0.9517 N 0 0 0 0 0 0 | |
| 75956 -3.3492 1.9941 -2.2068 N 0 0 0 0 0 0 | |
| 75957 -6.0970 -1.4702 -0.7580 N 0 0 0 0 0 0 | |
| 75958 0.9457 -0.8441 0.0198 C 0 0 0 0 0 0 | |
| 75959 1.5256 -2.1221 -0.0409 C 0 0 0 0 0 0 | |
| 75960 2.8799 -2.3225 0.2625 C 0 0 0 0 0 0 | |
| 75961 3.6813 -1.2474 0.6400 C 0 0 0 0 0 0 | |
| 75962 3.1200 0.0291 0.7033 C 0 0 0 0 0 0 | |
| 75963 1.7720 0.2334 0.3792 C 0 0 0 0 0 0 | |
| 75964 5.0063 -1.3102 0.9724 O 0 0 0 0 0 0 | |
| 75965 5.6203 -2.5975 0.9249 C 0 0 0 0 0 0 | |
| 75966 1.2446 1.4949 0.5180 O 0 0 0 0 0 0 | |
| 75967 1.7217 2.3601 -0.5185 C 0 0 0 0 0 0 | |
| 75968 -1.3056 -2.4428 0.5399 H 0 0 0 0 0 0 | |
| 75969 -2.4448 2.4407 -2.3068 H 0 0 0 0 0 0 | |
| 75970 -4.1720 2.4468 -2.5835 H 0 0 0 0 0 0 | |
| 75971 -6.2548 -2.3567 -0.3022 H 0 0 0 0 0 0 | |
| 75972 -6.8655 -0.9545 -1.1604 H 0 0 0 0 0 0 | |
| 75973 0.9349 -2.9877 -0.3393 H 0 0 0 0 0 0 | |
| 75974 3.2690 -3.3352 0.1941 H 0 0 0 0 0 0 | |
| 75975 3.7349 0.8690 1.0203 H 0 0 0 0 0 0 | |
| 75976 6.6680 -2.4770 1.2167 H 0 0 0 0 0 0 | |
| 75977 5.6010 -3.0048 -0.0913 H 0 0 0 0 0 0 | |
| 75978 5.1515 -3.2835 1.6380 H 0 0 0 0 0 0 | |
| 75979 1.1077 3.2654 -0.5048 H 0 0 0 0 0 0 | |
| 75980 1.6232 1.8978 -1.5073 H 0 0 0 0 0 0 | |
| 75981 2.7603 2.6523 -0.3337 H 0 0 0 0 0 0 | |
| 75982 1 2 2 0 0 0 | |
| 75983 1 6 1 0 0 0 | |
| 75984 2 3 1 0 0 0 | |
| 75985 2 11 1 0 0 0 | |
| 75986 3 4 2 0 0 0 | |
| 75987 4 5 1 0 0 0 | |
| 75988 4 7 1 0 0 0 | |
| 75989 5 6 2 0 0 0 | |
| 75990 5 9 1 0 0 0 | |
| 75991 6 10 1 0 0 0 | |
| 75992 7 8 1 0 0 0 | |
| 75993 7 22 1 0 0 0 | |
| 75994 8 9 2 0 0 0 | |
| 75995 8 12 1 0 0 0 | |
| 75996 10 23 1 0 0 0 | |
| 75997 10 24 1 0 0 0 | |
| 75998 11 25 1 0 0 0 | |
| 75999 11 26 1 0 0 0 | |
| 76000 12 13 2 0 0 0 | |
| 76001 12 17 1 0 0 0 | |
| 76002 13 14 1 0 0 0 | |
| 76003 13 27 1 0 0 0 | |
| 76004 14 15 2 0 0 0 | |
| 76005 14 28 1 0 0 0 | |
| 76006 15 16 1 0 0 0 | |
| 76007 15 18 1 0 0 0 | |
| 76008 16 17 2 0 0 0 | |
| 76009 16 29 1 0 0 0 | |
| 76010 17 20 1 0 0 0 | |
| 76011 18 19 1 0 0 0 | |
| 76012 19 30 1 0 0 0 | |
| 76013 19 31 1 0 0 0 | |
| 76014 19 32 1 0 0 0 | |
| 76015 20 21 1 0 0 0 | |
| 76016 21 33 1 0 0 0 | |
| 76017 21 34 1 0 0 0 | |
| 76018 21 35 1 0 0 0 | |
| 76019 M END | |
| 76020 > <Name> | |
| 76021 44-10 | |
| 76022 | |
| 76023 > <Family> | |
| 76024 O | |
| 76025 | |
| 76026 > <PC_uM> | |
| 76027 14.000000 | |
| 76028 | |
| 76029 > <TG_uM> | |
| 76030 2.400000 | |
| 76031 | |
| 76032 > <RL_uM> | |
| 76033 0.900000 | |
| 76034 | |
| 76035 > <set> | |
| 76036 0 | |
| 76037 | |
| 76038 $$$$ | |
| 76039 44-11 | |
| 76040 Cerius2 12180216033D 1 1.00000 | |
| 76041 Structure written by MMmdl. | |
| 76042 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 76043 -4.0267 0.4084 -0.9601 N 0 0 0 0 0 0 | |
| 76044 -4.0894 -0.9282 -0.8001 C 0 0 0 0 0 0 | |
| 76045 -3.0732 -1.7357 -0.4615 N 0 0 0 0 0 0 | |
| 76046 -1.9274 -1.0622 -0.2862 C 0 0 0 0 0 0 | |
| 76047 -1.7251 0.2957 -0.4167 C 0 0 0 0 0 0 | |
| 76048 -2.8490 1.0564 -0.7742 C 0 0 0 0 0 0 | |
| 76049 -0.7092 -1.5728 0.0599 N 0 0 0 0 0 0 | |
| 76050 0.1955 -0.5301 0.1316 C 0 0 0 0 0 0 | |
| 76051 -0.4084 0.6173 -0.1558 N 0 0 0 0 0 0 | |
| 76052 -2.8184 2.4202 -0.9454 N 0 0 0 0 0 0 | |
| 76053 -5.3024 -1.5141 -1.0021 N 0 0 0 0 0 0 | |
| 76054 1.6164 -0.6822 0.4783 C 0 0 0 0 0 0 | |
| 76055 2.1986 -1.9292 0.7470 C 0 0 0 0 0 0 | |
| 76056 3.5565 -2.0316 1.0734 C 0 0 0 0 0 0 | |
| 76057 4.3549 -0.8889 1.1365 C 0 0 0 0 0 0 | |
| 76058 3.7904 0.3613 0.8712 C 0 0 0 0 0 0 | |
| 76059 2.4324 0.4596 0.5451 C 0 0 0 0 0 0 | |
| 76060 4.7146 1.8225 0.9294 Cl 0 0 0 0 0 0 | |
| 76061 6.0225 -1.0870 1.5449 Cl 0 0 0 0 0 0 | |
| 76062 -0.5163 -2.5483 0.2326 H 0 0 0 0 0 0 | |
| 76063 -1.9549 2.9352 -0.8149 H 0 0 0 0 0 0 | |
| 76064 -3.6602 2.9184 -1.2044 H 0 0 0 0 0 0 | |
| 76065 -5.3994 -2.5129 -0.8942 H 0 0 0 0 0 0 | |
| 76066 -6.0952 -0.9448 -1.2588 H 0 0 0 0 0 0 | |
| 76067 1.6171 -2.8481 0.7091 H 0 0 0 0 0 0 | |
| 76068 3.9803 -3.0131 1.2766 H 0 0 0 0 0 0 | |
| 76069 2.0034 1.4396 0.3404 H 0 0 0 0 0 0 | |
| 76070 1 2 2 0 0 0 | |
| 76071 1 6 1 0 0 0 | |
| 76072 2 3 1 0 0 0 | |
| 76073 2 11 1 0 0 0 | |
| 76074 3 4 2 0 0 0 | |
| 76075 4 5 1 0 0 0 | |
| 76076 4 7 1 0 0 0 | |
| 76077 5 6 2 0 0 0 | |
| 76078 5 9 1 0 0 0 | |
| 76079 6 10 1 0 0 0 | |
| 76080 7 8 1 0 0 0 | |
| 76081 7 20 1 0 0 0 | |
| 76082 8 9 2 0 0 0 | |
| 76083 8 12 1 0 0 0 | |
| 76084 10 21 1 0 0 0 | |
| 76085 10 22 1 0 0 0 | |
| 76086 11 23 1 0 0 0 | |
| 76087 11 24 1 0 0 0 | |
| 76088 12 13 2 0 0 0 | |
| 76089 12 17 1 0 0 0 | |
| 76090 13 14 1 0 0 0 | |
| 76091 13 25 1 0 0 0 | |
| 76092 14 15 2 0 0 0 | |
| 76093 14 26 1 0 0 0 | |
| 76094 15 16 1 0 0 0 | |
| 76095 15 19 1 0 0 0 | |
| 76096 16 17 2 0 0 0 | |
| 76097 16 18 1 0 0 0 | |
| 76098 17 27 1 0 0 0 | |
| 76099 M END | |
| 76100 > <Name> | |
| 76101 44-11 | |
| 76102 | |
| 76103 > <Family> | |
| 76104 O | |
| 76105 | |
| 76106 > <PC_uM> | |
| 76107 19.500000 | |
| 76108 | |
| 76109 > <TG_uM> | |
| 76110 6.700000 | |
| 76111 | |
| 76112 > <RL_uM> | |
| 76113 252.000000 | |
| 76114 | |
| 76115 > <set> | |
| 76116 2 | |
| 76117 | |
| 76118 $$$$ | |
| 76119 44-12 | |
| 76120 Cerius2 12180216033D 1 1.00000 | |
| 76121 Structure written by MMmdl. | |
| 76122 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 76123 -3.6287 0.4113 -1.0081 N 0 0 0 0 0 0 | |
| 76124 -3.7748 -0.7138 -0.2811 C 0 0 0 0 0 0 | |
| 76125 -2.7962 -1.3950 0.3331 N 0 0 0 0 0 0 | |
| 76126 -1.5942 -0.8300 0.1516 C 0 0 0 0 0 0 | |
| 76127 -1.3046 0.3146 -0.5650 C 0 0 0 0 0 0 | |
| 76128 -2.3964 0.9558 -1.1707 C 0 0 0 0 0 0 | |
| 76129 -0.3932 -1.2625 0.6358 N 0 0 0 0 0 0 | |
| 76130 0.5783 -0.3824 0.2058 C 0 0 0 0 0 0 | |
| 76131 0.0489 0.5869 -0.5259 N 0 0 0 0 0 0 | |
| 76132 -2.2819 2.1039 -1.9183 N 0 0 0 0 0 0 | |
| 76133 -5.0394 -1.2053 -0.1592 N 0 0 0 0 0 0 | |
| 76134 1.9916 -0.5408 0.5452 C 0 0 0 0 0 0 | |
| 76135 2.8162 -1.4220 -0.1787 C 0 0 0 0 0 0 | |
| 76136 4.1699 -1.5683 0.1462 C 0 0 0 0 0 0 | |
| 76137 4.7217 -0.8380 1.1959 C 0 0 0 0 0 0 | |
| 76138 3.9209 0.0390 1.9235 C 0 0 0 0 0 0 | |
| 76139 2.5665 0.1883 1.6022 C 0 0 0 0 0 0 | |
| 76140 1.6411 1.2875 2.5729 Cl 0 0 0 0 0 0 | |
| 76141 2.2141 -2.3681 -1.5013 Cl 0 0 0 0 0 0 | |
| 76142 -0.2452 -2.0818 1.2085 H 0 0 0 0 0 0 | |
| 76143 -1.3757 2.5362 -2.0592 H 0 0 0 0 0 0 | |
| 76144 -3.1035 2.5244 -2.3328 H 0 0 0 0 0 0 | |
| 76145 -5.1995 -2.0461 0.3755 H 0 0 0 0 0 0 | |
| 76146 -5.8068 -0.7252 -0.6053 H 0 0 0 0 0 0 | |
| 76147 4.8027 -2.2514 -0.4172 H 0 0 0 0 0 0 | |
| 76148 5.7745 -0.9529 1.4472 H 0 0 0 0 0 0 | |
| 76149 4.3597 0.6038 2.7439 H 0 0 0 0 0 0 | |
| 76150 1 2 2 0 0 0 | |
| 76151 1 6 1 0 0 0 | |
| 76152 2 3 1 0 0 0 | |
| 76153 2 11 1 0 0 0 | |
| 76154 3 4 2 0 0 0 | |
| 76155 4 5 1 0 0 0 | |
| 76156 4 7 1 0 0 0 | |
| 76157 5 6 2 0 0 0 | |
| 76158 5 9 1 0 0 0 | |
| 76159 6 10 1 0 0 0 | |
| 76160 7 8 1 0 0 0 | |
| 76161 7 20 1 0 0 0 | |
| 76162 8 9 2 0 0 0 | |
| 76163 8 12 1 0 0 0 | |
| 76164 10 21 1 0 0 0 | |
| 76165 10 22 1 0 0 0 | |
| 76166 11 23 1 0 0 0 | |
| 76167 11 24 1 0 0 0 | |
| 76168 12 13 2 0 0 0 | |
| 76169 12 17 1 0 0 0 | |
| 76170 13 14 1 0 0 0 | |
| 76171 13 19 1 0 0 0 | |
| 76172 14 15 2 0 0 0 | |
| 76173 14 25 1 0 0 0 | |
| 76174 15 16 1 0 0 0 | |
| 76175 15 26 1 0 0 0 | |
| 76176 16 17 2 0 0 0 | |
| 76177 16 27 1 0 0 0 | |
| 76178 17 18 1 0 0 0 | |
| 76179 M END | |
| 76180 > <Name> | |
| 76181 44-12 | |
| 76182 | |
| 76183 > <Family> | |
| 76184 O | |
| 76185 | |
| 76186 > <PC_uM> | |
| 76187 11.000000 | |
| 76188 | |
| 76189 > <TG_uM> | |
| 76190 11.000000 | |
| 76191 | |
| 76192 > <RL_uM> | |
| 76193 11.000000 | |
| 76194 | |
| 76195 > <set> | |
| 76196 1 | |
| 76197 | |
| 76198 $$$$ | |
| 76199 44-13 | |
| 76200 Cerius2 12180216033D 1 1.00000 | |
| 76201 Structure written by MMmdl. | |
| 76202 36 38 0 0 0 0 0 0 0 0999 V2000 | |
| 76203 -4.0319 1.0713 -1.2900 N 0 0 0 0 0 0 | |
| 76204 -4.0247 -0.2759 -1.2569 C 0 0 0 0 0 0 | |
| 76205 -2.9646 -1.0581 -1.0041 N 0 0 0 0 0 0 | |
| 76206 -1.8526 -0.3457 -0.7735 C 0 0 0 0 0 0 | |
| 76207 -1.7215 1.0270 -0.7747 C 0 0 0 0 0 0 | |
| 76208 -2.8868 1.7590 -1.0510 C 0 0 0 0 0 0 | |
| 76209 -0.6062 -0.8233 -0.4852 N 0 0 0 0 0 0 | |
| 76210 0.2453 0.2533 -0.3204 C 0 0 0 0 0 0 | |
| 76211 -0.4205 1.3899 -0.4908 N 0 0 0 0 0 0 | |
| 76212 -2.9282 3.1326 -1.0908 N 0 0 0 0 0 0 | |
| 76213 -5.2091 -0.9021 -1.5034 N 0 0 0 0 0 0 | |
| 76214 1.6763 0.1445 0.0064 C 0 0 0 0 0 0 | |
| 76215 2.3582 -1.0816 0.0173 C 0 0 0 0 0 0 | |
| 76216 3.7193 -1.1328 0.3332 C 0 0 0 0 0 0 | |
| 76217 4.4127 0.0523 0.6421 C 0 0 0 0 0 0 | |
| 76218 3.7599 1.2857 0.6346 C 0 0 0 0 0 0 | |
| 76219 2.3954 1.3127 0.3150 C 0 0 0 0 0 0 | |
| 76220 4.2714 2.5255 0.9047 O 0 0 0 0 0 0 | |
| 76221 5.6552 2.6378 1.2192 C 0 0 0 0 0 0 | |
| 76222 5.7462 -0.0526 0.9485 O 0 0 0 0 0 0 | |
| 76223 4.4866 -2.2724 0.3754 O 0 0 0 0 0 0 | |
| 76224 3.8388 -3.5029 0.0550 C 0 0 0 0 0 0 | |
| 76225 -0.3654 -1.7996 -0.3996 H 0 0 0 0 0 0 | |
| 76226 -2.0908 3.6772 -0.9182 H 0 0 0 0 0 0 | |
| 76227 -3.7974 3.6087 -1.2953 H 0 0 0 0 0 0 | |
| 76228 -5.2547 -1.9102 -1.4873 H 0 0 0 0 0 0 | |
| 76229 -6.0329 -0.3526 -1.6978 H 0 0 0 0 0 0 | |
| 76230 1.8223 -1.9927 -0.2277 H 0 0 0 0 0 0 | |
| 76231 1.8799 2.2737 0.3085 H 0 0 0 0 0 0 | |
| 76232 5.8696 3.6985 1.3833 H 0 0 0 0 0 0 | |
| 76233 6.2800 2.3059 0.3842 H 0 0 0 0 0 0 | |
| 76234 5.8931 2.1111 2.1485 H 0 0 0 0 0 0 | |
| 76235 5.9670 -1.0091 0.8865 H 0 0 0 0 0 0 | |
| 76236 4.5849 -4.2998 0.1290 H 0 0 0 0 0 0 | |
| 76237 3.4616 -3.4924 -0.9728 H 0 0 0 0 0 0 | |
| 76238 3.0408 -3.7247 0.7711 H 0 0 0 0 0 0 | |
| 76239 1 2 2 0 0 0 | |
| 76240 1 6 1 0 0 0 | |
| 76241 2 3 1 0 0 0 | |
| 76242 2 11 1 0 0 0 | |
| 76243 3 4 2 0 0 0 | |
| 76244 4 5 1 0 0 0 | |
| 76245 4 7 1 0 0 0 | |
| 76246 5 6 2 0 0 0 | |
| 76247 5 9 1 0 0 0 | |
| 76248 6 10 1 0 0 0 | |
| 76249 7 8 1 0 0 0 | |
| 76250 7 23 1 0 0 0 | |
| 76251 8 9 2 0 0 0 | |
| 76252 8 12 1 0 0 0 | |
| 76253 10 24 1 0 0 0 | |
| 76254 10 25 1 0 0 0 | |
| 76255 11 26 1 0 0 0 | |
| 76256 11 27 1 0 0 0 | |
| 76257 12 13 2 0 0 0 | |
| 76258 12 17 1 0 0 0 | |
| 76259 13 14 1 0 0 0 | |
| 76260 13 28 1 0 0 0 | |
| 76261 14 15 2 0 0 0 | |
| 76262 14 21 1 0 0 0 | |
| 76263 15 16 1 0 0 0 | |
| 76264 15 20 1 0 0 0 | |
| 76265 16 17 2 0 0 0 | |
| 76266 16 18 1 0 0 0 | |
| 76267 17 29 1 0 0 0 | |
| 76268 18 19 1 0 0 0 | |
| 76269 19 30 1 0 0 0 | |
| 76270 19 31 1 0 0 0 | |
| 76271 19 32 1 0 0 0 | |
| 76272 20 33 1 0 0 0 | |
| 76273 21 22 1 0 0 0 | |
| 76274 22 34 1 0 0 0 | |
| 76275 22 35 1 0 0 0 | |
| 76276 22 36 1 0 0 0 | |
| 76277 M END | |
| 76278 > <Name> | |
| 76279 44-13 | |
| 76280 | |
| 76281 > <Family> | |
| 76282 O | |
| 76283 | |
| 76284 > <PC_uM> | |
| 76285 68.000000 | |
| 76286 | |
| 76287 > <TG_uM> | |
| 76288 1.000000 | |
| 76289 | |
| 76290 > <RL_uM> | |
| 76291 15.300000 | |
| 76292 | |
| 76293 > <set> | |
| 76294 0 | |
| 76295 | |
| 76296 $$$$ | |
| 76297 44-14 | |
| 76298 Cerius2 12180216033D 1 1.00000 | |
| 76299 Structure written by MMmdl. | |
| 76300 37 39 0 0 0 0 0 0 0 0999 V2000 | |
| 76301 -4.4311 1.0929 -1.5649 N 0 0 0 0 0 0 | |
| 76302 -4.5763 -0.1274 -1.0118 C 0 0 0 0 0 0 | |
| 76303 -3.6057 -0.8672 -0.4549 N 0 0 0 0 0 0 | |
| 76304 -2.4138 -0.2554 -0.4985 C 0 0 0 0 0 0 | |
| 76305 -2.1272 0.9849 -1.0305 C 0 0 0 0 0 0 | |
| 76306 -3.2090 1.6820 -1.5904 C 0 0 0 0 0 0 | |
| 76307 -1.2220 -0.7241 -0.0250 N 0 0 0 0 0 0 | |
| 76308 -0.2519 0.2281 -0.2769 C 0 0 0 0 0 0 | |
| 76309 -0.7849 1.2771 -0.8869 N 0 0 0 0 0 0 | |
| 76310 -3.0938 2.9271 -2.1616 N 0 0 0 0 0 0 | |
| 76311 -5.8303 -0.6594 -1.0197 N 0 0 0 0 0 0 | |
| 76312 1.1611 0.0713 0.0908 C 0 0 0 0 0 0 | |
| 76313 1.7576 -1.2019 0.0696 C 0 0 0 0 0 0 | |
| 76314 3.1178 -1.3678 0.3700 C 0 0 0 0 0 0 | |
| 76315 3.9046 -0.2751 0.7514 C 0 0 0 0 0 0 | |
| 76316 3.3448 1.0000 0.7507 C 0 0 0 0 0 0 | |
| 76317 1.9874 1.1566 0.4283 C 0 0 0 0 0 0 | |
| 76318 5.2319 -0.3426 1.0791 O 0 0 0 0 0 0 | |
| 76319 5.5262 -1.3254 2.0764 C 0 0 0 0 0 0 | |
| 76320 3.6280 -2.6384 0.3031 O 0 0 0 0 0 0 | |
| 76321 4.2195 -2.8607 -0.9832 C 0 0 0 0 0 0 | |
| 76322 1.4521 2.5015 0.5068 N 0 3 0 0 0 0 | |
| 76323 1.8196 3.3173 -0.3581 O 0 0 0 0 0 0 | |
| 76324 0.7074 2.7694 1.4672 O 0 5 0 0 0 0 | |
| 76325 -1.0837 -1.6093 0.4414 H 0 0 0 0 0 0 | |
| 76326 -2.1949 3.3941 -2.1991 H 0 0 0 0 0 0 | |
| 76327 -3.9079 3.3838 -2.5520 H 0 0 0 0 0 0 | |
| 76328 -5.9892 -1.5710 -0.6169 H 0 0 0 0 0 0 | |
| 76329 -6.5913 -0.1375 -1.4282 H 0 0 0 0 0 0 | |
| 76330 1.1809 -2.0812 -0.2127 H 0 0 0 0 0 0 | |
| 76331 3.9523 1.8610 1.0204 H 0 0 0 0 0 0 | |
| 76332 6.4065 -0.9820 2.6284 H 0 0 0 0 0 0 | |
| 76333 5.7813 -2.2784 1.6048 H 0 0 0 0 0 0 | |
| 76334 4.7084 -1.4521 2.7950 H 0 0 0 0 0 0 | |
| 76335 4.5967 -3.8874 -1.0029 H 0 0 0 0 0 0 | |
| 76336 5.0641 -2.1846 -1.1535 H 0 0 0 0 0 0 | |
| 76337 3.4772 -2.7548 -1.7820 H 0 0 0 0 0 0 | |
| 76338 1 2 2 0 0 0 | |
| 76339 1 6 1 0 0 0 | |
| 76340 2 3 1 0 0 0 | |
| 76341 2 11 1 0 0 0 | |
| 76342 3 4 2 0 0 0 | |
| 76343 4 5 1 0 0 0 | |
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| 76348 7 8 1 0 0 0 | |
| 76349 7 25 1 0 0 0 | |
| 76350 8 9 2 0 0 0 | |
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| 76352 10 26 1 0 0 0 | |
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| 76359 13 30 1 0 0 0 | |
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| 76361 14 20 1 0 0 0 | |
| 76362 15 16 1 0 0 0 | |
| 76363 15 18 1 0 0 0 | |
| 76364 16 17 2 0 0 0 | |
| 76365 16 31 1 0 0 0 | |
| 76366 17 22 1 0 0 0 | |
| 76367 18 19 1 0 0 0 | |
| 76368 19 32 1 0 0 0 | |
| 76369 19 33 1 0 0 0 | |
| 76370 19 34 1 0 0 0 | |
| 76371 20 21 1 0 0 0 | |
| 76372 21 35 1 0 0 0 | |
| 76373 21 36 1 0 0 0 | |
| 76374 21 37 1 0 0 0 | |
| 76375 22 23 2 0 0 0 | |
| 76376 22 24 1 0 0 0 | |
| 76377 M CHG 2 22 1 24 -1 | |
| 76378 M END | |
| 76379 > <Name> | |
| 76380 44-14 | |
| 76381 | |
| 76382 > <Family> | |
| 76383 O | |
| 76384 | |
| 76385 > <PC_uM> | |
| 76386 25.000000 | |
| 76387 | |
| 76388 > <TG_uM> | |
| 76389 16.800000 | |
| 76390 | |
| 76391 > <RL_uM> | |
| 76392 25.000000 | |
| 76393 | |
| 76394 > <set> | |
| 76395 2 | |
| 76396 | |
| 76397 $$$$ | |
| 76398 44-15 | |
| 76399 Cerius2 12180216033D 1 1.00000 | |
| 76400 Structure written by MMmdl. | |
| 76401 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 76402 -5.9895 0.7099 -1.2070 N 0 0 0 0 0 0 | |
| 76403 -6.0153 -0.6348 -1.2898 C 0 0 0 0 0 0 | |
| 76404 -4.9764 -1.4618 -1.0998 N 0 0 0 0 0 0 | |
| 76405 -3.8489 -0.7994 -0.8040 C 0 0 0 0 0 0 | |
| 76406 -3.6841 0.5647 -0.6874 C 0 0 0 0 0 0 | |
| 76407 -4.8295 1.3462 -0.9049 C 0 0 0 0 0 0 | |
| 76408 -2.6165 -1.3304 -0.5520 N 0 0 0 0 0 0 | |
| 76409 -1.7405 -0.2935 -0.2900 C 0 0 0 0 0 0 | |
| 76410 -2.3764 0.8702 -0.3687 N 0 0 0 0 0 0 | |
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| 76412 -7.2127 -1.2080 -1.5953 N 0 0 0 0 0 0 | |
| 76413 -0.3169 -0.4706 0.0323 C 0 0 0 0 0 0 | |
| 76414 0.3060 -1.7244 0.0422 C 0 0 0 0 0 0 | |
| 76415 1.6673 -1.8498 0.3578 C 0 0 0 0 0 0 | |
| 76416 2.4529 -0.7300 0.6728 C 0 0 0 0 0 0 | |
| 76417 1.8238 0.5237 0.6592 C 0 0 0 0 0 0 | |
| 76418 0.4638 0.6506 0.3444 C 0 0 0 0 0 0 | |
| 76419 3.8843 -0.8662 1.0043 C 0 0 0 0 0 0 | |
| 76420 4.3310 -1.8361 1.9192 C 0 0 0 0 0 0 | |
| 76421 5.6875 -1.9662 2.2334 C 0 0 0 0 0 0 | |
| 76422 6.6252 -1.1277 1.6374 C 0 0 0 0 0 0 | |
| 76423 6.2074 -0.1594 0.7289 C 0 0 0 0 0 0 | |
| 76424 4.8505 -0.0306 0.4163 C 0 0 0 0 0 0 | |
| 76425 -2.3967 -2.3154 -0.5545 H 0 0 0 0 0 0 | |
| 76426 -3.9888 3.2261 -0.6030 H 0 0 0 0 0 0 | |
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| 76428 -7.2828 -2.2123 -1.6658 H 0 0 0 0 0 0 | |
| 76429 -8.0224 -0.6241 -1.7438 H 0 0 0 0 0 0 | |
| 76430 -0.2421 -2.6332 -0.1968 H 0 0 0 0 0 0 | |
| 76431 2.1115 -2.8452 0.3422 H 0 0 0 0 0 0 | |
| 76432 2.3846 1.4248 0.9061 H 0 0 0 0 0 0 | |
| 76433 0.0182 1.6451 0.3498 H 0 0 0 0 0 0 | |
| 76434 3.6186 -2.4996 2.4093 H 0 0 0 0 0 0 | |
| 76435 6.0090 -2.7231 2.9468 H 0 0 0 0 0 0 | |
| 76436 7.6813 -1.2289 1.8808 H 0 0 0 0 0 0 | |
| 76437 6.9371 0.4977 0.2588 H 0 0 0 0 0 0 | |
| 76438 4.5541 0.7293 -0.3065 H 0 0 0 0 0 0 | |
| 76439 1 2 2 0 0 0 | |
| 76440 1 6 1 0 0 0 | |
| 76441 2 3 1 0 0 0 | |
| 76442 2 11 1 0 0 0 | |
| 76443 3 4 2 0 0 0 | |
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| 76446 5 6 2 0 0 0 | |
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| 76448 6 10 1 0 0 0 | |
| 76449 7 8 1 0 0 0 | |
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| 76453 10 25 1 0 0 0 | |
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| 76455 11 27 1 0 0 0 | |
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| 76457 12 13 2 0 0 0 | |
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| 76478 23 37 1 0 0 0 | |
| 76479 M END | |
| 76480 > <Name> | |
| 76481 44-15 | |
| 76482 | |
| 76483 > <Family> | |
| 76484 O | |
| 76485 | |
| 76486 > <PC_uM> | |
| 76487 605.000000 | |
| 76488 | |
| 76489 > <TG_uM> | |
| 76490 32.900000 | |
| 76491 | |
| 76492 > <RL_uM> | |
| 76493 30.100000 | |
| 76494 | |
| 76495 > <set> | |
| 76496 0 | |
| 76497 | |
| 76498 $$$$ | |
| 76499 44-16 | |
| 76500 Cerius2 12180216033D 1 1.00000 | |
| 76501 Structure written by MMmdl. | |
| 76502 26 28 0 0 0 0 0 0 0 0999 V2000 | |
| 76503 -3.2172 0.4193 -0.6702 N 0 0 0 0 0 0 | |
| 76504 -3.2681 -0.9225 -0.5554 C 0 0 0 0 0 0 | |
| 76505 -2.2430 -1.7327 -0.2521 N 0 0 0 0 0 0 | |
| 76506 -1.1012 -1.0561 -0.0624 C 0 0 0 0 0 0 | |
| 76507 -0.9106 0.3070 -0.1480 C 0 0 0 0 0 0 | |
| 76508 -2.0433 1.0703 -0.4710 C 0 0 0 0 0 0 | |
| 76509 0.1235 -1.5683 0.2574 N 0 0 0 0 0 0 | |
| 76510 1.0203 -0.5211 0.3586 C 0 0 0 0 0 0 | |
| 76511 0.4055 0.6304 0.1139 N 0 0 0 0 0 0 | |
| 76512 -2.0250 2.4393 -0.5957 N 0 0 0 0 0 0 | |
| 76513 -4.4780 -1.5109 -0.7681 N 0 0 0 0 0 0 | |
| 76514 2.4440 -0.6741 0.6900 C 0 0 0 0 0 0 | |
| 76515 3.0332 -1.9177 0.9344 C 0 0 0 0 0 0 | |
| 76516 4.3851 -1.9698 1.2409 C 0 0 0 0 0 0 | |
| 76517 5.1829 -0.8803 1.3202 N 0 0 0 0 0 0 | |
| 76518 4.5976 0.3146 1.0810 C 0 0 0 0 0 0 | |
| 76519 3.2562 0.4627 0.7680 C 0 0 0 0 0 0 | |
| 76520 0.3259 -2.5476 0.3943 H 0 0 0 0 0 0 | |
| 76521 -1.1649 2.9569 -0.4536 H 0 0 0 0 0 0 | |
| 76522 -2.8729 2.9391 -0.8309 H 0 0 0 0 0 0 | |
| 76523 -4.5664 -2.5135 -0.6932 H 0 0 0 0 0 0 | |
| 76524 -5.2774 -0.9396 -0.9987 H 0 0 0 0 0 0 | |
| 76525 2.4748 -2.8470 0.8939 H 0 0 0 0 0 0 | |
| 76526 4.8691 -2.9249 1.4356 H 0 0 0 0 0 0 | |
| 76527 5.2485 1.1838 1.1474 H 0 0 0 0 0 0 | |
| 76528 2.8558 1.4568 0.5884 H 0 0 0 0 0 0 | |
| 76529 1 2 2 0 0 0 | |
| 76530 1 6 1 0 0 0 | |
| 76531 2 3 1 0 0 0 | |
| 76532 2 11 1 0 0 0 | |
| 76533 3 4 2 0 0 0 | |
| 76534 4 5 1 0 0 0 | |
| 76535 4 7 1 0 0 0 | |
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| 76541 8 9 2 0 0 0 | |
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| 76543 10 19 1 0 0 0 | |
| 76544 10 20 1 0 0 0 | |
| 76545 11 21 1 0 0 0 | |
| 76546 11 22 1 0 0 0 | |
| 76547 12 13 2 0 0 0 | |
| 76548 12 17 1 0 0 0 | |
| 76549 13 14 1 0 0 0 | |
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| 76551 14 15 2 0 0 0 | |
| 76552 14 24 1 0 0 0 | |
| 76553 15 16 1 0 0 0 | |
| 76554 16 17 2 0 0 0 | |
| 76555 16 25 1 0 0 0 | |
| 76556 17 26 1 0 0 0 | |
| 76557 M END | |
| 76558 > <Name> | |
| 76559 44-16 | |
| 76560 | |
| 76561 > <Family> | |
| 76562 O | |
| 76563 | |
| 76564 > <PC_uM> | |
| 76565 18.000000 | |
| 76566 | |
| 76567 > <TG_uM> | |
| 76568 20.000000 | |
| 76569 | |
| 76570 > <RL_uM> | |
| 76571 18.000000 | |
| 76572 | |
| 76573 > <set> | |
| 76574 1 | |
| 76575 | |
| 76576 $$$$ | |
| 76577 44-17 | |
| 76578 Cerius2 12180216033D 1 1.00000 | |
| 76579 Structure written by MMmdl. | |
| 76580 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 76581 -5.0009 0.4220 -0.9904 N 0 0 0 0 0 0 | |
| 76582 -5.0629 -0.9181 -0.8627 C 0 0 0 0 0 0 | |
| 76583 -4.0408 -1.7357 -0.5694 N 0 0 0 0 0 0 | |
| 76584 -2.8894 -1.0689 -0.4053 C 0 0 0 0 0 0 | |
| 76585 -2.6869 0.2915 -0.5064 C 0 0 0 0 0 0 | |
| 76586 -3.8174 1.0630 -0.8170 C 0 0 0 0 0 0 | |
| 76587 -1.6646 -1.5902 -0.1018 N 0 0 0 0 0 0 | |
| 76588 -0.7554 -0.5515 -0.0254 C 0 0 0 0 0 0 | |
| 76589 -1.3636 0.6039 -0.2695 N 0 0 0 0 0 0 | |
| 76590 -3.7882 2.4307 -0.9543 N 0 0 0 0 0 0 | |
| 76591 -6.2820 -1.4965 -1.0496 N 0 0 0 0 0 0 | |
| 76592 0.6731 -0.7175 0.2839 C 0 0 0 0 0 0 | |
| 76593 1.2553 -1.9716 0.5061 C 0 0 0 0 0 0 | |
| 76594 2.6197 -2.0878 0.7982 C 0 0 0 0 0 0 | |
| 76595 3.4382 -0.9528 0.8757 C 0 0 0 0 0 0 | |
| 76596 2.8694 0.3202 0.6543 C 0 0 0 0 0 0 | |
| 76597 1.4967 0.4187 0.3617 C 0 0 0 0 0 0 | |
| 76598 4.8081 -1.0545 1.1681 C 0 0 0 0 0 0 | |
| 76599 5.6076 0.0873 1.2411 C 0 0 0 0 0 0 | |
| 76600 5.0481 1.3428 1.0230 C 0 0 0 0 0 0 | |
| 76601 3.6878 1.4593 0.7314 C 0 0 0 0 0 0 | |
| 76602 -1.4698 -2.5701 0.0419 H 0 0 0 0 0 0 | |
| 76603 -2.9208 2.9410 -0.8316 H 0 0 0 0 0 0 | |
| 76604 -4.6351 2.9367 -1.1796 H 0 0 0 0 0 0 | |
| 76605 -6.3789 -2.4974 -0.9643 H 0 0 0 0 0 0 | |
| 76606 -7.0795 -0.9194 -1.2718 H 0 0 0 0 0 0 | |
| 76607 0.6696 -2.8871 0.4578 H 0 0 0 0 0 0 | |
| 76608 3.0369 -3.0808 0.9649 H 0 0 0 0 0 0 | |
| 76609 1.0598 1.4034 0.1912 H 0 0 0 0 0 0 | |
| 76610 5.2647 -2.0284 1.3419 H 0 0 0 0 0 0 | |
| 76611 6.6682 -0.0051 1.4686 H 0 0 0 0 0 0 | |
| 76612 5.6703 2.2344 1.0795 H 0 0 0 0 0 0 | |
| 76613 3.2696 2.4515 0.5640 H 0 0 0 0 0 0 | |
| 76614 1 2 2 0 0 0 | |
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| 76644 18 30 1 0 0 0 | |
| 76645 19 20 1 0 0 0 | |
| 76646 19 31 1 0 0 0 | |
| 76647 20 21 2 0 0 0 | |
| 76648 20 32 1 0 0 0 | |
| 76649 21 33 1 0 0 0 | |
| 76650 M END | |
| 76651 > <Name> | |
| 76652 44-17 | |
| 76653 | |
| 76654 > <Family> | |
| 76655 O | |
| 76656 | |
| 76657 > <PC_uM> | |
| 76658 113.000000 | |
| 76659 | |
| 76660 > <TG_uM> | |
| 76661 27.000000 | |
| 76662 | |
| 76663 > <RL_uM> | |
| 76664 280.000000 | |
| 76665 | |
| 76666 > <set> | |
| 76667 0 | |
| 76668 | |
| 76669 $$$$ | |
| 76670 44-18 | |
| 76671 Cerius2 12180216033D 1 1.00000 | |
| 76672 Structure written by MMmdl. | |
| 76673 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 76674 -4.3738 -0.1353 -1.7409 N 0 0 0 0 0 0 | |
| 76675 -4.5526 -1.1754 -0.9029 C 0 0 0 0 0 0 | |
| 76676 -3.5981 -1.7984 -0.1958 N 0 0 0 0 0 0 | |
| 76677 -2.3846 -1.2687 -0.4056 C 0 0 0 0 0 0 | |
| 76678 -2.0627 -0.2102 -1.2309 C 0 0 0 0 0 0 | |
| 76679 -3.1306 0.3753 -1.9287 C 0 0 0 0 0 0 | |
| 76680 -1.2012 -1.6597 0.1507 N 0 0 0 0 0 0 | |
| 76681 -0.2035 -0.8390 -0.3394 C 0 0 0 0 0 0 | |
| 76682 -0.7070 0.0493 -1.1853 N 0 0 0 0 0 0 | |
| 76683 -2.9826 1.4368 -2.7899 N 0 0 0 0 0 0 | |
| 76684 -5.8262 -1.6373 -0.7614 N 0 0 0 0 0 0 | |
| 76685 1.2071 -0.9845 0.0486 C 0 0 0 0 0 0 | |
| 76686 1.7862 -2.2589 -0.0555 C 0 0 0 0 0 0 | |
| 76687 3.1212 -2.4733 0.2791 C 0 0 0 0 0 0 | |
| 76688 3.9109 -1.4153 0.7274 C 0 0 0 0 0 0 | |
| 76689 3.3572 -0.1139 0.8488 C 0 0 0 0 0 0 | |
| 76690 1.9925 0.1107 0.5088 C 0 0 0 0 0 0 | |
| 76691 4.1310 0.9783 1.3076 C 0 0 0 0 0 0 | |
| 76692 3.5967 2.2589 1.4418 C 0 0 0 0 0 0 | |
| 76693 2.2686 2.4819 1.1214 C 0 0 0 0 0 0 | |
| 76694 1.4807 1.4244 0.6643 C 0 0 0 0 0 0 | |
| 76695 5.2356 -1.5479 1.0748 O 0 0 0 0 0 0 | |
| 76696 5.8243 -2.8421 0.9617 C 0 0 0 0 0 0 | |
| 76697 -1.0783 -2.4118 0.8138 H 0 0 0 0 0 0 | |
| 76698 -2.0677 1.8421 -2.9527 H 0 0 0 0 0 0 | |
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| 76700 -6.0104 -2.4147 -0.1447 H 0 0 0 0 0 0 | |
| 76701 -6.5763 -1.1985 -1.2746 H 0 0 0 0 0 0 | |
| 76702 1.2022 -3.1052 -0.4172 H 0 0 0 0 0 0 | |
| 76703 3.5095 -3.4825 0.1717 H 0 0 0 0 0 0 | |
| 76704 5.1792 0.8367 1.5728 H 0 0 0 0 0 0 | |
| 76705 4.2202 3.0763 1.7989 H 0 0 0 0 0 0 | |
| 76706 1.8387 3.4764 1.2253 H 0 0 0 0 0 0 | |
| 76707 0.4403 1.6458 0.4281 H 0 0 0 0 0 0 | |
| 76708 6.8696 -2.7594 1.2746 H 0 0 0 0 0 0 | |
| 76709 5.8141 -3.1897 -0.0764 H 0 0 0 0 0 0 | |
| 76710 5.3327 -3.5577 1.6286 H 0 0 0 0 0 0 | |
| 76711 1 2 2 0 0 0 | |
| 76712 1 6 1 0 0 0 | |
| 76713 2 3 1 0 0 0 | |
| 76714 2 11 1 0 0 0 | |
| 76715 3 4 2 0 0 0 | |
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| 76723 8 9 2 0 0 0 | |
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| 76731 13 14 1 0 0 0 | |
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| 76750 23 37 1 0 0 0 | |
| 76751 M END | |
| 76752 > <Name> | |
| 76753 44-18 | |
| 76754 | |
| 76755 > <Family> | |
| 76756 O | |
| 76757 | |
| 76758 > <PC_uM> | |
| 76759 13.000000 | |
| 76760 | |
| 76761 > <TG_uM> | |
| 76762 13.000000 | |
| 76763 | |
| 76764 > <RL_uM> | |
| 76765 13.000000 | |
| 76766 | |
| 76767 > <set> | |
| 76768 2 | |
| 76769 | |
| 76770 $$$$ | |
| 76771 44-19 | |
| 76772 Cerius2 12180216033D 1 1.00000 | |
| 76773 Structure written by MMmdl. | |
| 76774 42 46 0 0 0 0 0 0 0 0999 V2000 | |
| 76775 -0.8855 1.5634 0.3767 N 0 0 0 0 0 0 | |
| 76776 -0.0703 0.4516 0.3287 C 0 0 0 0 0 0 | |
| 76777 -0.7664 -0.6527 0.5437 N 0 0 0 0 0 0 | |
| 76778 -2.0566 -0.2337 0.7335 C 0 0 0 0 0 0 | |
| 76779 -3.0991 -1.0412 0.9851 N 0 0 0 0 0 0 | |
| 76780 -4.2529 -0.3880 1.1356 C 0 0 0 0 0 0 | |
| 76781 -4.4295 0.9443 1.0568 N 0 0 0 0 0 0 | |
| 76782 -3.3787 1.7497 0.8038 C 0 0 0 0 0 0 | |
| 76783 -2.1577 1.1364 0.6372 C 0 0 0 0 0 0 | |
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| 76810 4.8966 -0.3049 -2.7559 H 0 0 0 0 0 0 | |
| 76811 2.9493 1.0569 -2.2352 H 0 0 0 0 0 0 | |
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| 76816 -5.2852 -2.1409 1.4656 H 0 0 0 0 0 0 | |
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| 76862 24 42 1 0 0 0 | |
| 76863 M END | |
| 76864 > <Name> | |
| 76865 44-19 | |
| 76866 | |
| 76867 > <Family> | |
| 76868 O | |
| 76869 | |
| 76870 > <PC_uM> | |
| 76871 35.000000 | |
| 76872 | |
| 76873 > <TG_uM> | |
| 76874 30.500000 | |
| 76875 | |
| 76876 > <RL_uM> | |
| 76877 29.800000 | |
| 76878 | |
| 76879 > <set> | |
| 76880 2 | |
| 76881 | |
| 76882 $$$$ | |
| 76883 44-20 | |
| 76884 Cerius2 12180216033D 1 1.00000 | |
| 76885 Structure written by MMmdl. | |
| 76886 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 76887 -3.4255 -0.1029 -2.6862 N 0 0 0 0 0 0 | |
| 76888 -3.2305 -1.4333 -2.7760 C 0 0 0 0 0 0 | |
| 76889 -2.0653 -2.0779 -2.6163 N 0 0 0 0 0 0 | |
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| 76891 -1.1149 0.1353 -2.2238 C 0 0 0 0 0 0 | |
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| 76893 0.2539 -1.5622 -2.1266 N 0 0 0 0 0 0 | |
| 76894 0.9406 -0.3922 -1.8774 C 0 0 0 0 0 0 | |
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| 76949 M END | |
| 76950 > <Name> | |
| 76951 44-20 | |
| 76952 | |
| 76953 > <Family> | |
| 76954 O | |
| 76955 | |
| 76956 > <PC_uM> | |
| 76957 9.800000 | |
| 76958 | |
| 76959 > <TG_uM> | |
| 76960 0.500000 | |
| 76961 | |
| 76962 > <RL_uM> | |
| 76963 1.600000 | |
| 76964 | |
| 76965 > <set> | |
| 76966 2 | |
| 76967 | |
| 76968 $$$$ | |
| 76969 44-21 | |
| 76970 Cerius2 12180216033D 1 1.00000 | |
| 76971 Structure written by MMmdl. | |
| 76972 44 46 0 0 0 0 0 0 0 0999 V2000 | |
| 76973 -5.7000 -0.8335 -1.1608 N 0 0 0 0 0 0 | |
| 76974 -5.6899 -2.1771 -1.0593 C 0 0 0 0 0 0 | |
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| 77063 M END | |
| 77064 > <Name> | |
| 77065 44-21 | |
| 77066 | |
| 77067 > <Family> | |
| 77068 O | |
| 77069 | |
| 77070 > <PC_uM> | |
| 77071 34.000000 | |
| 77072 | |
| 77073 > <TG_uM> | |
| 77074 34.000000 | |
| 77075 | |
| 77076 > <RL_uM> | |
| 77077 34.000000 | |
| 77078 | |
| 77079 > <set> | |
| 77080 1 | |
| 77081 | |
| 77082 $$$$ | |
| 77083 44-22 | |
| 77084 Cerius2 12180216033D 1 1.00000 | |
| 77085 Structure written by MMmdl. | |
| 77086 40 42 0 0 0 0 0 0 0 0999 V2000 | |
| 77087 -4.9493 -0.6441 -1.7454 N 0 0 0 0 0 0 | |
| 77088 -5.0225 -1.9541 -1.4384 C 0 0 0 0 0 0 | |
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| 77169 M END | |
| 77170 > <Name> | |
| 77171 44-22 | |
| 77172 | |
| 77173 > <Family> | |
| 77174 O | |
| 77175 | |
| 77176 > <PC_uM> | |
| 77177 29.000000 | |
| 77178 | |
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| 77181 | |
| 77182 > <RL_uM> | |
| 77183 29.000000 | |
| 77184 | |
| 77185 > <set> | |
| 77186 2 | |
| 77187 | |
| 77188 $$$$ | |
| 77189 44-23 | |
| 77190 Cerius2 12180216033D 1 1.00000 | |
| 77191 Structure written by MMmdl. | |
| 77192 37 40 0 0 0 0 0 0 0 0999 V2000 | |
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| 77211 0.6753 -0.3777 -1.0008 S 0 0 0 0 0 0 | |
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| 77214 6.4651 1.8841 0.8004 C 0 0 0 0 0 0 | |
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| 77218 -6.2190 2.3755 -0.2058 H 0 0 0 0 0 0 | |
| 77219 -6.9299 -3.0163 -1.9462 H 0 0 0 0 0 0 | |
| 77220 -7.8979 -1.5623 -1.7896 H 0 0 0 0 0 0 | |
| 77221 2.1753 -2.4627 0.4366 H 0 0 0 0 0 0 | |
| 77222 4.3968 -2.4660 1.4592 H 0 0 0 0 0 0 | |
| 77223 2.7287 1.6253 -0.8100 H 0 0 0 0 0 0 | |
| 77224 -0.1367 -1.6916 0.8789 H 0 0 0 0 0 0 | |
| 77225 -0.1379 0.0447 1.2412 H 0 0 0 0 0 0 | |
| 77226 6.5238 -1.2877 2.0051 H 0 0 0 0 0 0 | |
| 77227 7.9245 0.7385 1.8950 H 0 0 0 0 0 0 | |
| 77228 7.0865 2.7768 0.7533 H 0 0 0 0 0 0 | |
| 77229 4.8479 2.7918 -0.2780 H 0 0 0 0 0 0 | |
| 77230 1 2 2 0 0 0 | |
| 77231 1 6 1 0 0 0 | |
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| 77269 23 37 1 0 0 0 | |
| 77270 M END | |
| 77271 > <Name> | |
| 77272 44-23 | |
| 77273 | |
| 77274 > <Family> | |
| 77275 O | |
| 77276 | |
| 77277 > <PC_uM> | |
| 77278 105.000000 | |
| 77279 | |
| 77280 > <TG_uM> | |
| 77281 1.020000 | |
| 77282 | |
| 77283 > <RL_uM> | |
| 77284 107.000000 | |
| 77285 | |
| 77286 > <set> | |
| 77287 2 | |
| 77288 | |
| 77289 $$$$ | |
| 77290 45-15a | |
| 77291 Cerius2 12180216033D 1 1.00000 | |
| 77292 Structure written by MMmdl. | |
| 77293 46 48 0 0 0 0 0 0 0 0999 V2000 | |
| 77294 -4.2485 -0.7785 -2.9313 N 0 0 0 0 0 0 | |
| 77295 -4.6438 -1.8372 -2.2057 C 0 0 0 0 0 0 | |
| 77296 -3.8884 -2.4635 -1.3008 N 0 0 0 0 0 0 | |
| 77297 -2.6665 -1.9426 -1.1312 C 0 0 0 0 0 0 | |
| 77298 -2.1687 -0.8486 -1.8121 C 0 0 0 0 0 0 | |
| 77299 -3.0041 -0.2972 -2.7457 C 0 0 0 0 0 0 | |
| 77300 -1.6384 -2.5269 -0.2062 C 0 0 0 0 0 0 | |
| 77301 -0.6778 -1.3442 -0.0692 C 0 0 0 0 0 0 | |
| 77302 -0.7468 -0.5694 -1.4096 C 0 0 0 0 0 0 | |
| 77303 -0.3627 0.9082 -1.2454 C 0 0 0 0 0 0 | |
| 77304 1.0532 1.1081 -0.7468 C 0 0 0 0 0 0 | |
| 77305 -2.6362 0.7778 -3.5342 N 0 0 0 0 0 0 | |
| 77306 -5.9027 -2.3119 -2.4114 N 0 0 0 0 0 0 | |
| 77307 2.1410 0.8336 -1.5860 C 0 0 0 0 0 0 | |
| 77308 3.4416 1.0006 -1.1157 C 0 0 0 0 0 0 | |
| 77309 3.6700 1.4914 0.1743 C 0 0 0 0 0 0 | |
| 77310 2.5936 1.7527 1.0359 C 0 0 0 0 0 0 | |
| 77311 1.2893 1.5623 0.5644 C 0 0 0 0 0 0 | |
| 77312 2.9209 2.1851 2.2954 O 0 0 0 0 0 0 | |
| 77313 1.8452 2.4507 3.1929 C 0 0 0 0 0 0 | |
| 77314 4.9615 1.6504 0.6207 O 0 0 0 0 0 0 | |
| 77315 5.4205 2.9712 0.3124 C 0 0 0 0 0 0 | |
| 77316 4.4875 0.7422 -1.9638 O 0 0 0 0 0 0 | |
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| 77320 0.3387 -1.6726 0.1721 H 0 0 0 0 0 0 | |
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| 77329 1.9768 0.4861 -2.6044 H 0 0 0 0 0 0 | |
| 77330 0.4294 1.7602 1.2003 H 0 0 0 0 0 0 | |
| 77331 2.2782 2.7769 4.1433 H 0 0 0 0 0 0 | |
| 77332 1.2610 1.5450 3.3860 H 0 0 0 0 0 0 | |
| 77333 1.2123 3.2620 2.8188 H 0 0 0 0 0 0 | |
| 77334 6.4404 3.0672 0.6964 H 0 0 0 0 0 0 | |
| 77335 4.8009 3.7315 0.8004 H 0 0 0 0 0 0 | |
| 77336 5.4481 3.1387 -0.7696 H 0 0 0 0 0 0 | |
| 77337 5.7318 -0.7915 -2.5129 H 0 0 0 0 0 0 | |
| 77338 4.0801 -1.3043 -2.1251 H 0 0 0 0 0 0 | |
| 77339 5.2260 -0.8466 -0.8152 H 0 0 0 0 0 0 | |
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| 77341 1 6 1 0 0 0 | |
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| 77387 24 46 1 0 0 0 | |
| 77388 M END | |
| 77389 > <Name> | |
| 77390 45-15a | |
| 77391 | |
| 77392 > <Family> | |
| 77393 P | |
| 77394 | |
| 77395 > <PC_uM> | |
| 77396 >32 | |
| 77397 | |
| 77398 > <TG_uM> | |
| 77399 21.000000 | |
| 77400 | |
| 77401 > <RL_uM> | |
| 77402 69.000000 | |
| 77403 | |
| 77404 > <set> | |
| 77405 2 | |
| 77406 | |
| 77407 $$$$ | |
| 77408 45-15b | |
| 77409 Cerius2 12180216033D 1 1.00000 | |
| 77410 Structure written by MMmdl. | |
| 77411 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 77412 -2.6388 -2.2136 -3.9495 N 0 0 0 0 0 0 | |
| 77413 -2.8097 -3.5455 -3.9355 C 0 0 0 0 0 0 | |
| 77414 -1.9190 -4.4216 -3.4655 N 0 0 0 0 0 0 | |
| 77415 -0.8036 -3.8752 -2.9649 C 0 0 0 0 0 0 | |
| 77416 -0.5354 -2.5209 -2.9153 C 0 0 0 0 0 0 | |
| 77417 -1.4938 -1.7048 -3.4537 C 0 0 0 0 0 0 | |
| 77418 0.3473 -4.6818 -2.4372 C 0 0 0 0 0 0 | |
| 77419 1.0886 -3.6179 -1.6255 C 0 0 0 0 0 0 | |
| 77420 0.8285 -2.2671 -2.3352 C 0 0 0 0 0 0 | |
| 77421 2.4689 0.2621 0.1257 C 0 0 0 0 0 0 | |
| 77422 -1.3542 -0.3295 -3.5143 N 0 0 0 0 0 0 | |
| 77423 -3.9713 -4.0411 -4.4428 N 0 0 0 0 0 0 | |
| 77424 3.0687 1.4100 -0.4066 C 0 0 0 0 0 0 | |
| 77425 3.1733 2.5620 0.3700 C 0 0 0 0 0 0 | |
| 77426 2.7226 2.5659 1.6947 C 0 0 0 0 0 0 | |
| 77427 2.0912 1.4348 2.2343 C 0 0 0 0 0 0 | |
| 77428 1.9725 0.2867 1.4427 C 0 0 0 0 0 0 | |
| 77429 1.6379 1.5540 3.5228 O 0 0 0 0 0 0 | |
| 77430 0.9661 0.4280 4.0834 C 0 0 0 0 0 0 | |
| 77431 2.8350 3.7131 2.4457 O 0 0 0 0 0 0 | |
| 77432 4.0907 3.7182 3.1341 C 0 0 0 0 0 0 | |
| 77433 3.7865 3.6671 -0.1619 O 0 0 0 0 0 0 | |
| 77434 2.8228 4.4724 -0.8499 C 0 0 0 0 0 0 | |
| 77435 0.9539 -1.0704 -1.3843 C 0 0 0 0 0 0 | |
| 77436 2.3316 -0.9856 -0.7168 C 0 0 0 0 0 0 | |
| 77437 0.9577 -5.0483 -3.2686 H 0 0 0 0 0 0 | |
| 77438 0.0186 -5.5179 -1.8146 H 0 0 0 0 0 0 | |
| 77439 2.1562 -3.8455 -1.5391 H 0 0 0 0 0 0 | |
| 77440 0.6760 -3.5955 -0.6067 H 0 0 0 0 0 0 | |
| 77441 1.5363 -2.1538 -3.1672 H 0 0 0 0 0 0 | |
| 77442 -1.3651 0.1298 -2.6059 H 0 0 0 0 0 0 | |
| 77443 -0.5372 -0.0165 -4.0358 H 0 0 0 0 0 0 | |
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| 77446 3.4513 1.4093 -1.4255 H 0 0 0 0 0 0 | |
| 77447 1.4972 -0.6139 1.8250 H 0 0 0 0 0 0 | |
| 77448 0.6590 0.6960 5.0990 H 0 0 0 0 0 0 | |
| 77449 1.6369 -0.4343 4.1546 H 0 0 0 0 0 0 | |
| 77450 0.0623 0.1852 3.5149 H 0 0 0 0 0 0 | |
| 77451 4.1356 4.6297 3.7375 H 0 0 0 0 0 0 | |
| 77452 4.9290 3.7359 2.4294 H 0 0 0 0 0 0 | |
| 77453 4.1781 2.8596 3.8089 H 0 0 0 0 0 0 | |
| 77454 3.3372 5.3642 -1.2202 H 0 0 0 0 0 0 | |
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| 77456 2.4059 3.9378 -1.7104 H 0 0 0 0 0 0 | |
| 77457 0.1696 -1.1152 -0.6168 H 0 0 0 0 0 0 | |
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| 77459 2.5106 -1.8593 -0.0789 H 0 0 0 0 0 0 | |
| 77460 3.1201 -1.0004 -1.4800 H 0 0 0 0 0 0 | |
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| 77511 25 49 1 0 0 0 | |
| 77512 M END | |
| 77513 > <Name> | |
| 77514 45-15b | |
| 77515 | |
| 77516 > <Family> | |
| 77517 P | |
| 77518 | |
| 77519 > <PC_uM> | |
| 77520 1.800000 | |
| 77521 | |
| 77522 > <TG_uM> | |
| 77523 0.140000 | |
| 77524 | |
| 77525 > <RL_uM> | |
| 77526 0.510000 | |
| 77527 | |
| 77528 > <set> | |
| 77529 1 | |
| 77530 | |
| 77531 $$$$ | |
| 77532 45-15c | |
| 77533 Cerius2 12180216033D 1 1.00000 | |
| 77534 Structure written by MMmdl. | |
| 77535 52 54 0 0 0 0 0 0 0 0999 V2000 | |
| 77536 -2.7078 -3.3237 -0.5990 N 0 0 0 0 0 0 | |
| 77537 -2.6813 -4.6615 -0.4824 C 0 0 0 0 0 0 | |
| 77538 -1.5732 -5.3905 -0.3300 N 0 0 0 0 0 0 | |
| 77539 -0.4390 -4.6809 -0.2640 C 0 0 0 0 0 0 | |
| 77540 -0.3580 -3.3055 -0.3518 C 0 0 0 0 0 0 | |
| 77541 -1.5411 -2.6524 -0.5663 C 0 0 0 0 0 0 | |
| 77542 0.9217 -5.3023 -0.1437 C 0 0 0 0 0 0 | |
| 77543 1.7416 -4.1031 0.3369 C 0 0 0 0 0 0 | |
| 77544 1.0691 -2.8415 -0.2571 C 0 0 0 0 0 0 | |
| 77545 2.5534 1.2939 1.0375 C 0 0 0 0 0 0 | |
| 77546 -1.6250 -1.2879 -0.7155 N 0 0 0 0 0 0 | |
| 77547 -3.8695 -5.3240 -0.5313 N 0 0 0 0 0 0 | |
| 77548 1.2714 1.7921 1.3302 C 0 0 0 0 0 0 | |
| 77549 0.8198 2.9904 0.7676 C 0 0 0 0 0 0 | |
| 77550 1.6786 3.7091 -0.0800 C 0 0 0 0 0 0 | |
| 77551 2.9393 3.1975 -0.4121 C 0 0 0 0 0 0 | |
| 77552 3.3826 2.0066 0.1620 C 0 0 0 0 0 0 | |
| 77553 3.8192 3.8474 -1.2385 O 0 0 0 0 0 0 | |
| 77554 3.3368 3.8982 -2.5852 C 0 0 0 0 0 0 | |
| 77555 1.2525 4.9003 -0.6197 O 0 0 0 0 0 0 | |
| 77556 1.6579 5.9850 0.2228 C 0 0 0 0 0 0 | |
| 77557 -0.4159 3.5437 0.9884 O 0 0 0 0 0 0 | |
| 77558 -1.3542 2.7591 1.7224 C 0 0 0 0 0 0 | |
| 77559 3.0250 -0.0075 1.6436 C 0 0 0 0 0 0 | |
| 77560 1.3072 -1.5958 0.6073 C 0 0 0 0 0 0 | |
| 77561 2.7917 -1.2299 0.7455 C 0 0 0 0 0 0 | |
| 77562 1.2604 -5.6495 -1.1250 H 0 0 0 0 0 0 | |
| 77563 0.9408 -6.1267 0.5738 H 0 0 0 0 0 0 | |
| 77564 2.7939 -4.1894 0.0460 H 0 0 0 0 0 0 | |
| 77565 1.7094 -4.0688 1.4354 H 0 0 0 0 0 0 | |
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| 77571 0.6421 1.2157 2.0044 H 0 0 0 0 0 0 | |
| 77572 4.3752 1.6297 -0.0795 H 0 0 0 0 0 0 | |
| 77573 4.2036 4.0130 -3.2432 H 0 0 0 0 0 0 | |
| 77574 2.6913 4.7695 -2.7283 H 0 0 0 0 0 0 | |
| 77575 2.8133 2.9796 -2.8741 H 0 0 0 0 0 0 | |
| 77576 1.2905 6.9116 -0.2279 H 0 0 0 0 0 0 | |
| 77577 2.7493 6.0487 0.2885 H 0 0 0 0 0 0 | |
| 77578 1.2203 5.8961 1.2230 H 0 0 0 0 0 0 | |
| 77579 -2.3034 3.3033 1.7374 H 0 0 0 0 0 0 | |
| 77580 -1.0274 2.6296 2.7591 H 0 0 0 0 0 0 | |
| 77581 -1.5307 1.7941 1.2357 H 0 0 0 0 0 0 | |
| 77582 2.5459 -0.1587 2.6191 H 0 0 0 0 0 0 | |
| 77583 4.0989 0.0779 1.8547 H 0 0 0 0 0 0 | |
| 77584 0.8711 -1.7421 1.6039 H 0 0 0 0 0 0 | |
| 77585 0.7814 -0.7482 0.1598 H 0 0 0 0 0 0 | |
| 77586 3.3339 -2.0733 1.1886 H 0 0 0 0 0 0 | |
| 77587 3.2229 -1.0589 -0.2483 H 0 0 0 0 0 0 | |
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| 77640 26 51 1 0 0 0 | |
| 77641 26 52 1 0 0 0 | |
| 77642 M END | |
| 77643 > <Name> | |
| 77644 45-15c | |
| 77645 | |
| 77646 > <Family> | |
| 77647 P | |
| 77648 | |
| 77649 > <PC_uM> | |
| 77650 1.300000 | |
| 77651 | |
| 77652 > <TG_uM> | |
| 77653 0.140000 | |
| 77654 | |
| 77655 > <RL_uM> | |
| 77656 0.220000 | |
| 77657 | |
| 77658 > <set> | |
| 77659 0 | |
| 77660 | |
| 77661 $$$$ | |
| 77662 46-117496 | |
| 77663 Cerius2 12180216033D 1 1.00000 | |
| 77664 Structure written by MMmdl. | |
| 77665 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 77666 -2.3000 -2.4681 3.8447 N 0 0 0 0 0 0 | |
| 77667 -1.9284 -3.5434 3.1458 C 0 0 0 0 0 0 | |
| 77668 -0.7729 -3.6496 2.4906 N 0 0 0 0 0 0 | |
| 77669 0.0498 -2.5827 2.5505 C 0 0 0 0 0 0 | |
| 77670 -0.2382 -1.4184 3.2371 C 0 0 0 0 0 0 | |
| 77671 -1.4593 -1.4175 3.8873 C 0 0 0 0 0 0 | |
| 77672 0.7391 -0.2751 3.2488 C 0 0 0 0 0 0 | |
| 77673 0.9256 0.3871 1.8988 C 0 0 0 0 0 0 | |
| 77674 -0.1016 1.1550 1.3290 C 0 0 0 0 0 0 | |
| 77675 0.0431 1.7576 0.0673 C 0 0 0 0 0 0 | |
| 77676 1.2614 1.6089 -0.6361 C 0 0 0 0 0 0 | |
| 77677 2.2983 0.8593 -0.0447 C 0 0 0 0 0 0 | |
| 77678 2.1219 0.2376 1.1959 C 0 0 0 0 0 0 | |
| 77679 -1.8921 -0.3333 4.6388 N 0 0 0 0 0 0 | |
| 77680 -2.7825 -4.6015 3.0995 N 0 0 0 0 0 0 | |
| 77681 3.5296 0.6992 -0.6305 O 0 0 0 0 0 0 | |
| 77682 4.4330 1.7115 -0.1685 C 0 0 0 0 0 0 | |
| 77683 1.4487 2.2077 -1.9228 N 0 0 0 0 0 0 | |
| 77684 -0.9843 2.4215 -0.5539 O 0 0 0 0 0 0 | |
| 77685 -2.1989 2.6203 0.1659 C 0 0 0 0 0 0 | |
| 77686 2.2016 1.7008 -2.9699 C 0 0 0 0 0 0 | |
| 77687 2.1511 2.5669 -4.0398 C 0 0 0 0 0 0 | |
| 77688 1.3455 3.6553 -3.6541 C 0 0 0 0 0 0 | |
| 77689 0.9300 3.4148 -2.3629 C 0 0 0 0 0 0 | |
| 77690 0.9868 -2.6973 2.0085 H 0 0 0 0 0 0 | |
| 77691 1.7025 -0.6505 3.6204 H 0 0 0 0 0 0 | |
| 77692 0.4478 0.4988 3.9693 H 0 0 0 0 0 0 | |
| 77693 -1.0282 1.2486 1.8900 H 0 0 0 0 0 0 | |
| 77694 2.9352 -0.3510 1.6187 H 0 0 0 0 0 0 | |
| 77695 -1.3142 -0.1344 5.4540 H 0 0 0 0 0 0 | |
| 77696 -2.0225 0.5242 4.1065 H 0 0 0 0 0 0 | |
| 77697 -2.5303 -5.4256 2.5743 H 0 0 0 0 0 0 | |
| 77698 -3.6669 -4.5506 3.5829 H 0 0 0 0 0 0 | |
| 77699 4.6419 1.5926 0.9000 H 0 0 0 0 0 0 | |
| 77700 4.0468 2.7161 -0.3725 H 0 0 0 0 0 0 | |
| 77701 5.3736 1.5915 -0.7142 H 0 0 0 0 0 0 | |
| 77702 -2.8661 3.2133 -0.4671 H 0 0 0 0 0 0 | |
| 77703 -2.0245 3.1860 1.0869 H 0 0 0 0 0 0 | |
| 77704 -2.6947 1.6656 0.3687 H 0 0 0 0 0 0 | |
| 77705 2.6888 0.7381 -2.8872 H 0 0 0 0 0 0 | |
| 77706 2.6404 2.4208 -4.9960 H 0 0 0 0 0 0 | |
| 77707 1.0974 4.5289 -4.2463 H 0 0 0 0 0 0 | |
| 77708 0.3330 4.0353 -1.7076 H 0 0 0 0 0 0 | |
| 77709 1 2 2 0 0 0 | |
| 77710 1 6 1 0 0 0 | |
| 77711 2 3 1 0 0 0 | |
| 77712 2 15 1 0 0 0 | |
| 77713 3 4 2 0 0 0 | |
| 77714 4 5 1 0 0 0 | |
| 77715 4 25 1 0 0 0 | |
| 77716 5 6 2 0 0 0 | |
| 77717 5 7 1 0 0 0 | |
| 77718 6 14 1 0 0 0 | |
| 77719 7 8 1 0 0 0 | |
| 77720 7 26 1 0 0 0 | |
| 77721 7 27 1 0 0 0 | |
| 77722 8 9 2 0 0 0 | |
| 77723 8 13 1 0 0 0 | |
| 77724 9 10 1 0 0 0 | |
| 77725 9 28 1 0 0 0 | |
| 77726 10 11 2 0 0 0 | |
| 77727 10 19 1 0 0 0 | |
| 77728 11 12 1 0 0 0 | |
| 77729 11 18 1 0 0 0 | |
| 77730 12 13 2 0 0 0 | |
| 77731 12 16 1 0 0 0 | |
| 77732 13 29 1 0 0 0 | |
| 77733 14 30 1 0 0 0 | |
| 77734 14 31 1 0 0 0 | |
| 77735 15 32 1 0 0 0 | |
| 77736 15 33 1 0 0 0 | |
| 77737 16 17 1 0 0 0 | |
| 77738 17 34 1 0 0 0 | |
| 77739 17 35 1 0 0 0 | |
| 77740 17 36 1 0 0 0 | |
| 77741 18 21 1 0 0 0 | |
| 77742 18 24 1 0 0 0 | |
| 77743 19 20 1 0 0 0 | |
| 77744 20 37 1 0 0 0 | |
| 77745 20 38 1 0 0 0 | |
| 77746 20 39 1 0 0 0 | |
| 77747 21 22 2 0 0 0 | |
| 77748 21 40 1 0 0 0 | |
| 77749 22 23 1 0 0 0 | |
| 77750 22 41 1 0 0 0 | |
| 77751 23 24 2 0 0 0 | |
| 77752 23 42 1 0 0 0 | |
| 77753 24 43 1 0 0 0 | |
| 77754 M END | |
| 77755 > <Name> | |
| 77756 46-117496 | |
| 77757 | |
| 77758 > <Family> | |
| 77759 Q | |
| 77760 | |
| 77761 > <PC_uM> | |
| 77762 12.800000 | |
| 77763 | |
| 77764 > <TG_uM> | |
| 77765 N/A | |
| 77766 | |
| 77767 > <RL_uM> | |
| 77768 N/A | |
| 77769 | |
| 77770 > <set> | |
| 77771 0 | |
| 77772 | |
| 77773 $$$$ | |
| 77774 46-125279 | |
| 77775 Cerius2 12180216033D 1 1.00000 | |
| 77776 Structure written by MMmdl. | |
| 77777 47 49 0 0 0 0 0 0 0 0999 V2000 | |
| 77778 -2.0012 -1.8179 4.4935 N 0 0 0 0 0 0 | |
| 77779 -2.6360 -2.8835 3.9986 C 0 0 0 0 0 0 | |
| 77780 -2.1427 -3.6761 3.0473 N 0 0 0 0 0 0 | |
| 77781 -0.9230 -3.3525 2.5709 C 0 0 0 0 0 0 | |
| 77782 -0.1821 -2.2724 3.0086 C 0 0 0 0 0 0 | |
| 77783 -0.7853 -1.5185 3.9998 C 0 0 0 0 0 0 | |
| 77784 1.1671 -1.9754 2.4138 C 0 0 0 0 0 0 | |
| 77785 1.1791 -0.8224 1.4332 C 0 0 0 0 0 0 | |
| 77786 0.4192 -0.8556 0.2628 C 0 0 0 0 0 0 | |
| 77787 0.4411 0.2141 -0.6567 C 0 0 0 0 0 0 | |
| 77788 1.2751 1.3505 -0.4780 C 0 0 0 0 0 0 | |
| 77789 2.0030 1.3611 0.7417 C 0 0 0 0 0 0 | |
| 77790 1.9765 0.2964 1.6607 C 0 0 0 0 0 0 | |
| 77791 -0.1645 -0.4052 4.5520 N 0 0 0 0 0 0 | |
| 77792 -3.8656 -3.1827 4.4981 N 0 0 0 0 0 0 | |
| 77793 2.8130 2.4264 1.0783 O 0 0 0 0 0 0 | |
| 77794 2.1645 3.2460 2.0602 C 0 0 0 0 0 0 | |
| 77795 1.3719 2.3735 -1.4099 N 0 0 0 0 0 0 | |
| 77796 -0.3000 0.0911 -1.8131 O 0 0 0 0 0 0 | |
| 77797 -1.6776 -0.2144 -1.5717 C 0 0 0 0 0 0 | |
| 77798 0.4408 2.5996 -2.5220 C 0 0 0 0 0 0 | |
| 77799 0.8629 3.9514 -3.0919 C 0 0 0 0 0 0 | |
| 77800 2.3634 3.9469 -2.8719 C 0 0 0 0 0 0 | |
| 77801 2.4960 3.3168 -1.4879 C 0 0 0 0 0 0 | |
| 77802 -0.5453 -4.0143 1.7939 H 0 0 0 0 0 0 | |
| 77803 1.5598 -2.8628 1.8989 H 0 0 0 0 0 0 | |
| 77804 1.8780 -1.7918 3.2303 H 0 0 0 0 0 0 | |
| 77805 -0.1782 -1.7390 0.0454 H 0 0 0 0 0 0 | |
| 77806 2.5916 0.3517 2.5580 H 0 0 0 0 0 0 | |
| 77807 0.7057 -0.6132 5.0386 H 0 0 0 0 0 0 | |
| 77808 -0.0008 0.3464 3.8852 H 0 0 0 0 0 0 | |
| 77809 -4.3681 -3.9838 4.1456 H 0 0 0 0 0 0 | |
| 77810 -4.2675 -2.5981 5.2161 H 0 0 0 0 0 0 | |
| 77811 2.7350 4.1754 2.1452 H 0 0 0 0 0 0 | |
| 77812 2.1650 2.7557 3.0388 H 0 0 0 0 0 0 | |
| 77813 1.1424 3.5008 1.7582 H 0 0 0 0 0 0 | |
| 77814 -2.2461 0.1118 -2.4477 H 0 0 0 0 0 0 | |
| 77815 -2.0709 0.3170 -0.6978 H 0 0 0 0 0 0 | |
| 77816 -1.8171 -1.2943 -1.4650 H 0 0 0 0 0 0 | |
| 77817 -0.6022 2.6377 -2.1920 H 0 0 0 0 0 0 | |
| 77818 0.5659 1.8290 -3.2911 H 0 0 0 0 0 0 | |
| 77819 0.4005 4.7648 -2.5201 H 0 0 0 0 0 0 | |
| 77820 0.5863 4.0698 -4.1431 H 0 0 0 0 0 0 | |
| 77821 2.8073 4.9452 -2.9208 H 0 0 0 0 0 0 | |
| 77822 2.8521 3.3152 -3.6236 H 0 0 0 0 0 0 | |
| 77823 3.4680 2.8219 -1.3929 H 0 0 0 0 0 0 | |
| 77824 2.3927 4.0947 -0.7241 H 0 0 0 0 0 0 | |
| 77825 1 2 2 0 0 0 | |
| 77826 1 6 1 0 0 0 | |
| 77827 2 3 1 0 0 0 | |
| 77828 2 15 1 0 0 0 | |
| 77829 3 4 2 0 0 0 | |
| 77830 4 5 1 0 0 0 | |
| 77831 4 25 1 0 0 0 | |
| 77832 5 6 2 0 0 0 | |
| 77833 5 7 1 0 0 0 | |
| 77834 6 14 1 0 0 0 | |
| 77835 7 8 1 0 0 0 | |
| 77836 7 26 1 0 0 0 | |
| 77837 7 27 1 0 0 0 | |
| 77838 8 9 2 0 0 0 | |
| 77839 8 13 1 0 0 0 | |
| 77840 9 10 1 0 0 0 | |
| 77841 9 28 1 0 0 0 | |
| 77842 10 11 2 0 0 0 | |
| 77843 10 19 1 0 0 0 | |
| 77844 11 12 1 0 0 0 | |
| 77845 11 18 1 0 0 0 | |
| 77846 12 13 2 0 0 0 | |
| 77847 12 16 1 0 0 0 | |
| 77848 13 29 1 0 0 0 | |
| 77849 14 30 1 0 0 0 | |
| 77850 14 31 1 0 0 0 | |
| 77851 15 32 1 0 0 0 | |
| 77852 15 33 1 0 0 0 | |
| 77853 16 17 1 0 0 0 | |
| 77854 17 34 1 0 0 0 | |
| 77855 17 35 1 0 0 0 | |
| 77856 17 36 1 0 0 0 | |
| 77857 18 21 1 0 0 0 | |
| 77858 18 24 1 0 0 0 | |
| 77859 19 20 1 0 0 0 | |
| 77860 20 37 1 0 0 0 | |
| 77861 20 38 1 0 0 0 | |
| 77862 20 39 1 0 0 0 | |
| 77863 21 22 1 0 0 0 | |
| 77864 21 40 1 0 0 0 | |
| 77865 21 41 1 0 0 0 | |
| 77866 22 23 1 0 0 0 | |
| 77867 22 42 1 0 0 0 | |
| 77868 22 43 1 0 0 0 | |
| 77869 23 24 1 0 0 0 | |
| 77870 23 44 1 0 0 0 | |
| 77871 23 45 1 0 0 0 | |
| 77872 24 46 1 0 0 0 | |
| 77873 24 47 1 0 0 0 | |
| 77874 M END | |
| 77875 > <Name> | |
| 77876 46-125279 | |
| 77877 | |
| 77878 > <Family> | |
| 77879 Q | |
| 77880 | |
| 77881 > <PC_uM> | |
| 77882 50.200000 | |
| 77883 | |
| 77884 > <TG_uM> | |
| 77885 N/A | |
| 77886 | |
| 77887 > <RL_uM> | |
| 77888 N/A | |
| 77889 | |
| 77890 > <set> | |
| 77891 2 | |
| 77892 | |
| 77893 $$$$ | |
| 77894 46-134670 | |
| 77895 Cerius2 12180216033D 1 1.00000 | |
| 77896 Structure written by MMmdl. | |
| 77897 35 37 0 0 0 0 0 0 0 0999 V2000 | |
| 77898 -4.4818 0.9677 -0.4492 N 0 0 0 0 0 0 | |
| 77899 -4.7257 0.5132 0.7826 C 0 0 0 0 0 0 | |
| 77900 -3.9028 0.6724 1.8183 N 0 0 0 0 0 0 | |
| 77901 -2.7525 1.3309 1.5708 C 0 0 0 0 0 0 | |
| 77902 -2.4021 1.8446 0.3369 C 0 0 0 0 0 0 | |
| 77903 -3.3363 1.6413 -0.6614 C 0 0 0 0 0 0 | |
| 77904 -1.0774 2.5286 0.1465 C 0 0 0 0 0 0 | |
| 77905 0.0847 1.5662 0.0325 C 0 0 0 0 0 0 | |
| 77906 0.3249 0.8762 -1.1604 C 0 0 0 0 0 0 | |
| 77907 1.3868 -0.0334 -1.2702 C 0 0 0 0 0 0 | |
| 77908 2.2320 -0.2739 -0.1706 C 0 0 0 0 0 0 | |
| 77909 1.9909 0.4184 1.0314 C 0 0 0 0 0 0 | |
| 77910 0.9274 1.3288 1.1233 C 0 0 0 0 0 0 | |
| 77911 -3.1316 2.0535 -1.9619 N 0 0 0 0 0 0 | |
| 77912 -5.8895 -0.1585 0.9969 N 0 0 0 0 0 0 | |
| 77913 2.8561 0.1302 2.5074 Cl 0 0 0 0 0 0 | |
| 77914 3.3033 -1.2003 -0.2690 N 0 0 0 0 0 0 | |
| 77915 1.6373 -0.7047 -2.8502 Cl 0 0 0 0 0 0 | |
| 77916 3.2317 -2.4866 -0.7705 C 0 0 0 0 0 0 | |
| 77917 4.4750 -3.0751 -0.6882 C 0 0 0 0 0 0 | |
| 77918 5.3500 -2.1236 -0.1235 C 0 0 0 0 0 0 | |
| 77919 4.6113 -0.9868 0.1233 C 0 0 0 0 0 0 | |
| 77920 -2.0910 1.4333 2.4291 H 0 0 0 0 0 0 | |
| 77921 -0.9101 3.2149 0.9882 H 0 0 0 0 0 0 | |
| 77922 -1.0833 3.1828 -0.7333 H 0 0 0 0 0 0 | |
| 77923 -0.3167 1.0612 -2.0218 H 0 0 0 0 0 0 | |
| 77924 0.7431 1.8452 2.0652 H 0 0 0 0 0 0 | |
| 77925 -2.6971 2.9541 -2.1296 H 0 0 0 0 0 0 | |
| 77926 -3.8880 1.8324 -2.6031 H 0 0 0 0 0 0 | |
| 77927 -6.0946 -0.5227 1.9153 H 0 0 0 0 0 0 | |
| 77928 -6.5306 -0.3034 0.2312 H 0 0 0 0 0 0 | |
| 77929 2.2899 -2.8958 -1.1146 H 0 0 0 0 0 0 | |
| 77930 4.7193 -4.0848 -0.9977 H 0 0 0 0 0 0 | |
| 77931 6.4076 -2.2477 0.0793 H 0 0 0 0 0 0 | |
| 77932 4.9217 -0.0283 0.5201 H 0 0 0 0 0 0 | |
| 77933 1 2 2 0 0 0 | |
| 77934 1 6 1 0 0 0 | |
| 77935 2 3 1 0 0 0 | |
| 77936 2 15 1 0 0 0 | |
| 77937 3 4 2 0 0 0 | |
| 77938 4 5 1 0 0 0 | |
| 77939 4 23 1 0 0 0 | |
| 77940 5 6 2 0 0 0 | |
| 77941 5 7 1 0 0 0 | |
| 77942 6 14 1 0 0 0 | |
| 77943 7 8 1 0 0 0 | |
| 77944 7 24 1 0 0 0 | |
| 77945 7 25 1 0 0 0 | |
| 77946 8 9 2 0 0 0 | |
| 77947 8 13 1 0 0 0 | |
| 77948 9 10 1 0 0 0 | |
| 77949 9 26 1 0 0 0 | |
| 77950 10 11 2 0 0 0 | |
| 77951 10 18 1 0 0 0 | |
| 77952 11 12 1 0 0 0 | |
| 77953 11 17 1 0 0 0 | |
| 77954 12 13 2 0 0 0 | |
| 77955 12 16 1 0 0 0 | |
| 77956 13 27 1 0 0 0 | |
| 77957 14 28 1 0 0 0 | |
| 77958 14 29 1 0 0 0 | |
| 77959 15 30 1 0 0 0 | |
| 77960 15 31 1 0 0 0 | |
| 77961 17 19 1 0 0 0 | |
| 77962 17 22 1 0 0 0 | |
| 77963 19 20 2 0 0 0 | |
| 77964 19 32 1 0 0 0 | |
| 77965 20 21 1 0 0 0 | |
| 77966 20 33 1 0 0 0 | |
| 77967 21 22 2 0 0 0 | |
| 77968 21 34 1 0 0 0 | |
| 77969 22 35 1 0 0 0 | |
| 77970 M END | |
| 77971 > <Name> | |
| 77972 46-134670 | |
| 77973 | |
| 77974 > <Family> | |
| 77975 Q | |
| 77976 | |
| 77977 > <PC_uM> | |
| 77978 6.400000 | |
| 77979 | |
| 77980 > <TG_uM> | |
| 77981 N/A | |
| 77982 | |
| 77983 > <RL_uM> | |
| 77984 N/A | |
| 77985 | |
| 77986 > <set> | |
| 77987 2 | |
| 77988 | |
| 77989 $$$$ | |
| 77990 46-135705 | |
| 77991 Cerius2 12180216033D 1 1.00000 | |
| 77992 Structure written by MMmdl. | |
| 77993 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 77994 -1.7565 -1.4696 4.5226 N 0 0 0 0 0 0 | |
| 77995 -2.3446 -2.5727 4.0530 C 0 0 0 0 0 0 | |
| 77996 -1.8261 -3.3571 3.1080 N 0 0 0 0 0 0 | |
| 77997 -0.6278 -2.9852 2.6144 C 0 0 0 0 0 0 | |
| 77998 0.0669 -1.8643 3.0262 C 0 0 0 0 0 0 | |
| 77999 -0.5615 -1.1212 4.0090 C 0 0 0 0 0 0 | |
| 78000 1.3991 -1.5256 2.4182 C 0 0 0 0 0 0 | |
| 78001 1.3548 -0.4285 1.3757 C 0 0 0 0 0 0 | |
| 78002 0.6839 -0.6156 0.1628 C 0 0 0 0 0 0 | |
| 78003 0.6391 0.3955 -0.8136 C 0 0 0 0 0 0 | |
| 78004 1.3205 1.6142 -0.5854 C 0 0 0 0 0 0 | |
| 78005 2.0154 1.8078 0.6310 C 0 0 0 0 0 0 | |
| 78006 2.0095 0.7875 1.5979 C 0 0 0 0 0 0 | |
| 78007 0.0079 0.0327 4.5325 N 0 0 0 0 0 0 | |
| 78008 -3.5525 -2.9230 4.5729 N 0 0 0 0 0 0 | |
| 78009 3.0474 3.2246 1.0410 S 0 0 0 0 0 0 | |
| 78010 4.5102 2.8006 0.0510 C 0 0 0 0 0 0 | |
| 78011 1.3140 2.6324 -1.5775 N 0 0 0 0 0 0 | |
| 78012 -0.4131 0.0256 -2.2275 S 0 0 0 0 0 0 | |
| 78013 -1.8582 1.0238 -1.7657 C 0 0 0 0 0 0 | |
| 78014 1.6394 2.4763 -2.9121 C 0 0 0 0 0 0 | |
| 78015 1.5180 3.6905 -3.5525 C 0 0 0 0 0 0 | |
| 78016 1.1034 4.6318 -2.5864 C 0 0 0 0 0 0 | |
| 78017 0.9867 3.9616 -1.3883 C 0 0 0 0 0 0 | |
| 78018 -0.2261 -3.6434 1.8466 H 0 0 0 0 0 0 | |
| 78019 1.8392 -2.4170 1.9513 H 0 0 0 0 0 0 | |
| 78020 2.1007 -1.2640 3.2209 H 0 0 0 0 0 0 | |
| 78021 0.1708 -1.5611 -0.0172 H 0 0 0 0 0 0 | |
| 78022 2.5522 0.9279 2.5337 H 0 0 0 0 0 0 | |
| 78023 0.8931 -0.1184 5.0126 H 0 0 0 0 0 0 | |
| 78024 0.1214 0.7807 3.8508 H 0 0 0 0 0 0 | |
| 78025 -4.0183 -3.7536 4.2396 H 0 0 0 0 0 0 | |
| 78026 -3.9696 -2.3536 5.2931 H 0 0 0 0 0 0 | |
| 78027 5.2857 3.5533 0.2176 H 0 0 0 0 0 0 | |
| 78028 4.2667 2.7837 -1.0141 H 0 0 0 0 0 0 | |
| 78029 4.9033 1.8248 0.3496 H 0 0 0 0 0 0 | |
| 78030 -2.6504 0.8663 -2.5026 H 0 0 0 0 0 0 | |
| 78031 -1.6088 2.0873 -1.7488 H 0 0 0 0 0 0 | |
| 78032 -2.2323 0.7239 -0.7831 H 0 0 0 0 0 0 | |
| 78033 1.9620 1.5154 -3.2937 H 0 0 0 0 0 0 | |
| 78034 1.7141 3.8751 -4.6026 H 0 0 0 0 0 0 | |
| 78035 0.9044 5.6857 -2.7447 H 0 0 0 0 0 0 | |
| 78036 0.6671 4.3178 -0.4170 H 0 0 0 0 0 0 | |
| 78037 1 2 2 0 0 0 | |
| 78038 1 6 1 0 0 0 | |
| 78039 2 3 1 0 0 0 | |
| 78040 2 15 1 0 0 0 | |
| 78041 3 4 2 0 0 0 | |
| 78042 4 5 1 0 0 0 | |
| 78043 4 25 1 0 0 0 | |
| 78044 5 6 2 0 0 0 | |
| 78045 5 7 1 0 0 0 | |
| 78046 6 14 1 0 0 0 | |
| 78047 7 8 1 0 0 0 | |
| 78048 7 26 1 0 0 0 | |
| 78049 7 27 1 0 0 0 | |
| 78050 8 9 2 0 0 0 | |
| 78051 8 13 1 0 0 0 | |
| 78052 9 10 1 0 0 0 | |
| 78053 9 28 1 0 0 0 | |
| 78054 10 11 2 0 0 0 | |
| 78055 10 19 1 0 0 0 | |
| 78056 11 12 1 0 0 0 | |
| 78057 11 18 1 0 0 0 | |
| 78058 12 13 2 0 0 0 | |
| 78059 12 16 1 0 0 0 | |
| 78060 13 29 1 0 0 0 | |
| 78061 14 30 1 0 0 0 | |
| 78062 14 31 1 0 0 0 | |
| 78063 15 32 1 0 0 0 | |
| 78064 15 33 1 0 0 0 | |
| 78065 16 17 1 0 0 0 | |
| 78066 17 34 1 0 0 0 | |
| 78067 17 35 1 0 0 0 | |
| 78068 17 36 1 0 0 0 | |
| 78069 18 21 1 0 0 0 | |
| 78070 18 24 1 0 0 0 | |
| 78071 19 20 1 0 0 0 | |
| 78072 20 37 1 0 0 0 | |
| 78073 20 38 1 0 0 0 | |
| 78074 20 39 1 0 0 0 | |
| 78075 21 22 2 0 0 0 | |
| 78076 21 40 1 0 0 0 | |
| 78077 22 23 1 0 0 0 | |
| 78078 22 41 1 0 0 0 | |
| 78079 23 24 2 0 0 0 | |
| 78080 23 42 1 0 0 0 | |
| 78081 24 43 1 0 0 0 | |
| 78082 M END | |
| 78083 > <Name> | |
| 78084 46-135705 | |
| 78085 | |
| 78086 > <Family> | |
| 78087 Q | |
| 78088 | |
| 78089 > <PC_uM> | |
| 78090 5.000000 | |
| 78091 | |
| 78092 > <TG_uM> | |
| 78093 N/A | |
| 78094 | |
| 78095 > <RL_uM> | |
| 78096 N/A | |
| 78097 | |
| 78098 > <set> | |
| 78099 1 | |
| 78100 | |
| 78101 $$$$ | |
| 78102 46-118960 | |
| 78103 Cerius2 12180216033D 1 1.00000 | |
| 78104 Structure written by MMmdl. | |
| 78105 43 45 0 0 0 0 0 0 0 0999 V2000 | |
| 78106 -3.7569 1.4362 0.3739 N 0 0 0 0 0 0 | |
| 78107 -3.6991 2.0025 1.5820 C 0 0 0 0 0 0 | |
| 78108 -2.6939 2.7690 2.0051 N 0 0 0 0 0 0 | |
| 78109 -1.6782 2.9536 1.1384 C 0 0 0 0 0 0 | |
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| 78194 M END | |
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| 78212 | |
| 78213 $$$$ | |
| 78214 46-115736 | |
| 78215 Cerius2 12180216033D 1 1.00000 | |
| 78216 Structure written by MMmdl. | |
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| 78337 M END | |
| 78338 > <Name> | |
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| 78340 | |
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| 78353 > <set> | |
| 78354 1 | |
| 78355 | |
| 78356 $$$$ | |
| 78357 46-119016 | |
| 78358 Cerius2 12180216033D 1 1.00000 | |
| 78359 Structure written by MMmdl. | |
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| 78458 M END | |
| 78459 > <Name> | |
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| 78475 1 | |
| 78476 | |
| 78477 $$$$ | |
| 78478 46-464561 | |
| 78479 Cerius2 12180216033D 1 1.00000 | |
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| 78529 2.1396 4.2438 0.2096 H 0 0 0 0 0 0 | |
| 78530 -3.4343 -0.7619 -1.7217 H 0 0 0 0 0 0 | |
| 78531 -5.0445 -0.7009 -3.5972 H 0 0 0 0 0 0 | |
| 78532 -5.2341 1.3270 -5.0148 H 0 0 0 0 0 0 | |
| 78533 -3.7990 3.2997 -4.5571 H 0 0 0 0 0 0 | |
| 78534 -2.1823 3.2567 -2.6878 H 0 0 0 0 0 0 | |
| 78535 1 2 2 0 0 0 | |
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| 78537 2 3 1 0 0 0 | |
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| 78539 3 4 2 0 0 0 | |
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| 78588 29 30 2 0 0 0 | |
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| 78590 30 53 1 0 0 0 | |
| 78591 M END | |
| 78592 > <Name> | |
| 78593 46-464561 | |
| 78594 | |
| 78595 > <Family> | |
| 78596 Q | |
| 78597 | |
| 78598 > <PC_uM> | |
| 78599 1.300000 | |
| 78600 | |
| 78601 > <TG_uM> | |
| 78602 N/A | |
| 78603 | |
| 78604 > <RL_uM> | |
| 78605 N/A | |
| 78606 | |
| 78607 > <set> | |
| 78608 0 | |
| 78609 | |
| 78610 $$$$ | |
| 78611 46-118958 | |
| 78612 Cerius2 12180216033D 1 1.00000 | |
| 78613 Structure written by MMmdl. | |
| 78614 49 51 0 0 0 0 0 0 0 0999 V2000 | |
| 78615 -3.2998 -1.4007 4.4963 N 0 0 0 0 0 0 | |
| 78616 -3.9343 -2.4991 4.0789 C 0 0 0 0 0 0 | |
| 78617 -3.4227 -3.3812 3.2212 N 0 0 0 0 0 0 | |
| 78618 -2.1845 -3.1175 2.7568 C 0 0 0 0 0 0 | |
| 78619 -1.4433 -2.0092 3.1167 C 0 0 0 0 0 0 | |
| 78620 -2.0643 -1.1625 4.0178 C 0 0 0 0 0 0 | |
| 78621 -0.0712 -1.7873 2.5419 C 0 0 0 0 0 0 | |
| 78622 0.0153 -0.6832 1.5096 C 0 0 0 0 0 0 | |
| 78623 -0.8008 -0.6813 0.3725 C 0 0 0 0 0 0 | |
| 78624 -0.7194 0.3542 -0.5711 C 0 0 0 0 0 0 | |
| 78625 0.2322 1.3821 -0.4408 C 0 0 0 0 0 0 | |
| 78626 1.0769 1.3504 0.6834 C 0 0 0 0 0 0 | |
| 78627 0.9511 0.3466 1.6555 C 0 0 0 0 0 0 | |
| 78628 -1.4412 -0.0146 4.4907 N 0 0 0 0 0 0 | |
| 78629 -5.1858 -2.7361 4.5576 N 0 0 0 0 0 0 | |
| 78630 2.0711 2.2724 0.8934 O 0 0 0 0 0 0 | |
| 78631 3.3147 1.8019 0.3479 C 0 0 0 0 0 0 | |
| 78632 0.3434 2.4185 -1.4184 N 0 0 0 0 0 0 | |
| 78633 -1.6236 0.3061 -1.6031 O 0 0 0 0 0 0 | |
| 78634 -2.8572 0.9326 -1.2133 C 0 0 0 0 0 0 | |
| 78635 0.0820 2.3119 -2.7748 C 0 0 0 0 0 0 | |
| 78636 0.3218 3.5214 -3.3897 C 0 0 0 0 0 0 | |
| 78637 0.7409 4.4191 -2.3896 C 0 0 0 0 0 0 | |
| 78638 0.7409 3.7269 -1.1985 C 0 0 0 0 0 0 | |
| 78639 -3.7627 0.9823 -2.4296 C 0 0 0 0 0 0 | |
| 78640 4.3185 2.9360 0.4371 C 0 0 0 0 0 0 | |
| 78641 -1.7931 -3.8523 2.0557 H 0 0 0 0 0 0 | |
| 78642 0.3007 -2.7096 2.0752 H 0 0 0 0 0 0 | |
| 78643 0.6220 -1.5923 3.3709 H 0 0 0 0 0 0 | |
| 78644 -1.5278 -1.4774 0.2191 H 0 0 0 0 0 0 | |
| 78645 1.6111 0.3643 2.5222 H 0 0 0 0 0 0 | |
| 78646 -0.5941 -0.1934 5.0272 H 0 0 0 0 0 0 | |
| 78647 -1.2349 0.6681 3.7637 H 0 0 0 0 0 0 | |
| 78648 -5.6935 -3.5500 4.2449 H 0 0 0 0 0 0 | |
| 78649 -5.6115 -2.0775 5.1922 H 0 0 0 0 0 0 | |
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| 78654 -0.2137 1.3678 -3.2131 H 0 0 0 0 0 0 | |
| 78655 0.2122 3.7260 -4.4483 H 0 0 0 0 0 0 | |
| 78656 1.0079 5.4618 -2.5156 H 0 0 0 0 0 0 | |
| 78657 0.9647 4.0807 -0.2012 H 0 0 0 0 0 0 | |
| 78658 -4.7260 1.4368 -2.1819 H 0 0 0 0 0 0 | |
| 78659 -3.9381 -0.0244 -2.8224 H 0 0 0 0 0 0 | |
| 78660 -3.2959 1.5611 -3.2331 H 0 0 0 0 0 0 | |
| 78661 5.2909 2.6292 0.0413 H 0 0 0 0 0 0 | |
| 78662 4.4446 3.2587 1.4756 H 0 0 0 0 0 0 | |
| 78663 3.9667 3.8068 -0.1259 H 0 0 0 0 0 0 | |
| 78664 1 2 2 0 0 0 | |
| 78665 1 6 1 0 0 0 | |
| 78666 2 3 1 0 0 0 | |
| 78667 2 15 1 0 0 0 | |
| 78668 3 4 2 0 0 0 | |
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| 78673 6 14 1 0 0 0 | |
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| 78681 10 11 2 0 0 0 | |
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| 78683 11 12 1 0 0 0 | |
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| 78702 21 22 2 0 0 0 | |
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| 78704 22 23 1 0 0 0 | |
| 78705 22 41 1 0 0 0 | |
| 78706 23 24 2 0 0 0 | |
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| 78712 26 47 1 0 0 0 | |
| 78713 26 48 1 0 0 0 | |
| 78714 26 49 1 0 0 0 | |
| 78715 M END | |
| 78716 > <Name> | |
| 78717 46-118958 | |
| 78718 | |
| 78719 > <Family> | |
| 78720 Q | |
| 78721 | |
| 78722 > <PC_uM> | |
| 78723 0.800000 | |
| 78724 | |
| 78725 > <TG_uM> | |
| 78726 N/A | |
| 78727 | |
| 78728 > <RL_uM> | |
| 78729 N/A | |
| 78730 | |
| 78731 > <set> | |
| 78732 1 | |
| 78733 | |
| 78734 $$$$ | |
| 78735 46-084484 | |
| 78736 Cerius2 12180216033D 1 1.00000 | |
| 78737 Structure written by MMmdl. | |
| 78738 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 78739 -3.1984 -1.7973 3.1429 N 0 0 0 0 0 0 | |
| 78740 -3.1558 -3.0458 2.6710 C 0 0 0 0 0 0 | |
| 78741 -2.0623 -3.6243 2.1738 N 0 0 0 0 0 0 | |
| 78742 -0.9408 -2.8763 2.1616 C 0 0 0 0 0 0 | |
| 78743 -0.8735 -1.5780 2.6283 C 0 0 0 0 0 0 | |
| 78744 -2.0656 -1.0718 3.1166 C 0 0 0 0 0 0 | |
| 78745 0.4182 -0.8063 2.5692 C 0 0 0 0 0 0 | |
| 78746 0.6655 0.0741 1.3505 C 0 0 0 0 0 0 | |
| 78747 -0.2439 0.1172 0.2748 C 0 0 0 0 0 0 | |
| 78748 -0.0077 0.9271 -0.8387 C 0 0 0 0 0 0 | |
| 78749 1.1215 1.7425 -0.8948 C 0 0 0 0 0 0 | |
| 78750 2.0698 1.6784 0.1310 C 0 0 0 0 0 0 | |
| 78751 1.8338 0.8694 1.2599 C 0 0 0 0 0 0 | |
| 78752 -2.1600 0.2206 3.6162 N 0 0 0 0 0 0 | |
| 78753 -4.3022 -3.7783 2.6974 N 0 0 0 0 0 0 | |
| 78754 3.1951 2.4680 0.0718 O 0 0 0 0 0 0 | |
| 78755 4.1760 1.8750 -0.7876 C 0 0 0 0 0 0 | |
| 78756 -0.9531 0.9590 -1.8315 O 0 0 0 0 0 0 | |
| 78757 -0.6004 0.0386 -2.8705 C 0 0 0 0 0 0 | |
| 78758 3.1291 0.8691 2.6683 Br 0 0 0 0 0 0 | |
| 78759 1.3211 2.5583 -1.9804 O 0 0 0 0 0 0 | |
| 78760 0.7548 3.8491 -1.7286 C 0 0 0 0 0 0 | |
| 78761 -0.0639 -3.3703 1.7472 H 0 0 0 0 0 0 | |
| 78762 1.2431 -1.5286 2.6375 H 0 0 0 0 0 0 | |
| 78763 0.4801 -0.1871 3.4730 H 0 0 0 0 0 0 | |
| 78764 -1.1567 -0.4748 0.2828 H 0 0 0 0 0 0 | |
| 78765 -1.6095 0.3843 4.4573 H 0 0 0 0 0 0 | |
| 78766 -1.9490 0.9468 2.9341 H 0 0 0 0 0 0 | |
| 78767 -4.2987 -4.7248 2.3475 H 0 0 0 0 0 0 | |
| 78768 -5.1474 -3.3701 3.0679 H 0 0 0 0 0 0 | |
| 78769 5.1120 2.4249 -0.6515 H 0 0 0 0 0 0 | |
| 78770 3.8826 1.9626 -1.8382 H 0 0 0 0 0 0 | |
| 78771 4.3582 0.8257 -0.5295 H 0 0 0 0 0 0 | |
| 78772 -1.3896 0.0725 -3.6275 H 0 0 0 0 0 0 | |
| 78773 -0.5411 -0.9857 -2.4861 H 0 0 0 0 0 0 | |
| 78774 0.3426 0.3222 -3.3497 H 0 0 0 0 0 0 | |
| 78775 0.9276 4.4669 -2.6148 H 0 0 0 0 0 0 | |
| 78776 1.2402 4.3354 -0.8756 H 0 0 0 0 0 0 | |
| 78777 -0.3264 3.7828 -1.5660 H 0 0 0 0 0 0 | |
| 78778 1 2 2 0 0 0 | |
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| 78782 3 4 2 0 0 0 | |
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| 78785 5 6 2 0 0 0 | |
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| 78814 21 22 1 0 0 0 | |
| 78815 22 37 1 0 0 0 | |
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| 78817 22 39 1 0 0 0 | |
| 78818 M END | |
| 78819 > <Name> | |
| 78820 46-084484 | |
| 78821 | |
| 78822 > <Family> | |
| 78823 Q | |
| 78824 | |
| 78825 > <PC_uM> | |
| 78826 0.950000 | |
| 78827 | |
| 78828 > <TG_uM> | |
| 78829 N/A | |
| 78830 | |
| 78831 > <RL_uM> | |
| 78832 N/A | |
| 78833 | |
| 78834 > <set> | |
| 78835 2 | |
| 78836 | |
| 78837 $$$$ | |
| 78838 46-182049 | |
| 78839 Cerius2 12180216033D 1 1.00000 | |
| 78840 Structure written by MMmdl. | |
| 78841 41 43 0 0 0 0 0 0 0 0999 V2000 | |
| 78842 -1.9015 -2.1636 2.5000 N 0 0 0 0 0 0 | |
| 78843 -1.8019 -3.3970 1.9996 C 0 0 0 0 0 0 | |
| 78844 -0.6668 -3.9376 1.5587 N 0 0 0 0 0 0 | |
| 78845 0.4337 -3.1620 1.6323 C 0 0 0 0 0 0 | |
| 78846 0.4432 -1.8707 2.1249 C 0 0 0 0 0 0 | |
| 78847 -0.7870 -1.4101 2.5588 C 0 0 0 0 0 0 | |
| 78848 1.7232 -1.0759 2.1636 C 0 0 0 0 0 0 | |
| 78849 1.8453 -0.0101 1.0819 C 0 0 0 0 0 0 | |
| 78850 1.8853 -0.4557 -0.2632 C 0 0 0 0 0 0 | |
| 78851 1.9966 0.4354 -1.3313 C 0 0 0 0 0 0 | |
| 78852 2.1043 1.8012 -1.0511 C 0 0 0 0 0 0 | |
| 78853 2.0734 2.2722 0.2705 C 0 0 0 0 0 0 | |
| 78854 1.9456 1.3751 1.3490 C 0 0 0 0 0 0 | |
| 78855 -0.9468 -0.1463 3.1080 N 0 0 0 0 0 0 | |
| 78856 -2.9303 -4.1549 1.9371 N 0 0 0 0 0 0 | |
| 78857 2.1257 3.6363 0.4292 O 0 0 0 0 0 0 | |
| 78858 2.0152 0.0838 -2.6555 O 0 0 0 0 0 0 | |
| 78859 1.8726 -1.3006 -2.9667 C 0 0 0 0 0 0 | |
| 78860 1.9035 1.9407 2.6990 C 0 0 0 0 0 0 | |
| 78861 2.1802 2.7024 -2.0913 O 0 0 0 0 0 0 | |
| 78862 3.5524 2.9568 -2.4137 C 0 0 0 0 0 0 | |
| 78863 2.5165 4.1333 1.7158 C 0 0 0 0 0 0 | |
| 78864 2.1838 3.2369 2.8598 C 0 0 0 0 0 0 | |
| 78865 1.3458 -3.6304 1.2667 H 0 0 0 0 0 0 | |
| 78866 2.5815 -1.7534 2.0472 H 0 0 0 0 0 0 | |
| 78867 1.8515 -0.6744 3.1721 H 0 0 0 0 0 0 | |
| 78868 1.8259 -1.5257 -0.4489 H 0 0 0 0 0 0 | |
| 78869 -0.4550 -0.0087 3.9885 H 0 0 0 0 0 0 | |
| 78870 -0.7203 0.6158 2.4726 H 0 0 0 0 0 0 | |
| 78871 -2.8836 -5.0913 1.5641 H 0 0 0 0 0 0 | |
| 78872 -3.8059 -3.7745 2.2641 H 0 0 0 0 0 0 | |
| 78873 1.8868 -1.3994 -4.0563 H 0 0 0 0 0 0 | |
| 78874 0.9132 -1.6884 -2.6087 H 0 0 0 0 0 0 | |
| 78875 2.7113 -1.8806 -2.5684 H 0 0 0 0 0 0 | |
| 78876 1.6691 1.3313 3.5622 H 0 0 0 0 0 0 | |
| 78877 3.5721 3.6558 -3.2551 H 0 0 0 0 0 0 | |
| 78878 4.0657 2.0396 -2.7221 H 0 0 0 0 0 0 | |
| 78879 4.0776 3.4226 -1.5729 H 0 0 0 0 0 0 | |
| 78880 2.0007 5.0900 1.8505 H 0 0 0 0 0 0 | |
| 78881 3.5925 4.3389 1.6974 H 0 0 0 0 0 0 | |
| 78882 2.1901 3.6744 3.8546 H 0 0 0 0 0 0 | |
| 78883 1 2 2 0 0 0 | |
| 78884 1 6 1 0 0 0 | |
| 78885 2 3 1 0 0 0 | |
| 78886 2 15 1 0 0 0 | |
| 78887 3 4 2 0 0 0 | |
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| 78890 5 6 2 0 0 0 | |
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| 78902 11 12 1 0 0 0 | |
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| 78911 16 22 1 0 0 0 | |
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| 78913 18 32 1 0 0 0 | |
| 78914 18 33 1 0 0 0 | |
| 78915 18 34 1 0 0 0 | |
| 78916 19 23 2 0 0 0 | |
| 78917 19 35 1 0 0 0 | |
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| 78919 21 36 1 0 0 0 | |
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| 78921 21 38 1 0 0 0 | |
| 78922 22 23 1 0 0 0 | |
| 78923 22 39 1 0 0 0 | |
| 78924 22 40 1 0 0 0 | |
| 78925 23 41 1 0 0 0 | |
| 78926 M END | |
| 78927 > <Name> | |
| 78928 46-182049 | |
| 78929 | |
| 78930 > <Family> | |
| 78931 Q | |
| 78932 | |
| 78933 > <PC_uM> | |
| 78934 1.500000 | |
| 78935 | |
| 78936 > <TG_uM> | |
| 78937 N/A | |
| 78938 | |
| 78939 > <RL_uM> | |
| 78940 N/A | |
| 78941 | |
| 78942 > <set> | |
| 78943 2 | |
| 78944 | |
| 78945 $$$$ | |
| 78946 29-1-trimethoprim | |
| 78947 Cerius2 12180216033D 1 1.00000 | |
| 78948 Structure written by MMmdl. | |
| 78949 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 78950 -1.8605 -1.2594 3.2511 N 0 0 0 0 0 0 | |
| 78951 -2.5031 -2.2898 2.6964 C 0 0 0 0 0 0 | |
| 78952 -2.0317 -3.0083 1.6776 N 0 0 0 0 0 0 | |
| 78953 -0.8264 -2.6451 1.1947 C 0 0 0 0 0 0 | |
| 78954 -0.0789 -1.5947 1.6902 C 0 0 0 0 0 0 | |
| 78955 -0.6593 -0.9174 2.7483 C 0 0 0 0 0 0 | |
| 78956 1.2573 -1.2539 1.0889 C 0 0 0 0 0 0 | |
| 78957 1.2571 -0.0234 0.2030 C 0 0 0 0 0 0 | |
| 78958 0.4776 0.0226 -0.9701 C 0 0 0 0 0 0 | |
| 78959 0.4711 1.1591 -1.7885 C 0 0 0 0 0 0 | |
| 78960 1.2611 2.2602 -1.4250 C 0 0 0 0 0 0 | |
| 78961 2.0829 2.1989 -0.2948 C 0 0 0 0 0 0 | |
| 78962 2.0634 1.0759 0.5296 C 0 0 0 0 0 0 | |
| 78963 -0.0291 0.1555 3.3651 N 0 0 0 0 0 0 | |
| 78964 -3.7186 -2.6347 3.2022 N 0 0 0 0 0 0 | |
| 78965 2.8701 3.2600 0.0719 O 0 0 0 0 0 0 | |
| 78966 4.1244 3.1990 -0.6167 C 0 0 0 0 0 0 | |
| 78967 1.2766 3.3817 -2.2219 O 0 0 0 0 0 0 | |
| 78968 0.3254 4.3342 -1.7338 C 0 0 0 0 0 0 | |
| 78969 -0.2586 1.2965 -2.9414 O 0 0 0 0 0 0 | |
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| 79029 M END | |
| 79030 > <Name> | |
| 79031 29-1-trimethoprim | |
| 79032 | |
| 79033 > <Family> | |
| 79034 Q | |
| 79035 | |
| 79036 > <PC_uM> | |
| 79037 12.000000 | |
| 79038 | |
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| 79040 2.700000 | |
| 79041 | |
| 79042 > <RL_uM> | |
| 79043 130.000000 | |
| 79044 | |
| 79045 > <set> | |
| 79046 1 | |
| 79047 | |
| 79048 $$$$ | |
| 79049 29-3a | |
| 79050 Cerius2 12180216033D 1 1.00000 | |
| 79051 Structure written by MMmdl. | |
| 79052 47 48 0 0 0 0 0 0 0 0999 V2000 | |
| 79053 -1.6801 -2.6551 4.5300 N 0 0 0 0 0 0 | |
| 79054 -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 | |
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| 79148 M END | |
| 79149 > <Name> | |
| 79150 29-3a | |
| 79151 | |
| 79152 > <Family> | |
| 79153 Q | |
| 79154 | |
| 79155 > <PC_uM> | |
| 79156 19.000000 | |
| 79157 | |
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| 79160 | |
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| 79162 44.000000 | |
| 79163 | |
| 79164 > <set> | |
| 79165 2 | |
| 79166 | |
| 79167 $$$$ | |
| 79168 29-3b | |
| 79169 Cerius2 12180216033D 1 1.00000 | |
| 79170 Structure written by MMmdl. | |
| 79171 50 51 0 0 0 0 0 0 0 0999 V2000 | |
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| 79273 M END | |
| 79274 > <Name> | |
| 79275 29-3b | |
| 79276 | |
| 79277 > <Family> | |
| 79278 Q | |
| 79279 | |
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| 79282 | |
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| 79284 9.200000 | |
| 79285 | |
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| 79287 29.000000 | |
| 79288 | |
| 79289 > <set> | |
| 79290 0 | |
| 79291 | |
| 79292 $$$$ | |
| 79293 29-3c | |
| 79294 Cerius2 12180216033D 1 1.00000 | |
| 79295 Structure written by MMmdl. | |
| 79296 53 54 0 0 0 0 0 0 0 0999 V2000 | |
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| 79404 M END | |
| 79405 > <Name> | |
| 79406 29-3c | |
| 79407 | |
| 79408 > <Family> | |
| 79409 Q | |
| 79410 | |
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| 79412 5.600000 | |
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| 79415 5.000000 | |
| 79416 | |
| 79417 > <RL_uM> | |
| 79418 11.000000 | |
| 79419 | |
| 79420 > <set> | |
| 79421 0 | |
| 79422 | |
| 79423 $$$$ | |
| 79424 29-3d | |
| 79425 Cerius2 12180216033D 1 1.00000 | |
| 79426 Structure written by MMmdl. | |
| 79427 56 57 0 0 0 0 0 0 0 0999 V2000 | |
| 79428 0.0265 -3.4332 5.8161 N 0 0 0 0 0 0 | |
| 79429 -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 | |
| 79430 -0.1308 -5.0298 4.0877 N 0 0 0 0 0 0 | |
| 79431 1.0115 -4.5329 3.5707 C 0 0 0 0 0 0 | |
| 79432 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 | |
| 79433 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 | |
| 79434 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 | |
| 79435 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 | |
| 79436 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 | |
| 79437 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 | |
| 79438 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 | |
| 79439 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 | |
| 79440 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 | |
| 79441 1.7646 -1.9061 5.9624 N 0 0 0 0 0 0 | |
| 79442 -1.7334 -4.9297 5.7422 N 0 0 0 0 0 0 | |
| 79443 0.5607 -0.0655 0.4293 O 0 0 0 0 0 0 | |
| 79444 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 | |
| 79445 -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 | |
| 79446 -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 | |
| 79447 -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 | |
| 79448 -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 | |
| 79449 4.9069 -0.9514 3.7558 O 0 0 0 0 0 0 | |
| 79450 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 | |
| 79451 -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 | |
| 79452 -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 | |
| 79453 -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 | |
| 79454 1.3572 -5.0268 2.6649 H 0 0 0 0 0 0 | |
| 79455 3.3427 -3.7055 2.7376 H 0 0 0 0 0 0 | |
| 79456 3.7533 -2.9575 4.2564 H 0 0 0 0 0 0 | |
| 79457 1.0437 -2.1525 1.7281 H 0 0 0 0 0 0 | |
| 79458 2.5814 1.7778 0.9055 H 0 0 0 0 0 0 | |
| 79459 4.4571 1.3752 2.3574 H 0 0 0 0 0 0 | |
| 79460 2.6852 -2.1291 6.3378 H 0 0 0 0 0 0 | |
| 79461 1.8324 -1.0487 5.4171 H 0 0 0 0 0 0 | |
| 79462 -2.2182 -5.6922 5.2929 H 0 0 0 0 0 0 | |
| 79463 -2.0992 -4.5117 6.5842 H 0 0 0 0 0 0 | |
| 79464 1.0457 1.5124 -0.8338 H 0 0 0 0 0 0 | |
| 79465 0.1969 1.9693 0.6844 H 0 0 0 0 0 0 | |
| 79466 -1.8346 0.7508 -0.1363 H 0 0 0 0 0 0 | |
| 79467 -1.0040 0.3650 -1.6271 H 0 0 0 0 0 0 | |
| 79468 -0.7610 2.8248 -2.1298 H 0 0 0 0 0 0 | |
| 79469 -1.6096 3.2042 -0.6292 H 0 0 0 0 0 0 | |
| 79470 -3.6155 1.9344 -1.4502 H 0 0 0 0 0 0 | |
| 79471 -2.7652 1.5760 -2.9536 H 0 0 0 0 0 0 | |
| 79472 -2.5892 4.0393 -3.4273 H 0 0 0 0 0 0 | |
| 79473 -3.4664 4.3810 -1.9330 H 0 0 0 0 0 0 | |
| 79474 6.7579 -0.4656 4.4701 H 0 0 0 0 0 0 | |
| 79475 5.6748 0.9176 4.2732 H 0 0 0 0 0 0 | |
| 79476 6.4400 0.1301 2.8355 H 0 0 0 0 0 0 | |
| 79477 -5.4204 3.0472 -2.7889 H 0 0 0 0 0 0 | |
| 79478 -4.5419 2.7346 -4.2858 H 0 0 0 0 0 0 | |
| 79479 -4.4429 5.2122 -4.7287 H 0 0 0 0 0 0 | |
| 79480 -5.3514 5.5028 -3.2433 H 0 0 0 0 0 0 | |
| 79481 -6.8526 5.5326 -5.2076 H 0 0 0 0 0 0 | |
| 79482 -7.2706 4.1727 -4.1529 H 0 0 0 0 0 0 | |
| 79483 -6.3571 3.8894 -5.6476 H 0 0 0 0 0 0 | |
| 79484 1 2 2 0 0 0 | |
| 79485 1 6 1 0 0 0 | |
| 79486 2 3 1 0 0 0 | |
| 79487 2 15 1 0 0 0 | |
| 79488 3 4 2 0 0 0 | |
| 79489 4 5 1 0 0 0 | |
| 79490 4 27 1 0 0 0 | |
| 79491 5 6 2 0 0 0 | |
| 79492 5 7 1 0 0 0 | |
| 79493 6 14 1 0 0 0 | |
| 79494 7 8 1 0 0 0 | |
| 79495 7 28 1 0 0 0 | |
| 79496 7 29 1 0 0 0 | |
| 79497 8 9 2 0 0 0 | |
| 79498 8 13 1 0 0 0 | |
| 79499 9 10 1 0 0 0 | |
| 79500 9 30 1 0 0 0 | |
| 79501 10 11 2 0 0 0 | |
| 79502 10 16 1 0 0 0 | |
| 79503 11 12 1 0 0 0 | |
| 79504 11 31 1 0 0 0 | |
| 79505 12 13 2 0 0 0 | |
| 79506 12 32 1 0 0 0 | |
| 79507 13 22 1 0 0 0 | |
| 79508 14 33 1 0 0 0 | |
| 79509 14 34 1 0 0 0 | |
| 79510 15 35 1 0 0 0 | |
| 79511 15 36 1 0 0 0 | |
| 79512 16 17 1 0 0 0 | |
| 79513 17 18 1 0 0 0 | |
| 79514 17 37 1 0 0 0 | |
| 79515 17 38 1 0 0 0 | |
| 79516 18 19 1 0 0 0 | |
| 79517 18 39 1 0 0 0 | |
| 79518 18 40 1 0 0 0 | |
| 79519 19 20 1 0 0 0 | |
| 79520 19 41 1 0 0 0 | |
| 79521 19 42 1 0 0 0 | |
| 79522 20 21 1 0 0 0 | |
| 79523 20 43 1 0 0 0 | |
| 79524 20 44 1 0 0 0 | |
| 79525 21 24 1 0 0 0 | |
| 79526 21 45 1 0 0 0 | |
| 79527 21 46 1 0 0 0 | |
| 79528 22 23 1 0 0 0 | |
| 79529 23 47 1 0 0 0 | |
| 79530 23 48 1 0 0 0 | |
| 79531 23 49 1 0 0 0 | |
| 79532 24 25 1 0 0 0 | |
| 79533 24 50 1 0 0 0 | |
| 79534 24 51 1 0 0 0 | |
| 79535 25 26 1 0 0 0 | |
| 79536 25 52 1 0 0 0 | |
| 79537 25 53 1 0 0 0 | |
| 79538 26 54 1 0 0 0 | |
| 79539 26 55 1 0 0 0 | |
| 79540 26 56 1 0 0 0 | |
| 79541 M END | |
| 79542 > <Name> | |
| 79543 29-3d | |
| 79544 | |
| 79545 > <Family> | |
| 79546 Q | |
| 79547 | |
| 79548 > <PC_uM> | |
| 79549 44.000000 | |
| 79550 | |
| 79551 > <TG_uM> | |
| 79552 15.000000 | |
| 79553 | |
| 79554 > <RL_uM> | |
| 79555 30.000000 | |
| 79556 | |
| 79557 > <set> | |
| 79558 0 | |
| 79559 | |
| 79560 $$$$ | |
| 79561 29-3e | |
| 79562 Cerius2 12180216033D 1 1.00000 | |
| 79563 Structure written by MMmdl. | |
| 79564 59 60 0 0 0 0 0 0 0 0999 V2000 | |
| 79565 0.4284 -3.9815 5.7845 N 0 0 0 0 0 0 | |
| 79566 -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 | |
| 79567 0.2344 -5.5736 4.0533 N 0 0 0 0 0 0 | |
| 79568 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 | |
| 79569 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 | |
| 79570 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 | |
| 79571 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 | |
| 79572 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 | |
| 79573 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 | |
| 79574 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 | |
| 79575 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 | |
| 79576 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 | |
| 79577 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 | |
| 79578 2.2031 -2.4967 5.9331 N 0 0 0 0 0 0 | |
| 79579 -1.3774 -5.4217 5.6936 N 0 0 0 0 0 0 | |
| 79580 0.9643 -0.6241 0.4375 O 0 0 0 0 0 0 | |
| 79581 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 | |
| 79582 -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 | |
| 79583 -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 | |
| 79584 -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 | |
| 79585 -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 | |
| 79586 5.3029 -1.5521 3.7628 O 0 0 0 0 0 0 | |
| 79587 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 | |
| 79588 -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 | |
| 79589 -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 | |
| 79590 -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 | |
| 79591 -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 | |
| 79592 1.7191 -5.6000 2.6283 H 0 0 0 0 0 0 | |
| 79593 3.7144 -4.3066 2.6787 H 0 0 0 0 0 0 | |
| 79594 4.1644 -3.5876 4.2011 H 0 0 0 0 0 0 | |
| 79595 1.4569 -2.7344 1.6872 H 0 0 0 0 0 0 | |
| 79596 2.9648 1.2249 0.9697 H 0 0 0 0 0 0 | |
| 79597 4.8414 0.8014 2.4149 H 0 0 0 0 0 0 | |
| 79598 3.1157 -2.7430 6.3120 H 0 0 0 0 0 0 | |
| 79599 2.2964 -1.6404 5.3890 H 0 0 0 0 0 0 | |
| 79600 -1.8880 -6.1575 5.2285 H 0 0 0 0 0 0 | |
| 79601 -1.7515 -4.9789 6.5196 H 0 0 0 0 0 0 | |
| 79602 1.4302 1.0115 -0.7582 H 0 0 0 0 0 0 | |
| 79603 0.5534 1.3908 0.7655 H 0 0 0 0 0 0 | |
| 79604 -1.4394 0.1672 -0.1198 H 0 0 0 0 0 0 | |
| 79605 -0.5868 -0.1613 -1.6121 H 0 0 0 0 0 0 | |
| 79606 -0.3806 2.3203 -2.0356 H 0 0 0 0 0 0 | |
| 79607 -1.2625 2.6342 -0.5380 H 0 0 0 0 0 0 | |
| 79608 -3.2193 1.3338 -1.4333 H 0 0 0 0 0 0 | |
| 79609 -2.3384 1.0569 -2.9362 H 0 0 0 0 0 0 | |
| 79610 -2.2356 3.5254 -3.3364 H 0 0 0 0 0 0 | |
| 79611 -3.0990 3.8091 -1.8222 H 0 0 0 0 0 0 | |
| 79612 7.1496 -1.0597 4.4925 H 0 0 0 0 0 0 | |
| 79613 6.0517 0.3149 4.3180 H 0 0 0 0 0 0 | |
| 79614 6.8275 -0.4380 2.8683 H 0 0 0 0 0 0 | |
| 79615 -5.0405 2.4643 -2.6946 H 0 0 0 0 0 0 | |
| 79616 -4.1808 2.2297 -4.2171 H 0 0 0 0 0 0 | |
| 79617 -4.1316 4.7110 -4.5698 H 0 0 0 0 0 0 | |
| 79618 -4.9900 4.9436 -3.0446 H 0 0 0 0 0 0 | |
| 79619 -6.9200 3.6025 -3.9306 H 0 0 0 0 0 0 | |
| 79620 -6.0631 3.3844 -5.4584 H 0 0 0 0 0 0 | |
| 79621 -7.6999 5.2301 -5.6211 H 0 0 0 0 0 0 | |
| 79622 -6.0560 5.8631 -5.8098 H 0 0 0 0 0 0 | |
| 79623 -6.9199 6.0779 -4.2750 H 0 0 0 0 0 0 | |
| 79624 1 2 2 0 0 0 | |
| 79625 1 6 1 0 0 0 | |
| 79626 2 3 1 0 0 0 | |
| 79627 2 15 1 0 0 0 | |
| 79628 3 4 2 0 0 0 | |
| 79629 4 5 1 0 0 0 | |
| 79630 4 28 1 0 0 0 | |
| 79631 5 6 2 0 0 0 | |
| 79632 5 7 1 0 0 0 | |
| 79633 6 14 1 0 0 0 | |
| 79634 7 8 1 0 0 0 | |
| 79635 7 29 1 0 0 0 | |
| 79636 7 30 1 0 0 0 | |
| 79637 8 9 2 0 0 0 | |
| 79638 8 13 1 0 0 0 | |
| 79639 9 10 1 0 0 0 | |
| 79640 9 31 1 0 0 0 | |
| 79641 10 11 2 0 0 0 | |
| 79642 10 16 1 0 0 0 | |
| 79643 11 12 1 0 0 0 | |
| 79644 11 32 1 0 0 0 | |
| 79645 12 13 2 0 0 0 | |
| 79646 12 33 1 0 0 0 | |
| 79647 13 22 1 0 0 0 | |
| 79648 14 34 1 0 0 0 | |
| 79649 14 35 1 0 0 0 | |
| 79650 15 36 1 0 0 0 | |
| 79651 15 37 1 0 0 0 | |
| 79652 16 17 1 0 0 0 | |
| 79653 17 18 1 0 0 0 | |
| 79654 17 38 1 0 0 0 | |
| 79655 17 39 1 0 0 0 | |
| 79656 18 19 1 0 0 0 | |
| 79657 18 40 1 0 0 0 | |
| 79658 18 41 1 0 0 0 | |
| 79659 19 20 1 0 0 0 | |
| 79660 19 42 1 0 0 0 | |
| 79661 19 43 1 0 0 0 | |
| 79662 20 21 1 0 0 0 | |
| 79663 20 44 1 0 0 0 | |
| 79664 20 45 1 0 0 0 | |
| 79665 21 24 1 0 0 0 | |
| 79666 21 46 1 0 0 0 | |
| 79667 21 47 1 0 0 0 | |
| 79668 22 23 1 0 0 0 | |
| 79669 23 48 1 0 0 0 | |
| 79670 23 49 1 0 0 0 | |
| 79671 23 50 1 0 0 0 | |
| 79672 24 25 1 0 0 0 | |
| 79673 24 51 1 0 0 0 | |
| 79674 24 52 1 0 0 0 | |
| 79675 25 26 1 0 0 0 | |
| 79676 25 53 1 0 0 0 | |
| 79677 25 54 1 0 0 0 | |
| 79678 26 27 1 0 0 0 | |
| 79679 26 55 1 0 0 0 | |
| 79680 26 56 1 0 0 0 | |
| 79681 27 57 1 0 0 0 | |
| 79682 27 58 1 0 0 0 | |
| 79683 27 59 1 0 0 0 | |
| 79684 M END | |
| 79685 > <Name> | |
| 79686 29-3e | |
| 79687 | |
| 79688 > <Family> | |
| 79689 Q | |
| 79690 | |
| 79691 > <PC_uM> | |
| 79692 51.000000 | |
| 79693 | |
| 79694 > <TG_uM> | |
| 79695 32.000000 | |
| 79696 | |
| 79697 > <RL_uM> | |
| 79698 86.000000 | |
| 79699 | |
| 79700 > <set> | |
| 79701 0 | |
| 79702 | |
| 79703 $$$$ | |
| 79704 29-3g | |
| 79705 Cerius2 12180216033D 1 1.00000 | |
| 79706 Structure written by MMmdl. | |
| 79707 47 48 0 0 0 0 0 0 0 0999 V2000 | |
| 79708 -1.5661 -3.1799 4.4843 N 0 0 0 0 0 0 | |
| 79709 -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 | |
| 79710 -1.3053 -4.8982 2.8889 N 0 0 0 0 0 0 | |
| 79711 -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 | |
| 79712 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 | |
| 79713 -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 | |
| 79714 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 | |
| 79715 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 | |
| 79716 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 | |
| 79717 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 | |
| 79718 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 | |
| 79719 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 | |
| 79720 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 | |
| 79721 -0.0377 -1.4523 4.7316 N 0 0 0 0 0 0 | |
| 79722 -3.1273 -4.8756 4.3019 N 0 0 0 0 0 0 | |
| 79723 -0.7923 0.1954 -0.6517 O 0 0 0 0 0 0 | |
| 79724 -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 | |
| 79725 -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 | |
| 79726 -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 | |
| 79727 -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 | |
| 79728 3.6737 -0.6573 2.5223 O 0 0 0 0 0 0 | |
| 79729 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 | |
| 79730 -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 | |
| 79731 -5.2223 4.7168 -3.7212 O 0 0 0 0 0 0 | |
| 79732 -3.7737 3.9714 -5.2687 O 0 0 0 0 0 0 | |
| 79733 0.3608 -4.8179 1.6828 H 0 0 0 0 0 0 | |
| 79734 2.1829 -3.3033 1.9525 H 0 0 0 0 0 0 | |
| 79735 2.2656 -2.3890 3.4401 H 0 0 0 0 0 0 | |
| 79736 -0.3793 -1.7728 0.8330 H 0 0 0 0 0 0 | |
| 79737 1.3824 1.9141 -0.4951 H 0 0 0 0 0 0 | |
| 79738 3.3077 1.5282 0.8902 H 0 0 0 0 0 0 | |
| 79739 0.8342 -1.5394 5.2511 H 0 0 0 0 0 0 | |
| 79740 0.0223 -0.6348 4.1264 H 0 0 0 0 0 0 | |
| 79741 -3.4511 -5.7258 3.8652 H 0 0 0 0 0 0 | |
| 79742 -3.6534 -4.4486 5.0497 H 0 0 0 0 0 0 | |
| 79743 -0.2383 1.5323 -2.1425 H 0 0 0 0 0 0 | |
| 79744 -0.9541 2.2724 -0.6680 H 0 0 0 0 0 0 | |
| 79745 -3.1348 1.1850 -1.2159 H 0 0 0 0 0 0 | |
| 79746 -2.4390 0.4946 -2.6681 H 0 0 0 0 0 0 | |
| 79747 -1.9649 2.8028 -3.5500 H 0 0 0 0 0 0 | |
| 79748 -2.6411 3.5061 -2.0875 H 0 0 0 0 0 0 | |
| 79749 -4.8605 2.4390 -2.5883 H 0 0 0 0 0 0 | |
| 79750 -4.2071 1.7447 -4.0673 H 0 0 0 0 0 0 | |
| 79751 5.5259 -0.1316 3.2103 H 0 0 0 0 0 0 | |
| 79752 4.4593 1.2408 2.8914 H 0 0 0 0 0 0 | |
| 79753 5.2229 0.3264 1.5298 H 0 0 0 0 0 0 | |
| 79754 -4.0690 4.8253 -5.6674 H 0 0 0 0 0 0 | |
| 79755 1 2 2 0 0 0 | |
| 79756 1 6 1 0 0 0 | |
| 79757 2 3 1 0 0 0 | |
| 79758 2 15 1 0 0 0 | |
| 79759 3 4 2 0 0 0 | |
| 79760 4 5 1 0 0 0 | |
| 79761 4 26 1 0 0 0 | |
| 79762 5 6 2 0 0 0 | |
| 79763 5 7 1 0 0 0 | |
| 79764 6 14 1 0 0 0 | |
| 79765 7 8 1 0 0 0 | |
| 79766 7 27 1 0 0 0 | |
| 79767 7 28 1 0 0 0 | |
| 79768 8 9 2 0 0 0 | |
| 79769 8 13 1 0 0 0 | |
| 79770 9 10 1 0 0 0 | |
| 79771 9 29 1 0 0 0 | |
| 79772 10 11 2 0 0 0 | |
| 79773 10 16 1 0 0 0 | |
| 79774 11 12 1 0 0 0 | |
| 79775 11 30 1 0 0 0 | |
| 79776 12 13 2 0 0 0 | |
| 79777 12 31 1 0 0 0 | |
| 79778 13 21 1 0 0 0 | |
| 79779 14 32 1 0 0 0 | |
| 79780 14 33 1 0 0 0 | |
| 79781 15 34 1 0 0 0 | |
| 79782 15 35 1 0 0 0 | |
| 79783 16 17 1 0 0 0 | |
| 79784 17 18 1 0 0 0 | |
| 79785 17 36 1 0 0 0 | |
| 79786 17 37 1 0 0 0 | |
| 79787 18 19 1 0 0 0 | |
| 79788 18 38 1 0 0 0 | |
| 79789 18 39 1 0 0 0 | |
| 79790 19 20 1 0 0 0 | |
| 79791 19 40 1 0 0 0 | |
| 79792 19 41 1 0 0 0 | |
| 79793 20 23 1 0 0 0 | |
| 79794 20 42 1 0 0 0 | |
| 79795 20 43 1 0 0 0 | |
| 79796 21 22 1 0 0 0 | |
| 79797 22 44 1 0 0 0 | |
| 79798 22 45 1 0 0 0 | |
| 79799 22 46 1 0 0 0 | |
| 79800 23 24 2 0 0 0 | |
| 79801 23 25 1 0 0 0 | |
| 79802 25 47 1 0 0 0 | |
| 79803 M END | |
| 79804 > <Name> | |
| 79805 29-3g | |
| 79806 | |
| 79807 > <Family> | |
| 79808 Q | |
| 79809 | |
| 79810 > <PC_uM> | |
| 79811 0.049000 | |
| 79812 | |
| 79813 > <TG_uM> | |
| 79814 0.110000 | |
| 79815 | |
| 79816 > <RL_uM> | |
| 79817 3.900000 | |
| 79818 | |
| 79819 > <set> | |
| 79820 0 | |
| 79821 | |
| 79822 $$$$ | |
| 79823 29-3i | |
| 79824 Cerius2 12180216033D 1 1.00000 | |
| 79825 Structure written by MMmdl. | |
| 79826 53 54 0 0 0 0 0 0 0 0999 V2000 | |
| 79827 -3.2298 -0.7290 5.2028 N 0 0 0 0 0 0 | |
| 79828 -3.2696 -2.0616 5.1178 C 0 0 0 0 0 0 | |
| 79829 -2.2044 -2.8338 4.9050 N 0 0 0 0 0 0 | |
| 79830 -1.0223 -2.1981 4.7794 C 0 0 0 0 0 0 | |
| 79831 -0.8665 -0.8284 4.8693 C 0 0 0 0 0 0 | |
| 79832 -2.0340 -0.1226 5.0943 C 0 0 0 0 0 0 | |
| 79833 0.4931 -0.2026 4.7238 C 0 0 0 0 0 0 | |
| 79834 0.8737 0.3745 3.3684 C 0 0 0 0 0 0 | |
| 79835 0.1315 0.1105 2.2000 C 0 0 0 0 0 0 | |
| 79836 0.5220 0.6214 0.9576 C 0 0 0 0 0 0 | |
| 79837 1.6683 1.4058 0.8780 C 0 0 0 0 0 0 | |
| 79838 2.4246 1.6732 2.0240 C 0 0 0 0 0 0 | |
| 79839 2.0406 1.1607 3.2654 C 0 0 0 0 0 0 | |
| 79840 -2.0650 1.2546 5.1493 N 0 0 0 0 0 0 | |
| 79841 -4.4774 -2.6715 5.2591 N 0 0 0 0 0 0 | |
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| 79843 -0.1904 1.8093 -4.3311 C 0 0 0 0 0 0 | |
| 79844 1.2726 2.2439 -4.1965 C 0 0 0 0 0 0 | |
| 79845 1.4875 3.6495 -4.7587 C 0 0 0 0 0 0 | |
| 79846 2.7322 1.3613 4.4331 O 0 0 0 0 0 0 | |
| 79847 3.9017 2.1755 4.3736 C 0 0 0 0 0 0 | |
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| 79872 4.6648 1.7188 3.7353 H 0 0 0 0 0 0 | |
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| 79874 0.4321 -0.2590 -4.0714 H 0 0 0 0 0 0 | |
| 79875 -1.2565 -0.0388 -4.4931 H 0 0 0 0 0 0 | |
| 79876 1.1186 0.2632 -1.6125 H 0 0 0 0 0 0 | |
| 79877 0.1853 1.7952 -1.4258 H 0 0 0 0 0 0 | |
| 79878 -1.0973 -0.8476 -2.2257 H 0 0 0 0 0 0 | |
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| 79880 1 2 2 0 0 0 | |
| 79881 1 6 1 0 0 0 | |
| 79882 2 3 1 0 0 0 | |
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| 79884 3 4 2 0 0 0 | |
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| 79931 26 51 1 0 0 0 | |
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| 79933 27 53 1 0 0 0 | |
| 79934 M END | |
| 79935 > <Name> | |
| 79936 29-3i | |
| 79937 | |
| 79938 > <Family> | |
| 79939 Q | |
| 79940 | |
| 79941 > <PC_uM> | |
| 79942 2.600000 | |
| 79943 | |
| 79944 > <TG_uM> | |
| 79945 0.180000 | |
| 79946 | |
| 79947 > <RL_uM> | |
| 79948 12.000000 | |
| 79949 | |
| 79950 > <set> | |
| 79951 0 | |
| 79952 | |
| 79953 $$$$ | |
| 79954 29-3h | |
| 79955 Cerius2 12180216033D 1 1.00000 | |
| 79956 Structure written by MMmdl. | |
| 79957 50 51 0 0 0 0 0 0 0 0999 V2000 | |
| 79958 -1.1959 -3.5225 3.9649 N 0 0 0 0 0 0 | |
| 79959 -1.7822 -4.5373 3.3248 C 0 0 0 0 0 0 | |
| 79960 -1.3077 -5.0973 2.2117 N 0 0 0 0 0 0 | |
| 79961 -0.1628 -4.5811 1.7218 C 0 0 0 0 0 0 | |
| 79962 0.5198 -3.5276 2.2979 C 0 0 0 0 0 0 | |
| 79963 -0.0564 -3.0228 3.4506 C 0 0 0 0 0 0 | |
| 79964 1.7861 -2.9981 1.6770 C 0 0 0 0 0 0 | |
| 79965 1.6437 -1.6520 0.9832 C 0 0 0 0 0 0 | |
| 79966 0.6243 -1.4703 0.0266 C 0 0 0 0 0 0 | |
| 79967 0.4472 -0.2489 -0.6257 C 0 0 0 0 0 0 | |
| 79968 1.3256 0.7956 -0.3628 C 0 0 0 0 0 0 | |
| 79969 2.3619 0.6257 0.5633 C 0 0 0 0 0 0 | |
| 79970 2.5304 -0.5882 1.2391 C 0 0 0 0 0 0 | |
| 79971 0.5258 -1.9818 4.1630 N 0 0 0 0 0 0 | |
| 79972 -2.9365 -5.0392 3.8412 N 0 0 0 0 0 0 | |
| 79973 -0.5989 -0.2052 -1.5046 O 0 0 0 0 0 0 | |
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| 79975 -3.4923 3.1437 -1.8182 C 0 0 0 0 0 0 | |
| 79976 -4.2475 4.3676 -2.3288 C 0 0 0 0 0 0 | |
| 79977 3.5214 -0.8284 2.1539 O 0 0 0 0 0 0 | |
| 79978 4.4595 0.2187 2.4006 C 0 0 0 0 0 0 | |
| 79979 -4.5358 5.3413 -1.2194 C 0 0 0 0 0 0 | |
| 79980 -4.0536 6.4602 -1.1077 O 0 0 0 0 0 0 | |
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| 79988 1.2442 1.7545 -0.8694 H 0 0 0 0 0 0 | |
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| 80000 5.1941 -0.1565 3.1199 H 0 0 0 0 0 0 | |
| 80001 3.9676 1.0890 2.8474 H 0 0 0 0 0 0 | |
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| 80058 26 50 1 0 0 0 | |
| 80059 M END | |
| 80060 > <Name> | |
| 80061 29-3h | |
| 80062 | |
| 80063 > <Family> | |
| 80064 Q | |
| 80065 | |
| 80066 > <PC_uM> | |
| 80067 0.800000 | |
| 80068 | |
| 80069 > <TG_uM> | |
| 80070 0.480000 | |
| 80071 | |
| 80072 > <RL_uM> | |
| 80073 17.000000 | |
| 80074 | |
| 80075 > <set> | |
| 80076 0 | |
| 80077 | |
| 80078 $$$$ | |
| 80079 29-3j | |
| 80080 Cerius2 12180216033D 1 1.00000 | |
| 80081 Structure written by MMmdl. | |
| 80082 56 57 0 0 0 0 0 0 0 0999 V2000 | |
| 80083 -0.2887 -4.0755 4.5004 N 0 0 0 0 0 0 | |
| 80084 -0.8932 -5.0814 3.8654 C 0 0 0 0 0 0 | |
| 80085 -0.4129 -5.6748 2.7717 N 0 0 0 0 0 0 | |
| 80086 0.7522 -5.1935 2.2900 C 0 0 0 0 0 0 | |
| 80087 1.4474 -4.1430 2.8556 C 0 0 0 0 0 0 | |
| 80088 0.8724 -3.6149 3.9986 C 0 0 0 0 0 0 | |
| 80089 2.7251 -3.6390 2.2352 C 0 0 0 0 0 0 | |
| 80090 2.6130 -2.2805 1.5612 C 0 0 0 0 0 0 | |
| 80091 1.5930 -2.0648 0.6154 C 0 0 0 0 0 0 | |
| 80092 1.4380 -0.8320 -0.0208 C 0 0 0 0 0 0 | |
| 80093 2.3332 0.1937 0.2538 C 0 0 0 0 0 0 | |
| 80094 3.3743 -0.0116 1.1676 C 0 0 0 0 0 0 | |
| 80095 3.5261 -1.2407 1.8206 C 0 0 0 0 0 0 | |
| 80096 1.4688 -2.5770 4.7042 N 0 0 0 0 0 0 | |
| 80097 -2.0786 -5.5292 4.3631 N 0 0 0 0 0 0 | |
| 80098 0.3912 -0.7689 -0.8946 O 0 0 0 0 0 0 | |
| 80099 -4.0547 2.7735 -3.5030 C 0 0 0 0 0 0 | |
| 80100 -4.4474 3.6980 -2.3479 C 0 0 0 0 0 0 | |
| 80101 -5.2565 4.8949 -2.8376 C 0 0 0 0 0 0 | |
| 80102 4.5206 -1.5199 2.7218 O 0 0 0 0 0 0 | |
| 80103 5.5124 -0.5188 2.9437 C 0 0 0 0 0 0 | |
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| 80105 -5.1928 6.9477 -1.5325 O 0 0 0 0 0 0 | |
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| 80195 28 56 1 0 0 0 | |
| 80196 M END | |
| 80197 > <Name> | |
| 80198 29-3j | |
| 80199 | |
| 80200 > <Family> | |
| 80201 Q | |
| 80202 | |
| 80203 > <PC_uM> | |
| 80204 7.100000 | |
| 80205 | |
| 80206 > <TG_uM> | |
| 80207 0.360000 | |
| 80208 | |
| 80209 > <RL_uM> | |
| 80210 12.000000 | |
| 80211 | |
| 80212 > <set> | |
| 80213 0 | |
| 80214 | |
| 80215 $$$$ | |
| 80216 29-3k | |
| 80217 Cerius2 12180216033D 1 1.00000 | |
| 80218 Structure written by MMmdl. | |
| 80219 59 60 0 0 0 0 0 0 0 0999 V2000 | |
| 80220 -3.9242 -1.2615 6.2083 N 0 0 0 0 0 0 | |
| 80221 -3.5661 -2.5472 6.1629 C 0 0 0 0 0 0 | |
| 80222 -2.3143 -2.9735 5.9974 N 0 0 0 0 0 0 | |
| 80223 -1.3710 -2.0199 5.8598 C 0 0 0 0 0 0 | |
| 80224 -1.6317 -0.6625 5.8832 C 0 0 0 0 0 0 | |
| 80225 -2.9619 -0.3306 6.0692 C 0 0 0 0 0 0 | |
| 80226 -0.5153 0.3321 5.7019 C 0 0 0 0 0 0 | |
| 80227 0.1080 0.3162 4.3151 C 0 0 0 0 0 0 | |
| 80228 -0.7193 0.5340 3.1946 C 0 0 0 0 0 0 | |
| 80229 -0.2115 0.5184 1.8949 C 0 0 0 0 0 0 | |
| 80230 1.1496 0.3076 1.7061 C 0 0 0 0 0 0 | |
| 80231 1.9915 0.1107 2.8075 C 0 0 0 0 0 0 | |
| 80232 1.4855 0.1222 4.1119 C 0 0 0 0 0 0 | |
| 80233 -3.3918 0.9889 6.1223 N 0 0 0 0 0 0 | |
| 80234 -4.5426 -3.4848 6.2899 N 0 0 0 0 0 0 | |
| 80235 -1.1422 0.7226 0.9143 O 0 0 0 0 0 0 | |
| 80236 0.3522 2.2559 -5.6505 C 0 0 0 0 0 0 | |
| 80237 1.7867 2.4178 -5.1391 C 0 0 0 0 0 0 | |
| 80238 2.5402 3.4898 -5.9258 C 0 0 0 0 0 0 | |
| 80239 2.2521 -0.0642 5.2319 O 0 0 0 0 0 0 | |
| 80240 3.6680 0.0090 5.0684 C 0 0 0 0 0 0 | |
| 80241 3.9533 3.6679 -5.4267 C 0 0 0 0 0 0 | |
| 80242 4.5586 2.9467 -4.6461 O 0 0 0 0 0 0 | |
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| 80261 2.3157 1.4600 -5.2175 H 0 0 0 0 0 0 | |
| 80262 1.7839 2.6913 -4.0777 H 0 0 0 0 0 0 | |
| 80263 2.0166 4.4468 -5.8244 H 0 0 0 0 0 0 | |
| 80264 2.5839 3.2195 -6.9861 H 0 0 0 0 0 0 | |
| 80265 4.1197 -0.0046 6.0649 H 0 0 0 0 0 0 | |
| 80266 3.9638 0.9450 4.5827 H 0 0 0 0 0 0 | |
| 80267 4.0426 -0.8603 4.5195 H 0 0 0 0 0 0 | |
| 80268 5.4496 4.7934 -5.5868 H 0 0 0 0 0 0 | |
| 80269 0.1370 0.2093 -4.9885 H 0 0 0 0 0 0 | |
| 80270 -1.3676 0.9854 -5.4639 H 0 0 0 0 0 0 | |
| 80271 -1.2418 2.4459 -3.4065 H 0 0 0 0 0 0 | |
| 80272 0.2147 1.5764 -2.9145 H 0 0 0 0 0 0 | |
| 80273 -1.1017 -0.5777 -2.9039 H 0 0 0 0 0 0 | |
| 80274 -2.5412 0.3240 -3.3693 H 0 0 0 0 0 0 | |
| 80275 -0.2427 -0.4260 -0.5705 H 0 0 0 0 0 0 | |
| 80276 0.0356 1.3475 -0.6710 H 0 0 0 0 0 0 | |
| 80277 -2.6793 -0.0198 -1.0102 H 0 0 0 0 0 0 | |
| 80278 -2.3596 1.6827 -1.2417 H 0 0 0 0 0 0 | |
| 80279 1 2 2 0 0 0 | |
| 80280 1 6 1 0 0 0 | |
| 80281 2 3 1 0 0 0 | |
| 80282 2 15 1 0 0 0 | |
| 80283 3 4 2 0 0 0 | |
| 80284 4 5 1 0 0 0 | |
| 80285 4 30 1 0 0 0 | |
| 80286 5 6 2 0 0 0 | |
| 80287 5 7 1 0 0 0 | |
| 80288 6 14 1 0 0 0 | |
| 80289 7 8 1 0 0 0 | |
| 80290 7 31 1 0 0 0 | |
| 80291 7 32 1 0 0 0 | |
| 80292 8 9 2 0 0 0 | |
| 80293 8 13 1 0 0 0 | |
| 80294 9 10 1 0 0 0 | |
| 80295 9 33 1 0 0 0 | |
| 80296 10 11 2 0 0 0 | |
| 80297 10 16 1 0 0 0 | |
| 80298 11 12 1 0 0 0 | |
| 80299 11 34 1 0 0 0 | |
| 80300 12 13 2 0 0 0 | |
| 80301 12 35 1 0 0 0 | |
| 80302 13 20 1 0 0 0 | |
| 80303 14 36 1 0 0 0 | |
| 80304 14 37 1 0 0 0 | |
| 80305 15 38 1 0 0 0 | |
| 80306 15 39 1 0 0 0 | |
| 80307 16 28 1 0 0 0 | |
| 80308 17 18 1 0 0 0 | |
| 80309 17 25 1 0 0 0 | |
| 80310 17 40 1 0 0 0 | |
| 80311 17 41 1 0 0 0 | |
| 80312 18 19 1 0 0 0 | |
| 80313 18 42 1 0 0 0 | |
| 80314 18 43 1 0 0 0 | |
| 80315 19 22 1 0 0 0 | |
| 80316 19 44 1 0 0 0 | |
| 80317 19 45 1 0 0 0 | |
| 80318 20 21 1 0 0 0 | |
| 80319 21 46 1 0 0 0 | |
| 80320 21 47 1 0 0 0 | |
| 80321 21 48 1 0 0 0 | |
| 80322 22 23 2 0 0 0 | |
| 80323 22 24 1 0 0 0 | |
| 80324 24 49 1 0 0 0 | |
| 80325 25 26 1 0 0 0 | |
| 80326 25 50 1 0 0 0 | |
| 80327 25 51 1 0 0 0 | |
| 80328 26 27 1 0 0 0 | |
| 80329 26 52 1 0 0 0 | |
| 80330 26 53 1 0 0 0 | |
| 80331 27 29 1 0 0 0 | |
| 80332 27 54 1 0 0 0 | |
| 80333 27 55 1 0 0 0 | |
| 80334 28 29 1 0 0 0 | |
| 80335 28 56 1 0 0 0 | |
| 80336 28 57 1 0 0 0 | |
| 80337 29 58 1 0 0 0 | |
| 80338 29 59 1 0 0 0 | |
| 80339 M END | |
| 80340 > <Name> | |
| 80341 29-3k | |
| 80342 | |
| 80343 > <Family> | |
| 80344 Q | |
| 80345 | |
| 80346 > <PC_uM> | |
| 80347 4.800000 | |
| 80348 | |
| 80349 > <TG_uM> | |
| 80350 0.430000 | |
| 80351 | |
| 80352 > <RL_uM> | |
| 80353 12.000000 | |
| 80354 | |
| 80355 > <set> | |
| 80356 0 | |
| 80357 | |
| 80358 $$$$ | |
| 80359 29-3f | |
| 80360 Cerius2 12180216033D 1 1.00000 | |
| 80361 Structure written by MMmdl. | |
| 80362 44 45 0 0 0 0 0 0 0 0999 V2000 | |
| 80363 -1.9399 -1.7265 4.6344 N 0 0 0 0 0 0 | |
| 80364 -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 | |
| 80365 -2.2145 -2.3228 2.3692 N 0 0 0 0 0 0 | |
| 80366 -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 | |
| 80367 -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 | |
| 80368 -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 | |
| 80369 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 | |
| 80370 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 | |
| 80371 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 | |
| 80372 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 | |
| 80373 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 | |
| 80374 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 | |
| 80375 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 | |
| 80376 0.0502 -0.8875 5.4796 N 0 0 0 0 0 0 | |
| 80377 -3.9457 -2.5833 3.8698 N 0 0 0 0 0 0 | |
| 80378 1.0211 2.2634 -1.0050 O 0 0 0 0 0 0 | |
| 80379 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 | |
| 80380 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 | |
| 80381 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 | |
| 80382 1.7648 1.2982 4.4097 O 0 0 0 0 0 0 | |
| 80383 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 | |
| 80384 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 | |
| 80385 2.2356 1.2438 -6.4361 O 0 0 0 0 0 0 | |
| 80386 0.0513 1.7208 -6.2222 O 0 0 0 0 0 0 | |
| 80387 -0.6052 -2.0398 1.1195 H 0 0 0 0 0 0 | |
| 80388 1.7101 -1.6427 2.0359 H 0 0 0 0 0 0 | |
| 80389 1.9486 -1.0704 3.6457 H 0 0 0 0 0 0 | |
| 80390 0.9857 -0.2002 0.2276 H 0 0 0 0 0 0 | |
| 80391 1.3735 4.0529 0.7590 H 0 0 0 0 0 0 | |
| 80392 1.7107 3.7381 3.1509 H 0 0 0 0 0 0 | |
| 80393 0.7745 -1.5389 5.7786 H 0 0 0 0 0 0 | |
| 80394 0.4765 0.0306 5.3398 H 0 0 0 0 0 0 | |
| 80395 -4.5196 -2.9344 3.1175 H 0 0 0 0 0 0 | |
| 80396 -4.3151 -2.4978 4.8048 H 0 0 0 0 0 0 | |
| 80397 0.1138 0.5727 -1.7963 H 0 0 0 0 0 0 | |
| 80398 1.9115 0.5392 -1.7673 H 0 0 0 0 0 0 | |
| 80399 1.9585 2.3768 -3.4446 H 0 0 0 0 0 0 | |
| 80400 0.2145 2.4060 -3.4926 H 0 0 0 0 0 0 | |
| 80401 0.1786 0.0209 -4.3366 H 0 0 0 0 0 0 | |
| 80402 1.9320 -0.0438 -4.2249 H 0 0 0 0 0 0 | |
| 80403 2.6251 1.8871 6.1679 H 0 0 0 0 0 0 | |
| 80404 1.6796 3.1486 5.3672 H 0 0 0 0 0 0 | |
| 80405 3.3069 2.6750 4.7389 H 0 0 0 0 0 0 | |
| 80406 0.2392 2.0670 -7.1277 H 0 0 0 0 0 0 | |
| 80407 1 2 2 0 0 0 | |
| 80408 1 6 1 0 0 0 | |
| 80409 2 3 1 0 0 0 | |
| 80410 2 15 1 0 0 0 | |
| 80411 3 4 2 0 0 0 | |
| 80412 4 5 1 0 0 0 | |
| 80413 4 25 1 0 0 0 | |
| 80414 5 6 2 0 0 0 | |
| 80415 5 7 1 0 0 0 | |
| 80416 6 14 1 0 0 0 | |
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| 80418 7 26 1 0 0 0 | |
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| 80420 8 9 2 0 0 0 | |
| 80421 8 13 1 0 0 0 | |
| 80422 9 10 1 0 0 0 | |
| 80423 9 28 1 0 0 0 | |
| 80424 10 11 2 0 0 0 | |
| 80425 10 16 1 0 0 0 | |
| 80426 11 12 1 0 0 0 | |
| 80427 11 29 1 0 0 0 | |
| 80428 12 13 2 0 0 0 | |
| 80429 12 30 1 0 0 0 | |
| 80430 13 20 1 0 0 0 | |
| 80431 14 31 1 0 0 0 | |
| 80432 14 32 1 0 0 0 | |
| 80433 15 33 1 0 0 0 | |
| 80434 15 34 1 0 0 0 | |
| 80435 16 17 1 0 0 0 | |
| 80436 17 18 1 0 0 0 | |
| 80437 17 35 1 0 0 0 | |
| 80438 17 36 1 0 0 0 | |
| 80439 18 19 1 0 0 0 | |
| 80440 18 37 1 0 0 0 | |
| 80441 18 38 1 0 0 0 | |
| 80442 19 22 1 0 0 0 | |
| 80443 19 39 1 0 0 0 | |
| 80444 19 40 1 0 0 0 | |
| 80445 20 21 1 0 0 0 | |
| 80446 21 41 1 0 0 0 | |
| 80447 21 42 1 0 0 0 | |
| 80448 21 43 1 0 0 0 | |
| 80449 22 23 2 0 0 0 | |
| 80450 22 24 1 0 0 0 | |
| 80451 24 44 1 0 0 0 | |
| 80452 M END | |
| 80453 > <Name> | |
| 80454 29-3f | |
| 80455 | |
| 80456 > <Family> | |
| 80457 Q | |
| 80458 | |
| 80459 > <PC_uM> | |
| 80460 0.250000 | |
| 80461 | |
| 80462 > <TG_uM> | |
| 80463 0.180000 | |
| 80464 | |
| 80465 > <RL_uM> | |
| 80466 2.600000 | |
| 80467 | |
| 80468 > <set> | |
| 80469 1 | |
| 80470 | |
| 80471 $$$$ | |
| 80472 46-168820 | |
| 80473 Cerius2 12180216033D 1 1.00000 | |
| 80474 Structure written by MMmdl. | |
| 80475 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 80476 -3.9086 1.8060 -0.1805 N 0 0 0 0 0 0 | |
| 80477 -3.8024 2.1136 -1.4754 C 0 0 0 0 0 0 | |
| 80478 -2.6819 2.5414 -2.0564 N 0 0 0 0 0 0 | |
| 80479 -1.6037 2.6643 -1.2561 C 0 0 0 0 0 0 | |
| 80480 -1.6026 2.3692 0.0938 C 0 0 0 0 0 0 | |
| 80481 -2.8111 1.9162 0.5893 C 0 0 0 0 0 0 | |
| 80482 -0.3563 2.5559 0.9149 C 0 0 0 0 0 0 | |
| 80483 0.7696 1.6001 0.5608 C 0 0 0 0 0 0 | |
| 80484 0.5941 0.2123 0.6849 C 0 0 0 0 0 0 | |
| 80485 1.6271 -0.6737 0.3647 C 0 0 0 0 0 0 | |
| 80486 2.8628 -0.1536 -0.0648 C 0 0 0 0 0 0 | |
| 80487 3.0629 1.2349 -0.1844 C 0 0 0 0 0 0 | |
| 80488 2.0092 2.0998 0.1295 C 0 0 0 0 0 0 | |
| 80489 -2.9985 1.6141 1.9214 N 0 0 0 0 0 0 | |
| 80490 -4.9102 1.9830 -2.2544 N 0 0 0 0 0 0 | |
| 80491 4.2996 1.6491 -0.6115 O 0 0 0 0 0 0 | |
| 80492 4.5337 3.0524 -0.7038 C 0 0 0 0 0 0 | |
| 80493 4.2919 -1.3532 -0.4957 Br 0 0 0 0 0 0 | |
| 80494 1.5237 -2.0391 0.4528 O 0 0 0 0 0 0 | |
| 80495 0.2943 -4.1174 0.6327 C 0 0 0 0 0 0 | |
| 80496 -0.3231 -4.8617 1.3955 O 0 0 0 0 0 0 | |
| 80497 1.0364 -4.6239 -0.3942 N 0 0 0 0 0 0 | |
| 80498 0.2343 -2.5920 0.7131 C 0 0 0 0 0 0 | |
| 80499 -0.7045 3.0255 -1.7518 H 0 0 0 0 0 0 | |
| 80500 -0.5563 2.4592 1.9882 H 0 0 0 0 0 0 | |
| 80501 -0.0242 3.5951 0.7863 H 0 0 0 0 0 0 | |
| 80502 -0.3665 -0.1517 1.0404 H 0 0 0 0 0 0 | |
| 80503 2.1270 3.1780 0.0498 H 0 0 0 0 0 0 | |
| 80504 -2.2587 1.1472 2.4335 H 0 0 0 0 0 0 | |
| 80505 -3.9354 1.3047 2.1639 H 0 0 0 0 0 0 | |
| 80506 -4.8593 2.2056 -3.2372 H 0 0 0 0 0 0 | |
| 80507 -5.7736 1.6607 -1.8442 H 0 0 0 0 0 0 | |
| 80508 5.5612 3.1953 -1.0511 H 0 0 0 0 0 0 | |
| 80509 4.4436 3.5304 0.2769 H 0 0 0 0 0 0 | |
| 80510 3.8670 3.5151 -1.4386 H 0 0 0 0 0 0 | |
| 80511 1.5696 -4.0222 -1.0131 H 0 0 0 0 0 0 | |
| 80512 1.1201 -5.6236 -0.5351 H 0 0 0 0 0 0 | |
| 80513 -0.4944 -2.2554 -0.0339 H 0 0 0 0 0 0 | |
| 80514 -0.0903 -2.3262 1.7254 H 0 0 0 0 0 0 | |
| 80515 1 2 2 0 0 0 | |
| 80516 1 6 1 0 0 0 | |
| 80517 2 3 1 0 0 0 | |
| 80518 2 15 1 0 0 0 | |
| 80519 3 4 2 0 0 0 | |
| 80520 4 5 1 0 0 0 | |
| 80521 4 24 1 0 0 0 | |
| 80522 5 6 2 0 0 0 | |
| 80523 5 7 1 0 0 0 | |
| 80524 6 14 1 0 0 0 | |
| 80525 7 8 1 0 0 0 | |
| 80526 7 25 1 0 0 0 | |
| 80527 7 26 1 0 0 0 | |
| 80528 8 9 2 0 0 0 | |
| 80529 8 13 1 0 0 0 | |
| 80530 9 10 1 0 0 0 | |
| 80531 9 27 1 0 0 0 | |
| 80532 10 11 2 0 0 0 | |
| 80533 10 19 1 0 0 0 | |
| 80534 11 12 1 0 0 0 | |
| 80535 11 18 1 0 0 0 | |
| 80536 12 13 2 0 0 0 | |
| 80537 12 16 1 0 0 0 | |
| 80538 13 28 1 0 0 0 | |
| 80539 14 29 1 0 0 0 | |
| 80540 14 30 1 0 0 0 | |
| 80541 15 31 1 0 0 0 | |
| 80542 15 32 1 0 0 0 | |
| 80543 16 17 1 0 0 0 | |
| 80544 17 33 1 0 0 0 | |
| 80545 17 34 1 0 0 0 | |
| 80546 17 35 1 0 0 0 | |
| 80547 19 23 1 0 0 0 | |
| 80548 20 21 2 0 0 0 | |
| 80549 20 22 1 0 0 0 | |
| 80550 20 23 1 0 0 0 | |
| 80551 22 36 1 0 0 0 | |
| 80552 22 37 1 0 0 0 | |
| 80553 23 38 1 0 0 0 | |
| 80554 23 39 1 0 0 0 | |
| 80555 M END | |
| 80556 > <Name> | |
| 80557 46-168820 | |
| 80558 | |
| 80559 > <Family> | |
| 80560 Q | |
| 80561 | |
| 80562 > <PC_uM> | |
| 80563 14.000000 | |
| 80564 | |
| 80565 > <TG_uM> | |
| 80566 N/A | |
| 80567 | |
| 80568 > <RL_uM> | |
| 80569 N/A | |
| 80570 | |
| 80571 > <set> | |
| 80572 2 | |
| 80573 | |
| 80574 $$$$ | |
| 80575 47-5 | |
| 80576 Cerius2 12180216033D 1 1.00000 | |
| 80577 Structure written by MMmdl. | |
| 80578 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 80579 -1.6953 -2.2680 1.1892 C 0 0 0 0 0 0 | |
| 80580 -3.0472 -2.4040 1.1858 N 0 0 0 0 0 0 | |
| 80581 -3.9209 -1.5774 0.4843 C 0 0 0 0 0 0 | |
| 80582 -3.4216 -0.5148 -0.2609 C 0 0 0 0 0 0 | |
| 80583 -1.9532 -0.2657 -0.2412 C 0 0 0 0 0 0 | |
| 80584 -1.3492 0.9295 -0.9333 C 0 0 0 0 0 0 | |
| 80585 0.0857 1.2491 -0.4918 C 0 0 0 0 0 0 | |
| 80586 0.8918 0.0252 -0.4284 N 0 0 0 0 0 0 | |
| 80587 0.3673 -1.0440 0.4481 C 0 0 0 0 0 0 | |
| 80588 -1.1381 -1.1220 0.4140 C 0 0 0 0 0 0 | |
| 80589 -6.0772 -1.1799 -0.0989 C 0 0 0 0 0 0 | |
| 80590 -5.2179 -1.9203 0.5876 N 0 0 0 0 0 0 | |
| 80591 -4.4155 0.1642 -0.9626 C 0 0 0 0 0 0 | |
| 80592 -5.7241 -0.1557 -0.8717 N 0 0 0 0 0 0 | |
| 80593 -0.9684 -3.0433 1.8089 O 0 0 0 0 0 0 | |
| 80594 2.2775 0.0924 -0.5866 C 0 0 0 0 0 0 | |
| 80595 3.0010 1.2806 -0.3990 C 0 0 0 0 0 0 | |
| 80596 4.3901 1.3213 -0.5661 C 0 0 0 0 0 0 | |
| 80597 5.1035 0.1666 -0.8922 C 0 0 0 0 0 0 | |
| 80598 4.4033 -1.0135 -1.1421 C 0 0 0 0 0 0 | |
| 80599 3.0124 -1.0469 -0.9641 C 0 0 0 0 0 0 | |
| 80600 4.9836 -2.2033 -1.4994 O 0 0 0 0 0 0 | |
| 80601 5.8473 -2.0966 -2.6349 C 0 0 0 0 0 0 | |
| 80602 6.4689 0.2221 -0.9932 O 0 0 0 0 0 0 | |
| 80603 7.0634 -0.1050 0.2682 C 0 0 0 0 0 0 | |
| 80604 5.0387 2.5043 -0.3126 O 0 0 0 0 0 0 | |
| 80605 5.2386 3.2212 -1.5362 C 0 0 0 0 0 0 | |
| 80606 -7.3985 -1.4912 -0.0129 N 0 0 0 0 0 0 | |
| 80607 -4.1735 1.2357 -1.8075 N 0 0 0 0 0 0 | |
| 80608 -3.4582 -3.1676 1.7076 H 0 0 0 0 0 0 | |
| 80609 -1.9324 1.8324 -0.7301 H 0 0 0 0 0 0 | |
| 80610 -1.3559 0.7493 -2.0154 H 0 0 0 0 0 0 | |
| 80611 0.0795 1.7374 0.4915 H 0 0 0 0 0 0 | |
| 80612 0.4967 1.9621 -1.2173 H 0 0 0 0 0 0 | |
| 80613 0.6974 -0.8548 1.4776 H 0 0 0 0 0 0 | |
| 80614 0.7618 -2.0172 0.1361 H 0 0 0 0 0 0 | |
| 80615 2.5008 2.1958 -0.0909 H 0 0 0 0 0 0 | |
| 80616 2.4986 -1.9852 -1.1662 H 0 0 0 0 0 0 | |
| 80617 5.8371 -3.0624 -3.1495 H 0 0 0 0 0 0 | |
| 80618 6.8743 -1.9034 -2.3123 H 0 0 0 0 0 0 | |
| 80619 5.5124 -1.3338 -3.3470 H 0 0 0 0 0 0 | |
| 80620 8.1493 -0.0478 0.1487 H 0 0 0 0 0 0 | |
| 80621 6.8085 -1.1257 0.5731 H 0 0 0 0 0 0 | |
| 80622 6.7684 0.6106 1.0434 H 0 0 0 0 0 0 | |
| 80623 5.7321 4.1665 -1.2917 H 0 0 0 0 0 0 | |
| 80624 4.2821 3.4513 -2.0186 H 0 0 0 0 0 0 | |
| 80625 5.8883 2.6661 -2.2212 H 0 0 0 0 0 0 | |
| 80626 -8.0747 -0.9477 -0.5287 H 0 0 0 0 0 0 | |
| 80627 -7.6946 -2.2660 0.5619 H 0 0 0 0 0 0 | |
| 80628 -3.5457 1.0386 -2.5830 H 0 0 0 0 0 0 | |
| 80629 -3.9068 2.0984 -1.3402 H 0 0 0 0 0 0 | |
| 80630 1 2 1 0 0 0 | |
| 80631 1 10 1 0 0 0 | |
| 80632 1 15 2 0 0 0 | |
| 80633 2 3 1 0 0 0 | |
| 80634 2 30 1 0 0 0 | |
| 80635 3 4 2 0 0 0 | |
| 80636 3 12 1 0 0 0 | |
| 80637 4 5 1 0 0 0 | |
| 80638 4 13 1 0 0 0 | |
| 80639 5 6 1 0 0 0 | |
| 80640 5 10 2 0 0 0 | |
| 80641 6 7 1 0 0 0 | |
| 80642 6 31 1 0 0 0 | |
| 80643 6 32 1 0 0 0 | |
| 80644 7 8 1 0 0 0 | |
| 80645 7 33 1 0 0 0 | |
| 80646 7 34 1 0 0 0 | |
| 80647 8 9 1 0 0 0 | |
| 80648 8 16 1 0 0 0 | |
| 80649 9 10 1 0 0 0 | |
| 80650 9 35 1 0 0 0 | |
| 80651 9 36 1 0 0 0 | |
| 80652 11 12 2 0 0 0 | |
| 80653 11 14 1 0 0 0 | |
| 80654 11 28 1 0 0 0 | |
| 80655 13 14 2 0 0 0 | |
| 80656 13 29 1 0 0 0 | |
| 80657 16 17 2 0 0 0 | |
| 80658 16 21 1 0 0 0 | |
| 80659 17 18 1 0 0 0 | |
| 80660 17 37 1 0 0 0 | |
| 80661 18 19 2 0 0 0 | |
| 80662 18 26 1 0 0 0 | |
| 80663 19 20 1 0 0 0 | |
| 80664 19 24 1 0 0 0 | |
| 80665 20 21 2 0 0 0 | |
| 80666 20 22 1 0 0 0 | |
| 80667 21 38 1 0 0 0 | |
| 80668 22 23 1 0 0 0 | |
| 80669 23 39 1 0 0 0 | |
| 80670 23 40 1 0 0 0 | |
| 80671 23 41 1 0 0 0 | |
| 80672 24 25 1 0 0 0 | |
| 80673 25 42 1 0 0 0 | |
| 80674 25 43 1 0 0 0 | |
| 80675 25 44 1 0 0 0 | |
| 80676 26 27 1 0 0 0 | |
| 80677 27 45 1 0 0 0 | |
| 80678 27 46 1 0 0 0 | |
| 80679 27 47 1 0 0 0 | |
| 80680 28 48 1 0 0 0 | |
| 80681 28 49 1 0 0 0 | |
| 80682 29 50 1 0 0 0 | |
| 80683 29 51 1 0 0 0 | |
| 80684 M END | |
| 80685 > <Name> | |
| 80686 47-5 | |
| 80687 | |
| 80688 > <Family> | |
| 80689 misc | |
| 80690 | |
| 80691 > <PC_uM> | |
| 80692 >5 | |
| 80693 | |
| 80694 > <TG_uM> | |
| 80695 N/A | |
| 80696 | |
| 80697 > <RL_uM> | |
| 80698 >5 | |
| 80699 | |
| 80700 > <set> | |
| 80701 1 | |
| 80702 | |
| 80703 $$$$ | |
| 80704 47-6 | |
| 80705 Cerius2 12180216033D 1 1.00000 | |
| 80706 Structure written by MMmdl. | |
| 80707 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 80708 -1.9056 -1.4056 -0.5126 C 0 0 0 0 0 0 | |
| 80709 -3.0499 -1.7311 -1.1936 N 0 0 0 0 0 0 | |
| 80710 -3.5129 -0.9026 -2.0665 C 0 0 0 0 0 0 | |
| 80711 -2.9607 0.4129 -2.4497 C 0 0 0 0 0 0 | |
| 80712 -1.7141 0.6663 -2.0073 C 0 0 0 0 0 0 | |
| 80713 -0.8597 1.8731 -2.3426 C 0 0 0 0 0 0 | |
| 80714 0.6555 1.5949 -2.3749 C 0 0 0 0 0 0 | |
| 80715 1.0740 0.7954 -1.2015 N 0 0 0 0 0 0 | |
| 80716 0.1908 -0.1602 -0.7089 C 0 0 0 0 0 0 | |
| 80717 -1.0931 -0.2850 -1.0887 C 0 0 0 0 0 0 | |
| 80718 -5.2593 -0.5391 -3.5475 C 0 0 0 0 0 0 | |
| 80719 -4.6272 -1.3174 -2.7321 N 0 0 0 0 0 0 | |
| 80720 -3.8432 1.2599 -3.2885 C 0 0 0 0 0 0 | |
| 80721 -4.9270 0.7538 -3.8011 N 0 0 0 0 0 0 | |
| 80722 -1.5492 -2.0223 0.4877 O 0 0 0 0 0 0 | |
| 80723 2.4174 0.9187 -0.7692 C 0 0 0 0 0 0 | |
| 80724 2.7721 0.6597 0.5720 C 0 0 0 0 0 0 | |
| 80725 4.0972 0.7514 1.0207 C 0 0 0 0 0 0 | |
| 80726 5.1004 1.1114 0.1092 C 0 0 0 0 0 0 | |
| 80727 4.7697 1.4263 -1.2119 C 0 0 0 0 0 0 | |
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| 80735 -6.3401 -1.0157 -4.1923 N 0 0 0 0 0 0 | |
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| 80745 7.4172 2.5715 -1.3473 H 0 0 0 0 0 0 | |
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| 80747 8.0934 0.0263 0.6475 H 0 0 0 0 0 0 | |
| 80748 7.0595 -0.3438 -0.7426 H 0 0 0 0 0 0 | |
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| 80750 4.0255 -0.0982 4.1979 H 0 0 0 0 0 0 | |
| 80751 3.0698 -0.8668 2.9244 H 0 0 0 0 0 0 | |
| 80752 2.7652 0.8517 3.4006 H 0 0 0 0 0 0 | |
| 80753 -6.8645 -0.4322 -4.8318 H 0 0 0 0 0 0 | |
| 80754 -6.6557 -1.9675 -4.0522 H 0 0 0 0 0 0 | |
| 80755 -4.3083 3.0927 -4.1027 H 0 0 0 0 0 0 | |
| 80756 -2.9736 3.1570 -3.0334 H 0 0 0 0 0 0 | |
| 80757 1 2 1 0 0 0 | |
| 80758 1 10 1 0 0 0 | |
| 80759 1 15 2 0 0 0 | |
| 80760 2 3 2 0 0 0 | |
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| 80771 7 32 1 0 0 0 | |
| 80772 7 33 1 0 0 0 | |
| 80773 8 9 1 0 0 0 | |
| 80774 8 16 1 0 0 0 | |
| 80775 9 10 2 0 0 0 | |
| 80776 9 34 1 0 0 0 | |
| 80777 11 12 2 0 0 0 | |
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| 80782 16 17 2 0 0 0 | |
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| 80806 28 47 1 0 0 0 | |
| 80807 29 48 1 0 0 0 | |
| 80808 29 49 1 0 0 0 | |
| 80809 M END | |
| 80810 > <Name> | |
| 80811 47-6 | |
| 80812 | |
| 80813 > <Family> | |
| 80814 misc | |
| 80815 | |
| 80816 > <PC_uM> | |
| 80817 1.280000 | |
| 80818 | |
| 80819 > <TG_uM> | |
| 80820 1.120000 | |
| 80821 | |
| 80822 > <RL_uM> | |
| 80823 0.240000 | |
| 80824 | |
| 80825 > <set> | |
| 80826 1 | |
| 80827 | |
| 80828 $$$$ | |
| 80829 47-8 | |
| 80830 Cerius2 12180216033D 1 1.00000 | |
| 80831 Structure written by MMmdl. | |
| 80832 47 50 0 0 0 0 0 0 0 0999 V2000 | |
| 80833 -1.9007 -2.3013 -0.8953 C 0 0 0 0 0 0 | |
| 80834 -3.2501 -2.1563 -1.0661 N 0 0 0 0 0 0 | |
| 80835 -3.7898 -1.0014 -0.8762 C 0 0 0 0 0 0 | |
| 80836 -3.1358 0.2617 -0.4722 C 0 0 0 0 0 0 | |
| 80837 -1.7879 0.2506 -0.5225 C 0 0 0 0 0 0 | |
| 80838 -0.9286 1.4387 -0.3953 C 0 0 0 0 0 0 | |
| 80839 0.4077 1.2803 -0.4207 C 0 0 0 0 0 0 | |
| 80840 1.0285 0.0417 -0.5725 N 0 0 0 0 0 0 | |
| 80841 0.2293 -1.0913 -0.7442 C 0 0 0 0 0 0 | |
| 80842 -1.1185 -1.0442 -0.7462 C 0 0 0 0 0 0 | |
| 80843 -5.8208 0.1200 -0.9230 C 0 0 0 0 0 0 | |
| 80844 -5.1270 -0.9484 -1.1354 N 0 0 0 0 0 0 | |
| 80845 -4.0601 1.3726 -0.1268 C 0 0 0 0 0 0 | |
| 80846 -5.3319 1.2645 -0.3818 N 0 0 0 0 0 0 | |
| 80847 -1.3634 -3.4058 -0.8938 O 0 0 0 0 0 0 | |
| 80848 2.4549 -0.0626 -0.5781 C 0 0 0 0 0 0 | |
| 80849 3.1543 -0.4653 0.5849 C 0 0 0 0 0 0 | |
| 80850 4.5551 -0.5629 0.5793 C 0 0 0 0 0 0 | |
| 80851 5.2695 -0.3082 -0.5965 C 0 0 0 0 0 0 | |
| 80852 4.6006 0.1353 -1.7427 C 0 0 0 0 0 0 | |
| 80853 3.1998 0.2345 -1.7445 C 0 0 0 0 0 0 | |
| 80854 5.3133 0.3881 -2.8924 O 0 0 0 0 0 0 | |
| 80855 5.8561 1.7133 -2.8576 C 0 0 0 0 0 0 | |
| 80856 6.6373 -0.4409 -0.6103 O 0 0 0 0 0 0 | |
| 80857 6.9962 -1.7714 -1.0005 C 0 0 0 0 0 0 | |
| 80858 5.2221 -0.9889 1.7050 O 0 0 0 0 0 0 | |
| 80859 5.7622 0.1311 2.4163 C 0 0 0 0 0 0 | |
| 80860 -7.1307 0.1161 -1.2310 N 0 0 0 0 0 0 | |
| 80861 -3.6959 2.5190 0.5135 N 0 0 0 0 0 0 | |
| 80862 2.3892 0.7000 -3.2122 Cl 0 0 0 0 0 0 | |
| 80863 2.2883 -0.8339 2.0487 Cl 0 0 0 0 0 0 | |
| 80864 -1.3366 2.4394 -0.3468 H 0 0 0 0 0 0 | |
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| 80869 5.0740 2.4617 -2.6888 H 0 0 0 0 0 0 | |
| 80870 8.0884 -1.8342 -1.0033 H 0 0 0 0 0 0 | |
| 80871 6.6397 -1.9978 -2.0112 H 0 0 0 0 0 0 | |
| 80872 6.6148 -2.5097 -0.2870 H 0 0 0 0 0 0 | |
| 80873 6.1605 -0.2389 3.3657 H 0 0 0 0 0 0 | |
| 80874 4.9897 0.8756 2.6387 H 0 0 0 0 0 0 | |
| 80875 6.5849 0.5918 1.8603 H 0 0 0 0 0 0 | |
| 80876 -7.7067 0.9321 -1.0666 H 0 0 0 0 0 0 | |
| 80877 -7.5729 -0.7036 -1.6273 H 0 0 0 0 0 0 | |
| 80878 -4.4081 3.2068 0.7379 H 0 0 0 0 0 0 | |
| 80879 -2.8297 2.6162 1.0304 H 0 0 0 0 0 0 | |
| 80880 1 2 1 0 0 0 | |
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| 80927 28 45 1 0 0 0 | |
| 80928 29 46 1 0 0 0 | |
| 80929 29 47 1 0 0 0 | |
| 80930 M END | |
| 80931 > <Name> | |
| 80932 47-8 | |
| 80933 | |
| 80934 > <Family> | |
| 80935 misc | |
| 80936 | |
| 80937 > <PC_uM> | |
| 80938 >1 | |
| 80939 | |
| 80940 > <TG_uM> | |
| 80941 2.300000 | |
| 80942 | |
| 80943 > <RL_uM> | |
| 80944 0.500000 | |
| 80945 | |
| 80946 > <set> | |
| 80947 2 | |
| 80948 | |
| 80949 $$$$ | |
| 80950 47-9 | |
| 80951 Cerius2 12180216033D 1 1.00000 | |
| 80952 Structure written by MMmdl. | |
| 80953 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 80954 -1.2199 -2.0295 1.8119 C 0 0 0 0 0 0 | |
| 80955 -2.5558 -2.1611 1.9628 N 0 0 0 0 0 0 | |
| 80956 -3.3422 -1.1021 1.7779 C 0 0 0 0 0 0 | |
| 80957 -2.8321 0.1621 1.4558 C 0 0 0 0 0 0 | |
| 80958 -1.3986 0.2971 1.3526 C 0 0 0 0 0 0 | |
| 80959 -0.7179 1.6141 1.0469 C 0 0 0 0 0 0 | |
| 80960 0.7691 1.6221 1.4114 C 0 0 0 0 0 0 | |
| 80961 1.4244 0.4449 0.8271 N 0 0 0 0 0 0 | |
| 80962 0.9136 -0.8412 1.3253 C 0 0 0 0 0 0 | |
| 80963 -0.5885 -0.8412 1.4927 C 0 0 0 0 0 0 | |
| 80964 -5.4922 -0.3703 1.7375 C 0 0 0 0 0 0 | |
| 80965 -4.6309 -1.3592 1.9212 N 0 0 0 0 0 0 | |
| 80966 -3.8408 1.1300 1.2616 C 0 0 0 0 0 0 | |
| 80967 -5.1469 0.8669 1.4111 N 0 0 0 0 0 0 | |
| 80968 2.6880 0.5504 0.2590 C 0 0 0 0 0 0 | |
| 80969 3.6609 -0.4605 0.4021 C 0 0 0 0 0 0 | |
| 80970 4.9330 -0.3678 -0.1849 C 0 0 0 0 0 0 | |
| 80971 5.2537 0.7688 -0.9347 C 0 0 0 0 0 0 | |
| 80972 4.3214 1.7955 -1.0684 C 0 0 0 0 0 0 | |
| 80973 3.0455 1.6682 -0.5120 C 0 0 0 0 0 0 | |
| 80974 4.6081 2.9170 -1.8036 O 0 0 0 0 0 0 | |
| 80975 5.1822 3.9185 -0.9552 C 0 0 0 0 0 0 | |
| 80976 6.5083 0.8849 -1.4843 O 0 0 0 0 0 0 | |
| 80977 6.4687 0.5445 -2.8751 C 0 0 0 0 0 0 | |
| 80978 5.9161 -1.3197 -0.0883 O 0 0 0 0 0 0 | |
| 80979 5.5609 -2.5616 0.5150 C 0 0 0 0 0 0 | |
| 80980 -6.8170 -0.6411 1.8884 N 0 0 0 0 0 0 | |
| 80981 -3.5795 2.4462 0.9127 N 0 0 0 0 0 0 | |
| 80982 -0.6483 -2.9459 1.9598 H 0 0 0 0 0 0 | |
| 80983 -1.1733 2.4249 1.6209 H 0 0 0 0 0 0 | |
| 80984 -0.8325 1.8229 -0.0232 H 0 0 0 0 0 0 | |
| 80985 0.8930 1.5861 2.5026 H 0 0 0 0 0 0 | |
| 80986 1.2022 2.5741 1.0898 H 0 0 0 0 0 0 | |
| 80987 1.3771 -1.0674 2.2940 H 0 0 0 0 0 0 | |
| 80988 1.1622 -1.6377 0.6113 H 0 0 0 0 0 0 | |
| 80989 3.4221 -1.3289 1.0080 H 0 0 0 0 0 0 | |
| 80990 2.3248 2.4576 -0.7113 H 0 0 0 0 0 0 | |
| 80991 5.4800 4.7589 -1.5884 H 0 0 0 0 0 0 | |
| 80992 6.0742 3.5464 -0.4394 H 0 0 0 0 0 0 | |
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| 80994 7.5004 0.4157 -3.2183 H 0 0 0 0 0 0 | |
| 80995 6.0167 1.3524 -3.4598 H 0 0 0 0 0 0 | |
| 80996 5.9338 -0.3972 -3.0459 H 0 0 0 0 0 0 | |
| 80997 6.4268 -3.2261 0.4388 H 0 0 0 0 0 0 | |
| 80998 4.7267 -3.0349 -0.0142 H 0 0 0 0 0 0 | |
| 80999 5.3342 -2.4306 1.5780 H 0 0 0 0 0 0 | |
| 81000 -7.4947 0.0930 1.7491 H 0 0 0 0 0 0 | |
| 81001 -7.1153 -1.5781 2.1181 H 0 0 0 0 0 0 | |
| 81002 -3.1629 3.0112 1.6488 H 0 0 0 0 0 0 | |
| 81003 -3.0704 2.5653 0.0406 H 0 0 0 0 0 0 | |
| 81004 1 2 2 0 0 0 | |
| 81005 1 10 1 0 0 0 | |
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| 81042 22 38 1 0 0 0 | |
| 81043 22 39 1 0 0 0 | |
| 81044 22 40 1 0 0 0 | |
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| 81054 27 48 1 0 0 0 | |
| 81055 28 49 1 0 0 0 | |
| 81056 28 50 1 0 0 0 | |
| 81057 M END | |
| 81058 > <Name> | |
| 81059 47-9 | |
| 81060 | |
| 81061 > <Family> | |
| 81062 misc | |
| 81063 | |
| 81064 > <PC_uM> | |
| 81065 >2.27 | |
| 81066 | |
| 81067 > <TG_uM> | |
| 81068 N/A | |
| 81069 | |
| 81070 > <RL_uM> | |
| 81071 >2.7 | |
| 81072 | |
| 81073 > <set> | |
| 81074 1 | |
| 81075 | |
| 81076 $$$$ | |
| 81077 47-10 | |
| 81078 Cerius2 12180216033D 1 1.00000 | |
| 81079 Structure written by MMmdl. | |
| 81080 48 51 0 0 0 0 0 0 0 0999 V2000 | |
| 81081 -1.1223 -2.0959 3.0710 C 0 0 0 0 0 0 | |
| 81082 -2.3749 -2.0844 3.5710 N 0 0 0 0 0 0 | |
| 81083 -3.0968 -0.9679 3.5053 C 0 0 0 0 0 0 | |
| 81084 -2.6119 0.2110 2.9249 C 0 0 0 0 0 0 | |
| 81085 -1.2581 0.1863 2.4194 C 0 0 0 0 0 0 | |
| 81086 -0.5644 1.3462 1.8340 C 0 0 0 0 0 0 | |
| 81087 0.6413 1.2133 1.2715 C 0 0 0 0 0 0 | |
| 81088 1.3659 0.0368 1.2134 N 0 0 0 0 0 0 | |
| 81089 0.9119 -1.1318 2.0008 C 0 0 0 0 0 0 | |
| 81090 -0.5155 -1.0031 2.4878 C 0 0 0 0 0 0 | |
| 81091 -5.1076 -0.0401 4.0182 C 0 0 0 0 0 0 | |
| 81092 -4.3017 -1.0894 4.0375 N 0 0 0 0 0 0 | |
| 81093 -3.5729 1.2490 2.9261 C 0 0 0 0 0 0 | |
| 81094 -4.7928 1.1255 3.4764 N 0 0 0 0 0 0 | |
| 81095 2.5678 -0.1092 0.4696 C 0 0 0 0 0 0 | |
| 81096 3.5372 -1.0844 0.7919 C 0 0 0 0 0 0 | |
| 81097 4.6982 -1.2620 0.0233 C 0 0 0 0 0 0 | |
| 81098 4.9317 -0.4205 -1.0693 C 0 0 0 0 0 0 | |
| 81099 4.0200 0.5911 -1.3715 C 0 0 0 0 0 0 | |
| 81100 2.8405 0.7207 -0.6353 C 0 0 0 0 0 0 | |
| 81101 4.2040 1.4207 -2.4480 O 0 0 0 0 0 0 | |
| 81102 5.0094 2.5421 -2.0684 C 0 0 0 0 0 0 | |
| 81103 6.0671 -0.5623 -1.8285 O 0 0 0 0 0 0 | |
| 81104 5.8446 -1.5377 -2.8531 C 0 0 0 0 0 0 | |
| 81105 5.6487 -2.2145 0.2890 O 0 0 0 0 0 0 | |
| 81106 5.1724 -3.4008 0.9279 C 0 0 0 0 0 0 | |
| 81107 -6.3382 -0.1638 4.5869 N 0 0 0 0 0 0 | |
| 81108 -3.3555 2.5020 2.3744 N 0 0 0 0 0 0 | |
| 81109 -0.5989 -3.0468 3.1634 H 0 0 0 0 0 0 | |
| 81110 -1.0043 2.3313 1.8557 H 0 0 0 0 0 0 | |
| 81111 1.1219 2.0939 0.8513 H 0 0 0 0 0 0 | |
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| 81122 5.8990 -4.1954 0.7366 H 0 0 0 0 0 0 | |
| 81123 4.2102 -3.7299 0.5199 H 0 0 0 0 0 0 | |
| 81124 5.1097 -3.2519 2.0101 H 0 0 0 0 0 0 | |
| 81125 -6.9671 0.6252 4.5907 H 0 0 0 0 0 0 | |
| 81126 -6.6164 -1.0407 5.0025 H 0 0 0 0 0 0 | |
| 81127 -2.7001 3.0841 2.8909 H 0 0 0 0 0 0 | |
| 81128 -3.1235 2.4919 1.3824 H 0 0 0 0 0 0 | |
| 81129 1 2 2 0 0 0 | |
| 81130 1 10 1 0 0 0 | |
| 81131 1 29 1 0 0 0 | |
| 81132 2 3 1 0 0 0 | |
| 81133 3 4 2 0 0 0 | |
| 81134 3 12 1 0 0 0 | |
| 81135 4 5 1 0 0 0 | |
| 81136 4 13 1 0 0 0 | |
| 81137 5 6 1 0 0 0 | |
| 81138 5 10 2 0 0 0 | |
| 81139 6 7 2 0 0 0 | |
| 81140 6 30 1 0 0 0 | |
| 81141 7 8 1 0 0 0 | |
| 81142 7 31 1 0 0 0 | |
| 81143 8 9 1 0 0 0 | |
| 81144 8 15 1 0 0 0 | |
| 81145 9 10 1 0 0 0 | |
| 81146 9 32 1 0 0 0 | |
| 81147 9 33 1 0 0 0 | |
| 81148 11 12 2 0 0 0 | |
| 81149 11 14 1 0 0 0 | |
| 81150 11 27 1 0 0 0 | |
| 81151 13 14 2 0 0 0 | |
| 81152 13 28 1 0 0 0 | |
| 81153 15 16 2 0 0 0 | |
| 81154 15 20 1 0 0 0 | |
| 81155 16 17 1 0 0 0 | |
| 81156 16 34 1 0 0 0 | |
| 81157 17 18 2 0 0 0 | |
| 81158 17 25 1 0 0 0 | |
| 81159 18 19 1 0 0 0 | |
| 81160 18 23 1 0 0 0 | |
| 81161 19 20 2 0 0 0 | |
| 81162 19 21 1 0 0 0 | |
| 81163 20 35 1 0 0 0 | |
| 81164 21 22 1 0 0 0 | |
| 81165 22 36 1 0 0 0 | |
| 81166 22 37 1 0 0 0 | |
| 81167 22 38 1 0 0 0 | |
| 81168 23 24 1 0 0 0 | |
| 81169 24 39 1 0 0 0 | |
| 81170 24 40 1 0 0 0 | |
| 81171 24 41 1 0 0 0 | |
| 81172 25 26 1 0 0 0 | |
| 81173 26 42 1 0 0 0 | |
| 81174 26 43 1 0 0 0 | |
| 81175 26 44 1 0 0 0 | |
| 81176 27 45 1 0 0 0 | |
| 81177 27 46 1 0 0 0 | |
| 81178 28 47 1 0 0 0 | |
| 81179 28 48 1 0 0 0 | |
| 81180 M END | |
| 81181 > <Name> | |
| 81182 47-10 | |
| 81183 | |
| 81184 > <Family> | |
| 81185 misc | |
| 81186 | |
| 81187 > <PC_uM> | |
| 81188 4.600000 | |
| 81189 | |
| 81190 > <TG_uM> | |
| 81191 0.760000 | |
| 81192 | |
| 81193 > <RL_uM> | |
| 81194 0.470000 | |
| 81195 | |
| 81196 > <set> | |
| 81197 2 | |
| 81198 | |
| 81199 $$$$ | |
| 81200 47-11 | |
| 81201 Cerius2 12180216033D 1 1.00000 | |
| 81202 Structure written by MMmdl. | |
| 81203 54 57 0 0 0 0 0 0 0 0999 V2000 | |
| 81204 -1.6690 -2.0615 -0.9570 C 0 0 0 0 0 0 | |
| 81205 -2.8857 -2.1170 -1.7377 N 0 0 0 0 0 0 | |
| 81206 -3.5967 -0.9668 -1.9951 C 0 0 0 0 0 0 | |
| 81207 -3.0383 0.2935 -1.8069 C 0 0 0 0 0 0 | |
| 81208 -1.5996 0.4239 -1.3294 C 0 0 0 0 0 0 | |
| 81209 -0.7712 1.5339 -2.0050 C 0 0 0 0 0 0 | |
| 81210 0.7256 1.2308 -2.1545 C 0 0 0 0 0 0 | |
| 81211 1.2405 0.4318 -1.0342 N 0 0 0 0 0 0 | |
| 81212 0.4830 -0.7799 -0.6562 C 0 0 0 0 0 0 | |
| 81213 -0.8195 -0.8987 -1.4519 C 0 0 0 0 0 0 | |
| 81214 -5.5963 -0.0699 -2.6298 C 0 0 0 0 0 0 | |
| 81215 -4.8529 -1.1532 -2.4266 N 0 0 0 0 0 0 | |
| 81216 -3.9204 1.3495 -1.9791 C 0 0 0 0 0 0 | |
| 81217 -5.1806 1.1749 -2.4093 N 0 0 0 0 0 0 | |
| 81218 2.5580 0.5600 -0.5916 C 0 0 0 0 0 0 | |
| 81219 2.9523 0.0662 0.6690 C 0 0 0 0 0 0 | |
| 81220 4.2678 0.1782 1.1383 C 0 0 0 0 0 0 | |
| 81221 5.2306 0.7698 0.3127 C 0 0 0 0 0 0 | |
| 81222 4.8747 1.3108 -0.9298 C 0 0 0 0 0 0 | |
| 81223 3.5499 1.1891 -1.3691 C 0 0 0 0 0 0 | |
| 81224 5.8841 1.9071 -1.6440 O 0 0 0 0 0 0 | |
| 81225 5.4951 2.7466 -2.7312 C 0 0 0 0 0 0 | |
| 81226 6.5274 0.9000 0.7585 O 0 0 0 0 0 0 | |
| 81227 7.2790 -0.2665 0.4033 C 0 0 0 0 0 0 | |
| 81228 4.7029 -0.2668 2.3606 O 0 0 0 0 0 0 | |
| 81229 3.7039 -0.6013 3.3229 C 0 0 0 0 0 0 | |
| 81230 -6.8692 -0.2447 -3.0796 N 0 0 0 0 0 0 | |
| 81231 -3.5706 2.6670 -1.7309 N 0 0 0 0 0 0 | |
| 81232 -1.1280 -3.0079 -1.0668 H 0 0 0 0 0 0 | |
| 81233 -1.9176 -1.9489 0.1055 H 0 0 0 0 0 0 | |
| 81234 -3.3729 -3.0025 -1.8504 H 0 0 0 0 0 0 | |
| 81235 -1.6737 0.6692 -0.2585 H 0 0 0 0 0 0 | |
| 81236 -0.8758 2.4518 -1.4123 H 0 0 0 0 0 0 | |
| 81237 -1.1609 1.7661 -3.0043 H 0 0 0 0 0 0 | |
| 81238 1.2332 2.1999 -2.2296 H 0 0 0 0 0 0 | |
| 81239 0.9107 0.6947 -3.0942 H 0 0 0 0 0 0 | |
| 81240 0.2460 -0.7416 0.4139 H 0 0 0 0 0 0 | |
| 81241 1.0939 -1.6733 -0.8371 H 0 0 0 0 0 0 | |
| 81242 -0.5836 -1.0834 -2.5108 H 0 0 0 0 0 0 | |
| 81243 2.2056 -0.4037 1.3011 H 0 0 0 0 0 0 | |
| 81244 3.2881 1.5583 -2.3554 H 0 0 0 0 0 0 | |
| 81245 6.3892 3.2701 -3.0829 H 0 0 0 0 0 0 | |
| 81246 4.7708 3.5028 -2.4104 H 0 0 0 0 0 0 | |
| 81247 5.1085 2.1508 -3.5639 H 0 0 0 0 0 0 | |
| 81248 8.3143 -0.1032 0.7166 H 0 0 0 0 0 0 | |
| 81249 7.2729 -0.4310 -0.6799 H 0 0 0 0 0 0 | |
| 81250 6.9020 -1.1525 0.9252 H 0 0 0 0 0 0 | |
| 81251 4.2118 -0.8037 4.2705 H 0 0 0 0 0 0 | |
| 81252 3.1666 -1.5102 3.0330 H 0 0 0 0 0 0 | |
| 81253 3.0140 0.2336 3.4874 H 0 0 0 0 0 0 | |
| 81254 -7.4560 0.5604 -3.2404 H 0 0 0 0 0 0 | |
| 81255 -7.2154 -1.1769 -3.2531 H 0 0 0 0 0 0 | |
| 81256 -2.9325 3.0752 -2.4092 H 0 0 0 0 0 0 | |
| 81257 -3.2323 2.8465 -0.7878 H 0 0 0 0 0 0 | |
| 81258 1 2 1 0 0 0 | |
| 81259 1 10 1 0 0 0 | |
| 81260 1 29 1 0 0 0 | |
| 81261 1 30 1 0 0 0 | |
| 81262 2 3 1 0 0 0 | |
| 81263 2 31 1 0 0 0 | |
| 81264 3 4 2 0 0 0 | |
| 81265 3 12 1 0 0 0 | |
| 81266 4 5 1 0 0 0 | |
| 81267 4 13 1 0 0 0 | |
| 81268 5 6 1 0 0 0 | |
| 81269 5 10 1 0 0 0 | |
| 81270 5 32 1 0 0 0 | |
| 81271 6 7 1 0 0 0 | |
| 81272 6 33 1 0 0 0 | |
| 81273 6 34 1 0 0 0 | |
| 81274 7 8 1 0 0 0 | |
| 81275 7 35 1 0 0 0 | |
| 81276 7 36 1 0 0 0 | |
| 81277 8 9 1 0 0 0 | |
| 81278 8 15 1 0 0 0 | |
| 81279 9 10 1 0 0 0 | |
| 81280 9 37 1 0 0 0 | |
| 81281 9 38 1 0 0 0 | |
| 81282 10 39 1 0 0 0 | |
| 81283 11 12 2 0 0 0 | |
| 81284 11 14 1 0 0 0 | |
| 81285 11 27 1 0 0 0 | |
| 81286 13 14 2 0 0 0 | |
| 81287 13 28 1 0 0 0 | |
| 81288 15 16 2 0 0 0 | |
| 81289 15 20 1 0 0 0 | |
| 81290 16 17 1 0 0 0 | |
| 81291 16 40 1 0 0 0 | |
| 81292 17 18 2 0 0 0 | |
| 81293 17 25 1 0 0 0 | |
| 81294 18 19 1 0 0 0 | |
| 81295 18 23 1 0 0 0 | |
| 81296 19 20 2 0 0 0 | |
| 81297 19 21 1 0 0 0 | |
| 81298 20 41 1 0 0 0 | |
| 81299 21 22 1 0 0 0 | |
| 81300 22 42 1 0 0 0 | |
| 81301 22 43 1 0 0 0 | |
| 81302 22 44 1 0 0 0 | |
| 81303 23 24 1 0 0 0 | |
| 81304 24 45 1 0 0 0 | |
| 81305 24 46 1 0 0 0 | |
| 81306 24 47 1 0 0 0 | |
| 81307 25 26 1 0 0 0 | |
| 81308 26 48 1 0 0 0 | |
| 81309 26 49 1 0 0 0 | |
| 81310 26 50 1 0 0 0 | |
| 81311 27 51 1 0 0 0 | |
| 81312 27 52 1 0 0 0 | |
| 81313 28 53 1 0 0 0 | |
| 81314 28 54 1 0 0 0 | |
| 81315 M END | |
| 81316 > <Name> | |
| 81317 47-11 | |
| 81318 | |
| 81319 > <Family> | |
| 81320 misc | |
| 81321 | |
| 81322 > <PC_uM> | |
| 81323 2.200000 | |
| 81324 | |
| 81325 > <TG_uM> | |
| 81326 0.290000 | |
| 81327 | |
| 81328 > <RL_uM> | |
| 81329 0.160000 | |
| 81330 | |
| 81331 > <set> | |
| 81332 0 | |
| 81333 | |
| 81334 $$$$ | |
| 81335 14-11 | |
| 81336 Cerius2 12180216033D 1 1.00000 | |
| 81337 Structure written by MMmdl. | |
| 81338 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 81339 -3.8562 1.9406 0.2978 N 0 0 0 0 0 0 | |
| 81340 -3.6668 0.6484 0.0414 C 0 0 0 0 0 0 | |
| 81341 -2.4815 0.0452 0.0340 N 0 0 0 0 0 0 | |
| 81342 -1.4076 0.7771 0.2897 C 0 0 0 0 0 0 | |
| 81343 -1.4868 2.1329 0.5711 C 0 0 0 0 0 0 | |
| 81344 -2.7733 2.6736 0.5807 C 0 0 0 0 0 0 | |
| 81345 -0.2338 0.1414 0.2589 N 0 0 0 0 0 0 | |
| 81346 0.9321 0.7936 0.4949 C 0 0 0 0 0 0 | |
| 81347 0.9343 2.1710 0.7798 C 0 0 0 0 0 0 | |
| 81348 -0.2908 2.8372 0.8148 C 0 0 0 0 0 0 | |
| 81349 -3.0099 4.0164 0.8128 N 0 0 0 0 0 0 | |
| 81350 -4.7640 -0.1084 -0.2333 N 0 0 0 0 0 0 | |
| 81351 2.1309 2.8572 1.0221 C 0 0 0 0 0 0 | |
| 81352 2.1717 0.1163 0.4606 C 0 0 0 0 0 0 | |
| 81353 3.3802 0.8133 0.7069 C 0 0 0 0 0 0 | |
| 81354 3.3453 2.1813 0.9856 C 0 0 0 0 0 0 | |
| 81355 2.2584 -1.2665 0.1829 C 0 0 0 0 0 0 | |
| 81356 3.4817 -1.9452 0.1475 C 0 0 0 0 0 0 | |
| 81357 4.6552 -1.2415 0.3921 C 0 0 0 0 0 0 | |
| 81358 4.6035 0.1272 0.6696 C 0 0 0 0 0 0 | |
| 81359 3.3893 -3.2803 -0.1351 O 0 0 0 0 0 0 | |
| 81360 4.6123 -4.0145 -0.1754 C 0 0 0 0 0 0 | |
| 81361 -0.3228 3.9043 1.0266 H 0 0 0 0 0 0 | |
| 81362 -2.4572 4.4922 1.5189 H 0 0 0 0 0 0 | |
| 81363 -3.9872 4.2930 0.7879 H 0 0 0 0 0 0 | |
| 81364 -4.6591 -1.0922 -0.4332 H 0 0 0 0 0 0 | |
| 81365 -5.6782 0.3196 -0.2362 H 0 0 0 0 0 0 | |
| 81366 2.1273 3.9242 1.2419 H 0 0 0 0 0 0 | |
| 81367 4.2634 2.7358 1.1777 H 0 0 0 0 0 0 | |
| 81368 1.3470 -1.8332 -0.0114 H 0 0 0 0 0 0 | |
| 81369 5.6307 -1.7201 0.3763 H 0 0 0 0 0 0 | |
| 81370 5.5383 0.6557 0.8579 H 0 0 0 0 0 0 | |
| 81371 4.3677 -5.0552 -0.4088 H 0 0 0 0 0 0 | |
| 81372 5.1125 -3.9990 0.7986 H 0 0 0 0 0 0 | |
| 81373 5.2698 -3.6401 -0.9669 H 0 0 0 0 0 0 | |
| 81374 1 2 2 0 0 0 | |
| 81375 1 6 1 0 0 0 | |
| 81376 2 3 1 0 0 0 | |
| 81377 2 12 1 0 0 0 | |
| 81378 3 4 2 0 0 0 | |
| 81379 4 5 1 0 0 0 | |
| 81380 4 7 1 0 0 0 | |
| 81381 5 6 2 0 0 0 | |
| 81382 5 10 1 0 0 0 | |
| 81383 6 11 1 0 0 0 | |
| 81384 7 8 2 0 0 0 | |
| 81385 8 9 1 0 0 0 | |
| 81386 8 14 1 0 0 0 | |
| 81387 9 10 2 0 0 0 | |
| 81388 9 13 1 0 0 0 | |
| 81389 10 23 1 0 0 0 | |
| 81390 11 24 1 0 0 0 | |
| 81391 11 25 1 0 0 0 | |
| 81392 12 26 1 0 0 0 | |
| 81393 12 27 1 0 0 0 | |
| 81394 13 16 2 0 0 0 | |
| 81395 13 28 1 0 0 0 | |
| 81396 14 15 2 0 0 0 | |
| 81397 14 17 1 0 0 0 | |
| 81398 15 16 1 0 0 0 | |
| 81399 15 20 1 0 0 0 | |
| 81400 16 29 1 0 0 0 | |
| 81401 17 18 2 0 0 0 | |
| 81402 17 30 1 0 0 0 | |
| 81403 18 19 1 0 0 0 | |
| 81404 18 21 1 0 0 0 | |
| 81405 19 20 2 0 0 0 | |
| 81406 19 31 1 0 0 0 | |
| 81407 20 32 1 0 0 0 | |
| 81408 21 22 1 0 0 0 | |
| 81409 22 33 1 0 0 0 | |
| 81410 22 34 1 0 0 0 | |
| 81411 22 35 1 0 0 0 | |
| 81412 M END | |
| 81413 > <Name> | |
| 81414 14-11 | |
| 81415 | |
| 81416 > <Family> | |
| 81417 misc | |
| 81418 | |
| 81419 > <PC_uM> | |
| 81420 >1.85 | |
| 81421 | |
| 81422 > <TG_uM> | |
| 81423 1.850000 | |
| 81424 | |
| 81425 > <RL_uM> | |
| 81426 >18.5 | |
| 81427 | |
| 81428 > <set> | |
| 81429 0 | |
| 81430 | |
| 81431 $$$$ | |
| 81432 48-3 | |
| 81433 Cerius2 12180216033D 1 1.00000 | |
| 81434 Structure written by MMmdl. | |
| 81435 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 81436 0.5277 1.2334 4.7555 C 0 0 0 0 0 0 | |
| 81437 -0.8389 1.1589 4.7973 N 0 0 0 0 0 0 | |
| 81438 -1.6530 0.8814 3.6873 C 0 0 0 0 0 0 | |
| 81439 -1.0726 0.6474 2.4434 C 0 0 0 0 0 0 | |
| 81440 0.3817 0.7256 2.3520 C 0 0 0 0 0 0 | |
| 81441 1.2659 0.5767 1.1667 C 0 0 0 0 0 0 | |
| 81442 2.6386 0.5198 1.7363 N 0 0 0 0 0 0 | |
| 81443 2.5601 1.0732 3.1111 C 0 0 0 0 0 0 | |
| 81444 1.1177 1.0041 3.4318 C 0 0 0 0 0 0 | |
| 81445 -3.7572 0.6310 2.8792 C 0 0 0 0 0 0 | |
| 81446 -2.9743 0.8703 3.9268 N 0 0 0 0 0 0 | |
| 81447 -1.9826 0.3886 1.4325 C 0 0 0 0 0 0 | |
| 81448 -3.3126 0.4032 1.6408 N 0 0 0 0 0 0 | |
| 81449 1.2193 1.4793 5.7400 O 0 0 0 0 0 0 | |
| 81450 3.8391 0.5639 -0.4364 C 0 0 0 0 0 0 | |
| 81451 3.7252 1.3208 -1.6196 C 0 0 0 0 0 0 | |
| 81452 3.9276 0.7308 -2.8732 C 0 0 0 0 0 0 | |
| 81453 4.2512 -0.6331 -2.9355 C 0 0 0 0 0 0 | |
| 81454 4.3309 -1.3976 -1.7674 C 0 0 0 0 0 0 | |
| 81455 4.1599 -0.7991 -0.5230 C 0 0 0 0 0 0 | |
| 81456 4.6483 -2.7299 -1.8206 O 0 0 0 0 0 0 | |
| 81457 3.4530 -3.5078 -1.9506 C 0 0 0 0 0 0 | |
| 81458 4.4417 -1.2405 -4.1551 O 0 0 0 0 0 0 | |
| 81459 5.8241 -1.1587 -4.5214 C 0 0 0 0 0 0 | |
| 81460 3.8247 1.3806 -4.0760 O 0 0 0 0 0 0 | |
| 81461 3.7243 2.8024 -4.0406 C 0 0 0 0 0 0 | |
| 81462 -5.1016 0.6088 3.0846 N 0 0 0 0 0 0 | |
| 81463 -1.6173 0.1433 0.1215 N 0 0 0 0 0 0 | |
| 81464 3.6337 1.2195 0.9165 C 0 0 0 0 0 0 | |
| 81465 -1.3086 1.3156 5.6800 H 0 0 0 0 0 0 | |
| 81466 1.1259 1.4266 0.4879 H 0 0 0 0 0 0 | |
| 81467 1.0843 -0.3599 0.6334 H 0 0 0 0 0 0 | |
| 81468 2.9035 2.1131 3.1699 H 0 0 0 0 0 0 | |
| 81469 3.1598 0.4570 3.7877 H 0 0 0 0 0 0 | |
| 81470 3.4706 2.3744 -1.5334 H 0 0 0 0 0 0 | |
| 81471 4.2603 -1.3938 0.3834 H 0 0 0 0 0 0 | |
| 81472 3.7440 -4.5613 -2.0152 H 0 0 0 0 0 0 | |
| 81473 2.9066 -3.2510 -2.8651 H 0 0 0 0 0 0 | |
| 81474 2.8077 -3.3855 -1.0738 H 0 0 0 0 0 0 | |
| 81475 5.9506 -1.6843 -5.4728 H 0 0 0 0 0 0 | |
| 81476 6.4635 -1.6460 -3.7768 H 0 0 0 0 0 0 | |
| 81477 6.1318 -0.1173 -4.6652 H 0 0 0 0 0 0 | |
| 81478 3.7419 3.1613 -5.0736 H 0 0 0 0 0 0 | |
| 81479 4.5775 3.2458 -3.5172 H 0 0 0 0 0 0 | |
| 81480 2.7760 3.1177 -3.5958 H 0 0 0 0 0 0 | |
| 81481 -5.7228 0.4120 2.3132 H 0 0 0 0 0 0 | |
| 81482 -5.4694 0.7558 4.0125 H 0 0 0 0 0 0 | |
| 81483 -0.8686 -0.5174 -0.0478 H 0 0 0 0 0 0 | |
| 81484 -2.4086 0.0110 -0.5037 H 0 0 0 0 0 0 | |
| 81485 4.6060 1.2083 1.4261 H 0 0 0 0 0 0 | |
| 81486 3.3573 2.2748 0.7919 H 0 0 0 0 0 0 | |
| 81487 1 2 1 0 0 0 | |
| 81488 1 9 1 0 0 0 | |
| 81489 1 14 2 0 0 0 | |
| 81490 2 3 1 0 0 0 | |
| 81491 2 30 1 0 0 0 | |
| 81492 3 4 2 0 0 0 | |
| 81493 3 11 1 0 0 0 | |
| 81494 4 5 1 0 0 0 | |
| 81495 4 12 1 0 0 0 | |
| 81496 5 6 1 0 0 0 | |
| 81497 5 9 2 0 0 0 | |
| 81498 6 7 1 0 0 0 | |
| 81499 6 31 1 0 0 0 | |
| 81500 6 32 1 0 0 0 | |
| 81501 7 8 1 0 0 0 | |
| 81502 7 29 1 0 0 0 | |
| 81503 8 9 1 0 0 0 | |
| 81504 8 33 1 0 0 0 | |
| 81505 8 34 1 0 0 0 | |
| 81506 10 11 2 0 0 0 | |
| 81507 10 13 1 0 0 0 | |
| 81508 10 27 1 0 0 0 | |
| 81509 12 13 2 0 0 0 | |
| 81510 12 28 1 0 0 0 | |
| 81511 15 16 2 0 0 0 | |
| 81512 15 20 1 0 0 0 | |
| 81513 15 29 1 0 0 0 | |
| 81514 16 17 1 0 0 0 | |
| 81515 16 35 1 0 0 0 | |
| 81516 17 18 2 0 0 0 | |
| 81517 17 25 1 0 0 0 | |
| 81518 18 19 1 0 0 0 | |
| 81519 18 23 1 0 0 0 | |
| 81520 19 20 2 0 0 0 | |
| 81521 19 21 1 0 0 0 | |
| 81522 20 36 1 0 0 0 | |
| 81523 21 22 1 0 0 0 | |
| 81524 22 37 1 0 0 0 | |
| 81525 22 38 1 0 0 0 | |
| 81526 22 39 1 0 0 0 | |
| 81527 23 24 1 0 0 0 | |
| 81528 24 40 1 0 0 0 | |
| 81529 24 41 1 0 0 0 | |
| 81530 24 42 1 0 0 0 | |
| 81531 25 26 1 0 0 0 | |
| 81532 26 43 1 0 0 0 | |
| 81533 26 44 1 0 0 0 | |
| 81534 26 45 1 0 0 0 | |
| 81535 27 46 1 0 0 0 | |
| 81536 27 47 1 0 0 0 | |
| 81537 28 48 1 0 0 0 | |
| 81538 28 49 1 0 0 0 | |
| 81539 29 50 1 0 0 0 | |
| 81540 29 51 1 0 0 0 | |
| 81541 M END | |
| 81542 > <Name> | |
| 81543 48-3 | |
| 81544 | |
| 81545 > <Family> | |
| 81546 misc | |
| 81547 | |
| 81548 > <PC_uM> | |
| 81549 94.500000 | |
| 81550 | |
| 81551 > <TG_uM> | |
| 81552 9.000000 | |
| 81553 | |
| 81554 > <RL_uM> | |
| 81555 42.900000 | |
| 81556 | |
| 81557 > <set> | |
| 81558 1 | |
| 81559 | |
| 81560 $$$$ | |
| 81561 48-4 | |
| 81562 Cerius2 12180216033D 1 1.00000 | |
| 81563 Structure written by MMmdl. | |
| 81564 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 81565 -0.4867 -3.6347 2.2479 C 0 0 0 0 0 0 | |
| 81566 -1.8456 -3.4518 2.3554 N 0 0 0 0 0 0 | |
| 81567 -2.3173 -2.2784 2.6308 C 0 0 0 0 0 0 | |
| 81568 -1.5736 -1.0240 2.8715 C 0 0 0 0 0 0 | |
| 81569 -0.2466 -1.1423 2.7790 C 0 0 0 0 0 0 | |
| 81570 0.8874 -0.1512 2.9281 C 0 0 0 0 0 0 | |
| 81571 2.0526 -1.0185 2.6853 N 0 0 0 0 0 0 | |
| 81572 1.6713 -2.3170 2.4272 C 0 0 0 0 0 0 | |
| 81573 0.3420 -2.4320 2.4714 C 0 0 0 0 0 0 | |
| 81574 -4.2786 -1.0797 2.9505 C 0 0 0 0 0 0 | |
| 81575 -3.6756 -2.1956 2.6941 N 0 0 0 0 0 0 | |
| 81576 -2.3625 0.1849 3.1705 C 0 0 0 0 0 0 | |
| 81577 -3.6611 0.1061 3.1981 N 0 0 0 0 0 0 | |
| 81578 0.0151 -4.7229 1.9783 O 0 0 0 0 0 0 | |
| 81579 3.6960 0.2813 1.4280 C 0 0 0 0 0 0 | |
| 81580 3.9404 1.6685 1.4570 C 0 0 0 0 0 0 | |
| 81581 4.2387 2.3725 0.2828 C 0 0 0 0 0 0 | |
| 81582 4.2909 1.6731 -0.9328 C 0 0 0 0 0 0 | |
| 81583 4.0023 0.3062 -0.9756 C 0 0 0 0 0 0 | |
| 81584 3.7350 -0.3928 0.1983 C 0 0 0 0 0 0 | |
| 81585 4.0529 -0.3831 -2.1592 O 0 0 0 0 0 0 | |
| 81586 2.7432 -0.4636 -2.7329 C 0 0 0 0 0 0 | |
| 81587 4.5735 2.3403 -2.1020 O 0 0 0 0 0 0 | |
| 81588 5.9894 2.3444 -2.3215 C 0 0 0 0 0 0 | |
| 81589 4.4875 3.7195 0.2162 O 0 0 0 0 0 0 | |
| 81590 4.6228 4.4142 1.4542 C 0 0 0 0 0 0 | |
| 81591 -5.6243 -1.0676 2.9756 N 0 0 0 0 0 0 | |
| 81592 -1.8308 1.4120 3.4259 N 0 0 0 0 0 0 | |
| 81593 3.3992 -0.4745 2.7054 C 0 0 0 0 0 0 | |
| 81594 0.9283 0.2686 3.9377 H 0 0 0 0 0 0 | |
| 81595 0.8286 0.6393 2.1730 H 0 0 0 0 0 0 | |
| 81596 2.4019 -3.0893 2.2176 H 0 0 0 0 0 0 | |
| 81597 3.8908 2.1768 2.4173 H 0 0 0 0 0 0 | |
| 81598 3.5489 -1.4643 0.1585 H 0 0 0 0 0 0 | |
| 81599 2.8213 -1.0412 -3.6589 H 0 0 0 0 0 0 | |
| 81600 2.3628 0.5337 -2.9826 H 0 0 0 0 0 0 | |
| 81601 2.0453 -0.9839 -2.0666 H 0 0 0 0 0 0 | |
| 81602 6.1778 2.8815 -3.2548 H 0 0 0 0 0 0 | |
| 81603 6.3766 1.3243 -2.4289 H 0 0 0 0 0 0 | |
| 81604 6.5182 2.8678 -1.5160 H 0 0 0 0 0 0 | |
| 81605 4.8961 5.4491 1.2261 H 0 0 0 0 0 0 | |
| 81606 5.4260 3.9841 2.0631 H 0 0 0 0 0 0 | |
| 81607 3.6740 4.4332 1.9989 H 0 0 0 0 0 0 | |
| 81608 -6.1344 -0.2117 3.1546 H 0 0 0 0 0 0 | |
| 81609 -6.1586 -1.9047 2.7795 H 0 0 0 0 0 0 | |
| 81610 -2.4534 2.1916 3.6162 H 0 0 0 0 0 0 | |
| 81611 -0.8463 1.6382 3.4371 H 0 0 0 0 0 0 | |
| 81612 4.1385 -1.2775 2.8212 H 0 0 0 0 0 0 | |
| 81613 3.5192 0.1777 3.5788 H 0 0 0 0 0 0 | |
| 81614 1 2 1 0 0 0 | |
| 81615 1 9 1 0 0 0 | |
| 81616 1 14 2 0 0 0 | |
| 81617 2 3 2 0 0 0 | |
| 81618 3 4 1 0 0 0 | |
| 81619 3 11 1 0 0 0 | |
| 81620 4 5 2 0 0 0 | |
| 81621 4 12 1 0 0 0 | |
| 81622 5 6 1 0 0 0 | |
| 81623 5 9 1 0 0 0 | |
| 81624 6 7 1 0 0 0 | |
| 81625 6 30 1 0 0 0 | |
| 81626 6 31 1 0 0 0 | |
| 81627 7 8 1 0 0 0 | |
| 81628 7 29 1 0 0 0 | |
| 81629 8 9 2 0 0 0 | |
| 81630 8 32 1 0 0 0 | |
| 81631 10 11 2 0 0 0 | |
| 81632 10 13 1 0 0 0 | |
| 81633 10 27 1 0 0 0 | |
| 81634 12 13 2 0 0 0 | |
| 81635 12 28 1 0 0 0 | |
| 81636 15 16 2 0 0 0 | |
| 81637 15 20 1 0 0 0 | |
| 81638 15 29 1 0 0 0 | |
| 81639 16 17 1 0 0 0 | |
| 81640 16 33 1 0 0 0 | |
| 81641 17 18 2 0 0 0 | |
| 81642 17 25 1 0 0 0 | |
| 81643 18 19 1 0 0 0 | |
| 81644 18 23 1 0 0 0 | |
| 81645 19 20 2 0 0 0 | |
| 81646 19 21 1 0 0 0 | |
| 81647 20 34 1 0 0 0 | |
| 81648 21 22 1 0 0 0 | |
| 81649 22 35 1 0 0 0 | |
| 81650 22 36 1 0 0 0 | |
| 81651 22 37 1 0 0 0 | |
| 81652 23 24 1 0 0 0 | |
| 81653 24 38 1 0 0 0 | |
| 81654 24 39 1 0 0 0 | |
| 81655 24 40 1 0 0 0 | |
| 81656 25 26 1 0 0 0 | |
| 81657 26 41 1 0 0 0 | |
| 81658 26 42 1 0 0 0 | |
| 81659 26 43 1 0 0 0 | |
| 81660 27 44 1 0 0 0 | |
| 81661 27 45 1 0 0 0 | |
| 81662 28 46 1 0 0 0 | |
| 81663 28 47 1 0 0 0 | |
| 81664 29 48 1 0 0 0 | |
| 81665 29 49 1 0 0 0 | |
| 81666 M END | |
| 81667 > <Name> | |
| 81668 48-4 | |
| 81669 | |
| 81670 > <Family> | |
| 81671 misc | |
| 81672 | |
| 81673 > <PC_uM> | |
| 81674 3.100000 | |
| 81675 | |
| 81676 > <TG_uM> | |
| 81677 0.620000 | |
| 81678 | |
| 81679 > <RL_uM> | |
| 81680 20.300000 | |
| 81681 | |
| 81682 > <set> | |
| 81683 2 | |
| 81684 | |
| 81685 $$$$ | |
| 81686 48-6 | |
| 81687 Cerius2 12180216033D 1 1.00000 | |
| 81688 Structure written by MMmdl. | |
| 81689 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 81690 1.4032 -2.1996 -2.9004 C 0 0 0 0 0 0 | |
| 81691 0.0559 -2.3286 -2.8273 N 0 0 0 0 0 0 | |
| 81692 -0.7265 -1.2405 -2.9285 C 0 0 0 0 0 0 | |
| 81693 -0.1997 0.0380 -3.1300 C 0 0 0 0 0 0 | |
| 81694 1.2017 0.1463 -3.1790 C 0 0 0 0 0 0 | |
| 81695 2.0967 1.3350 -3.3415 C 0 0 0 0 0 0 | |
| 81696 3.4634 0.8660 -2.9739 N 0 0 0 0 0 0 | |
| 81697 3.4386 -0.6109 -3.1468 C 0 0 0 0 0 0 | |
| 81698 1.9994 -0.9822 -3.0620 C 0 0 0 0 0 0 | |
| 81699 -2.8478 -0.4139 -2.9042 C 0 0 0 0 0 0 | |
| 81700 -2.0278 -1.4568 -2.8241 N 0 0 0 0 0 0 | |
| 81701 -1.1450 1.0629 -3.2430 C 0 0 0 0 0 0 | |
| 81702 -2.4570 0.8415 -3.1042 N 0 0 0 0 0 0 | |
| 81703 3.0353 0.7879 -0.4359 C 0 0 0 0 0 0 | |
| 81704 3.3812 -0.3995 0.2264 C 0 0 0 0 0 0 | |
| 81705 2.5903 -0.8771 1.2699 C 0 0 0 0 0 0 | |
| 81706 1.4796 -0.1492 1.7073 C 0 0 0 0 0 0 | |
| 81707 1.1094 1.0363 1.0569 C 0 0 0 0 0 0 | |
| 81708 1.9033 1.5048 0.0029 C 0 0 0 0 0 0 | |
| 81709 -0.0189 1.6576 1.5271 O 0 0 0 0 0 0 | |
| 81710 -0.5194 2.7552 0.7663 C 0 0 0 0 0 0 | |
| 81711 0.7053 -0.6385 2.7333 O 0 0 0 0 0 0 | |
| 81712 1.2124 -0.1712 3.9880 C 0 0 0 0 0 0 | |
| 81713 2.9600 -2.0397 1.8958 O 0 0 0 0 0 0 | |
| 81714 2.3279 -3.1548 1.2573 C 0 0 0 0 0 0 | |
| 81715 -4.1827 -0.6465 -2.7780 N 0 0 0 0 0 0 | |
| 81716 -0.8008 2.3848 -3.4587 N 0 0 0 0 0 0 | |
| 81717 3.8652 1.2834 -1.6099 C 0 0 0 0 0 0 | |
| 81718 1.9788 -3.1165 -2.8118 H 0 0 0 0 0 0 | |
| 81719 1.7844 2.2037 -2.7573 H 0 0 0 0 0 0 | |
| 81720 2.1079 1.6266 -4.3985 H 0 0 0 0 0 0 | |
| 81721 4.0631 -1.1456 -2.4258 H 0 0 0 0 0 0 | |
| 81722 3.8082 -0.8503 -4.1510 H 0 0 0 0 0 0 | |
| 81723 4.2633 -0.9617 -0.0741 H 0 0 0 0 0 0 | |
| 81724 1.6607 2.4381 -0.4988 H 0 0 0 0 0 0 | |
| 81725 -1.4642 3.0705 1.2195 H 0 0 0 0 0 0 | |
| 81726 -0.7272 2.4596 -0.2670 H 0 0 0 0 0 0 | |
| 81727 0.1696 3.6048 0.8076 H 0 0 0 0 0 0 | |
| 81728 0.5428 -0.5346 4.7731 H 0 0 0 0 0 0 | |
| 81729 1.2238 0.9234 4.0312 H 0 0 0 0 0 0 | |
| 81730 2.2131 -0.5712 4.1830 H 0 0 0 0 0 0 | |
| 81731 2.6303 -4.0598 1.7923 H 0 0 0 0 0 0 | |
| 81732 2.6553 -3.2493 0.2161 H 0 0 0 0 0 0 | |
| 81733 1.2364 -3.0775 1.3094 H 0 0 0 0 0 0 | |
| 81734 -4.8314 0.1242 -2.8408 H 0 0 0 0 0 0 | |
| 81735 -4.5188 -1.5868 -2.6314 H 0 0 0 0 0 0 | |
| 81736 -1.5950 3.0190 -3.4860 H 0 0 0 0 0 0 | |
| 81737 -0.1096 2.5832 -4.1738 H 0 0 0 0 0 0 | |
| 81738 3.8988 2.3810 -1.5765 H 0 0 0 0 0 0 | |
| 81739 4.9093 0.9801 -1.4530 H 0 0 0 0 0 0 | |
| 81740 1 2 2 0 0 0 | |
| 81741 1 9 1 0 0 0 | |
| 81742 1 29 1 0 0 0 | |
| 81743 2 3 1 0 0 0 | |
| 81744 3 4 2 0 0 0 | |
| 81745 3 11 1 0 0 0 | |
| 81746 4 5 1 0 0 0 | |
| 81747 4 12 1 0 0 0 | |
| 81748 5 6 1 0 0 0 | |
| 81749 5 9 2 0 0 0 | |
| 81750 6 7 1 0 0 0 | |
| 81751 6 30 1 0 0 0 | |
| 81752 6 31 1 0 0 0 | |
| 81753 7 8 1 0 0 0 | |
| 81754 7 28 1 0 0 0 | |
| 81755 8 9 1 0 0 0 | |
| 81756 8 32 1 0 0 0 | |
| 81757 8 33 1 0 0 0 | |
| 81758 10 11 2 0 0 0 | |
| 81759 10 13 1 0 0 0 | |
| 81760 10 26 1 0 0 0 | |
| 81761 12 13 2 0 0 0 | |
| 81762 12 27 1 0 0 0 | |
| 81763 14 15 2 0 0 0 | |
| 81764 14 19 1 0 0 0 | |
| 81765 14 28 1 0 0 0 | |
| 81766 15 16 1 0 0 0 | |
| 81767 15 34 1 0 0 0 | |
| 81768 16 17 2 0 0 0 | |
| 81769 16 24 1 0 0 0 | |
| 81770 17 18 1 0 0 0 | |
| 81771 17 22 1 0 0 0 | |
| 81772 18 19 2 0 0 0 | |
| 81773 18 20 1 0 0 0 | |
| 81774 19 35 1 0 0 0 | |
| 81775 20 21 1 0 0 0 | |
| 81776 21 36 1 0 0 0 | |
| 81777 21 37 1 0 0 0 | |
| 81778 21 38 1 0 0 0 | |
| 81779 22 23 1 0 0 0 | |
| 81780 23 39 1 0 0 0 | |
| 81781 23 40 1 0 0 0 | |
| 81782 23 41 1 0 0 0 | |
| 81783 24 25 1 0 0 0 | |
| 81784 25 42 1 0 0 0 | |
| 81785 25 43 1 0 0 0 | |
| 81786 25 44 1 0 0 0 | |
| 81787 26 45 1 0 0 0 | |
| 81788 26 46 1 0 0 0 | |
| 81789 27 47 1 0 0 0 | |
| 81790 27 48 1 0 0 0 | |
| 81791 28 49 1 0 0 0 | |
| 81792 28 50 1 0 0 0 | |
| 81793 M END | |
| 81794 > <Name> | |
| 81795 48-6 | |
| 81796 | |
| 81797 > <Family> | |
| 81798 misc | |
| 81799 | |
| 81800 > <PC_uM> | |
| 81801 12.600000 | |
| 81802 | |
| 81803 > <TG_uM> | |
| 81804 5.300000 | |
| 81805 | |
| 81806 > <RL_uM> | |
| 81807 11.700000 | |
| 81808 | |
| 81809 > <set> | |
| 81810 2 | |
| 81811 | |
| 81812 $$$$ | |
| 81813 49-4 | |
| 81814 Cerius2 12180216033D 1 1.00000 | |
| 81815 Structure written by MMmdl. | |
| 81816 51 54 0 0 0 0 0 0 0 0999 V2000 | |
| 81817 -5.0524 -1.2487 2.7564 N 0 0 0 0 0 0 | |
| 81818 -5.0487 -2.5547 2.4774 C 0 0 0 0 0 0 | |
| 81819 -4.0190 -3.2069 1.9454 N 0 0 0 0 0 0 | |
| 81820 -2.9294 -2.4700 1.6721 C 0 0 0 0 0 0 | |
| 81821 -2.8140 -1.1056 1.9259 C 0 0 0 0 0 0 | |
| 81822 -3.9374 -0.5376 2.5027 C 0 0 0 0 0 0 | |
| 81823 -1.8632 -3.1635 1.0768 N 0 0 0 0 0 0 | |
| 81824 -0.6826 -2.5849 0.6952 C 0 0 0 0 0 0 | |
| 81825 -0.5893 -1.1435 0.9533 C 0 0 0 0 0 0 | |
| 81826 -1.5711 -0.4485 1.5345 C 0 0 0 0 0 0 | |
| 81827 -4.0362 0.8051 2.8163 N 0 0 0 0 0 0 | |
| 81828 -6.1747 -3.2660 2.7546 N 0 0 0 0 0 0 | |
| 81829 0.2343 -3.2092 0.1684 O 0 0 0 0 0 0 | |
| 81830 0.5524 -0.2779 0.5839 C 0 0 0 0 0 0 | |
| 81831 0.2632 0.9986 1.2845 N 0 0 0 0 0 0 | |
| 81832 -1.1851 0.9841 1.6249 C 0 0 0 0 0 0 | |
| 81833 0.6273 2.1840 0.5029 C 0 0 0 0 0 0 | |
| 81834 2.1275 2.3249 0.3375 C 0 0 0 0 0 0 | |
| 81835 2.9462 2.5593 1.4607 C 0 0 0 0 0 0 | |
| 81836 4.3318 2.7001 1.3266 C 0 0 0 0 0 0 | |
| 81837 4.8987 2.6153 0.0458 C 0 0 0 0 0 0 | |
| 81838 4.0967 2.3399 -1.0677 C 0 0 0 0 0 0 | |
| 81839 2.7154 2.2201 -0.9301 C 0 0 0 0 0 0 | |
| 81840 4.6393 2.2529 -2.3240 O 0 0 0 0 0 0 | |
| 81841 5.0412 0.9038 -2.5874 C 0 0 0 0 0 0 | |
| 81842 6.2604 2.7338 -0.1100 O 0 0 0 0 0 0 | |
| 81843 6.5988 4.0972 -0.3877 C 0 0 0 0 0 0 | |
| 81844 5.2045 2.9247 2.3600 O 0 0 0 0 0 0 | |
| 81845 4.6548 2.9805 3.6747 C 0 0 0 0 0 0 | |
| 81846 -1.9937 -4.1544 0.9162 H 0 0 0 0 0 0 | |
| 81847 -3.2628 1.2355 3.3094 H 0 0 0 0 0 0 | |
| 81848 -4.9417 1.0721 3.1947 H 0 0 0 0 0 0 | |
| 81849 -6.2047 -4.2548 2.5551 H 0 0 0 0 0 0 | |
| 81850 -6.9741 -2.7997 3.1574 H 0 0 0 0 0 0 | |
| 81851 0.5859 -0.1650 -0.5062 H 0 0 0 0 0 0 | |
| 81852 1.5044 -0.6863 0.9373 H 0 0 0 0 0 0 | |
| 81853 -1.2946 1.3834 2.6364 H 0 0 0 0 0 0 | |
| 81854 -1.7856 1.5776 0.9251 H 0 0 0 0 0 0 | |
| 81855 0.2767 3.0882 1.0186 H 0 0 0 0 0 0 | |
| 81856 0.1312 2.1792 -0.4767 H 0 0 0 0 0 0 | |
| 81857 2.4630 2.6254 2.4332 H 0 0 0 0 0 0 | |
| 81858 2.1009 2.0395 -1.8102 H 0 0 0 0 0 0 | |
| 81859 5.4610 0.8725 -3.5972 H 0 0 0 0 0 0 | |
| 81860 4.1829 0.2236 -2.5542 H 0 0 0 0 0 0 | |
| 81861 5.8164 0.5757 -1.8866 H 0 0 0 0 0 0 | |
| 81862 7.6871 4.1574 -0.4810 H 0 0 0 0 0 0 | |
| 81863 6.2908 4.7579 0.4301 H 0 0 0 0 0 0 | |
| 81864 6.1581 4.4302 -1.3335 H 0 0 0 0 0 0 | |
| 81865 5.4807 3.1460 4.3732 H 0 0 0 0 0 0 | |
| 81866 4.1763 2.0327 3.9423 H 0 0 0 0 0 0 | |
| 81867 3.9601 3.8207 3.7747 H 0 0 0 0 0 0 | |
| 81868 1 2 2 0 0 0 | |
| 81869 1 6 1 0 0 0 | |
| 81870 2 3 1 0 0 0 | |
| 81871 2 12 1 0 0 0 | |
| 81872 3 4 2 0 0 0 | |
| 81873 4 5 1 0 0 0 | |
| 81874 4 7 1 0 0 0 | |
| 81875 5 6 2 0 0 0 | |
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| 81877 6 11 1 0 0 0 | |
| 81878 7 8 1 0 0 0 | |
| 81879 7 30 1 0 0 0 | |
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| 81881 8 13 2 0 0 0 | |
| 81882 9 10 2 0 0 0 | |
| 81883 9 14 1 0 0 0 | |
| 81884 10 16 1 0 0 0 | |
| 81885 11 31 1 0 0 0 | |
| 81886 11 32 1 0 0 0 | |
| 81887 12 33 1 0 0 0 | |
| 81888 12 34 1 0 0 0 | |
| 81889 14 15 1 0 0 0 | |
| 81890 14 35 1 0 0 0 | |
| 81891 14 36 1 0 0 0 | |
| 81892 15 16 1 0 0 0 | |
| 81893 15 17 1 0 0 0 | |
| 81894 16 37 1 0 0 0 | |
| 81895 16 38 1 0 0 0 | |
| 81896 17 18 1 0 0 0 | |
| 81897 17 39 1 0 0 0 | |
| 81898 17 40 1 0 0 0 | |
| 81899 18 19 2 0 0 0 | |
| 81900 18 23 1 0 0 0 | |
| 81901 19 20 1 0 0 0 | |
| 81902 19 41 1 0 0 0 | |
| 81903 20 21 2 0 0 0 | |
| 81904 20 28 1 0 0 0 | |
| 81905 21 22 1 0 0 0 | |
| 81906 21 26 1 0 0 0 | |
| 81907 22 23 2 0 0 0 | |
| 81908 22 24 1 0 0 0 | |
| 81909 23 42 1 0 0 0 | |
| 81910 24 25 1 0 0 0 | |
| 81911 25 43 1 0 0 0 | |
| 81912 25 44 1 0 0 0 | |
| 81913 25 45 1 0 0 0 | |
| 81914 26 27 1 0 0 0 | |
| 81915 27 46 1 0 0 0 | |
| 81916 27 47 1 0 0 0 | |
| 81917 27 48 1 0 0 0 | |
| 81918 28 29 1 0 0 0 | |
| 81919 29 49 1 0 0 0 | |
| 81920 29 50 1 0 0 0 | |
| 81921 29 51 1 0 0 0 | |
| 81922 M END | |
| 81923 > <Name> | |
| 81924 49-4 | |
| 81925 | |
| 81926 > <Family> | |
| 81927 misc | |
| 81928 | |
| 81929 > <PC_uM> | |
| 81930 94.500000 | |
| 81931 | |
| 81932 > <TG_uM> | |
| 81933 9.000000 | |
| 81934 | |
| 81935 > <RL_uM> | |
| 81936 42.900000 | |
| 81937 | |
| 81938 > <set> | |
| 81939 0 | |
| 81940 | |
| 81941 $$$$ | |
| 81942 49-5 | |
| 81943 Cerius2 12180216033D 1 1.00000 | |
| 81944 Structure written by MMmdl. | |
| 81945 49 52 0 0 0 0 0 0 0 0999 V2000 | |
| 81946 -4.4485 -1.8810 -2.0384 N 0 0 0 0 0 0 | |
| 81947 -4.3069 -3.2000 -2.3389 C 0 0 0 0 0 0 | |
| 81948 -3.2016 -3.7678 -2.6977 N 0 0 0 0 0 0 | |
| 81949 -2.0377 -3.0676 -2.8103 C 0 0 0 0 0 0 | |
| 81950 -2.1095 -1.6249 -2.4964 C 0 0 0 0 0 0 | |
| 81951 -3.4224 -1.0831 -2.0993 C 0 0 0 0 0 0 | |
| 81952 -1.0081 -3.7578 -3.1807 N 0 0 0 0 0 0 | |
| 81953 0.2142 -3.1428 -3.3241 C 0 0 0 0 0 0 | |
| 81954 0.2430 -1.6956 -3.0251 C 0 0 0 0 0 0 | |
| 81955 -0.9486 -0.9752 -2.6156 C 0 0 0 0 0 0 | |
| 81956 -3.6578 0.2197 -1.7825 N 0 0 0 0 0 0 | |
| 81957 -5.4191 -3.9527 -2.2487 N 0 0 0 0 0 0 | |
| 81958 1.2222 -3.7487 -3.6766 O 0 0 0 0 0 0 | |
| 81959 1.2790 -0.8540 -3.0743 C 0 0 0 0 0 0 | |
| 81960 0.8849 0.4174 -2.7165 N 0 0 0 0 0 0 | |
| 81961 -0.5543 0.4696 -2.4052 C 0 0 0 0 0 0 | |
| 81962 1.6913 1.6262 -2.6743 C 0 0 0 0 0 0 | |
| 81963 2.4017 1.8541 -1.3530 C 0 0 0 0 0 0 | |
| 81964 2.2965 0.9945 -0.2499 C 0 0 0 0 0 0 | |
| 81965 2.9814 1.2748 0.9353 C 0 0 0 0 0 0 | |
| 81966 3.7517 2.4360 1.0594 C 0 0 0 0 0 0 | |
| 81967 3.9075 3.2767 -0.0460 C 0 0 0 0 0 0 | |
| 81968 3.2150 2.9975 -1.2297 C 0 0 0 0 0 0 | |
| 81969 4.6519 4.4273 -0.0534 O 0 0 0 0 0 0 | |
| 81970 5.9956 4.2390 0.3996 C 0 0 0 0 0 0 | |
| 81971 4.3649 2.7115 2.2546 O 0 0 0 0 0 0 | |
| 81972 3.5046 3.5193 3.0661 C 0 0 0 0 0 0 | |
| 81973 2.8109 0.4254 1.9995 O 0 0 0 0 0 0 | |
| 81974 3.8634 -0.5454 2.0177 C 0 0 0 0 0 0 | |
| 81975 -2.9716 0.9611 -1.7846 H 0 0 0 0 0 0 | |
| 81976 -4.5969 0.5033 -1.5198 H 0 0 0 0 0 0 | |
| 81977 -5.3988 -4.9431 -2.4562 H 0 0 0 0 0 0 | |
| 81978 -6.3030 -3.5446 -1.9718 H 0 0 0 0 0 0 | |
| 81979 2.3057 -1.0710 -3.3450 H 0 0 0 0 0 0 | |
| 81980 -0.7123 0.7864 -1.3699 H 0 0 0 0 0 0 | |
| 81981 -1.0713 1.1329 -3.1056 H 0 0 0 0 0 0 | |
| 81982 1.0533 2.4949 -2.8796 H 0 0 0 0 0 0 | |
| 81983 2.4440 1.5820 -3.4716 H 0 0 0 0 0 0 | |
| 81984 1.6800 0.1001 -0.2983 H 0 0 0 0 0 0 | |
| 81985 3.3174 3.6788 -2.0748 H 0 0 0 0 0 0 | |
| 81986 6.6212 4.9820 -0.1046 H 0 0 0 0 0 0 | |
| 81987 6.3879 3.2462 0.1510 H 0 0 0 0 0 0 | |
| 81988 6.0613 4.4252 1.4753 H 0 0 0 0 0 0 | |
| 81989 4.0252 3.7175 4.0076 H 0 0 0 0 0 0 | |
| 81990 2.5706 2.9960 3.2977 H 0 0 0 0 0 0 | |
| 81991 3.2949 4.4808 2.5849 H 0 0 0 0 0 0 | |
| 81992 3.6857 -1.2135 2.8656 H 0 0 0 0 0 0 | |
| 81993 4.8403 -0.0704 2.1582 H 0 0 0 0 0 0 | |
| 81994 3.8593 -1.1482 1.1028 H 0 0 0 0 0 0 | |
| 81995 1 2 1 0 0 0 | |
| 81996 1 6 2 0 0 0 | |
| 81997 2 3 2 0 0 0 | |
| 81998 2 12 1 0 0 0 | |
| 81999 3 4 1 0 0 0 | |
| 82000 4 5 1 0 0 0 | |
| 82001 4 7 2 0 0 0 | |
| 82002 5 6 1 0 0 0 | |
| 82003 5 10 2 0 0 0 | |
| 82004 6 11 1 0 0 0 | |
| 82005 7 8 1 0 0 0 | |
| 82006 8 9 1 0 0 0 | |
| 82007 8 13 2 0 0 0 | |
| 82008 9 10 1 0 0 0 | |
| 82009 9 14 2 0 0 0 | |
| 82010 10 16 1 0 0 0 | |
| 82011 11 30 1 0 0 0 | |
| 82012 11 31 1 0 0 0 | |
| 82013 12 32 1 0 0 0 | |
| 82014 12 33 1 0 0 0 | |
| 82015 14 15 1 0 0 0 | |
| 82016 14 34 1 0 0 0 | |
| 82017 15 16 1 0 0 0 | |
| 82018 15 17 1 0 0 0 | |
| 82019 16 35 1 0 0 0 | |
| 82020 16 36 1 0 0 0 | |
| 82021 17 18 1 0 0 0 | |
| 82022 17 37 1 0 0 0 | |
| 82023 17 38 1 0 0 0 | |
| 82024 18 19 2 0 0 0 | |
| 82025 18 23 1 0 0 0 | |
| 82026 19 20 1 0 0 0 | |
| 82027 19 39 1 0 0 0 | |
| 82028 20 21 2 0 0 0 | |
| 82029 20 28 1 0 0 0 | |
| 82030 21 22 1 0 0 0 | |
| 82031 21 26 1 0 0 0 | |
| 82032 22 23 2 0 0 0 | |
| 82033 22 24 1 0 0 0 | |
| 82034 23 40 1 0 0 0 | |
| 82035 24 25 1 0 0 0 | |
| 82036 25 41 1 0 0 0 | |
| 82037 25 42 1 0 0 0 | |
| 82038 25 43 1 0 0 0 | |
| 82039 26 27 1 0 0 0 | |
| 82040 27 44 1 0 0 0 | |
| 82041 27 45 1 0 0 0 | |
| 82042 27 46 1 0 0 0 | |
| 82043 28 29 1 0 0 0 | |
| 82044 29 47 1 0 0 0 | |
| 82045 29 48 1 0 0 0 | |
| 82046 29 49 1 0 0 0 | |
| 82047 M END | |
| 82048 > <Name> | |
| 82049 49-5 | |
| 82050 | |
| 82051 > <Family> | |
| 82052 misc | |
| 82053 | |
| 82054 > <PC_uM> | |
| 82055 3.100000 | |
| 82056 | |
| 82057 > <TG_uM> | |
| 82058 0.620000 | |
| 82059 | |
| 82060 > <RL_uM> | |
| 82061 20.300000 | |
| 82062 | |
| 82063 > <set> | |
| 82064 0 | |
| 82065 | |
| 82066 $$$$ | |
| 82067 49-7 | |
| 82068 Cerius2 12180216033D 1 1.00000 | |
| 82069 Structure written by MMmdl. | |
| 82070 50 53 0 0 0 0 0 0 0 0999 V2000 | |
| 82071 -5.2909 -1.7728 2.1370 N 0 0 0 0 0 0 | |
| 82072 -5.2470 -3.0087 1.6492 C 0 0 0 0 0 0 | |
| 82073 -4.2175 -3.5211 0.9833 N 0 0 0 0 0 0 | |
| 82074 -3.1543 -2.7584 0.7882 C 0 0 0 0 0 0 | |
| 82075 -3.0812 -1.4444 1.2615 C 0 0 0 0 0 0 | |
| 82076 -4.2191 -0.9932 1.9432 C 0 0 0 0 0 0 | |
| 82077 -2.1524 -3.3280 0.0982 N 0 0 0 0 0 0 | |
| 82078 -1.0256 -2.6213 -0.1620 C 0 0 0 0 0 0 | |
| 82079 -0.8672 -1.3367 0.2736 C 0 0 0 0 0 0 | |
| 82080 -1.8915 -0.7394 0.9935 C 0 0 0 0 0 0 | |
| 82081 -4.3203 0.2864 2.4724 N 0 0 0 0 0 0 | |
| 82082 -6.3342 -3.8041 1.8434 N 0 0 0 0 0 0 | |
| 82083 0.2580 -0.3828 0.0687 C 0 0 0 0 0 0 | |
| 82084 -0.0218 0.7044 1.0349 N 0 0 0 0 0 0 | |
| 82085 -1.4793 0.6637 1.3169 C 0 0 0 0 0 0 | |
| 82086 0.4051 2.0241 0.5617 C 0 0 0 0 0 0 | |
| 82087 1.9123 2.1449 0.4742 C 0 0 0 0 0 0 | |
| 82088 2.6979 2.0793 1.6344 C 0 0 0 0 0 0 | |
| 82089 4.0857 2.1919 1.5491 C 0 0 0 0 0 0 | |
| 82090 4.7086 2.4134 0.3150 C 0 0 0 0 0 0 | |
| 82091 3.9384 2.4304 -0.8534 C 0 0 0 0 0 0 | |
| 82092 2.5458 2.3223 -0.7667 C 0 0 0 0 0 0 | |
| 82093 4.4369 2.6172 -2.1164 O 0 0 0 0 0 0 | |
| 82094 5.5191 1.7406 -2.4419 C 0 0 0 0 0 0 | |
| 82095 6.0694 2.5801 0.2711 O 0 0 0 0 0 0 | |
| 82096 6.3917 3.9705 0.3909 C 0 0 0 0 0 0 | |
| 82097 4.8126 2.1619 2.7120 O 0 0 0 0 0 0 | |
| 82098 5.2769 0.8297 2.9580 C 0 0 0 0 0 0 | |
| 82099 -0.2597 -3.1337 -0.7373 H 0 0 0 0 0 0 | |
| 82100 -3.6817 0.4804 3.2407 H 0 0 0 0 0 0 | |
| 82101 -4.2848 1.0372 1.7865 H 0 0 0 0 0 0 | |
| 82102 -6.3385 -4.7472 1.4836 H 0 0 0 0 0 0 | |
| 82103 -7.1338 -3.4438 2.3433 H 0 0 0 0 0 0 | |
| 82104 0.2403 -0.0341 -0.9707 H 0 0 0 0 0 0 | |
| 82105 1.2222 -0.8495 0.2922 H 0 0 0 0 0 0 | |
| 82106 -1.6403 0.9045 2.3710 H 0 0 0 0 0 0 | |
| 82107 -2.0420 1.3553 0.6784 H 0 0 0 0 0 0 | |
| 82108 0.0626 2.7960 1.2639 H 0 0 0 0 0 0 | |
| 82109 -0.0559 2.2653 -0.4053 H 0 0 0 0 0 0 | |
| 82110 2.2249 1.9392 2.6051 H 0 0 0 0 0 0 | |
| 82111 1.9516 2.3695 -1.6787 H 0 0 0 0 0 0 | |
| 82112 5.4960 1.5750 -3.5235 H 0 0 0 0 0 0 | |
| 82113 5.4314 0.7643 -1.9515 H 0 0 0 0 0 0 | |
| 82114 6.4747 2.2140 -2.1996 H 0 0 0 0 0 0 | |
| 82115 7.4806 4.0648 0.3434 H 0 0 0 0 0 0 | |
| 82116 6.0571 4.3741 1.3527 H 0 0 0 0 0 0 | |
| 82117 5.9641 4.5484 -0.4357 H 0 0 0 0 0 0 | |
| 82118 5.8318 0.8389 3.9008 H 0 0 0 0 0 0 | |
| 82119 5.9558 0.4930 2.1671 H 0 0 0 0 0 0 | |
| 82120 4.4378 0.1331 3.0637 H 0 0 0 0 0 0 | |
| 82121 1 2 2 0 0 0 | |
| 82122 1 6 1 0 0 0 | |
| 82123 2 3 1 0 0 0 | |
| 82124 2 12 1 0 0 0 | |
| 82125 3 4 2 0 0 0 | |
| 82126 4 5 1 0 0 0 | |
| 82127 4 7 1 0 0 0 | |
| 82128 5 6 2 0 0 0 | |
| 82129 5 10 1 0 0 0 | |
| 82130 6 11 1 0 0 0 | |
| 82131 7 8 2 0 0 0 | |
| 82132 8 9 1 0 0 0 | |
| 82133 8 29 1 0 0 0 | |
| 82134 9 10 2 0 0 0 | |
| 82135 9 13 1 0 0 0 | |
| 82136 10 15 1 0 0 0 | |
| 82137 11 30 1 0 0 0 | |
| 82138 11 31 1 0 0 0 | |
| 82139 12 32 1 0 0 0 | |
| 82140 12 33 1 0 0 0 | |
| 82141 13 14 1 0 0 0 | |
| 82142 13 34 1 0 0 0 | |
| 82143 13 35 1 0 0 0 | |
| 82144 14 15 1 0 0 0 | |
| 82145 14 16 1 0 0 0 | |
| 82146 15 36 1 0 0 0 | |
| 82147 15 37 1 0 0 0 | |
| 82148 16 17 1 0 0 0 | |
| 82149 16 38 1 0 0 0 | |
| 82150 16 39 1 0 0 0 | |
| 82151 17 18 2 0 0 0 | |
| 82152 17 22 1 0 0 0 | |
| 82153 18 19 1 0 0 0 | |
| 82154 18 40 1 0 0 0 | |
| 82155 19 20 2 0 0 0 | |
| 82156 19 27 1 0 0 0 | |
| 82157 20 21 1 0 0 0 | |
| 82158 20 25 1 0 0 0 | |
| 82159 21 22 2 0 0 0 | |
| 82160 21 23 1 0 0 0 | |
| 82161 22 41 1 0 0 0 | |
| 82162 23 24 1 0 0 0 | |
| 82163 24 42 1 0 0 0 | |
| 82164 24 43 1 0 0 0 | |
| 82165 24 44 1 0 0 0 | |
| 82166 25 26 1 0 0 0 | |
| 82167 26 45 1 0 0 0 | |
| 82168 26 46 1 0 0 0 | |
| 82169 26 47 1 0 0 0 | |
| 82170 27 28 1 0 0 0 | |
| 82171 28 48 1 0 0 0 | |
| 82172 28 49 1 0 0 0 | |
| 82173 28 50 1 0 0 0 | |
| 82174 M END | |
| 82175 > <Name> | |
| 82176 49-7 | |
| 82177 | |
| 82178 > <Family> | |
| 82179 misc | |
| 82180 | |
| 82181 > <PC_uM> | |
| 82182 12.600000 | |
| 82183 | |
| 82184 > <TG_uM> | |
| 82185 5.300000 | |
| 82186 | |
| 82187 > <RL_uM> | |
| 82188 11.700000 | |
| 82189 | |
| 82190 > <set> | |
| 82191 0 | |
| 82192 | |
| 82193 $$$$ | |
| 82194 50-13 | |
| 82195 Cerius2 12180216033D 1 1.00000 | |
| 82196 Structure written by MMmdl. | |
| 82197 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 82198 -1.8392 0.7767 -1.2128 N 0 0 0 0 0 0 | |
| 82199 -1.7127 -0.5017 -1.5810 C 0 0 0 0 0 0 | |
| 82200 -0.5995 -1.2227 -1.4400 N 0 0 0 0 0 0 | |
| 82201 0.4629 -0.5972 -0.8924 C 0 0 0 0 0 0 | |
| 82202 0.4252 0.7243 -0.4656 C 0 0 0 0 0 0 | |
| 82203 -0.7793 1.3756 -0.6457 C 0 0 0 0 0 0 | |
| 82204 1.7367 -1.4025 -0.7091 C 0 0 0 0 0 0 | |
| 82205 2.9532 -0.4996 -0.9241 C 0 0 0 0 0 0 | |
| 82206 2.8368 0.4043 0.3044 C 0 0 0 0 0 0 | |
| 82207 1.6555 1.3818 0.1102 C 0 0 0 0 0 0 | |
| 82208 -0.9405 2.7077 -0.3265 N 0 0 0 0 0 0 | |
| 82209 -2.7924 -1.1121 -2.1409 N 0 0 0 0 0 0 | |
| 82210 2.5611 -0.6005 1.4384 C 0 0 0 0 0 0 | |
| 82211 1.8817 -1.8034 0.7657 C 0 0 0 0 0 0 | |
| 82212 1.7411 -2.2699 -1.3766 H 0 0 0 0 0 0 | |
| 82213 2.9235 0.0563 -1.8675 H 0 0 0 0 0 0 | |
| 82214 3.8822 -1.0816 -0.8932 H 0 0 0 0 0 0 | |
| 82215 3.7543 0.9697 0.4972 H 0 0 0 0 0 0 | |
| 82216 1.4140 1.8537 1.0698 H 0 0 0 0 0 0 | |
| 82217 1.9710 2.1719 -0.5831 H 0 0 0 0 0 0 | |
| 82218 -0.4795 3.0735 0.4999 H 0 0 0 0 0 0 | |
| 82219 -1.8652 3.0897 -0.5019 H 0 0 0 0 0 0 | |
| 82220 -2.7258 -2.0766 -2.4299 H 0 0 0 0 0 0 | |
| 82221 -3.6506 -0.5959 -2.2639 H 0 0 0 0 0 0 | |
| 82222 1.9423 -0.1762 2.2358 H 0 0 0 0 0 0 | |
| 82223 3.5045 -0.9249 1.8934 H 0 0 0 0 0 0 | |
| 82224 2.5352 -2.6798 0.8535 H 0 0 0 0 0 0 | |
| 82225 0.9282 -2.0523 1.2439 H 0 0 0 0 0 0 | |
| 82226 1 2 2 0 0 0 | |
| 82227 1 6 1 0 0 0 | |
| 82228 2 3 1 0 0 0 | |
| 82229 2 12 1 0 0 0 | |
| 82230 3 4 2 0 0 0 | |
| 82231 4 5 1 0 0 0 | |
| 82232 4 7 1 0 0 0 | |
| 82233 5 6 2 0 0 0 | |
| 82234 5 10 1 0 0 0 | |
| 82235 6 11 1 0 0 0 | |
| 82236 7 8 1 0 0 0 | |
| 82237 7 14 1 0 0 0 | |
| 82238 7 15 1 0 0 0 | |
| 82239 8 9 1 0 0 0 | |
| 82240 8 16 1 0 0 0 | |
| 82241 8 17 1 0 0 0 | |
| 82242 9 10 1 0 0 0 | |
| 82243 9 13 1 0 0 0 | |
| 82244 9 18 1 0 0 0 | |
| 82245 10 19 1 0 0 0 | |
| 82246 10 20 1 0 0 0 | |
| 82247 11 21 1 0 0 0 | |
| 82248 11 22 1 0 0 0 | |
| 82249 12 23 1 0 0 0 | |
| 82250 12 24 1 0 0 0 | |
| 82251 13 14 1 0 0 0 | |
| 82252 13 25 1 0 0 0 | |
| 82253 13 26 1 0 0 0 | |
| 82254 14 27 1 0 0 0 | |
| 82255 14 28 1 0 0 0 | |
| 82256 M END | |
| 82257 > <Name> | |
| 82258 50-13 | |
| 82259 | |
| 82260 > <Family> | |
| 82261 misc | |
| 82262 | |
| 82263 > <PC_uM> | |
| 82264 6.100000 | |
| 82265 | |
| 82266 > <TG_uM> | |
| 82267 5.100000 | |
| 82268 | |
| 82269 > <RL_uM> | |
| 82270 59.000000 | |
| 82271 | |
| 82272 > <set> | |
| 82273 1 | |
| 82274 | |
| 82275 $$$$ | |
| 82276 50-14 | |
| 82277 Cerius2 12180216033D 1 1.00000 | |
| 82278 Structure written by MMmdl. | |
| 82279 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 82280 -1.9910 0.1443 -0.9211 N 0 0 0 0 0 0 | |
| 82281 -1.7938 -1.1648 -1.1940 C 0 0 0 0 0 0 | |
| 82282 -0.7108 -1.8735 -0.8480 N 0 0 0 0 0 0 | |
| 82283 0.2093 -1.1623 -0.1976 C 0 0 0 0 0 0 | |
| 82284 0.0992 0.1769 0.1276 C 0 0 0 0 0 0 | |
| 82285 -1.0449 0.8111 -0.2348 C 0 0 0 0 0 0 | |
| 82286 1.5428 -1.6386 0.3581 C 0 0 0 0 0 0 | |
| 82287 1.4251 -1.6433 1.8962 C 0 0 0 0 0 0 | |
| 82288 1.2959 -0.1333 2.2511 C 0 0 0 0 0 0 | |
| 82289 1.3440 0.5628 0.8745 C 0 0 0 0 0 0 | |
| 82290 -1.2489 2.1485 0.0071 N 0 0 0 0 0 0 | |
| 82291 -2.7752 -1.8171 -1.8760 N 0 0 0 0 0 0 | |
| 82292 2.3459 -0.3443 0.1307 C 0 0 0 0 0 0 | |
| 82293 1.9374 -2.5440 -0.1033 H 0 0 0 0 0 0 | |
| 82294 2.3292 -2.0572 2.3566 H 0 0 0 0 0 0 | |
| 82295 0.5606 -2.2139 2.2523 H 0 0 0 0 0 0 | |
| 82296 2.1428 0.1754 2.8742 H 0 0 0 0 0 0 | |
| 82297 0.3695 0.0724 2.7984 H 0 0 0 0 0 0 | |
| 82298 1.5833 1.6266 0.8779 H 0 0 0 0 0 0 | |
| 82299 -0.8762 2.5531 0.8602 H 0 0 0 0 0 0 | |
| 82300 -2.1392 2.5292 -0.2987 H 0 0 0 0 0 0 | |
| 82301 -2.6625 -2.7951 -2.0978 H 0 0 0 0 0 0 | |
| 82302 -3.6067 -1.3181 -2.1551 H 0 0 0 0 0 0 | |
| 82303 2.4549 -0.0855 -0.9307 H 0 0 0 0 0 0 | |
| 82304 3.3365 -0.3651 0.5987 H 0 0 0 0 0 0 | |
| 82305 1 2 2 0 0 0 | |
| 82306 1 6 1 0 0 0 | |
| 82307 2 3 1 0 0 0 | |
| 82308 2 12 1 0 0 0 | |
| 82309 3 4 2 0 0 0 | |
| 82310 4 5 1 0 0 0 | |
| 82311 4 7 1 0 0 0 | |
| 82312 5 6 2 0 0 0 | |
| 82313 5 10 1 0 0 0 | |
| 82314 6 11 1 0 0 0 | |
| 82315 7 8 1 0 0 0 | |
| 82316 7 13 1 0 0 0 | |
| 82317 7 14 1 0 0 0 | |
| 82318 8 9 1 0 0 0 | |
| 82319 8 15 1 0 0 0 | |
| 82320 8 16 1 0 0 0 | |
| 82321 9 10 1 0 0 0 | |
| 82322 9 17 1 0 0 0 | |
| 82323 9 18 1 0 0 0 | |
| 82324 10 13 1 0 0 0 | |
| 82325 10 19 1 0 0 0 | |
| 82326 11 20 1 0 0 0 | |
| 82327 11 21 1 0 0 0 | |
| 82328 12 22 1 0 0 0 | |
| 82329 12 23 1 0 0 0 | |
| 82330 13 24 1 0 0 0 | |
| 82331 13 25 1 0 0 0 | |
| 82332 M END | |
| 82333 > <Name> | |
| 82334 50-14 | |
| 82335 | |
| 82336 > <Family> | |
| 82337 misc | |
| 82338 | |
| 82339 > <PC_uM> | |
| 82340 117.000000 | |
| 82341 | |
| 82342 > <TG_uM> | |
| 82343 5.600000 | |
| 82344 | |
| 82345 > <RL_uM> | |
| 82346 43.000000 | |
| 82347 | |
| 82348 > <set> | |
| 82349 0 | |
| 82350 | |
| 82351 $$$$ | |
| 82352 50-15 | |
| 82353 Cerius2 12180216033D 1 1.00000 | |
| 82354 Structure written by MMmdl. | |
| 82355 31 33 0 0 0 0 0 0 0 0999 V2000 | |
| 82356 -2.1928 0.6023 -1.2755 N 0 0 0 0 0 0 | |
| 82357 -2.1383 -0.7209 -1.4842 C 0 0 0 0 0 0 | |
| 82358 -1.0380 -1.4676 -1.3640 N 0 0 0 0 0 0 | |
| 82359 0.0779 -0.8137 -0.9989 C 0 0 0 0 0 0 | |
| 82360 0.1207 0.5566 -0.7632 C 0 0 0 0 0 0 | |
| 82361 -1.0601 1.2374 -0.9322 C 0 0 0 0 0 0 | |
| 82362 1.4229 -1.6205 -0.8310 C 0 0 0 0 0 0 | |
| 82363 2.1994 -1.2868 0.5307 C 0 0 0 0 0 0 | |
| 82364 2.5554 0.0644 -0.2438 C 0 0 0 0 0 0 | |
| 82365 1.4447 1.1559 -0.3287 C 0 0 0 0 0 0 | |
| 82366 -1.1628 2.5883 -0.6815 N 0 0 0 0 0 0 | |
| 82367 -3.2892 -1.3519 -1.8445 N 0 0 0 0 0 0 | |
| 82368 2.5950 -0.8268 -1.5342 C 0 0 0 0 0 0 | |
| 82369 3.3890 -2.2078 0.8589 C 0 0 0 0 0 0 | |
| 82370 1.3568 -1.1479 1.8045 C 0 0 0 0 0 0 | |
| 82371 1.3578 -2.6812 -1.0924 H 0 0 0 0 0 0 | |
| 82372 3.5186 0.5089 0.0306 H 0 0 0 0 0 0 | |
| 82373 1.3301 1.6322 0.6514 H 0 0 0 0 0 0 | |
| 82374 1.7505 1.9200 -1.0527 H 0 0 0 0 0 0 | |
| 82375 -0.3809 3.1908 -0.9162 H 0 0 0 0 0 0 | |
| 82376 -2.0796 2.9968 -0.8361 H 0 0 0 0 0 0 | |
| 82377 -3.2821 -2.3476 -2.0085 H 0 0 0 0 0 0 | |
| 82378 -4.1407 -0.8198 -1.9449 H 0 0 0 0 0 0 | |
| 82379 2.3466 -0.3245 -2.4756 H 0 0 0 0 0 0 | |
| 82380 3.5178 -1.3877 -1.7086 H 0 0 0 0 0 0 | |
| 82381 3.9939 -1.7788 1.6656 H 0 0 0 0 0 0 | |
| 82382 4.0593 -2.3805 0.0139 H 0 0 0 0 0 0 | |
| 82383 3.0323 -3.1896 1.1899 H 0 0 0 0 0 0 | |
| 82384 1.9575 -0.7259 2.6181 H 0 0 0 0 0 0 | |
| 82385 0.9888 -2.1272 2.1304 H 0 0 0 0 0 0 | |
| 82386 0.4840 -0.5023 1.6878 H 0 0 0 0 0 0 | |
| 82387 1 2 2 0 0 0 | |
| 82388 1 6 1 0 0 0 | |
| 82389 2 3 1 0 0 0 | |
| 82390 2 12 1 0 0 0 | |
| 82391 3 4 2 0 0 0 | |
| 82392 4 5 1 0 0 0 | |
| 82393 4 7 1 0 0 0 | |
| 82394 5 6 2 0 0 0 | |
| 82395 5 10 1 0 0 0 | |
| 82396 6 11 1 0 0 0 | |
| 82397 7 8 1 0 0 0 | |
| 82398 7 13 1 0 0 0 | |
| 82399 7 16 1 0 0 0 | |
| 82400 8 9 1 0 0 0 | |
| 82401 8 14 1 0 0 0 | |
| 82402 8 15 1 0 0 0 | |
| 82403 9 10 1 0 0 0 | |
| 82404 9 13 1 0 0 0 | |
| 82405 9 17 1 0 0 0 | |
| 82406 10 18 1 0 0 0 | |
| 82407 10 19 1 0 0 0 | |
| 82408 11 20 1 0 0 0 | |
| 82409 11 21 1 0 0 0 | |
| 82410 12 22 1 0 0 0 | |
| 82411 12 23 1 0 0 0 | |
| 82412 13 24 1 0 0 0 | |
| 82413 13 25 1 0 0 0 | |
| 82414 14 26 1 0 0 0 | |
| 82415 14 27 1 0 0 0 | |
| 82416 14 28 1 0 0 0 | |
| 82417 15 29 1 0 0 0 | |
| 82418 15 30 1 0 0 0 | |
| 82419 15 31 1 0 0 0 | |
| 82420 M END | |
| 82421 > <Name> | |
| 82422 50-15 | |
| 82423 | |
| 82424 > <Family> | |
| 82425 misc | |
| 82426 | |
| 82427 > <PC_uM> | |
| 82428 77.000000 | |
| 82429 | |
| 82430 > <TG_uM> | |
| 82431 39.000000 | |
| 82432 | |
| 82433 > <RL_uM> | |
| 82434 112.000000 | |
| 82435 | |
| 82436 > <set> | |
| 82437 1 | |
| 82438 | |
| 82439 $$$$ | |
| 82440 50-16 | |
| 82441 Cerius2 12180216033D 1 1.00000 | |
| 82442 Structure written by MMmdl. | |
| 82443 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 82444 -2.3746 0.3045 -0.5722 N 0 0 0 0 0 0 | |
| 82445 -2.1164 -0.9760 -1.0186 C 0 0 0 0 0 0 | |
| 82446 -0.9717 -1.6988 -0.9195 N 0 0 0 0 0 0 | |
| 82447 0.0043 -1.0374 -0.3116 C 0 0 0 0 0 0 | |
| 82448 -0.2021 0.4556 0.2442 C 0 0 0 0 0 0 | |
| 82449 -1.4288 1.0338 0.0588 C 0 0 0 0 0 0 | |
| 82450 1.5357 -1.7645 0.1170 C 0 0 0 0 0 0 | |
| 82451 1.1332 -1.0001 1.2239 C 0 0 0 0 0 0 | |
| 82452 1.5902 0.4243 -0.0572 C 0 0 0 0 0 0 | |
| 82453 1.1126 1.2835 0.8924 N 0 0 0 0 0 0 | |
| 82454 -1.7082 2.3325 0.4627 N 0 0 0 0 0 0 | |
| 82455 -3.1553 -1.6019 -1.6414 N 0 0 0 0 0 0 | |
| 82456 2.5551 0.6469 1.6399 C 0 0 0 0 0 0 | |
| 82457 3.0269 -0.9944 0.7838 C 0 0 0 0 0 0 | |
| 82458 1.4515 -2.8327 0.3280 H 0 0 0 0 0 0 | |
| 82459 1.6537 -1.1889 2.1885 H 0 0 0 0 0 0 | |
| 82460 0.1148 -1.0603 1.6913 H 0 0 0 0 0 0 | |
| 82461 1.2394 0.4407 -1.1342 H 0 0 0 0 0 0 | |
| 82462 2.6313 0.6732 -0.3688 H 0 0 0 0 0 0 | |
| 82463 -1.1013 3.0123 0.0019 H 0 0 0 0 0 0 | |
| 82464 -1.5677 2.4568 1.4665 H 0 0 0 0 0 0 | |
| 82465 -3.0332 -2.5413 -1.9895 H 0 0 0 0 0 0 | |
| 82466 -4.0368 -1.1221 -1.7473 H 0 0 0 0 0 0 | |
| 82467 2.3588 0.5265 2.7134 H 0 0 0 0 0 0 | |
| 82468 3.3696 1.3677 1.4817 H 0 0 0 0 0 0 | |
| 82469 3.7557 -0.8233 -0.0218 H 0 0 0 0 0 0 | |
| 82470 3.5105 -1.6354 1.5380 H 0 0 0 0 0 0 | |
| 82471 1 2 2 0 0 0 | |
| 82472 1 6 1 0 0 0 | |
| 82473 2 3 1 0 0 0 | |
| 82474 2 12 1 0 0 0 | |
| 82475 3 4 2 0 0 0 | |
| 82476 4 5 1 0 0 0 | |
| 82477 4 7 1 0 0 0 | |
| 82478 5 6 2 0 0 0 | |
| 82479 5 10 1 0 0 0 | |
| 82480 6 11 1 0 0 0 | |
| 82481 7 8 1 0 0 0 | |
| 82482 7 14 1 0 0 0 | |
| 82483 7 15 1 0 0 0 | |
| 82484 8 9 1 0 0 0 | |
| 82485 8 16 1 0 0 0 | |
| 82486 8 17 1 0 0 0 | |
| 82487 9 10 1 0 0 0 | |
| 82488 9 18 1 0 0 0 | |
| 82489 9 19 1 0 0 0 | |
| 82490 10 13 1 0 0 0 | |
| 82491 11 20 1 0 0 0 | |
| 82492 11 21 1 0 0 0 | |
| 82493 12 22 1 0 0 0 | |
| 82494 12 23 1 0 0 0 | |
| 82495 13 14 1 0 0 0 | |
| 82496 13 24 1 0 0 0 | |
| 82497 13 25 1 0 0 0 | |
| 82498 14 26 1 0 0 0 | |
| 82499 14 27 1 0 0 0 | |
| 82500 M END | |
| 82501 > <Name> | |
| 82502 50-16 | |
| 82503 | |
| 82504 > <Family> | |
| 82505 misc | |
| 82506 | |
| 82507 > <PC_uM> | |
| 82508 >46 | |
| 82509 | |
| 82510 > <TG_uM> | |
| 82511 46.000000 | |
| 82512 | |
| 82513 > <RL_uM> | |
| 82514 >46 | |
| 82515 | |
| 82516 > <set> | |
| 82517 2 | |
| 82518 | |
| 82519 $$$$ | |
| 82520 50-17 | |
| 82521 Cerius2 12180216033D 1 1.00000 | |
| 82522 Structure written by MMmdl. | |
| 82523 30 32 0 0 0 0 0 0 0 0999 V2000 | |
| 82524 -2.6056 0.2069 -0.5404 N 0 0 0 0 0 0 | |
| 82525 -2.4918 -1.1047 -0.3279 C 0 0 0 0 0 0 | |
| 82526 -1.3813 -1.7023 0.1034 N 0 0 0 0 0 0 | |
| 82527 -0.3072 -0.9183 0.3389 C 0 0 0 0 0 0 | |
| 82528 -0.3286 0.4565 0.1455 C 0 0 0 0 0 0 | |
| 82529 -1.5254 0.9737 -0.3235 C 0 0 0 0 0 0 | |
| 82530 0.9100 -1.6217 0.8915 C 0 0 0 0 0 0 | |
| 82531 2.1792 -0.7554 0.9936 C 0 0 0 0 0 0 | |
| 82532 1.7999 0.6508 1.4588 C 0 0 0 0 0 0 | |
| 82533 0.9056 1.2986 0.3929 C 0 0 0 0 0 0 | |
| 82534 -1.7113 2.3246 -0.5256 N 0 0 0 0 0 0 | |
| 82535 -3.5802 -1.8864 -0.5621 N 0 0 0 0 0 0 | |
| 82536 1.7004 1.4822 -0.9069 C 0 0 0 0 0 0 | |
| 82537 2.3016 0.1718 -1.3739 C 0 0 0 0 0 0 | |
| 82538 2.3528 -0.1209 -2.5732 O 0 0 0 0 0 0 | |
| 82539 2.9646 -0.6971 -0.3245 C 0 0 0 0 0 0 | |
| 82540 1.1099 -2.5234 0.3005 H 0 0 0 0 0 0 | |
| 82541 0.6444 -1.9581 1.9027 H 0 0 0 0 0 0 | |
| 82542 2.8367 -1.2178 1.7411 H 0 0 0 0 0 0 | |
| 82543 2.7007 1.2559 1.6197 H 0 0 0 0 0 0 | |
| 82544 1.2739 0.5996 2.4209 H 0 0 0 0 0 0 | |
| 82545 0.6050 2.2830 0.7722 H 0 0 0 0 0 0 | |
| 82546 -0.9512 2.8854 -0.8929 H 0 0 0 0 0 0 | |
| 82547 -2.6325 2.5903 -0.8615 H 0 0 0 0 0 0 | |
| 82548 -3.5228 -2.8819 -0.4069 H 0 0 0 0 0 0 | |
| 82549 -4.4379 -1.4653 -0.8867 H 0 0 0 0 0 0 | |
| 82550 2.5255 2.1871 -0.7534 H 0 0 0 0 0 0 | |
| 82551 1.0646 1.8779 -1.7067 H 0 0 0 0 0 0 | |
| 82552 3.1018 -1.7045 -0.7326 H 0 0 0 0 0 0 | |
| 82553 3.9595 -0.2732 -0.1430 H 0 0 0 0 0 0 | |
| 82554 1 2 2 0 0 0 | |
| 82555 1 6 1 0 0 0 | |
| 82556 2 3 1 0 0 0 | |
| 82557 2 12 1 0 0 0 | |
| 82558 3 4 2 0 0 0 | |
| 82559 4 5 1 0 0 0 | |
| 82560 4 7 1 0 0 0 | |
| 82561 5 6 2 0 0 0 | |
| 82562 5 10 1 0 0 0 | |
| 82563 6 11 1 0 0 0 | |
| 82564 7 8 1 0 0 0 | |
| 82565 7 17 1 0 0 0 | |
| 82566 7 18 1 0 0 0 | |
| 82567 8 9 1 0 0 0 | |
| 82568 8 16 1 0 0 0 | |
| 82569 8 19 1 0 0 0 | |
| 82570 9 10 1 0 0 0 | |
| 82571 9 20 1 0 0 0 | |
| 82572 9 21 1 0 0 0 | |
| 82573 10 13 1 0 0 0 | |
| 82574 10 22 1 0 0 0 | |
| 82575 11 23 1 0 0 0 | |
| 82576 11 24 1 0 0 0 | |
| 82577 12 25 1 0 0 0 | |
| 82578 12 26 1 0 0 0 | |
| 82579 13 14 1 0 0 0 | |
| 82580 13 27 1 0 0 0 | |
| 82581 13 28 1 0 0 0 | |
| 82582 14 15 2 0 0 0 | |
| 82583 14 16 1 0 0 0 | |
| 82584 16 29 1 0 0 0 | |
| 82585 16 30 1 0 0 0 | |
| 82586 M END | |
| 82587 > <Name> | |
| 82588 50-17 | |
| 82589 | |
| 82590 > <Family> | |
| 82591 misc | |
| 82592 | |
| 82593 > <PC_uM> | |
| 82594 260.000000 | |
| 82595 | |
| 82596 > <TG_uM> | |
| 82597 34.000000 | |
| 82598 | |
| 82599 > <RL_uM> | |
| 82600 237.000000 | |
| 82601 | |
| 82602 > <set> | |
| 82603 1 | |
| 82604 | |
| 82605 $$$$ | |
| 82606 50-18 | |
| 82607 Cerius2 12180216033D 1 1.00000 | |
| 82608 Structure written by MMmdl. | |
| 82609 35 36 0 0 0 0 0 0 0 0999 V2000 | |
| 82610 -2.3310 3.0726 -0.3098 N 0 0 0 0 0 0 | |
| 82611 -2.4396 1.7983 0.1153 C 0 0 0 0 0 0 | |
| 82612 -1.4190 1.0267 0.4980 N 0 0 0 0 0 0 | |
| 82613 -0.2270 1.6203 0.4205 C 0 0 0 0 0 0 | |
| 82614 -0.0118 2.9147 0.0093 C 0 0 0 0 0 0 | |
| 82615 -1.1103 3.6354 -0.3437 C 0 0 0 0 0 0 | |
| 82616 -1.0204 4.9238 -0.8183 N 0 0 0 0 0 0 | |
| 82617 -3.6877 1.2555 0.1576 N 0 0 0 0 0 0 | |
| 82618 1.0514 0.9939 0.7638 C 0 0 0 0 0 0 | |
| 82619 2.0093 1.9253 0.5632 C 0 0 0 0 0 0 | |
| 82620 1.4381 3.2378 0.0517 C 0 0 0 0 0 0 | |
| 82621 3.4789 1.8016 0.7689 C 0 0 0 0 0 0 | |
| 82622 1.1537 -0.4057 1.2702 C 0 0 0 0 0 0 | |
| 82623 1.3023 -1.3994 0.1500 C 0 0 0 0 0 0 | |
| 82624 0.4050 -2.3582 -0.1314 C 0 0 0 0 0 0 | |
| 82625 0.5580 -3.3478 -1.2502 C 0 0 0 0 0 0 | |
| 82626 0.6122 -4.7740 -0.7256 C 0 0 0 0 0 0 | |
| 82627 -0.3145 5.5419 -0.4311 H 0 0 0 0 0 0 | |
| 82628 -1.9004 5.3729 -1.0538 H 0 0 0 0 0 0 | |
| 82629 -3.8061 0.3025 0.4674 H 0 0 0 0 0 0 | |
| 82630 -4.4831 1.8075 -0.1266 H 0 0 0 0 0 0 | |
| 82631 1.6443 4.0531 0.7516 H 0 0 0 0 0 0 | |
| 82632 1.8247 3.4720 -0.9447 H 0 0 0 0 0 0 | |
| 82633 4.0097 2.0046 -0.1665 H 0 0 0 0 0 0 | |
| 82634 3.7685 0.8018 1.1040 H 0 0 0 0 0 0 | |
| 82635 3.8175 2.5200 1.5220 H 0 0 0 0 0 0 | |
| 82636 0.2872 -0.6445 1.8993 H 0 0 0 0 0 0 | |
| 82637 2.0244 -0.5045 1.9296 H 0 0 0 0 0 0 | |
| 82638 2.2117 -1.3185 -0.4445 H 0 0 0 0 0 0 | |
| 82639 -0.5059 -2.4351 0.4620 H 0 0 0 0 0 0 | |
| 82640 1.4625 -3.1436 -1.8348 H 0 0 0 0 0 0 | |
| 82641 -0.2938 -3.2421 -1.9317 H 0 0 0 0 0 0 | |
| 82642 0.7105 -5.4791 -1.5572 H 0 0 0 0 0 0 | |
| 82643 -0.2986 -5.0288 -0.1731 H 0 0 0 0 0 0 | |
| 82644 1.4679 -4.9172 -0.0572 H 0 0 0 0 0 0 | |
| 82645 1 2 2 0 0 0 | |
| 82646 1 6 1 0 0 0 | |
| 82647 2 3 1 0 0 0 | |
| 82648 2 8 1 0 0 0 | |
| 82649 3 4 2 0 0 0 | |
| 82650 4 5 1 0 0 0 | |
| 82651 4 9 1 0 0 0 | |
| 82652 5 6 2 0 0 0 | |
| 82653 5 11 1 0 0 0 | |
| 82654 6 7 1 0 0 0 | |
| 82655 7 18 1 0 0 0 | |
| 82656 7 19 1 0 0 0 | |
| 82657 8 20 1 0 0 0 | |
| 82658 8 21 1 0 0 0 | |
| 82659 9 10 2 0 0 0 | |
| 82660 9 13 1 0 0 0 | |
| 82661 10 11 1 0 0 0 | |
| 82662 10 12 1 0 0 0 | |
| 82663 11 22 1 0 0 0 | |
| 82664 11 23 1 0 0 0 | |
| 82665 12 24 1 0 0 0 | |
| 82666 12 25 1 0 0 0 | |
| 82667 12 26 1 0 0 0 | |
| 82668 13 14 1 0 0 0 | |
| 82669 13 27 1 0 0 0 | |
| 82670 13 28 1 0 0 0 | |
| 82671 14 15 2 0 0 0 | |
| 82672 14 29 1 0 0 0 | |
| 82673 15 16 1 0 0 0 | |
| 82674 15 30 1 0 0 0 | |
| 82675 16 17 1 0 0 0 | |
| 82676 16 31 1 0 0 0 | |
| 82677 16 32 1 0 0 0 | |
| 82678 17 33 1 0 0 0 | |
| 82679 17 34 1 0 0 0 | |
| 82680 17 35 1 0 0 0 | |
| 82681 M END | |
| 82682 > <Name> | |
| 82683 50-18 | |
| 82684 | |
| 82685 > <Family> | |
| 82686 misc | |
| 82687 | |
| 82688 > <PC_uM> | |
| 82689 176.000000 | |
| 82690 | |
| 82691 > <TG_uM> | |
| 82692 30.000000 | |
| 82693 | |
| 82694 > <RL_uM> | |
| 82695 101.000000 | |
| 82696 | |
| 82697 > <set> | |
| 82698 2 | |
| 82699 | |
| 82700 $$$$ | |
| 82701 50-19 | |
| 82702 Cerius2 12180216033D 1 1.00000 | |
| 82703 Structure written by MMmdl. | |
| 82704 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 82705 -2.0910 1.1799 -0.1403 N 0 0 0 0 0 0 | |
| 82706 -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 | |
| 82707 -0.9396 -0.8804 -0.0802 N 0 0 0 0 0 0 | |
| 82708 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 | |
| 82709 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 | |
| 82710 -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 | |
| 82711 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 | |
| 82712 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 | |
| 82713 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 | |
| 82714 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 | |
| 82715 -1.0290 3.2188 0.0000 N 0 0 0 0 0 0 | |
| 82716 -3.2356 -0.8218 -0.2548 N 0 0 0 0 0 0 | |
| 82717 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 | |
| 82718 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 | |
| 82719 3.9469 -1.4048 0.0327 S 0 0 0 0 0 0 | |
| 82720 2.8763 1.2625 -1.4013 H 0 0 0 0 0 0 | |
| 82721 3.7216 1.4916 0.1333 H 0 0 0 0 0 0 | |
| 82722 1.7302 2.0751 1.2947 H 0 0 0 0 0 0 | |
| 82723 1.5990 2.8898 -0.2690 H 0 0 0 0 0 0 | |
| 82724 -0.3941 3.7470 0.5896 H 0 0 0 0 0 0 | |
| 82725 -1.9753 3.5868 -0.0371 H 0 0 0 0 0 0 | |
| 82726 -3.2401 -1.8308 -0.2692 H 0 0 0 0 0 0 | |
| 82727 -4.0990 -0.3027 -0.3141 H 0 0 0 0 0 0 | |
| 82728 0.7969 -3.1484 0.2361 H 0 0 0 0 0 0 | |
| 82729 3.3550 -3.7632 0.2704 H 0 0 0 0 0 0 | |
| 82730 1 2 2 0 0 0 | |
| 82731 1 6 1 0 0 0 | |
| 82732 2 3 1 0 0 0 | |
| 82733 2 12 1 0 0 0 | |
| 82734 3 4 2 0 0 0 | |
| 82735 4 5 1 0 0 0 | |
| 82736 4 7 1 0 0 0 | |
| 82737 5 6 2 0 0 0 | |
| 82738 5 10 1 0 0 0 | |
| 82739 6 11 1 0 0 0 | |
| 82740 7 8 2 0 0 0 | |
| 82741 7 13 1 0 0 0 | |
| 82742 8 9 1 0 0 0 | |
| 82743 8 15 1 0 0 0 | |
| 82744 9 10 1 0 0 0 | |
| 82745 9 16 1 0 0 0 | |
| 82746 9 17 1 0 0 0 | |
| 82747 10 18 1 0 0 0 | |
| 82748 10 19 1 0 0 0 | |
| 82749 11 20 1 0 0 0 | |
| 82750 11 21 1 0 0 0 | |
| 82751 12 22 1 0 0 0 | |
| 82752 12 23 1 0 0 0 | |
| 82753 13 14 2 0 0 0 | |
| 82754 13 24 1 0 0 0 | |
| 82755 14 15 1 0 0 0 | |
| 82756 14 25 1 0 0 0 | |
| 82757 M END | |
| 82758 > <Name> | |
| 82759 50-19 | |
| 82760 | |
| 82761 > <Family> | |
| 82762 misc | |
| 82763 | |
| 82764 > <PC_uM> | |
| 82765 >352 | |
| 82766 | |
| 82767 > <TG_uM> | |
| 82768 101.000000 | |
| 82769 | |
| 82770 > <RL_uM> | |
| 82771 30.000000 | |
| 82772 | |
| 82773 > <set> | |
| 82774 1 | |
| 82775 | |
| 82776 $$$$ | |
| 82777 50-20 | |
| 82778 Cerius2 12180216033D 1 1.00000 | |
| 82779 Structure written by MMmdl. | |
| 82780 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 82781 -2.8293 0.9659 -0.3168 N 0 0 0 0 0 0 | |
| 82782 -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 | |
| 82783 -1.6474 -1.0870 -0.4359 N 0 0 0 0 0 0 | |
| 82784 -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 | |
| 82785 -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 | |
| 82786 -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 | |
| 82787 -1.8704 2.9027 0.5227 N 0 0 0 0 0 0 | |
| 82788 -3.8216 -0.9320 -1.1881 N 0 0 0 0 0 0 | |
| 82789 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 | |
| 82790 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 | |
| 82791 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 | |
| 82792 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 | |
| 82793 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 | |
| 82794 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 | |
| 82795 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 | |
| 82796 -1.3957 3.2763 1.3384 H 0 0 0 0 0 0 | |
| 82797 -2.7729 3.3250 0.3248 H 0 0 0 0 0 0 | |
| 82798 -3.7826 -1.9093 -1.4368 H 0 0 0 0 0 0 | |
| 82799 -4.6594 -0.3933 -1.3504 H 0 0 0 0 0 0 | |
| 82800 0.5785 1.6567 2.0720 H 0 0 0 0 0 0 | |
| 82801 1.1545 2.0974 0.4110 H 0 0 0 0 0 0 | |
| 82802 0.5847 -3.0513 -0.1749 H 0 0 0 0 0 0 | |
| 82803 2.9329 -3.5077 0.5241 H 0 0 0 0 0 0 | |
| 82804 4.3203 -1.6940 1.4956 H 0 0 0 0 0 0 | |
| 82805 3.3832 0.5935 1.7806 H 0 0 0 0 0 0 | |
| 82806 1 2 2 0 0 0 | |
| 82807 1 6 1 0 0 0 | |
| 82808 2 3 1 0 0 0 | |
| 82809 2 8 1 0 0 0 | |
| 82810 3 4 2 0 0 0 | |
| 82811 4 5 1 0 0 0 | |
| 82812 4 9 1 0 0 0 | |
| 82813 5 6 2 0 0 0 | |
| 82814 5 11 1 0 0 0 | |
| 82815 6 7 1 0 0 0 | |
| 82816 7 16 1 0 0 0 | |
| 82817 7 17 1 0 0 0 | |
| 82818 8 18 1 0 0 0 | |
| 82819 8 19 1 0 0 0 | |
| 82820 9 10 2 0 0 0 | |
| 82821 9 12 1 0 0 0 | |
| 82822 10 11 1 0 0 0 | |
| 82823 10 15 1 0 0 0 | |
| 82824 11 20 1 0 0 0 | |
| 82825 11 21 1 0 0 0 | |
| 82826 12 13 2 0 0 0 | |
| 82827 12 22 1 0 0 0 | |
| 82828 13 14 1 0 0 0 | |
| 82829 13 23 1 0 0 0 | |
| 82830 14 15 2 0 0 0 | |
| 82831 14 24 1 0 0 0 | |
| 82832 15 25 1 0 0 0 | |
| 82833 M END | |
| 82834 > <Name> | |
| 82835 50-20 | |
| 82836 | |
| 82837 > <Family> | |
| 82838 misc | |
| 82839 | |
| 82840 > <PC_uM> | |
| 82841 >205 | |
| 82842 | |
| 82843 > <TG_uM> | |
| 82844 20.000000 | |
| 82845 | |
| 82846 > <RL_uM> | |
| 82847 29.000000 | |
| 82848 | |
| 82849 > <set> | |
| 82850 1 | |
| 82851 | |
| 82852 $$$$ | |
| 82853 51-1 | |
| 82854 Cerius2 12180216033D 1 1.00000 | |
| 82855 Structure written by MMmdl. | |
| 82856 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 82857 -3.3830 0.1039 -2.5102 N 0 0 0 0 0 0 | |
| 82858 -3.1049 -1.1287 -2.9275 C 0 0 0 0 0 0 | |
| 82859 -1.9744 -1.7774 -2.6655 N 0 0 0 0 0 0 | |
| 82860 -1.0522 -1.1535 -1.9482 C 0 0 0 0 0 0 | |
| 82861 -1.2310 0.1325 -1.4590 C 0 0 0 0 0 0 | |
| 82862 -2.4594 0.7213 -1.7637 C 0 0 0 0 0 0 | |
| 82863 0.0728 -1.8260 -1.7108 N 0 0 0 0 0 0 | |
| 82864 1.0764 -1.2371 -0.9958 C 0 0 0 0 0 0 | |
| 82865 1.0290 0.0582 -0.4655 C 0 0 0 0 0 0 | |
| 82866 -0.1808 0.7320 -0.7162 C 0 0 0 0 0 0 | |
| 82867 -2.7792 2.0098 -1.3746 N 0 0 0 0 0 0 | |
| 82868 -4.0443 -1.7696 -3.6751 N 0 0 0 0 0 0 | |
| 82869 2.1418 0.5978 0.2646 C 0 0 0 0 0 0 | |
| 82870 2.2564 -2.1228 -0.6756 C 0 0 0 0 0 0 | |
| 82871 3.5509 -1.3276 -0.5773 C 0 0 0 0 0 0 | |
| 82872 3.3801 -0.0863 0.2714 C 0 0 0 0 0 0 | |
| 82873 4.4947 0.4172 0.9657 C 0 0 0 0 0 0 | |
| 82874 4.4011 1.6044 1.6822 C 0 0 0 0 0 0 | |
| 82875 3.2016 2.3025 1.6950 C 0 0 0 0 0 0 | |
| 82876 2.0948 1.8100 0.9936 C 0 0 0 0 0 0 | |
| 82877 -0.3211 1.7496 -0.3601 H 0 0 0 0 0 0 | |
| 82878 -2.4979 2.3214 -0.4505 H 0 0 0 0 0 0 | |
| 82879 -3.6994 2.3304 -1.6626 H 0 0 0 0 0 0 | |
| 82880 -3.8684 -2.7055 -4.0095 H 0 0 0 0 0 0 | |
| 82881 -4.9132 -1.3037 -3.8917 H 0 0 0 0 0 0 | |
| 82882 2.3617 -2.9042 -1.4371 H 0 0 0 0 0 0 | |
| 82883 2.0493 -2.6221 0.2796 H 0 0 0 0 0 0 | |
| 82884 3.8750 -1.0103 -1.5768 H 0 0 0 0 0 0 | |
| 82885 4.3350 -1.9733 -0.1647 H 0 0 0 0 0 0 | |
| 82886 5.4456 -0.1143 0.9398 H 0 0 0 0 0 0 | |
| 82887 5.2650 1.9888 2.2209 H 0 0 0 0 0 0 | |
| 82888 3.1199 3.2357 2.2498 H 0 0 0 0 0 0 | |
| 82889 1.1784 2.3958 1.0463 H 0 0 0 0 0 0 | |
| 82890 1 2 2 0 0 0 | |
| 82891 1 6 1 0 0 0 | |
| 82892 2 3 1 0 0 0 | |
| 82893 2 12 1 0 0 0 | |
| 82894 3 4 2 0 0 0 | |
| 82895 4 5 1 0 0 0 | |
| 82896 4 7 1 0 0 0 | |
| 82897 5 6 2 0 0 0 | |
| 82898 5 10 1 0 0 0 | |
| 82899 6 11 1 0 0 0 | |
| 82900 7 8 2 0 0 0 | |
| 82901 8 9 1 0 0 0 | |
| 82902 8 14 1 0 0 0 | |
| 82903 9 10 2 0 0 0 | |
| 82904 9 13 1 0 0 0 | |
| 82905 10 21 1 0 0 0 | |
| 82906 11 22 1 0 0 0 | |
| 82907 11 23 1 0 0 0 | |
| 82908 12 24 1 0 0 0 | |
| 82909 12 25 1 0 0 0 | |
| 82910 13 16 2 0 0 0 | |
| 82911 13 20 1 0 0 0 | |
| 82912 14 15 1 0 0 0 | |
| 82913 14 26 1 0 0 0 | |
| 82914 14 27 1 0 0 0 | |
| 82915 15 16 1 0 0 0 | |
| 82916 15 28 1 0 0 0 | |
| 82917 15 29 1 0 0 0 | |
| 82918 16 17 1 0 0 0 | |
| 82919 17 18 2 0 0 0 | |
| 82920 17 30 1 0 0 0 | |
| 82921 18 19 1 0 0 0 | |
| 82922 18 31 1 0 0 0 | |
| 82923 19 20 2 0 0 0 | |
| 82924 19 32 1 0 0 0 | |
| 82925 20 33 1 0 0 0 | |
| 82926 M END | |
| 82927 > <Name> | |
| 82928 51-1 | |
| 82929 | |
| 82930 > <Family> | |
| 82931 misc | |
| 82932 | |
| 82933 > <PC_uM> | |
| 82934 0.650000 | |
| 82935 | |
| 82936 > <TG_uM> | |
| 82937 0.160000 | |
| 82938 | |
| 82939 > <RL_uM> | |
| 82940 0.032000 | |
| 82941 | |
| 82942 > <set> | |
| 82943 1 | |
| 82944 | |
| 82945 $$$$ | |
| 82946 51-2 | |
| 82947 Cerius2 12180216033D 1 1.00000 | |
| 82948 Structure written by MMmdl. | |
| 82949 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 82950 -3.4642 -0.9301 -2.5367 N 0 0 0 0 0 0 | |
| 82951 -3.1901 -2.1770 -2.9120 C 0 0 0 0 0 0 | |
| 82952 -2.0631 -2.8213 -2.6255 N 0 0 0 0 0 0 | |
| 82953 -1.1401 -2.1776 -1.9268 C 0 0 0 0 0 0 | |
| 82954 -1.3145 -0.8754 -1.4813 C 0 0 0 0 0 0 | |
| 82955 -2.5398 -0.2921 -1.8087 C 0 0 0 0 0 0 | |
| 82956 -0.0184 -2.8457 -1.6641 N 0 0 0 0 0 0 | |
| 82957 0.9858 -2.2372 -0.9663 C 0 0 0 0 0 0 | |
| 82958 0.9437 -0.9246 -0.4787 C 0 0 0 0 0 0 | |
| 82959 -0.2633 -0.2554 -0.7564 C 0 0 0 0 0 0 | |
| 82960 -2.8554 1.0096 -1.4625 N 0 0 0 0 0 0 | |
| 82961 -4.1302 -2.8385 -3.6405 N 0 0 0 0 0 0 | |
| 82962 2.0578 -0.3647 0.2371 C 0 0 0 0 0 0 | |
| 82963 2.1614 -3.1168 -0.6159 C 0 0 0 0 0 0 | |
| 82964 3.4578 -2.3227 -0.5455 C 0 0 0 0 0 0 | |
| 82965 3.2910 -1.0547 0.2635 C 0 0 0 0 0 0 | |
| 82966 4.4052 -0.5356 0.9411 C 0 0 0 0 0 0 | |
| 82967 4.3131 0.6745 1.6201 C 0 0 0 0 0 0 | |
| 82968 3.1191 1.3882 1.6188 C 0 0 0 0 0 0 | |
| 82969 2.0128 0.8732 0.9315 C 0 0 0 0 0 0 | |
| 82970 3.1573 2.5640 2.3176 O 0 0 0 0 0 0 | |
| 82971 1.9632 3.3442 2.3392 C 0 0 0 0 0 0 | |
| 82972 -0.4019 0.7747 -0.4381 H 0 0 0 0 0 0 | |
| 82973 -2.5774 1.3490 -0.5473 H 0 0 0 0 0 0 | |
| 82974 -3.7733 1.3241 -1.7641 H 0 0 0 0 0 0 | |
| 82975 -3.9575 -3.7859 -3.9429 H 0 0 0 0 0 0 | |
| 82976 -4.9967 -2.3766 -3.8748 H 0 0 0 0 0 0 | |
| 82977 2.2636 -3.9240 -1.3503 H 0 0 0 0 0 0 | |
| 82978 1.9526 -3.5822 0.3559 H 0 0 0 0 0 0 | |
| 82979 3.7813 -2.0385 -1.5552 H 0 0 0 0 0 0 | |
| 82980 4.2408 -2.9571 -0.1137 H 0 0 0 0 0 0 | |
| 82981 5.3548 -1.0695 0.9333 H 0 0 0 0 0 0 | |
| 82982 5.1845 1.0633 2.1440 H 0 0 0 0 0 0 | |
| 82983 1.0808 1.4301 0.9443 H 0 0 0 0 0 0 | |
| 82984 2.1652 4.2448 2.9270 H 0 0 0 0 0 0 | |
| 82985 1.1482 2.8017 2.8293 H 0 0 0 0 0 0 | |
| 82986 1.6815 3.6607 1.3296 H 0 0 0 0 0 0 | |
| 82987 1 2 2 0 0 0 | |
| 82988 1 6 1 0 0 0 | |
| 82989 2 3 1 0 0 0 | |
| 82990 2 12 1 0 0 0 | |
| 82991 3 4 2 0 0 0 | |
| 82992 4 5 1 0 0 0 | |
| 82993 4 7 1 0 0 0 | |
| 82994 5 6 2 0 0 0 | |
| 82995 5 10 1 0 0 0 | |
| 82996 6 11 1 0 0 0 | |
| 82997 7 8 2 0 0 0 | |
| 82998 8 9 1 0 0 0 | |
| 82999 8 14 1 0 0 0 | |
| 83000 9 10 2 0 0 0 | |
| 83001 9 13 1 0 0 0 | |
| 83002 10 23 1 0 0 0 | |
| 83003 11 24 1 0 0 0 | |
| 83004 11 25 1 0 0 0 | |
| 83005 12 26 1 0 0 0 | |
| 83006 12 27 1 0 0 0 | |
| 83007 13 16 2 0 0 0 | |
| 83008 13 20 1 0 0 0 | |
| 83009 14 15 1 0 0 0 | |
| 83010 14 28 1 0 0 0 | |
| 83011 14 29 1 0 0 0 | |
| 83012 15 16 1 0 0 0 | |
| 83013 15 30 1 0 0 0 | |
| 83014 15 31 1 0 0 0 | |
| 83015 16 17 1 0 0 0 | |
| 83016 17 18 2 0 0 0 | |
| 83017 17 32 1 0 0 0 | |
| 83018 18 19 1 0 0 0 | |
| 83019 18 33 1 0 0 0 | |
| 83020 19 20 2 0 0 0 | |
| 83021 19 21 1 0 0 0 | |
| 83022 20 34 1 0 0 0 | |
| 83023 21 22 1 0 0 0 | |
| 83024 22 35 1 0 0 0 | |
| 83025 22 36 1 0 0 0 | |
| 83026 22 37 1 0 0 0 | |
| 83027 M END | |
| 83028 > <Name> | |
| 83029 51-2 | |
| 83030 | |
| 83031 > <Family> | |
| 83032 misc | |
| 83033 | |
| 83034 > <PC_uM> | |
| 83035 0.220000 | |
| 83036 | |
| 83037 > <TG_uM> | |
| 83038 0.091000 | |
| 83039 | |
| 83040 > <RL_uM> | |
| 83041 0.023000 | |
| 83042 | |
| 83043 > <set> | |
| 83044 2 | |
| 83045 | |
| 83046 $$$$ | |
| 83047 51-3 | |
| 83048 Cerius2 12180216033D 1 1.00000 | |
| 83049 Structure written by MMmdl. | |
| 83050 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 83051 -4.0957 0.1169 -3.0471 N 0 0 0 0 0 0 | |
| 83052 -3.8119 -1.1157 -3.4605 C 0 0 0 0 0 0 | |
| 83053 -2.6965 -1.7744 -3.1612 N 0 0 0 0 0 0 | |
| 83054 -1.7962 -1.1610 -2.4078 C 0 0 0 0 0 0 | |
| 83055 -1.9829 0.1240 -1.9189 C 0 0 0 0 0 0 | |
| 83056 -3.1951 0.7237 -2.2647 C 0 0 0 0 0 0 | |
| 83057 -0.6855 -1.8432 -2.1332 N 0 0 0 0 0 0 | |
| 83058 0.2960 -1.2653 -1.3796 C 0 0 0 0 0 0 | |
| 83059 0.2392 0.0277 -0.8452 C 0 0 0 0 0 0 | |
| 83060 -0.9557 0.7120 -1.1358 C 0 0 0 0 0 0 | |
| 83061 -3.5191 2.0126 -1.8807 N 0 0 0 0 0 0 | |
| 83062 -4.7283 -1.7456 -4.2450 N 0 0 0 0 0 0 | |
| 83063 1.3294 0.5552 -0.0732 C 0 0 0 0 0 0 | |
| 83064 1.4571 -2.1610 -1.0213 C 0 0 0 0 0 0 | |
| 83065 2.7529 -1.3756 -0.8720 C 0 0 0 0 0 0 | |
| 83066 2.5618 -0.1360 -0.0233 C 0 0 0 0 0 0 | |
| 83067 3.6600 0.3554 0.7138 C 0 0 0 0 0 0 | |
| 83068 3.5556 1.5401 1.4348 C 0 0 0 0 0 0 | |
| 83069 2.3542 2.2404 1.4005 C 0 0 0 0 0 0 | |
| 83070 1.2664 1.7622 0.6578 C 0 0 0 0 0 0 | |
| 83071 4.5384 2.1157 2.1897 O 0 0 0 0 0 0 | |
| 83072 5.7829 1.4215 2.2623 C 0 0 0 0 0 0 | |
| 83073 -1.1010 1.7290 -0.7801 H 0 0 0 0 0 0 | |
| 83074 -3.2689 2.3175 -0.9454 H 0 0 0 0 0 0 | |
| 83075 -4.4258 2.3417 -2.2000 H 0 0 0 0 0 0 | |
| 83076 -4.5475 -2.6812 -4.5777 H 0 0 0 0 0 0 | |
| 83077 -5.5854 -1.2721 -4.4905 H 0 0 0 0 0 0 | |
| 83078 1.5845 -2.9396 -1.7822 H 0 0 0 0 0 0 | |
| 83079 1.2120 -2.6631 -0.0766 H 0 0 0 0 0 0 | |
| 83080 3.1154 -1.0561 -1.8575 H 0 0 0 0 0 0 | |
| 83081 3.5164 -2.0299 -0.4349 H 0 0 0 0 0 0 | |
| 83082 4.5884 -0.2107 0.6931 H 0 0 0 0 0 0 | |
| 83083 2.2499 3.1725 1.9539 H 0 0 0 0 0 0 | |
| 83084 0.3547 2.3567 0.6820 H 0 0 0 0 0 0 | |
| 83085 6.4491 2.0004 2.9093 H 0 0 0 0 0 0 | |
| 83086 6.2522 1.3526 1.2755 H 0 0 0 0 0 0 | |
| 83087 5.6561 0.4318 2.7131 H 0 0 0 0 0 0 | |
| 83088 1 2 2 0 0 0 | |
| 83089 1 6 1 0 0 0 | |
| 83090 2 3 1 0 0 0 | |
| 83091 2 12 1 0 0 0 | |
| 83092 3 4 2 0 0 0 | |
| 83093 4 5 1 0 0 0 | |
| 83094 4 7 1 0 0 0 | |
| 83095 5 6 2 0 0 0 | |
| 83096 5 10 1 0 0 0 | |
| 83097 6 11 1 0 0 0 | |
| 83098 7 8 2 0 0 0 | |
| 83099 8 9 1 0 0 0 | |
| 83100 8 14 1 0 0 0 | |
| 83101 9 10 2 0 0 0 | |
| 83102 9 13 1 0 0 0 | |
| 83103 10 23 1 0 0 0 | |
| 83104 11 24 1 0 0 0 | |
| 83105 11 25 1 0 0 0 | |
| 83106 12 26 1 0 0 0 | |
| 83107 12 27 1 0 0 0 | |
| 83108 13 16 2 0 0 0 | |
| 83109 13 20 1 0 0 0 | |
| 83110 14 15 1 0 0 0 | |
| 83111 14 28 1 0 0 0 | |
| 83112 14 29 1 0 0 0 | |
| 83113 15 16 1 0 0 0 | |
| 83114 15 30 1 0 0 0 | |
| 83115 15 31 1 0 0 0 | |
| 83116 16 17 1 0 0 0 | |
| 83117 17 18 2 0 0 0 | |
| 83118 17 32 1 0 0 0 | |
| 83119 18 19 1 0 0 0 | |
| 83120 18 21 1 0 0 0 | |
| 83121 19 20 2 0 0 0 | |
| 83122 19 33 1 0 0 0 | |
| 83123 20 34 1 0 0 0 | |
| 83124 21 22 1 0 0 0 | |
| 83125 22 35 1 0 0 0 | |
| 83126 22 36 1 0 0 0 | |
| 83127 22 37 1 0 0 0 | |
| 83128 M END | |
| 83129 > <Name> | |
| 83130 51-3 | |
| 83131 | |
| 83132 > <Family> | |
| 83133 misc | |
| 83134 | |
| 83135 > <PC_uM> | |
| 83136 7.700000 | |
| 83137 | |
| 83138 > <TG_uM> | |
| 83139 4.700000 | |
| 83140 | |
| 83141 > <RL_uM> | |
| 83142 1.600000 | |
| 83143 | |
| 83144 > <set> | |
| 83145 0 | |
| 83146 | |
| 83147 $$$$ | |
| 83148 51-4 | |
| 83149 Cerius2 12180216033D 1 1.00000 | |
| 83150 Structure written by MMmdl. | |
| 83151 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| 83152 -3.3356 -0.1447 -2.4134 N 0 0 0 0 0 0 | |
| 83153 -3.0899 -1.4100 -2.7443 C 0 0 0 0 0 0 | |
| 83154 -1.9708 -2.0641 -2.4481 N 0 0 0 0 0 0 | |
| 83155 -1.0257 -1.4137 -1.7858 C 0 0 0 0 0 0 | |
| 83156 -1.1720 -0.0943 -1.3893 C 0 0 0 0 0 0 | |
| 83157 -2.3897 0.5019 -1.7223 C 0 0 0 0 0 0 | |
| 83158 0.0889 -2.0940 -1.5187 N 0 0 0 0 0 0 | |
| 83159 1.1080 -1.5106 -0.8595 C 0 0 0 0 0 0 | |
| 83160 1.0851 -0.1762 -0.4118 C 0 0 0 0 0 0 | |
| 83161 -0.1014 0.5235 -0.7016 C 0 0 0 0 0 0 | |
| 83162 -2.6736 1.8220 -1.4224 N 0 0 0 0 0 0 | |
| 83163 -4.0518 -2.0808 -3.4347 N 0 0 0 0 0 0 | |
| 83164 2.2186 0.3789 0.2849 C 0 0 0 0 0 0 | |
| 83165 2.2344 -2.2749 -0.6171 C 0 0 0 0 0 0 | |
| 83166 3.3433 -1.7611 0.0552 C 0 0 0 0 0 0 | |
| 83167 3.3500 -0.4422 0.5097 C 0 0 0 0 0 0 | |
| 83168 4.4761 0.0584 1.1845 C 0 0 0 0 0 0 | |
| 83169 4.5083 1.3708 1.6481 C 0 0 0 0 0 0 | |
| 83170 3.4134 2.1968 1.4415 C 0 0 0 0 0 0 | |
| 83171 2.2877 1.7088 0.7712 C 0 0 0 0 0 0 | |
| 83172 -0.2127 1.5622 -0.4031 H 0 0 0 0 0 0 | |
| 83173 -2.3735 2.1919 -0.5260 H 0 0 0 0 0 0 | |
| 83174 -3.5889 2.1447 -1.7232 H 0 0 0 0 0 0 | |
| 83175 -3.9007 -3.0421 -3.7030 H 0 0 0 0 0 0 | |
| 83176 -4.9129 -1.6120 -3.6752 H 0 0 0 0 0 0 | |
| 83177 2.2626 -3.3085 -0.9592 H 0 0 0 0 0 0 | |
| 83178 4.2027 -2.4113 0.2169 H 0 0 0 0 0 0 | |
| 83179 5.3455 -0.5766 1.3559 H 0 0 0 0 0 0 | |
| 83180 5.3873 1.7452 2.1692 H 0 0 0 0 0 0 | |
| 83181 3.4290 3.2246 1.8003 H 0 0 0 0 0 0 | |
| 83182 1.4568 2.3987 0.6361 H 0 0 0 0 0 0 | |
| 83183 1 2 2 0 0 0 | |
| 83184 1 6 1 0 0 0 | |
| 83185 2 3 1 0 0 0 | |
| 83186 2 12 1 0 0 0 | |
| 83187 3 4 2 0 0 0 | |
| 83188 4 5 1 0 0 0 | |
| 83189 4 7 1 0 0 0 | |
| 83190 5 6 2 0 0 0 | |
| 83191 5 10 1 0 0 0 | |
| 83192 6 11 1 0 0 0 | |
| 83193 7 8 2 0 0 0 | |
| 83194 8 9 1 0 0 0 | |
| 83195 8 14 1 0 0 0 | |
| 83196 9 10 2 0 0 0 | |
| 83197 9 13 1 0 0 0 | |
| 83198 10 21 1 0 0 0 | |
| 83199 11 22 1 0 0 0 | |
| 83200 11 23 1 0 0 0 | |
| 83201 12 24 1 0 0 0 | |
| 83202 12 25 1 0 0 0 | |
| 83203 13 16 2 0 0 0 | |
| 83204 13 20 1 0 0 0 | |
| 83205 14 15 2 0 0 0 | |
| 83206 14 26 1 0 0 0 | |
| 83207 15 16 1 0 0 0 | |
| 83208 15 27 1 0 0 0 | |
| 83209 16 17 1 0 0 0 | |
| 83210 17 18 2 0 0 0 | |
| 83211 17 28 1 0 0 0 | |
| 83212 18 19 1 0 0 0 | |
| 83213 18 29 1 0 0 0 | |
| 83214 19 20 2 0 0 0 | |
| 83215 19 30 1 0 0 0 | |
| 83216 20 31 1 0 0 0 | |
| 83217 M END | |
| 83218 > <Name> | |
| 83219 51-4 | |
| 83220 | |
| 83221 > <Family> | |
| 83222 misc | |
| 83223 | |
| 83224 > <PC_uM> | |
| 83225 0.170000 | |
| 83226 | |
| 83227 > <TG_uM> | |
| 83228 0.300000 | |
| 83229 | |
| 83230 > <RL_uM> | |
| 83231 0.055000 | |
| 83232 | |
| 83233 > <set> | |
| 83234 1 | |
| 83235 | |
| 83236 $$$$ | |
| 83237 51-5 | |
| 83238 Cerius2 12180216033D 1 1.00000 | |
| 83239 Structure written by MMmdl. | |
| 83240 35 38 0 0 0 0 0 0 0 0999 V2000 | |
| 83241 -3.4085 -1.2705 -2.4580 N 0 0 0 0 0 0 | |
| 83242 -3.1660 -2.5416 -2.7681 C 0 0 0 0 0 0 | |
| 83243 -2.0513 -3.1956 -2.4552 N 0 0 0 0 0 0 | |
| 83244 -1.1076 -2.5386 -1.7974 C 0 0 0 0 0 0 | |
| 83245 -1.2506 -1.2129 -1.4220 C 0 0 0 0 0 0 | |
| 83246 -2.4640 -0.6172 -1.7711 C 0 0 0 0 0 0 | |
| 83247 0.0026 -3.2186 -1.5130 N 0 0 0 0 0 0 | |
| 83248 1.0201 -2.6290 -0.8568 C 0 0 0 0 0 0 | |
| 83249 1.0018 -1.2875 -0.4293 C 0 0 0 0 0 0 | |
| 83250 -0.1811 -0.5887 -0.7378 C 0 0 0 0 0 0 | |
| 83251 -2.7447 0.7083 -1.4924 N 0 0 0 0 0 0 | |
| 83252 -4.1265 -3.2190 -3.4541 N 0 0 0 0 0 0 | |
| 83253 2.1350 -0.7259 0.2662 C 0 0 0 0 0 0 | |
| 83254 2.1404 -3.3955 -0.5968 C 0 0 0 0 0 0 | |
| 83255 3.2475 -2.8774 0.0738 C 0 0 0 0 0 0 | |
| 83256 3.2581 -1.5519 0.5080 C 0 0 0 0 0 0 | |
| 83257 4.3814 -1.0501 1.1801 C 0 0 0 0 0 0 | |
| 83258 4.4165 0.2700 1.6235 C 0 0 0 0 0 0 | |
| 83259 3.3320 1.1115 1.4040 C 0 0 0 0 0 0 | |
| 83260 2.2086 0.6155 0.7341 C 0 0 0 0 0 0 | |
| 83261 3.4881 2.3820 1.8859 O 0 0 0 0 0 0 | |
| 83262 2.4058 3.2893 1.6842 C 0 0 0 0 0 0 | |
| 83263 -0.2925 0.4550 -0.4576 H 0 0 0 0 0 0 | |
| 83264 -2.4505 1.0893 -0.5989 H 0 0 0 0 0 0 | |
| 83265 -3.6569 1.0294 -1.8040 H 0 0 0 0 0 0 | |
| 83266 -3.9775 -4.1848 -3.7069 H 0 0 0 0 0 0 | |
| 83267 -4.9841 -2.7505 -3.7070 H 0 0 0 0 0 0 | |
| 83268 2.1651 -4.4343 -0.9230 H 0 0 0 0 0 0 | |
| 83269 4.1026 -3.5296 0.2504 H 0 0 0 0 0 0 | |
| 83270 5.2468 -1.6859 1.3667 H 0 0 0 0 0 0 | |
| 83271 5.3000 0.6370 2.1429 H 0 0 0 0 0 0 | |
| 83272 1.3636 1.2752 0.5648 H 0 0 0 0 0 0 | |
| 83273 2.6914 4.2501 2.1229 H 0 0 0 0 0 0 | |
| 83274 1.5022 2.9435 2.1970 H 0 0 0 0 0 0 | |
| 83275 2.2217 3.4508 0.6171 H 0 0 0 0 0 0 | |
| 83276 1 2 2 0 0 0 | |
| 83277 1 6 1 0 0 0 | |
| 83278 2 3 1 0 0 0 | |
| 83279 2 12 1 0 0 0 | |
| 83280 3 4 2 0 0 0 | |
| 83281 4 5 1 0 0 0 | |
| 83282 4 7 1 0 0 0 | |
| 83283 5 6 2 0 0 0 | |
| 83284 5 10 1 0 0 0 | |
| 83285 6 11 1 0 0 0 | |
| 83286 7 8 2 0 0 0 | |
| 83287 8 9 1 0 0 0 | |
| 83288 8 14 1 0 0 0 | |
| 83289 9 10 2 0 0 0 | |
| 83290 9 13 1 0 0 0 | |
| 83291 10 23 1 0 0 0 | |
| 83292 11 24 1 0 0 0 | |
| 83293 11 25 1 0 0 0 | |
| 83294 12 26 1 0 0 0 | |
| 83295 12 27 1 0 0 0 | |
| 83296 13 16 2 0 0 0 | |
| 83297 13 20 1 0 0 0 | |
| 83298 14 15 2 0 0 0 | |
| 83299 14 28 1 0 0 0 | |
| 83300 15 16 1 0 0 0 | |
| 83301 15 29 1 0 0 0 | |
| 83302 16 17 1 0 0 0 | |
| 83303 17 18 2 0 0 0 | |
| 83304 17 30 1 0 0 0 | |
| 83305 18 19 1 0 0 0 | |
| 83306 18 31 1 0 0 0 | |
| 83307 19 20 2 0 0 0 | |
| 83308 19 21 1 0 0 0 | |
| 83309 20 32 1 0 0 0 | |
| 83310 21 22 1 0 0 0 | |
| 83311 22 33 1 0 0 0 | |
| 83312 22 34 1 0 0 0 | |
| 83313 22 35 1 0 0 0 | |
| 83314 M END | |
| 83315 > <Name> | |
| 83316 51-5 | |
| 83317 | |
| 83318 > <Family> | |
| 83319 misc | |
| 83320 | |
| 83321 > <PC_uM> | |
| 83322 0.700000 | |
| 83323 | |
| 83324 > <TG_uM> | |
| 83325 0.340000 | |
| 83326 | |
| 83327 > <RL_uM> | |
| 83328 0.092000 | |
| 83329 | |
| 83330 > <set> | |
| 83331 2 | |
| 83332 | |
| 83333 $$$$ | |
| 83334 51-6 | |
| 83335 Cerius2 12180216033D 1 1.00000 | |
| 83336 Structure written by MMmdl. | |
| 83337 33 36 0 0 0 0 0 0 0 0999 V2000 | |
| 83338 -3.8367 1.1699 -0.6864 N 0 0 0 0 0 0 | |
| 83339 -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 | |
| 83340 -2.4858 -0.7614 -0.6794 N 0 0 0 0 0 0 | |
| 83341 -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 | |
| 83342 -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 | |
| 83343 -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 | |
| 83344 -0.2378 -0.6648 -0.4330 N 0 0 0 0 0 0 | |
| 83345 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 | |
| 83346 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 | |
| 83347 -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 | |
| 83348 -2.9635 3.2858 -0.4534 N 0 0 0 0 0 0 | |
| 83349 -4.7722 -0.9231 -0.9062 N 0 0 0 0 0 0 | |
| 83350 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 | |
| 83351 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 | |
| 83352 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 | |
| 83353 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 | |
| 83354 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 | |
| 83355 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 | |
| 83356 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 | |
| 83357 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 | |
| 83358 -0.2775 3.1587 -0.1391 H 0 0 0 0 0 0 | |
| 83359 -2.2969 3.9182 -0.8847 H 0 0 0 0 0 0 | |
| 83360 -3.9341 3.5720 -0.5433 H 0 0 0 0 0 0 | |
| 83361 -4.6805 -1.9268 -0.9599 H 0 0 0 0 0 0 | |
| 83362 -5.6814 -0.4884 -0.9644 H 0 0 0 0 0 0 | |
| 83363 2.3014 2.1905 1.2437 H 0 0 0 0 0 0 | |
| 83364 2.1660 3.1590 -0.2296 H 0 0 0 0 0 0 | |
| 83365 4.3455 1.8829 0.0244 H 0 0 0 0 0 0 | |
| 83366 3.5001 1.6268 -1.5095 H 0 0 0 0 0 0 | |
| 83367 1.2608 -2.6923 -0.1098 H 0 0 0 0 0 0 | |
| 83368 3.3801 -3.9183 0.0339 H 0 0 0 0 0 0 | |
| 83369 5.5427 -2.7011 0.0166 H 0 0 0 0 0 0 | |
| 83370 5.5697 -0.2382 -0.1725 H 0 0 0 0 0 0 | |
| 83371 1 2 2 0 0 0 | |
| 83372 1 6 1 0 0 0 | |
| 83373 2 3 1 0 0 0 | |
| 83374 2 12 1 0 0 0 | |
| 83375 3 4 2 0 0 0 | |
| 83376 4 5 1 0 0 0 | |
| 83377 4 7 1 0 0 0 | |
| 83378 5 6 2 0 0 0 | |
| 83379 5 10 1 0 0 0 | |
| 83380 6 11 1 0 0 0 | |
| 83381 7 8 2 0 0 0 | |
| 83382 8 9 1 0 0 0 | |
| 83383 8 14 1 0 0 0 | |
| 83384 9 10 2 0 0 0 | |
| 83385 9 13 1 0 0 0 | |
| 83386 10 21 1 0 0 0 | |
| 83387 11 22 1 0 0 0 | |
| 83388 11 23 1 0 0 0 | |
| 83389 12 24 1 0 0 0 | |
| 83390 12 25 1 0 0 0 | |
| 83391 13 16 1 0 0 0 | |
| 83392 13 26 1 0 0 0 | |
| 83393 13 27 1 0 0 0 | |
| 83394 14 15 2 0 0 0 | |
| 83395 14 17 1 0 0 0 | |
| 83396 15 16 1 0 0 0 | |
| 83397 15 20 1 0 0 0 | |
| 83398 16 28 1 0 0 0 | |
| 83399 16 29 1 0 0 0 | |
| 83400 17 18 2 0 0 0 | |
| 83401 17 30 1 0 0 0 | |
| 83402 18 19 1 0 0 0 | |
| 83403 18 31 1 0 0 0 | |
| 83404 19 20 2 0 0 0 | |
| 83405 19 32 1 0 0 0 | |
| 83406 20 33 1 0 0 0 | |
| 83407 M END | |
| 83408 > <Name> | |
| 83409 51-6 | |
| 83410 | |
| 83411 > <Family> | |
| 83412 misc | |
| 83413 | |
| 83414 > <PC_uM> | |
| 83415 15.800000 | |
| 83416 | |
| 83417 > <TG_uM> | |
| 83418 0.180000 | |
| 83419 | |
| 83420 > <RL_uM> | |
| 83421 0.640000 | |
| 83422 | |
| 83423 > <set> | |
| 83424 0 | |
| 83425 | |
| 83426 $$$$ | |
| 83427 51-7 | |
| 83428 Cerius2 12180216033D 1 1.00000 | |
| 83429 Structure written by MMmdl. | |
| 83430 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 83431 -3.8651 2.1238 -0.3994 N 0 0 0 0 0 0 | |
| 83432 -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 | |
| 83433 -2.5006 0.2096 -0.5679 N 0 0 0 0 0 0 | |
| 83434 -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 | |
| 83435 -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 | |
| 83436 -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 | |
| 83437 -0.2500 0.3045 -0.3482 N 0 0 0 0 0 0 | |
| 83438 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 | |
| 83439 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 | |
| 83440 -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 | |
| 83441 -3.0061 4.2181 0.0109 N 0 0 0 0 0 0 | |
| 83442 -4.7842 0.0555 -0.8257 N 0 0 0 0 0 0 | |
| 83443 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 | |
| 83444 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 | |
| 83445 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 | |
| 83446 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 | |
| 83447 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 | |
| 83448 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 | |
| 83449 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 | |
| 83450 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 | |
| 83451 3.2621 -3.2270 -0.2497 O 0 0 0 0 0 0 | |
| 83452 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 | |
| 83453 -0.3107 4.0907 0.2594 H 0 0 0 0 0 0 | |
| 83454 -2.4473 4.7256 0.6895 H 0 0 0 0 0 0 | |
| 83455 -3.9817 4.4994 -0.0253 H 0 0 0 0 0 0 | |
| 83456 -4.6849 -0.9377 -0.9756 H 0 0 0 0 0 0 | |
| 83457 -5.6960 0.4880 -0.8498 H 0 0 0 0 0 0 | |
| 83458 2.3137 3.0406 1.4901 H 0 0 0 0 0 0 | |
| 83459 2.1292 4.1214 0.1026 H 0 0 0 0 0 0 | |
| 83460 4.3242 2.8473 0.1954 H 0 0 0 0 0 0 | |
| 83461 3.4385 2.7098 -1.3308 H 0 0 0 0 0 0 | |
| 83462 1.2645 -1.7198 -0.2286 H 0 0 0 0 0 0 | |
| 83463 5.5675 -1.6764 -0.2197 H 0 0 0 0 0 0 | |
| 83464 5.5522 0.7577 -0.2072 H 0 0 0 0 0 0 | |
| 83465 4.1815 -5.0534 -0.2778 H 0 0 0 0 0 0 | |
| 83466 5.0494 -3.8228 0.6496 H 0 0 0 0 0 0 | |
| 83467 5.0541 -3.7923 -1.1586 H 0 0 0 0 0 0 | |
| 83468 1 2 2 0 0 0 | |
| 83469 1 6 1 0 0 0 | |
| 83470 2 3 1 0 0 0 | |
| 83471 2 12 1 0 0 0 | |
| 83472 3 4 2 0 0 0 | |
| 83473 4 5 1 0 0 0 | |
| 83474 4 7 1 0 0 0 | |
| 83475 5 6 2 0 0 0 | |
| 83476 5 10 1 0 0 0 | |
| 83477 6 11 1 0 0 0 | |
| 83478 7 8 2 0 0 0 | |
| 83479 8 9 1 0 0 0 | |
| 83480 8 14 1 0 0 0 | |
| 83481 9 10 2 0 0 0 | |
| 83482 9 13 1 0 0 0 | |
| 83483 10 23 1 0 0 0 | |
| 83484 11 24 1 0 0 0 | |
| 83485 11 25 1 0 0 0 | |
| 83486 12 26 1 0 0 0 | |
| 83487 12 27 1 0 0 0 | |
| 83488 13 16 1 0 0 0 | |
| 83489 13 28 1 0 0 0 | |
| 83490 13 29 1 0 0 0 | |
| 83491 14 15 2 0 0 0 | |
| 83492 14 17 1 0 0 0 | |
| 83493 15 16 1 0 0 0 | |
| 83494 15 20 1 0 0 0 | |
| 83495 16 30 1 0 0 0 | |
| 83496 16 31 1 0 0 0 | |
| 83497 17 18 2 0 0 0 | |
| 83498 17 32 1 0 0 0 | |
| 83499 18 19 1 0 0 0 | |
| 83500 18 21 1 0 0 0 | |
| 83501 19 20 2 0 0 0 | |
| 83502 19 33 1 0 0 0 | |
| 83503 20 34 1 0 0 0 | |
| 83504 21 22 1 0 0 0 | |
| 83505 22 35 1 0 0 0 | |
| 83506 22 36 1 0 0 0 | |
| 83507 22 37 1 0 0 0 | |
| 83508 M END | |
| 83509 > <Name> | |
| 83510 51-7 | |
| 83511 | |
| 83512 > <Family> | |
| 83513 misc | |
| 83514 | |
| 83515 > <PC_uM> | |
| 83516 38.400000 | |
| 83517 | |
| 83518 > <TG_uM> | |
| 83519 0.570000 | |
| 83520 | |
| 83521 > <RL_uM> | |
| 83522 3.200000 | |
| 83523 | |
| 83524 > <set> | |
| 83525 0 | |
| 83526 | |
| 83527 $$$$ | |
| 83528 51-9 | |
| 83529 Cerius2 12180216033D 1 1.00000 | |
| 83530 Structure written by MMmdl. | |
| 83531 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 83532 -4.7057 1.1215 -1.1162 N 0 0 0 0 0 0 | |
| 83533 -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 | |
| 83534 -3.3107 -0.7737 -0.9857 N 0 0 0 0 0 0 | |
| 83535 -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 | |
| 83536 -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 | |
| 83537 -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 | |
| 83538 -1.0890 -0.6148 -0.5815 N 0 0 0 0 0 0 | |
| 83539 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 | |
| 83540 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 | |
| 83541 -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 | |
| 83542 -3.9045 3.2621 -0.8514 N 0 0 0 0 0 0 | |
| 83543 -5.5701 -0.9978 -1.3728 N 0 0 0 0 0 0 | |
| 83544 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 | |
| 83545 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 | |
| 83546 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 | |
| 83547 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 | |
| 83548 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 | |
| 83549 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 | |
| 83550 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 | |
| 83551 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 | |
| 83552 4.8843 0.1614 0.0464 O 0 0 0 0 0 0 | |
| 83553 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 | |
| 83554 -1.2449 3.2078 -0.3448 H 0 0 0 0 0 0 | |
| 83555 -3.2245 3.9062 -1.2428 H 0 0 0 0 0 0 | |
| 83556 -4.8730 3.5221 -1.0143 H 0 0 0 0 0 0 | |
| 83557 -5.4494 -1.9994 -1.4058 H 0 0 0 0 0 0 | |
| 83558 -6.4834 -0.5879 -1.5022 H 0 0 0 0 0 0 | |
| 83559 1.2543 2.3156 1.2307 H 0 0 0 0 0 0 | |
| 83560 1.1959 3.2684 -0.2578 H 0 0 0 0 0 0 | |
| 83561 3.3717 2.0734 0.1538 H 0 0 0 0 0 0 | |
| 83562 2.6488 1.7556 -1.4303 H 0 0 0 0 0 0 | |
| 83563 0.4107 -2.5872 -0.1212 H 0 0 0 0 0 0 | |
| 83564 2.5273 -3.7772 0.1801 H 0 0 0 0 0 0 | |
| 83565 4.6477 -2.5747 0.2839 H 0 0 0 0 0 0 | |
| 83566 6.9221 0.2448 0.1858 H 0 0 0 0 0 0 | |
| 83567 6.3139 -1.1975 -0.6362 H 0 0 0 0 0 0 | |
| 83568 6.1841 -1.0323 1.1607 H 0 0 0 0 0 0 | |
| 83569 1 2 2 0 0 0 | |
| 83570 1 6 1 0 0 0 | |
| 83571 2 3 1 0 0 0 | |
| 83572 2 12 1 0 0 0 | |
| 83573 3 4 2 0 0 0 | |
| 83574 4 5 1 0 0 0 | |
| 83575 4 7 1 0 0 0 | |
| 83576 5 6 2 0 0 0 | |
| 83577 5 10 1 0 0 0 | |
| 83578 6 11 1 0 0 0 | |
| 83579 7 8 2 0 0 0 | |
| 83580 8 9 1 0 0 0 | |
| 83581 8 14 1 0 0 0 | |
| 83582 9 10 2 0 0 0 | |
| 83583 9 13 1 0 0 0 | |
| 83584 10 23 1 0 0 0 | |
| 83585 11 24 1 0 0 0 | |
| 83586 11 25 1 0 0 0 | |
| 83587 12 26 1 0 0 0 | |
| 83588 12 27 1 0 0 0 | |
| 83589 13 16 1 0 0 0 | |
| 83590 13 28 1 0 0 0 | |
| 83591 13 29 1 0 0 0 | |
| 83592 14 15 2 0 0 0 | |
| 83593 14 17 1 0 0 0 | |
| 83594 15 16 1 0 0 0 | |
| 83595 15 20 1 0 0 0 | |
| 83596 16 30 1 0 0 0 | |
| 83597 16 31 1 0 0 0 | |
| 83598 17 18 2 0 0 0 | |
| 83599 17 32 1 0 0 0 | |
| 83600 18 19 1 0 0 0 | |
| 83601 18 33 1 0 0 0 | |
| 83602 19 20 2 0 0 0 | |
| 83603 19 34 1 0 0 0 | |
| 83604 20 21 1 0 0 0 | |
| 83605 21 22 1 0 0 0 | |
| 83606 22 35 1 0 0 0 | |
| 83607 22 36 1 0 0 0 | |
| 83608 22 37 1 0 0 0 | |
| 83609 M END | |
| 83610 > <Name> | |
| 83611 51-9 | |
| 83612 | |
| 83613 > <Family> | |
| 83614 misc | |
| 83615 | |
| 83616 > <PC_uM> | |
| 83617 8.600000 | |
| 83618 | |
| 83619 > <TG_uM> | |
| 83620 0.150000 | |
| 83621 | |
| 83622 > <RL_uM> | |
| 83623 0.600000 | |
| 83624 | |
| 83625 > <set> | |
| 83626 0 | |
| 83627 | |
| 83628 $$$$ | |
| 83629 51-8 | |
| 83630 Cerius2 12180216033D 1 1.00000 | |
| 83631 Structure written by MMmdl. | |
| 83632 37 40 0 0 0 0 0 0 0 0999 V2000 | |
| 83633 -4.4276 1.4179 -0.7291 N 0 0 0 0 0 0 | |
| 83634 -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 | |
| 83635 -3.0741 -0.5114 -0.7139 N 0 0 0 0 0 0 | |
| 83636 -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 | |
| 83637 -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 | |
| 83638 -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 | |
| 83639 -0.8270 -0.4112 -0.4641 N 0 0 0 0 0 0 | |
| 83640 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 | |
| 83641 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 | |
| 83642 -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 | |
| 83643 -3.5608 3.5342 -0.4800 N 0 0 0 0 0 0 | |
| 83644 -5.3542 -0.6735 -0.9970 N 0 0 0 0 0 0 | |
| 83645 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 | |
| 83646 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 | |
| 83647 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 | |
| 83648 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 | |
| 83649 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 | |
| 83650 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 | |
| 83651 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 | |
| 83652 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 | |
| 83653 5.2722 -2.4665 -0.0597 O 0 0 0 0 0 0 | |
| 83654 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 | |
| 83655 -0.8710 3.4128 -0.1741 H 0 0 0 0 0 0 | |
| 83656 -3.0102 4.0933 0.1639 H 0 0 0 0 0 0 | |
| 83657 -4.5337 3.8170 -0.5565 H 0 0 0 0 0 0 | |
| 83658 -5.2594 -1.6763 -1.0613 H 0 0 0 0 0 0 | |
| 83659 -6.2624 -0.2395 -1.0722 H 0 0 0 0 0 0 | |
| 83660 1.7235 2.4540 1.1863 H 0 0 0 0 0 0 | |
| 83661 1.5717 3.4164 -0.2895 H 0 0 0 0 0 0 | |
| 83662 3.7556 2.1420 -0.0491 H 0 0 0 0 0 0 | |
| 83663 2.8975 1.8841 -1.5756 H 0 0 0 0 0 0 | |
| 83664 0.6807 -2.4345 -0.1518 H 0 0 0 0 0 0 | |
| 83665 2.7616 -3.6582 -0.0296 H 0 0 0 0 0 0 | |
| 83666 4.9738 0.0289 -0.2586 H 0 0 0 0 0 0 | |
| 83667 6.3746 -4.1822 0.0925 H 0 0 0 0 0 0 | |
| 83668 4.8769 -4.3657 -0.8298 H 0 0 0 0 0 0 | |
| 83669 4.8414 -4.2290 0.9730 H 0 0 0 0 0 0 | |
| 83670 1 2 2 0 0 0 | |
| 83671 1 6 1 0 0 0 | |
| 83672 2 3 1 0 0 0 | |
| 83673 2 12 1 0 0 0 | |
| 83674 3 4 2 0 0 0 | |
| 83675 4 5 1 0 0 0 | |
| 83676 4 7 1 0 0 0 | |
| 83677 5 6 2 0 0 0 | |
| 83678 5 10 1 0 0 0 | |
| 83679 6 11 1 0 0 0 | |
| 83680 7 8 2 0 0 0 | |
| 83681 8 9 1 0 0 0 | |
| 83682 8 14 1 0 0 0 | |
| 83683 9 10 2 0 0 0 | |
| 83684 9 13 1 0 0 0 | |
| 83685 10 23 1 0 0 0 | |
| 83686 11 24 1 0 0 0 | |
| 83687 11 25 1 0 0 0 | |
| 83688 12 26 1 0 0 0 | |
| 83689 12 27 1 0 0 0 | |
| 83690 13 16 1 0 0 0 | |
| 83691 13 28 1 0 0 0 | |
| 83692 13 29 1 0 0 0 | |
| 83693 14 15 2 0 0 0 | |
| 83694 14 17 1 0 0 0 | |
| 83695 15 16 1 0 0 0 | |
| 83696 15 20 1 0 0 0 | |
| 83697 16 30 1 0 0 0 | |
| 83698 16 31 1 0 0 0 | |
| 83699 17 18 2 0 0 0 | |
| 83700 17 32 1 0 0 0 | |
| 83701 18 19 1 0 0 0 | |
| 83702 18 33 1 0 0 0 | |
| 83703 19 20 2 0 0 0 | |
| 83704 19 21 1 0 0 0 | |
| 83705 20 34 1 0 0 0 | |
| 83706 21 22 1 0 0 0 | |
| 83707 22 35 1 0 0 0 | |
| 83708 22 36 1 0 0 0 | |
| 83709 22 37 1 0 0 0 | |
| 83710 M END | |
| 83711 > <Name> | |
| 83712 51-8 | |
| 83713 | |
| 83714 > <Family> | |
| 83715 misc | |
| 83716 | |
| 83717 > <PC_uM> | |
| 83718 6.700000 | |
| 83719 | |
| 83720 > <TG_uM> | |
| 83721 0.110000 | |
| 83722 | |
| 83723 > <RL_uM> | |
| 83724 0.240000 | |
| 83725 | |
| 83726 > <set> | |
| 83727 0 | |
| 83728 | |
| 83729 $$$$ | |
| 83730 51-10 | |
| 83731 Cerius2 12180216033D 1 1.00000 | |
| 83732 Structure written by MMmdl. | |
| 83733 31 34 0 0 0 0 0 0 0 0999 V2000 | |
| 83734 -3.8182 1.1593 -0.3373 N 0 0 0 0 0 0 | |
| 83735 -3.6574 -0.1579 -0.4396 C 0 0 0 0 0 0 | |
| 83736 -2.4851 -0.7832 -0.3797 N 0 0 0 0 0 0 | |
| 83737 -1.3966 -0.0513 -0.1955 C 0 0 0 0 0 0 | |
| 83738 -1.4457 1.3296 -0.0761 C 0 0 0 0 0 0 | |
| 83739 -2.7154 1.8998 -0.1766 C 0 0 0 0 0 0 | |
| 83740 -0.2396 -0.7139 -0.1253 N 0 0 0 0 0 0 | |
| 83741 0.9371 -0.0677 0.0724 C 0 0 0 0 0 0 | |
| 83742 0.9679 1.3317 0.2110 C 0 0 0 0 0 0 | |
| 83743 -0.2393 2.0268 0.1354 C 0 0 0 0 0 0 | |
| 83744 -2.9283 3.2602 -0.0460 N 0 0 0 0 0 0 | |
| 83745 -4.7720 -0.9182 -0.6173 N 0 0 0 0 0 0 | |
| 83746 2.1745 2.0117 0.4190 C 0 0 0 0 0 0 | |
| 83747 2.1593 -0.7733 0.1469 C 0 0 0 0 0 0 | |
| 83748 3.3804 -0.0815 0.3572 C 0 0 0 0 0 0 | |
| 83749 3.3718 1.3086 0.4913 C 0 0 0 0 0 0 | |
| 83750 2.2165 -2.1785 0.0173 C 0 0 0 0 0 0 | |
| 83751 3.4257 -2.8740 0.0913 C 0 0 0 0 0 0 | |
| 83752 4.6115 -2.1808 0.2975 C 0 0 0 0 0 0 | |
| 83753 4.5892 -0.7931 0.4297 C 0 0 0 0 0 0 | |
| 83754 -0.2502 3.1095 0.2446 H 0 0 0 0 0 0 | |
| 83755 -2.2567 3.8989 -0.4601 H 0 0 0 0 0 0 | |
| 83756 -3.8966 3.5556 -0.1316 H 0 0 0 0 0 0 | |
| 83757 -4.6892 -1.9209 -0.6979 H 0 0 0 0 0 0 | |
| 83758 -5.6773 -0.4741 -0.6656 H 0 0 0 0 0 0 | |
| 83759 2.1923 3.0958 0.5261 H 0 0 0 0 0 0 | |
| 83760 4.2978 1.8595 0.6534 H 0 0 0 0 0 0 | |
| 83761 1.3023 -2.7503 -0.1454 H 0 0 0 0 0 0 | |
| 83762 3.4371 -3.9576 -0.0126 H 0 0 0 0 0 0 | |
| 83763 5.5561 -2.7186 0.3559 H 0 0 0 0 0 0 | |
| 83764 5.5309 -0.2684 0.5909 H 0 0 0 0 0 0 | |
| 83765 1 2 2 0 0 0 | |
| 83766 1 6 1 0 0 0 | |
| 83767 2 3 1 0 0 0 | |
| 83768 2 12 1 0 0 0 | |
| 83769 3 4 2 0 0 0 | |
| 83770 4 5 1 0 0 0 | |
| 83771 4 7 1 0 0 0 | |
| 83772 5 6 2 0 0 0 | |
| 83773 5 10 1 0 0 0 | |
| 83774 6 11 1 0 0 0 | |
| 83775 7 8 2 0 0 0 | |
| 83776 8 9 1 0 0 0 | |
| 83777 8 14 1 0 0 0 | |
| 83778 9 10 2 0 0 0 | |
| 83779 9 13 1 0 0 0 | |
| 83780 10 21 1 0 0 0 | |
| 83781 11 22 1 0 0 0 | |
| 83782 11 23 1 0 0 0 | |
| 83783 12 24 1 0 0 0 | |
| 83784 12 25 1 0 0 0 | |
| 83785 13 16 2 0 0 0 | |
| 83786 13 26 1 0 0 0 | |
| 83787 14 15 2 0 0 0 | |
| 83788 14 17 1 0 0 0 | |
| 83789 15 16 1 0 0 0 | |
| 83790 15 20 1 0 0 0 | |
| 83791 16 27 1 0 0 0 | |
| 83792 17 18 2 0 0 0 | |
| 83793 17 28 1 0 0 0 | |
| 83794 18 19 1 0 0 0 | |
| 83795 18 29 1 0 0 0 | |
| 83796 19 20 2 0 0 0 | |
| 83797 19 30 1 0 0 0 | |
| 83798 20 31 1 0 0 0 | |
| 83799 M END | |
| 83800 > <Name> | |
| 83801 51-10 | |
| 83802 | |
| 83803 > <Family> | |
| 83804 misc | |
| 83805 | |
| 83806 > <PC_uM> | |
| 83807 >0.4 | |
| 83808 | |
| 83809 > <TG_uM> | |
| 83810 0.460000 | |
| 83811 | |
| 83812 > <RL_uM> | |
| 83813 2.400000 | |
| 83814 | |
| 83815 > <set> | |
| 83816 0 | |
| 83817 | |
| 83818 $$$$ | |
| 83819 46-210057 | |
| 83820 Cerius2 12180216033D 1 1.00000 | |
| 83821 Structure written by MMmdl. | |
| 83822 39 40 0 0 0 0 0 0 0 0999 V2000 | |
| 83823 -2.8284 1.2604 3.3541 N 0 0 0 0 0 0 | |
| 83824 -3.3955 0.5713 2.3605 C 0 0 0 0 0 0 | |
| 83825 -2.7309 -0.2154 1.5116 N 0 0 0 0 0 0 | |
| 83826 -1.3931 -0.3178 1.6803 C 0 0 0 0 0 0 | |
| 83827 -0.7313 0.3607 2.6834 C 0 0 0 0 0 0 | |
| 83828 -1.4984 1.1631 3.4943 C 0 0 0 0 0 0 | |
| 83829 -0.2665 0.2739 -1.2642 C 0 0 0 0 0 0 | |
| 83830 0.2828 -0.4834 -0.2178 C 0 0 0 0 0 0 | |
| 83831 1.6783 -0.5254 -0.0902 C 0 0 0 0 0 0 | |
| 83832 2.4961 0.2194 -0.9566 C 0 0 0 0 0 0 | |
| 83833 1.9388 0.9519 -2.0165 C 0 0 0 0 0 0 | |
| 83834 0.5504 0.9772 -2.1574 C 0 0 0 0 0 0 | |
| 83835 -0.9276 1.8480 4.5468 N 0 0 0 0 0 0 | |
| 83836 -4.7431 0.6724 2.2021 N 0 0 0 0 0 0 | |
| 83837 2.8258 1.6039 -2.8335 O 0 0 0 0 0 0 | |
| 83838 2.2831 2.2818 -3.9652 C 0 0 0 0 0 0 | |
| 83839 2.2308 -1.2525 0.9358 O 0 0 0 0 0 0 | |
| 83840 2.7540 -2.4925 0.4421 C 0 0 0 0 0 0 | |
| 83841 -0.6386 -1.2208 0.7310 C 0 0 0 0 0 0 | |
| 83842 3.8646 0.1924 -0.8111 O 0 0 0 0 0 0 | |
| 83843 4.2687 1.1510 0.1733 C 0 0 0 0 0 0 | |
| 83844 0.3381 0.2663 2.8272 H 0 0 0 0 0 0 | |
| 83845 -1.3481 0.3205 -1.3942 H 0 0 0 0 0 0 | |
| 83846 0.0624 1.5420 -2.9475 H 0 0 0 0 0 0 | |
| 83847 0.0083 2.2253 4.4316 H 0 0 0 0 0 0 | |
| 83848 -1.5604 2.4228 5.0949 H 0 0 0 0 0 0 | |
| 83849 -5.1972 0.1572 1.4626 H 0 0 0 0 0 0 | |
| 83850 -5.2778 1.2590 2.8250 H 0 0 0 0 0 0 | |
| 83851 3.1194 2.6902 -4.5405 H 0 0 0 0 0 0 | |
| 83852 1.6515 3.1195 -3.6519 H 0 0 0 0 0 0 | |
| 83853 1.7367 1.5911 -4.6162 H 0 0 0 0 0 0 | |
| 83854 2.9877 -3.1204 1.3068 H 0 0 0 0 0 0 | |
| 83855 3.6786 -2.3337 -0.1215 H 0 0 0 0 0 0 | |
| 83856 2.0183 -3.0230 -0.1733 H 0 0 0 0 0 0 | |
| 83857 -1.3546 -1.7999 0.1320 H 0 0 0 0 0 0 | |
| 83858 -0.0955 -1.9685 1.3200 H 0 0 0 0 0 0 | |
| 83859 5.3622 1.1855 0.1766 H 0 0 0 0 0 0 | |
| 83860 3.9368 0.8516 1.1729 H 0 0 0 0 0 0 | |
| 83861 3.8982 2.1539 -0.0672 H 0 0 0 0 0 0 | |
| 83862 1 2 2 0 0 0 | |
| 83863 1 6 1 0 0 0 | |
| 83864 2 3 1 0 0 0 | |
| 83865 2 14 1 0 0 0 | |
| 83866 3 4 2 0 0 0 | |
| 83867 4 5 1 0 0 0 | |
| 83868 4 19 1 0 0 0 | |
| 83869 5 6 2 0 0 0 | |
| 83870 5 22 1 0 0 0 | |
| 83871 6 13 1 0 0 0 | |
| 83872 7 8 2 0 0 0 | |
| 83873 7 12 1 0 0 0 | |
| 83874 7 23 1 0 0 0 | |
| 83875 8 9 1 0 0 0 | |
| 83876 8 19 1 0 0 0 | |
| 83877 9 10 2 0 0 0 | |
| 83878 9 17 1 0 0 0 | |
| 83879 10 11 1 0 0 0 | |
| 83880 10 20 1 0 0 0 | |
| 83881 11 12 2 0 0 0 | |
| 83882 11 15 1 0 0 0 | |
| 83883 12 24 1 0 0 0 | |
| 83884 13 25 1 0 0 0 | |
| 83885 13 26 1 0 0 0 | |
| 83886 14 27 1 0 0 0 | |
| 83887 14 28 1 0 0 0 | |
| 83888 15 16 1 0 0 0 | |
| 83889 16 29 1 0 0 0 | |
| 83890 16 30 1 0 0 0 | |
| 83891 16 31 1 0 0 0 | |
| 83892 17 18 1 0 0 0 | |
| 83893 18 32 1 0 0 0 | |
| 83894 18 33 1 0 0 0 | |
| 83895 18 34 1 0 0 0 | |
| 83896 19 35 1 0 0 0 | |
| 83897 19 36 1 0 0 0 | |
| 83898 20 21 1 0 0 0 | |
| 83899 21 37 1 0 0 0 | |
| 83900 21 38 1 0 0 0 | |
| 83901 21 39 1 0 0 0 | |
| 83902 M END | |
| 83903 > <Name> | |
| 83904 46-210057 | |
| 83905 | |
| 83906 > <Family> | |
| 83907 misc | |
| 83908 | |
| 83909 > <PC_uM> | |
| 83910 >30 | |
| 83911 | |
| 83912 > <TG_uM> | |
| 83913 N/A | |
| 83914 | |
| 83915 > <RL_uM> | |
| 83916 N/A | |
| 83917 | |
| 83918 > <set> | |
| 83919 2 | |
| 83920 | |
| 83921 $$$$ |