Mercurial > repos > bgruening > ctb_im_cluster_butina
view test-data/dhfr_3d.sdf @ 1:65316a9205f5 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 11:33:10 -0400 |
| parents | ad2b25cca758 |
| children |
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1-pyrimethamine Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 30 31 0 0 0 0 0 0 0 0999 V2000 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > <Name> 1-pyrimethamine > <Family> A > <PC_uM> 3.7 > <TG_uM> 0.39 > <RL_uM> 2.3 > <set> 1 $$$$ 1-3062 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 30 31 0 0 0 0 0 0 0 0999 V2000 -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > <Name> 1-3062 > <Family> A > <PC_uM> 1.08 > <TG_uM> 0.094 > <RL_uM> 0.19 > <set> 0 $$$$ 1-7364 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 27 28 0 0 0 0 0 0 0 0999 V2000 -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 1.4941 -0.2567 1.9774 H 0 0 0 0 0 0 2.6846 2.4775 -1.9943 H 0 0 0 0 0 0 0.5366 1.2869 -1.9351 H 0 0 0 0 0 0 -4.0319 -3.2493 -0.1933 H 0 0 0 0 0 0 -4.8246 -1.8151 0.4297 H 0 0 0 0 0 0 -0.8692 2.0105 1.3833 H 0 0 0 0 0 0 -2.5755 1.9387 1.2133 H 0 0 0 0 0 0 1.3884 -2.5051 -0.0727 H 0 0 0 0 0 0 1.0654 -1.9276 -1.7346 H 0 0 0 0 0 0 0.3231 -3.4194 -1.1462 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > <Name> 1-7364 > <Family> A > <PC_uM> 1.68 > <TG_uM> 3.7 > <RL_uM> 0.32 > <set> 1 $$$$ 1-115194 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 34 35 0 0 0 0 0 0 0 0999 V2000 -2.8219 1.2481 0.3730 N 0 0 0 0 0 0 -2.8031 -0.0796 0.2653 C 0 0 0 0 0 0 -1.6963 -0.8044 0.1166 N 0 0 0 0 0 0 -0.5088 -0.1451 0.0663 C 0 0 0 0 0 0 -0.4221 1.2434 0.1730 C 0 0 0 0 0 0 -1.6433 1.8950 0.3426 C 0 0 0 0 0 0 0.8570 1.9657 0.1122 C 0 0 0 0 0 0 1.6036 2.2045 1.2779 C 0 0 0 0 0 0 2.8253 2.8861 1.2204 C 0 0 0 0 0 0 3.3156 3.3387 -0.0086 C 0 0 0 0 0 0 2.5810 3.1082 -1.1734 C 0 0 0 0 0 0 1.3612 2.4280 -1.1128 C 0 0 0 0 0 0 -3.9914 -0.7400 0.3078 N 0 0 0 0 0 0 -1.7332 3.2733 0.4165 N 0 0 0 0 0 0 4.8159 4.1852 -0.1528 Cl 0 0 0 0 0 0 3.6803 3.1336 2.7035 Cl 0 0 0 0 0 0 0.7490 -0.9816 -0.1165 C 0 0 0 0 0 0 0.4478 -2.3854 -0.2155 O 0 0 0 0 0 0 1.2558 -4.6175 -0.4815 C 0 0 0 0 0 0 1.6414 -3.1554 -0.3803 C 0 0 0 0 0 0 1.2285 1.8568 2.2397 H 0 0 0 0 0 0 2.9483 3.4559 -2.1367 H 0 0 0 0 0 0 0.8035 2.2640 -2.0348 H 0 0 0 0 0 0 -4.0063 -1.7457 0.2265 H 0 0 0 0 0 0 -4.8493 -0.2203 0.4179 H 0 0 0 0 0 0 -0.9896 3.7879 0.8758 H 0 0 0 0 0 0 -2.6677 3.6472 0.5473 H 0 0 0 0 0 0 1.4085 -0.8287 0.7453 H 0 0 0 0 0 0 1.2553 -0.6711 -1.0375 H 0 0 0 0 0 0 2.1412 -5.2470 -0.6067 H 0 0 0 0 0 0 0.5830 -4.7808 -1.3299 H 0 0 0 0 0 0 0.7183 -4.9377 0.4172 H 0 0 0 0 0 0 2.3012 -3.0026 0.4807 H 0 0 0 0 0 0 2.1600 -2.8425 -1.2932 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > <Name> 1-115194 > <Family> A > <PC_uM> 12.7 > <TG_uM> 0.08 > <RL_uM> 0.093 > <set> 1 $$$$ 1-118203 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 40 42 0 0 0 0 0 0 0 0999 V2000 -3.0859 1.5420 1.8148 N 0 0 0 0 0 0 -3.0422 0.2476 1.5018 C 0 0 0 0 0 0 -1.9487 -0.3865 1.0827 N 0 0 0 0 0 0 -0.8032 0.3352 0.9690 C 0 0 0 0 0 0 -0.7461 1.6973 1.2682 C 0 0 0 0 0 0 -1.9470 2.2501 1.7112 C 0 0 0 0 0 0 0.4884 2.4840 1.1352 C 0 0 0 0 0 0 1.2990 2.7369 2.2541 C 0 0 0 0 0 0 2.4831 3.4690 2.1284 C 0 0 0 0 0 0 2.8682 3.9532 0.8809 C 0 0 0 0 0 0 2.0795 3.7123 -0.2409 C 0 0 0 0 0 0 0.8935 2.9830 -0.1135 C 0 0 0 0 0 0 -4.1871 -0.4766 1.6170 N 0 0 0 0 0 0 -2.0684 3.5974 2.0022 N 0 0 0 0 0 0 4.3289 4.8498 0.7247 Cl 0 0 0 0 0 0 0.4437 -0.3947 0.4888 C 0 0 0 0 0 0 0.1967 -1.8011 0.3372 O 0 0 0 0 0 0 1.2523 -2.5723 -0.0677 C 0 0 0 0 0 0 0.9736 -3.9402 -0.1572 C 0 0 0 0 0 0 1.9590 -4.8480 -0.5574 C 0 0 0 0 0 0 3.2378 -4.3786 -0.8726 C 0 0 0 0 0 0 3.5274 -3.0106 -0.7901 C 0 0 0 0 0 0 2.5324 -2.1107 -0.3857 C 0 0 0 0 0 0 4.2800 -5.3236 -1.2916 N 0 3 0 0 0 0 4.0374 -6.5432 -1.2121 O 0 0 0 0 0 0 5.3610 -4.8662 -1.7082 O 0 5 0 0 0 0 1.0137 2.3616 3.2369 H 0 0 0 0 0 0 3.0958 3.6516 3.0082 H 0 0 0 0 0 0 2.3776 4.0832 -1.2187 H 0 0 0 0 0 0 0.2867 2.8057 -1.0009 H 0 0 0 0 0 0 -4.1795 -1.4600 1.3886 H 0 0 0 0 0 0 -5.0308 -0.0333 1.9497 H 0 0 0 0 0 0 -2.9816 3.9014 2.3242 H 0 0 0 0 0 0 -1.2771 4.0797 2.4150 H 0 0 0 0 0 0 1.2357 -0.2524 1.2337 H 0 0 0 0 0 0 0.7336 0.0249 -0.4811 H 0 0 0 0 0 0 -0.0225 -4.3080 0.0862 H 0 0 0 0 0 0 1.7099 -5.9049 -0.6182 H 0 0 0 0 0 0 4.5164 -2.6262 -1.0326 H 0 0 0 0 0 0 2.7987 -1.0581 -0.3340 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > <Name> 1-118203 > <Family> A > <PC_uM> 85.1 > <TG_uM> 1.37 > <RL_uM> 42.5 > <set> 2 $$$$ 1-125357 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 41 43 0 0 0 0 0 0 0 0999 V2000 -2.7222 2.5877 0.3440 N 0 0 0 0 0 0 -2.6442 1.2986 0.6661 C 0 0 0 0 0 0 -1.5101 0.6062 0.7179 N 0 0 0 0 0 0 -0.3602 1.2576 0.4211 C 0 0 0 0 0 0 -0.3262 2.6083 0.0766 C 0 0 0 0 0 0 -1.5759 3.2294 0.0552 C 0 0 0 0 0 0 0.9125 3.3402 -0.2324 C 0 0 0 0 0 0 1.7040 3.8776 0.7970 C 0 0 0 0 0 0 2.8850 4.5714 0.5066 C 0 0 0 0 0 0 3.2881 4.7380 -0.8221 C 0 0 0 0 0 0 2.5084 4.2100 -1.8531 C 0 0 0 0 0 0 1.3304 3.5163 -1.5604 C 0 0 0 0 0 0 -3.7999 0.6447 0.9634 N 0 0 0 0 0 0 -1.7143 4.5818 -0.2629 N 0 0 0 0 0 0 4.7337 5.5825 -1.2532 Cl 0 0 0 0 0 0 3.8010 5.1957 1.8345 Cl 0 0 0 0 0 0 0.8599 0.4203 0.4772 C 0 0 0 0 0 0 0.8921 -0.8592 0.8916 C 0 0 0 0 0 0 2.1400 -1.6974 0.9329 C 0 0 0 0 0 0 2.0282 -2.9337 0.0697 C 0 0 0 0 0 0 2.2494 -2.8573 -1.3133 C 0 0 0 0 0 0 2.1281 -3.9948 -2.1135 C 0 0 0 0 0 0 1.7815 -5.2176 -1.5411 C 0 0 0 0 0 0 1.5533 -5.3045 -0.1690 C 0 0 0 0 0 0 1.6732 -4.1681 0.6332 C 0 0 0 0 0 0 1.3968 3.7526 1.8346 H 0 0 0 0 0 0 2.8090 4.3323 -2.8917 H 0 0 0 0 0 0 0.7402 3.1123 -2.3826 H 0 0 0 0 0 0 -3.7705 -0.3325 1.2130 H 0 0 0 0 0 0 -4.6781 1.1403 0.9328 H 0 0 0 0 0 0 -1.3963 4.8113 -1.2035 H 0 0 0 0 0 0 -1.2433 5.2019 0.3945 H 0 0 0 0 0 0 1.7863 0.8853 0.1499 H 0 0 0 0 0 0 -0.0183 -1.3510 1.2316 H 0 0 0 0 0 0 2.3338 -1.9887 1.9728 H 0 0 0 0 0 0 3.0195 -1.1218 0.6165 H 0 0 0 0 0 0 2.5148 -1.9068 -1.7748 H 0 0 0 0 0 0 2.3011 -3.9260 -3.1861 H 0 0 0 0 0 0 1.6847 -6.1034 -2.1664 H 0 0 0 0 0 0 1.2781 -6.2585 0.2772 H 0 0 0 0 0 0 1.4851 -4.2515 1.7032 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > <Name> 1-125357 > <Family> A > <PC_uM> 0.5 > <TG_uM> 0.056 > <RL_uM> 0.088 > <set> 1 $$$$ 1-125358 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 38 40 0 0 0 0 0 0 0 0999 V2000 -3.4666 1.2652 0.4012 N 0 0 0 0 0 0 -3.5649 -0.0619 0.3380 C 0 0 0 0 0 0 -2.5424 -0.8797 0.0949 N 0 0 0 0 0 0 -1.3195 -0.3184 -0.0943 C 0 0 0 0 0 0 -1.1092 1.0606 -0.0482 C 0 0 0 0 0 0 -2.2561 1.8150 0.1947 C 0 0 0 0 0 0 0.2160 1.6713 -0.2356 C 0 0 0 0 0 0 0.7437 1.8696 -1.5221 C 0 0 0 0 0 0 2.0186 2.4215 -1.6973 C 0 0 0 0 0 0 2.7806 2.7894 -0.5838 C 0 0 0 0 0 0 2.2618 2.6084 0.6992 C 0 0 0 0 0 0 0.9896 2.0556 0.8707 C 0 0 0 0 0 0 -4.7886 -0.6218 0.5340 N 0 0 0 0 0 0 -2.2154 3.1927 0.3109 N 0 0 0 0 0 0 4.3628 3.4705 -0.7277 Cl 0 0 0 0 0 0 -0.1821 -1.2891 -0.3443 C 0 0 0 0 0 0 0.6900 -1.2890 0.7923 O 0 0 0 0 0 0 1.9317 -1.8295 0.6036 C 0 0 0 0 0 0 2.8823 -1.4740 1.5643 C 0 0 0 0 0 0 4.1883 -1.9600 1.4833 C 0 0 0 0 0 0 4.5478 -2.8137 0.4433 C 0 0 0 0 0 0 3.6000 -3.1830 -0.5100 C 0 0 0 0 0 0 2.2919 -2.6955 -0.4296 C 0 0 0 0 0 0 2.5953 2.6171 -3.3163 Cl 0 0 0 0 0 0 0.1582 1.5860 -2.3956 H 0 0 0 0 0 0 2.8412 2.8908 1.5756 H 0 0 0 0 0 0 0.6074 1.9170 1.8820 H 0 0 0 0 0 0 -4.8925 -1.6247 0.4925 H 0 0 0 0 0 0 -5.5848 -0.0307 0.7211 H 0 0 0 0 0 0 -1.5621 3.7118 -0.2659 H 0 0 0 0 0 0 -3.1068 3.6476 0.4791 H 0 0 0 0 0 0 0.3391 -0.9994 -1.2648 H 0 0 0 0 0 0 -0.5914 -2.2982 -0.4768 H 0 0 0 0 0 0 2.6100 -0.8059 2.3796 H 0 0 0 0 0 0 4.9237 -1.6720 2.2322 H 0 0 0 0 0 0 5.5651 -3.1955 0.3773 H 0 0 0 0 0 0 3.8783 -3.8571 -1.3186 H 0 0 0 0 0 0 1.5798 -3.0211 -1.1831 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > <Name> 1-125358 > <Family> A > <PC_uM> 13.5 > <TG_uM> 0.11 > <RL_uM> 1.28 > <set> 1 $$$$ 1-125359 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 44 47 0 0 0 0 0 0 0 0999 V2000 -4.0047 1.3055 0.7921 N 0 0 0 0 0 0 -4.0763 -0.0218 0.8803 C 0 0 0 0 0 0 -3.0995 -0.8516 0.5194 N 0 0 0 0 0 0 -1.9539 -0.3030 0.0364 C 0 0 0 0 0 0 -1.7763 1.0755 -0.0949 C 0 0 0 0 0 0 -2.8744 1.8411 0.2961 C 0 0 0 0 0 0 -0.5300 1.6761 -0.5976 C 0 0 0 0 0 0 -0.2277 1.6761 -1.9694 C 0 0 0 0 0 0 0.9785 2.2105 -2.4393 C 0 0 0 0 0 0 1.8964 2.7625 -1.5406 C 0 0 0 0 0 0 1.5992 2.7861 -0.1775 C 0 0 0 0 0 0 0.3947 2.2506 0.2879 C 0 0 0 0 0 0 -5.2210 -0.5688 1.3700 N 0 0 0 0 0 0 -2.8525 3.2237 0.2644 N 0 0 0 0 0 0 3.4075 3.4287 -2.0507 Cl 0 0 0 0 0 0 -0.8631 -1.2875 -0.3370 C 0 0 0 0 0 0 1.2753 2.1508 -4.1424 Cl 0 0 0 0 0 0 1.4241 -1.6816 0.2335 C 0 0 0 0 0 0 1.5963 -2.6069 -0.8017 C 0 0 0 0 0 0 2.8736 -3.0396 -1.1514 C 0 0 0 0 0 0 3.9873 -2.5610 -0.4650 C 0 0 0 0 0 0 3.8412 -1.6509 0.5911 C 0 0 0 0 0 0 2.5471 -1.2063 0.9595 C 0 0 0 0 0 0 4.9675 -1.1796 1.2863 C 0 0 0 0 0 0 4.8330 -0.2786 2.3422 C 0 0 0 0 0 0 3.5702 0.1606 2.7195 C 0 0 0 0 0 0 2.4416 -0.2994 2.0379 C 0 0 0 0 0 0 0.1953 -1.2040 0.6248 O 0 0 0 0 0 0 -0.9353 1.2484 -2.6783 H 0 0 0 0 0 0 2.3012 3.2131 0.5354 H 0 0 0 0 0 0 0.1873 2.2746 1.3576 H 0 0 0 0 0 0 -5.3027 -1.5714 1.4486 H 0 0 0 0 0 0 -5.9804 0.0319 1.6542 H 0 0 0 0 0 0 -2.3420 3.6862 -0.4801 H 0 0 0 0 0 0 -3.7063 3.6849 0.5611 H 0 0 0 0 0 0 -0.5206 -1.0713 -1.3558 H 0 0 0 0 0 0 -1.2736 -2.3045 -0.3187 H 0 0 0 0 0 0 0.7547 -3.0205 -1.3511 H 0 0 0 0 0 0 3.0022 -3.7566 -1.9606 H 0 0 0 0 0 0 4.9757 -2.9138 -0.7590 H 0 0 0 0 0 0 5.9670 -1.5142 1.0089 H 0 0 0 0 0 0 5.7157 0.0772 2.8703 H 0 0 0 0 0 0 3.4592 0.8618 3.5444 H 0 0 0 0 0 0 1.4645 0.0607 2.3582 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 28 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > <Name> 1-125359 > <Family> A > <PC_uM> 3.9 > <TG_uM> 0.054 > <RL_uM> 0.113 > <set> 0 $$$$ 1-125850 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 44 47 0 0 0 0 0 0 0 0999 V2000 -4.3312 1.7534 -0.1287 N 0 0 0 0 0 0 -4.2220 0.4273 -0.0762 C 0 0 0 0 0 0 -3.0704 -0.2264 0.0481 N 0 0 0 0 0 0 -1.9371 0.5103 0.1331 C 0 0 0 0 0 0 -1.9367 1.9045 0.0835 C 0 0 0 0 0 0 -3.1994 2.4766 -0.0668 C 0 0 0 0 0 0 -0.7140 2.7192 0.1699 C 0 0 0 0 0 0 0.0972 2.9205 -0.9598 C 0 0 0 0 0 0 1.2686 3.6824 -0.8752 C 0 0 0 0 0 0 1.6419 4.2564 0.3442 C 0 0 0 0 0 0 0.8412 4.0668 1.4723 C 0 0 0 0 0 0 -0.3274 3.3048 1.3852 C 0 0 0 0 0 0 -5.3636 -0.3090 -0.1513 N 0 0 0 0 0 0 -3.3858 3.8477 -0.0925 N 0 0 0 0 0 0 3.0746 5.2076 0.5208 Cl 0 0 0 0 0 0 -0.6932 -0.2763 0.3002 C 0 0 0 0 0 0 2.2112 3.8731 -2.3129 Cl 0 0 0 0 0 0 1.8720 -1.9154 -0.0131 C 0 0 0 0 0 0 0.6142 -2.3959 0.3809 C 0 0 0 0 0 0 0.5249 -3.6903 0.9041 C 0 0 0 0 0 0 1.6685 -4.4808 1.0559 C 0 0 0 0 0 0 2.9287 -3.9977 0.6765 C 0 0 0 0 0 0 3.0328 -2.6975 0.1334 C 0 0 0 0 0 0 4.0866 -4.7797 0.8198 C 0 0 0 0 0 0 5.3330 -4.2850 0.4321 C 0 0 0 0 0 0 5.4372 -3.0044 -0.1028 C 0 0 0 0 0 0 4.2949 -2.2156 -0.2523 C 0 0 0 0 0 0 -0.6229 -1.6165 0.2110 C 0 0 0 0 0 0 -0.1861 2.4768 -1.9132 H 0 0 0 0 0 0 1.1174 4.5083 2.4275 H 0 0 0 0 0 0 -0.9375 3.1704 2.2784 H 0 0 0 0 0 0 -5.3119 -1.3158 -0.1074 H 0 0 0 0 0 0 -6.2547 0.1563 -0.2386 H 0 0 0 0 0 0 -2.6806 4.4275 -0.5347 H 0 0 0 0 0 0 -4.3442 4.1595 -0.2116 H 0 0 0 0 0 0 0.2045 0.2936 0.5197 H 0 0 0 0 0 0 1.9594 -0.9224 -0.4522 H 0 0 0 0 0 0 -0.4381 -4.1000 1.2075 H 0 0 0 0 0 0 1.5631 -5.4818 1.4727 H 0 0 0 0 0 0 4.0259 -5.7855 1.2346 H 0 0 0 0 0 0 6.2226 -4.9017 0.5477 H 0 0 0 0 0 0 6.4089 -2.6173 -0.4051 H 0 0 0 0 0 0 4.3988 -1.2161 -0.6737 H 0 0 0 0 0 0 -1.5196 -2.2034 0.0161 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 28 2 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > <Name> 1-125850 > <Family> A > <PC_uM> 12.8 > <TG_uM> 0.86 > <RL_uM> 2.06 > <set> 2 $$$$ 1-211797 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 28 29 0 0 0 0 0 0 0 0999 V2000 -2.7833 -0.3549 0.9982 N 0 0 0 0 0 0 -2.7624 -1.6436 0.6633 C 0 0 0 0 0 0 -1.6580 -2.3182 0.3452 N 0 0 0 0 0 0 -0.4768 -1.6447 0.3620 C 0 0 0 0 0 0 -0.3924 -0.2936 0.7001 C 0 0 0 0 0 0 -1.6102 0.3028 1.0304 C 0 0 0 0 0 0 0.8766 0.4483 0.7186 C 0 0 0 0 0 0 1.6965 0.4385 1.8596 C 0 0 0 0 0 0 2.9055 1.1405 1.8778 C 0 0 0 0 0 0 3.3047 1.8619 0.7555 C 0 0 0 0 0 0 2.5044 1.8881 -0.3838 C 0 0 0 0 0 0 1.2954 1.1859 -0.4008 C 0 0 0 0 0 0 -3.9428 -2.3180 0.6400 N 0 0 0 0 0 0 -1.7055 1.6461 1.3463 N 0 0 0 0 0 0 4.7928 2.7263 0.7773 Cl 0 0 0 0 0 0 0.7374 -2.4563 -0.0343 C 0 0 0 0 0 0 1.1010 -2.2638 -1.4469 C 0 0 0 0 0 0 1.3971 -2.1221 -2.5645 N 0 0 0 0 0 0 1.3981 -0.1180 2.7477 H 0 0 0 0 0 0 3.5250 1.1181 2.7714 H 0 0 0 0 0 0 2.8092 2.4518 -1.2624 H 0 0 0 0 0 0 0.6787 1.2211 -1.2986 H 0 0 0 0 0 0 -3.9556 -3.2954 0.3893 H 0 0 0 0 0 0 -4.7984 -1.8371 0.8748 H 0 0 0 0 0 0 -0.9414 2.0828 1.8514 H 0 0 0 0 0 0 -2.6343 1.9800 1.5821 H 0 0 0 0 0 0 0.5181 -3.5185 0.1336 H 0 0 0 0 0 0 1.5851 -2.2271 0.6199 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 3 0 0 0 M END > <Name> 1-211797 > <Family> A > <PC_uM> 490 > <TG_uM> >100 > <RL_uM> 188 > <set> 1 $$$$ 1-211804 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 27 28 0 0 0 0 0 0 0 0999 V2000 -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 1.4196 -0.0561 2.0745 H 0 0 0 0 0 0 3.5549 1.1635 2.0418 H 0 0 0 0 0 0 2.7237 2.5405 -1.9551 H 0 0 0 0 0 0 0.5844 1.3257 -1.9363 H 0 0 0 0 0 0 -4.0559 -3.1467 -0.1708 H 0 0 0 0 0 0 -4.8561 -1.6907 0.3859 H 0 0 0 0 0 0 -0.9134 2.1532 1.3139 H 0 0 0 0 0 0 -2.6155 2.0754 1.1050 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M END > <Name> 1-211804 > <Family> A > <PC_uM> >42 > <TG_uM> >42 > <RL_uM> >42 > <set> 2 $$$$ 1-212329 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 41 43 0 0 0 0 0 0 0 0999 V2000 -3.1980 1.4047 1.7629 N 0 0 0 0 0 0 -3.0628 0.1100 1.4767 C 0 0 0 0 0 0 -1.9199 -0.4608 1.1030 N 0 0 0 0 0 0 -0.8197 0.3383 1.0036 C 0 0 0 0 0 0 -0.8568 1.7037 1.2830 C 0 0 0 0 0 0 -2.1036 2.1832 1.6809 C 0 0 0 0 0 0 0.3262 2.5678 1.1695 C 0 0 0 0 0 0 1.1944 2.7425 2.2598 C 0 0 0 0 0 0 2.3266 3.5551 2.1488 C 0 0 0 0 0 0 2.6002 4.2015 0.9460 C 0 0 0 0 0 0 1.7508 4.0426 -0.1461 C 0 0 0 0 0 0 0.6186 3.2300 -0.0340 C 0 0 0 0 0 0 -4.1645 -0.6821 1.5699 N 0 0 0 0 0 0 -2.3207 3.5227 1.9492 N 0 0 0 0 0 0 3.9941 5.2016 0.8086 Cl 0 0 0 0 0 0 0.4806 -0.3275 0.5618 C 0 0 0 0 0 0 0.2886 -1.7552 0.3211 N 0 0 0 0 0 0 1.2655 -2.6317 -0.0882 C 0 0 0 0 0 0 0.9303 -3.9804 -0.2791 C 0 0 0 0 0 0 1.8800 -4.9224 -0.6952 C 0 0 0 0 0 0 3.1958 -4.5149 -0.9277 C 0 0 0 0 0 0 3.5562 -3.1768 -0.7449 C 0 0 0 0 0 0 2.5914 -2.2487 -0.3279 C 0 0 0 0 0 0 4.2003 -5.4923 -1.3641 N 0 3 0 0 0 0 3.8450 -6.6763 -1.5203 O 0 0 0 0 0 0 5.3653 -5.0962 -1.5599 O 0 5 0 0 0 0 0.9947 2.2449 3.2086 H 0 0 0 0 0 0 2.9857 3.6763 3.0054 H 0 0 0 0 0 0 1.9582 4.5461 -1.0875 H 0 0 0 0 0 0 -0.0376 3.1188 -0.8968 H 0 0 0 0 0 0 -4.0915 -1.6657 1.3573 H 0 0 0 0 0 0 -5.0471 -0.2806 1.8489 H 0 0 0 0 0 0 -3.2610 3.7682 2.2415 H 0 0 0 0 0 0 -1.5743 4.0610 2.3764 H 0 0 0 0 0 0 1.2302 -0.1926 1.3495 H 0 0 0 0 0 0 0.8242 0.1509 -0.3623 H 0 0 0 0 0 0 -0.6645 -2.0856 0.4818 H 0 0 0 0 0 0 -0.0912 -4.3166 -0.1026 H 0 0 0 0 0 0 1.5721 -5.9567 -0.8294 H 0 0 0 0 0 0 4.5737 -2.8343 -0.9191 H 0 0 0 0 0 0 2.9069 -1.2155 -0.1957 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > <Name> 1-212329 > <Family> A > <PC_uM> 17.000000 > <TG_uM> 1.490000 > <RL_uM> 1.060000 > <set> 1 $$$$ 1-302325 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 32 33 0 0 0 0 0 0 0 0999 V2000 -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 3.6984 1.3936 1.7679 N 0 3 0 0 0 0 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 3.4952 2.1556 2.7299 O 0 5 0 0 0 0 -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 1.2929 0.3079 1.8711 H 0 0 0 0 0 0 2.2900 2.4957 -2.4871 H 0 0 0 0 0 0 0.1192 1.4040 -2.1381 H 0 0 0 0 0 0 -4.5135 -2.6410 0.3802 H 0 0 0 0 0 0 -5.1767 -1.1277 0.9672 H 0 0 0 0 0 0 -0.9714 2.5334 1.2788 H 0 0 0 0 0 0 -2.6868 2.5411 1.2666 H 0 0 0 0 0 0 0.5912 -4.0974 -1.4347 H 0 0 0 0 0 0 -1.0731 -3.6010 -1.7797 H 0 0 0 0 0 0 -0.6023 -4.0459 -0.1276 H 0 0 0 0 0 0 0.9592 -2.1016 -0.0496 H 0 0 0 0 0 0 0.4865 -1.6560 -1.7009 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > <Name> 1-302325 > <Family> A > <PC_uM> 0.850000 > <TG_uM> 0.013000 > <RL_uM> 0.015000 > <set> 1 $$$$ 1-319947 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 32 33 0 0 0 0 0 0 0 0999 V2000 -3.5373 -0.3767 1.1921 N 0 0 0 0 0 0 -3.5010 -1.6681 0.8705 C 0 0 0 0 0 0 -2.4098 -2.3217 0.4733 N 0 0 0 0 0 0 -1.2557 -1.6196 0.3890 C 0 0 0 0 0 0 -1.1799 -0.2635 0.7018 C 0 0 0 0 0 0 -2.3846 0.3054 1.1181 C 0 0 0 0 0 0 0.0597 0.5195 0.6047 C 0 0 0 0 0 0 1.0179 0.4793 1.6323 C 0 0 0 0 0 0 2.2073 1.2196 1.5556 C 0 0 0 0 0 0 2.4179 2.0417 0.4352 C 0 0 0 0 0 0 1.4732 2.0980 -0.5912 C 0 0 0 0 0 0 0.3031 1.3408 -0.5058 C 0 0 0 0 0 0 -4.6634 -2.3752 0.9494 N 0 0 0 0 0 0 -2.4910 1.6523 1.4280 N 0 0 0 0 0 0 3.8387 3.0138 0.2872 Cl 0 0 0 0 0 0 0.0292 -2.3698 -1.6326 C 0 0 0 0 0 0 -0.0741 -2.4125 -0.1155 C 0 0 0 0 0 0 3.1114 1.1404 2.6320 N 0 0 0 0 0 0 4.0831 0.3998 2.3803 N 0 3 0 0 0 0 4.9672 -0.2855 2.1583 N 0 5 0 0 0 0 0.8391 -0.1375 2.5125 H 0 0 0 0 0 0 1.6371 2.7348 -1.4574 H 0 0 0 0 0 0 -0.4295 1.4025 -1.3103 H 0 0 0 0 0 0 -4.6413 -3.3466 0.6956 H 0 0 0 0 0 0 -5.4941 -1.8880 1.2336 H 0 0 0 0 0 0 -1.7166 2.1048 1.8908 H 0 0 0 0 0 0 -3.4270 1.9236 1.7022 H 0 0 0 0 0 0 0.8763 -2.9751 -1.9706 H 0 0 0 0 0 0 0.1768 -1.3488 -1.9977 H 0 0 0 0 0 0 -0.8781 -2.7649 -2.1023 H 0 0 0 0 0 0 -0.1909 -3.4564 0.2023 H 0 0 0 0 0 0 0.8605 -2.0696 0.3392 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 2 0 0 0 M CHG 2 19 1 20 -1 M END > <Name> 1-319947 > <Family> A > <PC_uM> 1.330000 > <TG_uM> 0.690000 > <RL_uM> 0.330000 > <set> 2 $$$$ 1-319949 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -4.1839 -1.5055 -1.1301 N 0 0 0 0 0 0 -4.2213 -2.7456 -0.6454 C 0 0 0 0 0 0 -3.1696 -3.3833 -0.1335 N 0 0 0 0 0 0 -1.9843 -2.7228 -0.1020 C 0 0 0 0 0 0 -1.8372 -1.4223 -0.5827 C 0 0 0 0 0 0 -3.0021 -0.8629 -1.1109 C 0 0 0 0 0 0 -0.5619 -0.6922 -0.5461 C 0 0 0 0 0 0 0.3906 -0.8518 -1.5587 C 0 0 0 0 0 0 1.6078 -0.1453 -1.5032 C 0 0 0 0 0 0 1.9360 0.7341 -0.4557 C 0 0 0 0 0 0 0.9496 0.8890 0.5359 C 0 0 0 0 0 0 -0.2696 0.1957 0.4959 C 0 0 0 0 0 0 -5.4099 -3.4062 -0.6718 N 0 0 0 0 0 0 -3.0391 0.4338 -1.5918 N 0 0 0 0 0 0 3.1228 1.4369 -0.2957 N 0 0 0 0 0 0 -0.7666 -3.2727 2.0295 C 0 0 0 0 0 0 -0.8467 -3.4943 0.5261 C 0 0 0 0 0 0 2.4855 -0.3129 -2.6419 N 0 3 0 0 0 0 3.0556 -1.4117 -2.7698 O 0 0 0 0 0 0 2.5946 0.6383 -3.4364 O 0 5 0 0 0 0 4.4296 0.8107 -0.5209 C 0 0 0 0 0 0 5.4652 1.4236 0.4211 C 0 0 0 0 0 0 5.4927 2.9455 0.3049 C 0 0 0 0 0 0 4.1014 3.5280 0.5396 C 0 0 0 0 0 0 3.0671 2.9033 -0.3945 C 0 0 0 0 0 0 0.1856 -1.5144 -2.3988 H 0 0 0 0 0 0 1.1358 1.5496 1.3831 H 0 0 0 0 0 0 -0.9893 0.3560 1.2988 H 0 0 0 0 0 0 -5.4662 -4.3465 -0.3100 H 0 0 0 0 0 0 -6.2268 -2.9518 -1.0519 H 0 0 0 0 0 0 -3.9326 0.7410 -1.9621 H 0 0 0 0 0 0 -2.2204 0.8045 -2.0615 H 0 0 0 0 0 0 0.0482 -3.8665 2.4557 H 0 0 0 0 0 0 -1.6978 -3.5719 2.5227 H 0 0 0 0 0 0 -0.5825 -2.2222 2.2737 H 0 0 0 0 0 0 0.1098 -3.2482 0.0540 H 0 0 0 0 0 0 -1.0029 -4.5636 0.3345 H 0 0 0 0 0 0 4.7435 0.9584 -1.5606 H 0 0 0 0 0 0 4.3844 -0.2679 -0.3286 H 0 0 0 0 0 0 6.4570 1.0151 0.1977 H 0 0 0 0 0 0 5.2271 1.1458 1.4557 H 0 0 0 0 0 0 5.8501 3.2332 -0.6912 H 0 0 0 0 0 0 6.1972 3.3611 1.0339 H 0 0 0 0 0 0 4.1236 4.6138 0.3949 H 0 0 0 0 0 0 3.8069 3.3473 1.5811 H 0 0 0 0 0 0 2.0776 3.2966 -0.1325 H 0 0 0 0 0 0 3.2654 3.2004 -1.4319 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 2 18 1 20 -1 M END > <Name> 1-319949 > <Family> A > <PC_uM> 5.050000 > <TG_uM> 0.430000 > <RL_uM> 0.900000 > <set> 1 $$$$ 1-330463 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 31 32 0 0 0 0 0 0 0 0999 V2000 -3.0705 0.2108 0.6587 N 0 0 0 0 0 0 -3.1463 -1.0845 0.3580 C 0 0 0 0 0 0 -2.1156 -1.8210 -0.0549 N 0 0 0 0 0 0 -0.9110 -1.2124 -0.1804 C 0 0 0 0 0 0 -0.7244 0.1394 0.1136 C 0 0 0 0 0 0 -1.8698 0.8067 0.5503 C 0 0 0 0 0 0 0.5753 0.8151 -0.0323 C 0 0 0 0 0 0 1.4703 0.9073 1.0485 C 0 0 0 0 0 0 2.7025 1.5570 0.8862 C 0 0 0 0 0 0 3.0641 2.1166 -0.3334 C 0 0 0 0 0 0 2.1830 2.0311 -1.4132 C 0 0 0 0 0 0 0.9490 1.3870 -1.2615 C 0 0 0 0 0 0 -4.3544 -1.6982 0.4771 N 0 0 0 0 0 0 -1.8663 2.1613 0.8309 N 0 0 0 0 0 0 4.5753 2.9170 -0.5515 Cl 0 0 0 0 0 0 -0.1082 -3.5329 -0.9130 C 0 0 0 0 0 0 0.2409 -2.0687 -0.6698 C 0 0 0 0 0 0 3.5772 1.6454 1.9589 N 0 3 0 0 0 0 4.2616 1.7097 2.8125 N 0 0 0 0 0 0 1.2100 0.4765 2.0144 H 0 0 0 0 0 0 2.4435 2.4635 -2.3772 H 0 0 0 0 0 0 0.2746 1.3364 -2.1167 H 0 0 0 0 0 0 -4.4394 -2.6788 0.2552 H 0 0 0 0 0 0 -5.1563 -1.1693 0.7859 H 0 0 0 0 0 0 -1.0407 2.5747 1.2493 H 0 0 0 0 0 0 -2.7516 2.5464 1.1446 H 0 0 0 0 0 0 0.7761 -4.0779 -1.2586 H 0 0 0 0 0 0 -0.8862 -3.6350 -1.6771 H 0 0 0 0 0 0 -0.4638 -4.0143 0.0042 H 0 0 0 0 0 0 1.0490 -2.0311 0.0703 H 0 0 0 0 0 0 0.6198 -1.6476 -1.6083 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 3 0 0 0 M CHG 1 18 1 M END > <Name> 1-330463 > <Family> A > <PC_uM> 0.190000 > <TG_uM> 0.023000 > <RL_uM> 0.032000 > <set> 1 $$$$ 1-330465 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 40 41 0 0 0 0 0 0 0 0999 V2000 -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 0.5931 -0.8457 1.7277 H 0 0 0 0 0 0 1.1245 2.7532 -1.6493 H 0 0 0 0 0 0 -1.1041 1.8100 -1.2195 H 0 0 0 0 0 0 -5.7622 -2.5416 0.8223 H 0 0 0 0 0 0 -6.1001 -1.2047 1.9053 H 0 0 0 0 0 0 -1.4264 1.8155 2.3478 H 0 0 0 0 0 0 -3.1031 1.9826 2.6736 H 0 0 0 0 0 0 -1.0272 -2.2805 -3.1626 H 0 0 0 0 0 0 -1.3193 -0.6245 -2.6089 H 0 0 0 0 0 0 -2.6697 -1.7574 -2.7520 H 0 0 0 0 0 0 -1.6707 -3.1897 -0.9614 H 0 0 0 0 0 0 -0.3230 -2.0938 -0.7906 H 0 0 0 0 0 0 5.9659 -1.5334 3.2007 H 0 0 0 0 0 0 4.7866 -0.2148 3.2130 H 0 0 0 0 0 0 6.0297 -0.2892 1.9193 H 0 0 0 0 0 0 5.4362 -3.5221 2.0073 H 0 0 0 0 0 0 5.7828 -2.7023 0.4518 H 0 0 0 0 0 0 4.2032 -3.4985 0.7241 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > <Name> 1-330465 > <Family> A > <PC_uM> 2.800000 > <TG_uM> 0.310000 > <RL_uM> 18.900000 > <set> 0 $$$$ 1-372950 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 41 42 0 0 0 0 0 0 0 0999 V2000 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 0.5922 -1.6897 0.0818 H 0 0 0 0 0 0 1.0968 2.9908 -1.4961 H 0 0 0 0 0 0 -1.1515 2.0286 -1.2447 H 0 0 0 0 0 0 -5.9206 -2.6438 -0.7641 H 0 0 0 0 0 0 -6.0729 -1.8888 0.8111 H 0 0 0 0 0 0 -1.1779 0.5178 1.9968 H 0 0 0 0 0 0 -2.8062 0.5772 2.5357 H 0 0 0 0 0 0 -1.5206 -0.8364 -4.7355 H 0 0 0 0 0 0 -1.6481 0.4297 -3.5049 H 0 0 0 0 0 0 -3.0831 -0.4910 -3.9745 H 0 0 0 0 0 0 -2.0482 -2.5824 -3.0738 H 0 0 0 0 0 0 -0.6156 -1.7074 -2.5963 H 0 0 0 0 0 0 3.1325 -0.1112 1.8472 H 0 0 0 0 0 0 6.2466 -2.8582 1.2919 H 0 0 0 0 0 0 5.4668 -2.2576 -0.1713 H 0 0 0 0 0 0 4.6398 -3.4628 0.8443 H 0 0 0 0 0 0 6.0882 -1.5696 3.1677 H 0 0 0 0 0 0 4.4649 -2.1378 3.6215 H 0 0 0 0 0 0 4.7909 -0.4023 3.4206 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > <Name> 1-372950 > <Family> A > <PC_uM> 10.600000 > <TG_uM> 1.600000 > <RL_uM> 3.500000 > <set> 1 $$$$ 1-372955 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 45 47 0 0 0 0 0 0 0 0999 V2000 -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 0.1989 -1.3790 -2.4114 H 0 0 0 0 0 0 2.2879 -0.1548 -2.2648 H 0 0 0 0 0 0 1.0354 1.5244 1.5078 H 0 0 0 0 0 0 -1.0749 0.3229 1.3377 H 0 0 0 0 0 0 -5.4633 -4.3591 -0.5826 H 0 0 0 0 0 0 -6.2322 -2.9383 -1.2638 H 0 0 0 0 0 0 -2.2612 0.9201 -2.0022 H 0 0 0 0 0 0 -3.9762 0.8291 -1.9469 H 0 0 0 0 0 0 -0.0008 -3.9476 2.2959 H 0 0 0 0 0 0 -1.7513 -3.6780 2.3501 H 0 0 0 0 0 0 -0.6498 -2.3040 2.1875 H 0 0 0 0 0 0 0.0893 -3.2071 -0.0700 H 0 0 0 0 0 0 -1.0099 -4.5486 0.1259 H 0 0 0 0 0 0 4.1866 1.4275 -2.0322 H 0 0 0 0 0 0 4.2933 -0.0299 -1.0229 H 0 0 0 0 0 0 6.3851 1.3011 -0.9386 H 0 0 0 0 0 0 5.6381 1.0769 0.6430 H 0 0 0 0 0 0 5.4805 3.5900 -1.0917 H 0 0 0 0 0 0 6.3783 3.4047 0.4162 H 0 0 0 0 0 0 4.1909 4.5647 0.7694 H 0 0 0 0 0 0 4.3022 3.0585 1.6809 H 0 0 0 0 0 0 2.1156 3.2349 0.6329 H 0 0 0 0 0 0 2.8146 3.4821 -0.9646 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 18 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > <Name> 1-372955 > <Family> A > <PC_uM> 12.000000 > <TG_uM> 67.600000 > <RL_uM> 0.940000 > <set> 2 $$$$ 1-382035 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 52 0 0 0 0 0 0 0 0999 V2000 -4.3933 -0.7509 1.8654 N 0 0 0 0 0 0 -5.0289 -1.3380 0.8524 C 0 0 0 0 0 0 -4.5754 -1.3736 -0.4002 N 0 0 0 0 0 0 -3.3918 -0.7673 -0.6629 C 0 0 0 0 0 0 -2.6452 -0.1296 0.3290 C 0 0 0 0 0 0 -3.2087 -0.1701 1.6048 C 0 0 0 0 0 0 -1.3604 0.5329 0.0556 C 0 0 0 0 0 0 -0.1606 -0.2103 0.0388 C 0 0 0 0 0 0 1.0870 0.3857 -0.2253 C 0 0 0 0 0 0 1.0801 1.7693 -0.4753 C 0 0 0 0 0 0 -0.0912 2.5367 -0.4649 C 0 0 0 0 0 0 -1.3083 1.9122 -0.1986 C 0 0 0 0 0 0 -6.2205 -1.9410 1.1105 N 0 0 0 0 0 0 -2.6151 0.4537 2.6877 N 0 0 0 0 0 0 -3.8510 -1.4904 -3.0777 C 0 0 0 0 0 0 -2.9022 -0.8097 -2.0975 C 0 0 0 0 0 0 2.2573 -0.3863 -0.2697 N 0 0 0 0 0 0 2.5556 -0.9313 -1.6000 C 0 0 0 0 0 0 2.5086 -1.2735 0.8814 C 0 0 0 0 0 0 3.9924 -1.5018 1.0828 C 0 0 0 0 0 0 4.5460 -2.7824 0.9349 C 0 0 0 0 0 0 5.9136 -2.9898 1.1262 C 0 0 0 0 0 0 6.7415 -1.9220 1.4686 C 0 0 0 0 0 0 6.2037 -0.6454 1.6209 C 0 0 0 0 0 0 4.8368 -0.4357 1.4299 C 0 0 0 0 0 0 2.3234 2.4668 -0.7226 N 0 3 0 0 0 0 2.6256 2.6998 -1.9075 O 0 0 0 0 0 0 2.9899 2.8277 0.2646 O 0 5 0 0 0 0 -0.2121 -1.2839 0.2207 H 0 0 0 0 0 0 -0.0613 3.6071 -0.6551 H 0 0 0 0 0 0 -2.2198 2.5091 -0.1873 H 0 0 0 0 0 0 -6.7219 -2.3949 0.3619 H 0 0 0 0 0 0 -6.5933 -1.9322 2.0482 H 0 0 0 0 0 0 -1.6025 0.4719 2.7443 H 0 0 0 0 0 0 -3.1014 0.3569 3.5731 H 0 0 0 0 0 0 -3.4250 -1.4744 -4.0862 H 0 0 0 0 0 0 -4.8196 -0.9805 -3.1125 H 0 0 0 0 0 0 -4.0241 -2.5362 -2.8024 H 0 0 0 0 0 0 -1.9431 -1.3397 -2.1274 H 0 0 0 0 0 0 -2.7343 0.2164 -2.4453 H 0 0 0 0 0 0 1.8597 -1.7388 -1.8541 H 0 0 0 0 0 0 3.5736 -1.3314 -1.6398 H 0 0 0 0 0 0 2.4877 -0.1580 -2.3731 H 0 0 0 0 0 0 1.9867 -2.2289 0.7421 H 0 0 0 0 0 0 2.1205 -0.8297 1.8085 H 0 0 0 0 0 0 3.9148 -3.6289 0.6667 H 0 0 0 0 0 0 6.3339 -3.9871 1.0072 H 0 0 0 0 0 0 7.8077 -2.0851 1.6164 H 0 0 0 0 0 0 6.8496 0.1894 1.8877 H 0 0 0 0 0 0 4.4277 0.5671 1.5487 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > <Name> 1-382035 > <Family> A > <PC_uM> 1.600000 > <TG_uM> 0.091000 > <RL_uM> 0.003200 > <set> 1 $$$$ 1-382036 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 52 0 0 0 0 0 0 0 0999 V2000 -4.4282 -0.6396 1.8623 N 0 0 0 0 0 0 -5.0368 -1.2863 0.8693 C 0 0 0 0 0 0 -4.5593 -1.3788 -0.3711 N 0 0 0 0 0 0 -3.3783 -0.7710 -0.6422 C 0 0 0 0 0 0 -2.6567 -0.0762 0.3299 C 0 0 0 0 0 0 -3.2457 -0.0573 1.5948 C 0 0 0 0 0 0 -1.3722 0.5824 0.0466 C 0 0 0 0 0 0 -0.1725 -0.1515 0.0504 C 0 0 0 0 0 0 1.0649 0.4526 -0.2372 C 0 0 0 0 0 0 1.0954 1.8430 -0.5094 C 0 0 0 0 0 0 -0.0991 2.5687 -0.5392 C 0 0 0 0 0 0 -1.3184 1.9495 -0.2531 C 0 0 0 0 0 0 -6.2249 -1.8925 1.1355 N 0 0 0 0 0 0 -2.6829 0.6292 2.6555 N 0 0 0 0 0 0 -3.8024 -1.5895 -3.0326 C 0 0 0 0 0 0 -2.8622 -0.8807 -2.0640 C 0 0 0 0 0 0 2.2572 -0.2977 -0.2774 N 0 0 0 0 0 0 2.6286 -0.7264 -1.6290 C 0 0 0 0 0 0 2.4843 -1.2538 0.8169 C 0 0 0 0 0 0 3.9636 -1.4764 1.0610 C 0 0 0 0 0 0 4.5291 -2.7519 0.9109 C 0 0 0 0 0 0 5.8895 -2.9565 1.1506 C 0 0 0 0 0 0 6.6977 -1.8915 1.5451 C 0 0 0 0 0 0 6.1480 -0.6204 1.7012 C 0 0 0 0 0 0 4.7884 -0.4135 1.4622 C 0 0 0 0 0 0 2.2904 2.4725 -0.8502 N 0 0 0 0 0 0 -0.2138 -1.2200 0.2567 H 0 0 0 0 0 0 -0.0888 3.6299 -0.7802 H 0 0 0 0 0 0 -2.2302 2.5454 -0.2723 H 0 0 0 0 0 0 -6.7039 -2.3937 0.4024 H 0 0 0 0 0 0 -6.6132 -1.8464 2.0657 H 0 0 0 0 0 0 -1.6718 0.6704 2.7271 H 0 0 0 0 0 0 -3.1844 0.5712 3.5357 H 0 0 0 0 0 0 -3.3607 -1.6162 -4.0340 H 0 0 0 0 0 0 -4.7653 -1.0725 -3.1022 H 0 0 0 0 0 0 -3.9903 -2.6225 -2.7208 H 0 0 0 0 0 0 -1.9101 -1.4238 -2.0523 H 0 0 0 0 0 0 -2.6744 0.1270 -2.4526 H 0 0 0 0 0 0 1.9664 -1.5281 -1.9748 H 0 0 0 0 0 0 3.6568 -1.1012 -1.6514 H 0 0 0 0 0 0 2.5772 0.0981 -2.3487 H 0 0 0 0 0 0 1.9851 -2.2051 0.5934 H 0 0 0 0 0 0 2.0577 -0.8803 1.7577 H 0 0 0 0 0 0 3.9125 -3.5962 0.6046 H 0 0 0 0 0 0 6.3190 -3.9497 1.0298 H 0 0 0 0 0 0 7.7579 -2.0530 1.7320 H 0 0 0 0 0 0 6.7787 0.2117 2.0092 H 0 0 0 0 0 0 4.3675 0.5841 1.5853 H 0 0 0 0 0 0 2.3637 3.4848 -0.8489 H 0 0 0 0 0 0 3.1441 1.9456 -0.6745 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > <Name> 1-382036 > <Family> A > <PC_uM> 3.600000 > <TG_uM> 0.015000 > <RL_uM> 0.022000 > <set> 2 $$$$ 1-382042 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 55 0 0 0 0 0 0 0 0999 V2000 -4.6808 -0.8982 1.3863 N 0 0 0 0 0 0 -5.1151 -1.6515 0.3772 C 0 0 0 0 0 0 -4.4796 -1.7888 -0.7856 N 0 0 0 0 0 0 -3.3113 -1.1171 -0.9495 C 0 0 0 0 0 0 -2.7674 -0.3048 0.0447 C 0 0 0 0 0 0 -3.5139 -0.2492 1.2226 C 0 0 0 0 0 0 -1.4994 0.4225 -0.1188 C 0 0 0 0 0 0 -0.2749 -0.1986 0.2057 C 0 0 0 0 0 0 0.9639 0.4510 0.0409 C 0 0 0 0 0 0 0.9253 1.7585 -0.4707 C 0 0 0 0 0 0 -0.2737 2.4116 -0.7845 C 0 0 0 0 0 0 -1.4821 1.7392 -0.6035 C 0 0 0 0 0 0 -6.2827 -2.3290 0.5457 N 0 0 0 0 0 0 -3.1349 0.5417 2.2935 N 0 0 0 0 0 0 -3.1709 -0.3055 -3.3285 C 0 0 0 0 0 0 -2.6569 -1.3019 -2.2994 C 0 0 0 0 0 0 2.1647 -0.2094 0.3648 N 0 0 0 0 0 0 2.4956 -1.2972 -0.5809 C 0 0 0 0 0 0 3.9676 -1.6576 -0.5636 C 0 0 0 0 0 0 4.9570 -0.6838 -0.7642 C 0 0 0 0 0 0 6.3086 -1.0346 -0.7785 C 0 0 0 0 0 0 6.6870 -2.3638 -0.5990 C 0 0 0 0 0 0 5.7151 -3.3431 -0.4052 C 0 0 0 0 0 0 4.3632 -2.9932 -0.3903 C 0 0 0 0 0 0 2.1546 2.4840 -0.7035 N 0 3 0 0 0 0 2.7959 2.2162 -1.7352 O 0 0 0 0 0 0 2.4679 3.3649 0.1183 O 0 5 0 0 0 0 2.6528 0.7879 2.5788 C 0 0 0 0 0 0 2.3695 -0.4904 1.8016 C 0 0 0 0 0 0 -0.2910 -1.2199 0.5883 H 0 0 0 0 0 0 -0.2727 3.4281 -1.1706 H 0 0 0 0 0 0 -2.4135 2.2480 -0.8502 H 0 0 0 0 0 0 -6.6235 -2.9276 -0.1916 H 0 0 0 0 0 0 -6.7722 -2.2676 1.4255 H 0 0 0 0 0 0 -2.1465 0.6460 2.4942 H 0 0 0 0 0 0 -3.7424 0.4997 3.1050 H 0 0 0 0 0 0 -2.6884 -0.4802 -4.2959 H 0 0 0 0 0 0 -2.9626 0.7257 -3.0291 H 0 0 0 0 0 0 -4.2532 -0.4027 -3.4669 H 0 0 0 0 0 0 -2.8710 -2.3176 -2.6557 H 0 0 0 0 0 0 -1.5660 -1.2411 -2.2255 H 0 0 0 0 0 0 2.2524 -0.9995 -1.6104 H 0 0 0 0 0 0 1.8863 -2.1796 -0.3489 H 0 0 0 0 0 0 4.6765 0.3582 -0.9093 H 0 0 0 0 0 0 7.0670 -0.2688 -0.9332 H 0 0 0 0 0 0 7.7407 -2.6377 -0.6115 H 0 0 0 0 0 0 6.0093 -4.3827 -0.2693 H 0 0 0 0 0 0 3.6188 -3.7750 -0.2435 H 0 0 0 0 0 0 2.8786 0.5527 3.6237 H 0 0 0 0 0 0 1.7940 1.4660 2.5681 H 0 0 0 0 0 0 3.5107 1.3203 2.1545 H 0 0 0 0 0 0 3.2308 -1.1534 1.9383 H 0 0 0 0 0 0 1.5071 -1.0145 2.2311 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 1-382042 > <Family> A > <PC_uM> 5.700000 > <TG_uM> 0.170000 > <RL_uM> 0.079000 > <set> 0 $$$$ 1-382046 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 45 47 0 0 0 0 0 0 0 0999 V2000 -3.6604 0.7626 1.2211 N 0 0 0 0 0 0 -3.9226 -0.4543 0.7466 C 0 0 0 0 0 0 -3.0716 -1.1772 0.0196 N 0 0 0 0 0 0 -1.8622 -0.6347 -0.2646 C 0 0 0 0 0 0 -1.4861 0.6297 0.1931 C 0 0 0 0 0 0 -2.4493 1.2858 0.9600 C 0 0 0 0 0 0 -0.1735 1.2236 -0.1057 C 0 0 0 0 0 0 0.9740 0.8178 0.6034 C 0 0 0 0 0 0 2.2523 1.3383 0.3168 C 0 0 0 0 0 0 2.3382 2.3083 -0.6954 C 0 0 0 0 0 0 1.2131 2.7364 -1.4109 C 0 0 0 0 0 0 -0.0363 2.1901 -1.1142 C 0 0 0 0 0 0 -5.1396 -0.9969 1.0205 N 0 0 0 0 0 0 -2.2485 2.5625 1.4543 N 0 0 0 0 0 0 -1.5314 -2.7367 -1.6916 C 0 0 0 0 0 0 -0.9131 -1.4768 -1.0961 C 0 0 0 0 0 0 3.4449 0.8026 1.0814 C 0 0 0 0 0 0 3.6075 2.9219 -1.0408 N 0 3 0 0 0 0 4.1188 2.6105 -2.1309 O 0 0 0 0 0 0 4.0961 3.7289 -0.2301 O 0 5 0 0 0 0 3.7864 -0.6317 0.7321 C 0 0 0 0 0 0 4.4135 -0.9420 -0.4837 C 0 0 0 0 0 0 4.7119 -2.2666 -0.8092 C 0 0 0 0 0 0 4.3881 -3.2939 0.0750 C 0 0 0 0 0 0 3.7662 -2.9982 1.2863 C 0 0 0 0 0 0 3.4662 -1.6746 1.6140 C 0 0 0 0 0 0 0.8713 0.0659 1.3879 H 0 0 0 0 0 0 1.2997 3.4878 -2.1929 H 0 0 0 0 0 0 -0.9072 2.5243 -1.6773 H 0 0 0 0 0 0 -5.3645 -1.9174 0.6736 H 0 0 0 0 0 0 -5.8083 -0.4754 1.5674 H 0 0 0 0 0 0 -1.3137 2.8280 1.7456 H 0 0 0 0 0 0 -3.0066 2.9447 2.0101 H 0 0 0 0 0 0 -0.7870 -3.2748 -2.2871 H 0 0 0 0 0 0 -2.3759 -2.4935 -2.3451 H 0 0 0 0 0 0 -1.8883 -3.4147 -0.9090 H 0 0 0 0 0 0 -0.0644 -1.7723 -0.4684 H 0 0 0 0 0 0 -0.5286 -0.8708 -1.9249 H 0 0 0 0 0 0 3.2320 0.8882 2.1556 H 0 0 0 0 0 0 4.3418 1.4125 0.9305 H 0 0 0 0 0 0 4.6747 -0.1539 -1.1884 H 0 0 0 0 0 0 5.1982 -2.4968 -1.7556 H 0 0 0 0 0 0 4.6211 -4.3261 -0.1801 H 0 0 0 0 0 0 3.5130 -3.7999 1.9779 H 0 0 0 0 0 0 2.9773 -1.4630 2.5643 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M CHG 2 18 1 20 -1 M END > <Name> 1-382046 > <Family> A > <PC_uM> 1.030000 > <TG_uM> 0.019000 > <RL_uM> 0.025000 > <set> 2 $$$$ 1-400654 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 42 43 0 0 0 0 0 0 0 0999 V2000 -2.3776 0.5436 -0.7441 N 0 0 0 0 0 0 -2.3579 -0.7721 -0.5593 C 0 0 0 0 0 0 -1.3035 -1.5030 -0.2057 N 0 0 0 0 0 0 -0.1108 -0.8612 -0.1407 C 0 0 0 0 0 0 0.0153 0.5088 -0.3732 C 0 0 0 0 0 0 -1.1906 1.1606 -0.6473 C 0 0 0 0 0 0 1.3035 1.2113 -0.3167 C 0 0 0 0 0 0 2.1274 1.2872 -1.4522 C 0 0 0 0 0 0 3.3542 1.9552 -1.4022 C 0 0 0 0 0 0 3.7674 2.5558 -0.2157 C 0 0 0 0 0 0 2.9627 2.4961 0.9196 C 0 0 0 0 0 0 1.7360 1.8278 0.8687 C 0 0 0 0 0 0 5.2799 3.3742 -0.1515 Cl 0 0 0 0 0 0 1.1902 -1.8707 1.7524 C 0 0 0 0 0 0 1.0602 -1.7370 0.2426 C 0 0 0 0 0 0 -3.6219 -1.3556 -0.4919 N 0 0 0 0 0 0 -3.8072 -2.8484 -1.2027 S 0 0 0 0 0 0 -2.9214 -2.9757 -2.3488 O 0 0 0 0 0 0 -5.2404 -3.0199 -1.4077 O 0 0 0 0 0 0 -3.3163 -3.9824 0.0834 C 0 0 0 0 0 0 -1.2096 2.5476 -0.9877 N 0 0 0 0 0 0 -2.4545 3.5249 -0.4371 S 0 0 0 0 0 0 -3.7326 3.0381 -0.9309 O 0 0 0 0 0 0 -2.0629 4.8903 -0.7618 O 0 0 0 0 0 0 -2.3810 3.3315 1.3360 C 0 0 0 0 0 0 1.8196 0.8218 -2.3884 H 0 0 0 0 0 0 3.9773 1.9991 -2.2927 H 0 0 0 0 0 0 3.2810 2.9631 1.8490 H 0 0 0 0 0 0 1.1226 1.7886 1.7684 H 0 0 0 0 0 0 2.0301 -2.5263 2.0029 H 0 0 0 0 0 0 0.2830 -2.2999 2.1917 H 0 0 0 0 0 0 1.3644 -0.9009 2.2287 H 0 0 0 0 0 0 1.9964 -1.3691 -0.1878 H 0 0 0 0 0 0 0.9053 -2.7330 -0.1909 H 0 0 0 0 0 0 -4.3509 -0.6983 -0.7644 H 0 0 0 0 0 0 -3.5314 -4.9941 -0.2687 H 0 0 0 0 0 0 -3.9011 -3.7730 0.9809 H 0 0 0 0 0 0 -2.2481 -3.8847 0.2761 H 0 0 0 0 0 0 -0.3076 3.0226 -0.9131 H 0 0 0 0 0 0 -3.1026 4.0236 1.7756 H 0 0 0 0 0 0 -1.3742 3.5811 1.6766 H 0 0 0 0 0 0 -2.6459 2.3073 1.6016 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > <Name> 1-400654 > <Family> A > <PC_uM> 1.400000 > <TG_uM> N/A > <RL_uM> 0.280000 > <set> 1 $$$$ 2-4 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.9706 0.2918 -0.3538 N 0 0 0 0 0 0 -6.1445 -0.9906 -0.0380 C 0 0 0 0 0 0 -5.2500 -1.7321 0.6142 N 0 0 0 0 0 0 -4.0880 -1.1415 0.9857 C 0 0 0 0 0 0 -3.8064 0.1949 0.6993 C 0 0 0 0 0 0 -4.8074 0.8681 -0.0016 C 0 0 0 0 0 0 -2.5497 0.8436 1.1003 C 0 0 0 0 0 0 -1.4038 0.7497 0.2917 C 0 0 0 0 0 0 -0.1839 1.3402 0.6687 C 0 0 0 0 0 0 -0.1344 2.0639 1.8692 C 0 0 0 0 0 0 -1.2658 2.1728 2.6813 C 0 0 0 0 0 0 -2.4637 1.5643 2.2998 C 0 0 0 0 0 0 -7.3123 -1.5853 -0.4026 N 0 0 0 0 0 0 -4.7009 2.2095 -0.3231 N 0 0 0 0 0 0 1.3189 2.8434 2.3888 Cl 0 0 0 0 0 0 -3.5599 -3.4238 2.0226 C 0 0 0 0 0 0 -3.0887 -2.0031 1.7336 C 0 0 0 0 0 0 0.9441 1.2393 -0.1738 N 0 0 0 0 0 0 1.3152 0.0534 -0.2562 N 0 0 0 0 0 0 2.3784 -0.1487 -1.0906 N 0 0 0 0 0 0 3.1157 0.9240 -1.7678 C 0 0 0 0 0 0 4.4958 1.1433 -1.1931 C 0 0 0 0 0 0 2.8319 -1.5317 -1.2225 C 0 0 0 0 0 0 3.6652 -2.0146 -0.0346 C 0 0 0 0 0 0 4.0049 -3.4039 -0.2442 O 0 0 0 0 0 0 4.8079 -4.0647 0.6255 C 0 0 0 0 0 0 5.3288 -3.3071 1.8111 C 0 0 0 0 0 0 4.6557 1.6957 0.0861 C 0 0 0 0 0 0 5.9296 1.8817 0.6256 C 0 0 0 0 0 0 7.0572 1.5193 -0.1083 C 0 0 0 0 0 0 6.9126 0.9730 -1.3823 C 0 0 0 0 0 0 5.6392 0.7860 -1.9233 C 0 0 0 0 0 0 5.0890 -5.2475 0.4285 O 0 0 0 0 0 0 -1.4525 0.2040 -0.6504 H 0 0 0 0 0 0 -1.2253 2.7315 3.6139 H 0 0 0 0 0 0 -3.3350 1.6607 2.9474 H 0 0 0 0 0 0 -7.4681 -2.5564 -0.1772 H 0 0 0 0 0 0 -8.0112 -1.0537 -0.8994 H 0 0 0 0 0 0 -3.7871 2.5822 -0.5577 H 0 0 0 0 0 0 -5.4796 2.6013 -0.8427 H 0 0 0 0 0 0 -2.7842 -3.9747 2.5643 H 0 0 0 0 0 0 -3.7741 -3.9682 1.0966 H 0 0 0 0 0 0 -4.4662 -3.4242 2.6375 H 0 0 0 0 0 0 -2.8524 -1.5235 2.6908 H 0 0 0 0 0 0 -2.1650 -2.0626 1.1463 H 0 0 0 0 0 0 2.5627 1.8691 -1.7446 H 0 0 0 0 0 0 3.1799 0.6473 -2.8273 H 0 0 0 0 0 0 3.3939 -1.6428 -2.1573 H 0 0 0 0 0 0 1.9450 -2.1686 -1.3333 H 0 0 0 0 0 0 3.0858 -1.9228 0.8906 H 0 0 0 0 0 0 4.5821 -1.4257 0.0483 H 0 0 0 0 0 0 5.9257 -3.9856 2.4295 H 0 0 0 0 0 0 4.5042 -2.9413 2.4267 H 0 0 0 0 0 0 5.9802 -2.4916 1.4891 H 0 0 0 0 0 0 3.7825 1.9779 0.6714 H 0 0 0 0 0 0 6.0415 2.3092 1.6203 H 0 0 0 0 0 0 8.0505 1.6637 0.3128 H 0 0 0 0 0 0 7.7938 0.6915 -1.9564 H 0 0 0 0 0 0 5.5462 0.3545 -2.9194 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 28 2 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 33 2 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > <Name> 2-4 > <Family> A > <PC_uM> 0.170000 > <TG_uM> 0.690000 > <RL_uM> 19.400000 > <set> 1 $$$$ 2-11a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 49 52 0 0 0 0 0 0 0 0999 V2000 -5.4053 0.0032 2.0862 N 0 0 0 0 0 0 -6.0162 -1.0097 1.4736 C 0 0 0 0 0 0 -5.6070 -1.5513 0.3270 N 0 0 0 0 0 0 -4.4991 -1.0342 -0.2581 C 0 0 0 0 0 0 -3.7842 0.0242 0.3046 C 0 0 0 0 0 0 -4.2945 0.4992 1.5131 C 0 0 0 0 0 0 -2.5840 0.5955 -0.3241 C 0 0 0 0 0 0 -1.3138 0.0393 -0.0913 C 0 0 0 0 0 0 -0.1431 0.5549 -0.6994 C 0 0 0 0 0 0 -0.2638 1.6813 -1.5274 C 0 0 0 0 0 0 -1.5321 2.2366 -1.7618 C 0 0 0 0 0 0 -2.6780 1.6994 -1.1737 C 0 0 0 0 0 0 -7.1332 -1.5260 2.0533 N 0 0 0 0 0 0 -3.7287 1.5741 2.1755 N 0 0 0 0 0 0 1.0459 2.5609 -2.2342 Cl 0 0 0 0 0 0 -4.9604 -2.7791 -2.0761 C 0 0 0 0 0 0 -4.0607 -1.6576 -1.5691 C 0 0 0 0 0 0 1.0804 -0.1209 -0.4229 N 0 0 0 0 0 0 2.2999 -0.0913 -1.0583 C 0 0 0 0 0 0 3.1235 -0.9287 -0.3360 C 0 0 0 0 0 0 2.3979 -1.4915 0.6757 N 0 0 0 0 0 0 1.1612 -1.0224 0.6050 N 0 0 0 0 0 0 4.5466 -1.2896 -0.5668 C 0 0 0 0 0 0 5.3671 -0.2386 0.1435 C 0 0 0 0 0 0 5.7826 0.9210 -0.5303 C 0 0 0 0 0 0 6.5382 1.8925 0.1288 C 0 0 0 0 0 0 6.8873 1.7173 1.4666 C 0 0 0 0 0 0 6.4814 0.5712 2.1476 C 0 0 0 0 0 0 5.7247 -0.4014 1.4912 C 0 0 0 0 0 0 -1.2560 -0.8309 0.5644 H 0 0 0 0 0 0 -1.6387 3.1141 -2.3986 H 0 0 0 0 0 0 -3.6436 2.1613 -1.3760 H 0 0 0 0 0 0 -7.6149 -2.2940 1.6102 H 0 0 0 0 0 0 -7.4712 -1.1384 2.9216 H 0 0 0 0 0 0 -2.7217 1.6908 2.1422 H 0 0 0 0 0 0 -4.1707 1.8335 3.0515 H 0 0 0 0 0 0 -4.5771 -3.1686 -3.0249 H 0 0 0 0 0 0 -5.9821 -2.4233 -2.2462 H 0 0 0 0 0 0 -5.0011 -3.6096 -1.3631 H 0 0 0 0 0 0 -3.0488 -2.0611 -1.4475 H 0 0 0 0 0 0 -4.0255 -0.8769 -2.3380 H 0 0 0 0 0 0 2.4957 0.4664 -1.9575 H 0 0 0 0 0 0 4.7818 -1.3084 -1.6371 H 0 0 0 0 0 0 4.7695 -2.2866 -0.1704 H 0 0 0 0 0 0 5.5174 1.0750 -1.5758 H 0 0 0 0 0 0 6.8546 2.7880 -0.4031 H 0 0 0 0 0 0 7.4760 2.4758 1.9796 H 0 0 0 0 0 0 6.7534 0.4342 3.1928 H 0 0 0 0 0 0 5.4121 -1.2901 2.0389 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > <Name> 2-11a > <Family> A > <PC_uM> 5.180000 > <TG_uM> 0.520000 > <RL_uM> 1.380000 > <set> 0 $$$$ 2-11c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 46 49 0 0 0 0 0 0 0 0999 V2000 -4.1499 0.9949 -1.9209 N 0 0 0 0 0 0 -4.7606 0.1613 -1.0803 C 0 0 0 0 0 0 -4.3085 -0.1452 0.1353 N 0 0 0 0 0 0 -3.1546 0.4347 0.5470 C 0 0 0 0 0 0 -2.4352 1.3176 -0.2599 C 0 0 0 0 0 0 -2.9938 1.5505 -1.5174 C 0 0 0 0 0 0 -1.1826 1.9535 0.1771 C 0 0 0 0 0 0 0.0479 1.2799 0.0578 C 0 0 0 0 0 0 1.2675 1.8625 0.4741 C 0 0 0 0 0 0 1.2312 3.1596 1.0193 C 0 0 0 0 0 0 0.0046 3.8329 1.1348 C 0 0 0 0 0 0 -1.1873 3.2397 0.7199 C 0 0 0 0 0 0 -5.9234 -0.4158 -1.4862 N 0 0 0 0 0 0 -2.4265 2.4336 -2.4188 N 0 0 0 0 0 0 2.5953 4.0561 1.5994 Cl 0 0 0 0 0 0 -3.6005 -0.8299 2.7302 C 0 0 0 0 0 0 -2.6658 0.0770 1.9374 C 0 0 0 0 0 0 2.4694 1.1066 0.3197 N 0 0 0 0 0 0 2.6198 -0.1807 -0.1651 C 0 0 0 0 0 0 3.9690 -0.4446 -0.1158 C 0 0 0 0 0 0 4.6102 0.6527 0.3850 N 0 0 0 0 0 0 3.7018 1.5803 0.6460 N 0 0 0 0 0 0 4.6460 -1.6680 -0.5163 C 0 0 0 0 0 0 3.9449 -2.7820 -1.0022 C 0 0 0 0 0 0 4.6239 -3.9453 -1.3799 C 0 0 0 0 0 0 6.0112 -4.0105 -1.2777 C 0 0 0 0 0 0 6.7220 -2.9142 -0.7971 C 0 0 0 0 0 0 6.0440 -1.7515 -0.4190 C 0 0 0 0 0 0 0.0196 0.2829 -0.3773 H 0 0 0 0 0 0 -0.0338 4.8374 1.5544 H 0 0 0 0 0 0 -2.1195 3.7939 0.8233 H 0 0 0 0 0 0 -6.4055 -1.0524 -0.8694 H 0 0 0 0 0 0 -6.2922 -0.2089 -2.4023 H 0 0 0 0 0 0 -1.4157 2.5083 -2.4563 H 0 0 0 0 0 0 -2.9054 2.5228 -3.3090 H 0 0 0 0 0 0 -3.1783 -1.0326 3.7197 H 0 0 0 0 0 0 -3.7473 -1.7902 2.2245 H 0 0 0 0 0 0 -4.5814 -0.3637 2.8713 H 0 0 0 0 0 0 -2.5221 0.9992 2.5125 H 0 0 0 0 0 0 -1.6949 -0.4248 1.8507 H 0 0 0 0 0 0 1.7862 -0.7810 -0.4899 H 0 0 0 0 0 0 2.8608 -2.7702 -1.0964 H 0 0 0 0 0 0 4.0655 -4.8018 -1.7547 H 0 0 0 0 0 0 6.5382 -4.9161 -1.5727 H 0 0 0 0 0 0 7.8064 -2.9611 -0.7152 H 0 0 0 0 0 0 6.6255 -0.9088 -0.0467 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > <Name> 2-11c > <Family> A > <PC_uM> 3.530000 > <TG_uM> 0.370000 > <RL_uM> 0.150000 > <set> 0 $$$$ 2-11g Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 36 38 0 0 0 0 0 0 0 0999 V2000 -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0 -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0 -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0 -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0 -1.7184 0.0474 0.3890 C 0 0 0 0 0 0 -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0 -0.4287 0.6843 0.6950 C 0 0 0 0 0 0 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0 1.9553 1.0486 0.1613 C 0 0 0 0 0 0 2.0608 1.9011 1.2710 C 0 0 0 0 0 0 0.9390 2.1201 2.0864 C 0 0 0 0 0 0 -0.2881 1.5168 1.8071 C 0 0 0 0 0 0 -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0 -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0 -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0 -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0 1.0065 2.7842 2.9473 H 0 0 0 0 0 0 -1.1368 1.7152 2.4606 H 0 0 0 0 0 0 -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0 -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0 -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0 -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0 -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0 -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0 -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0 -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0 -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0 4.8757 1.2050 0.3224 H 0 0 0 0 0 0 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 M END > <Name> 2-11g > <Family> A > <PC_uM> 24.800000 > <TG_uM> 0.280000 > <RL_uM> 0.380000 > <set> 1 $$$$ 2-21c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 52 55 0 0 0 0 0 0 0 0999 V2000 -3.8108 -0.6164 3.5517 N 0 0 0 0 0 0 -4.3293 -1.2474 2.4996 C 0 0 0 0 0 0 -3.8283 -1.1877 1.2666 N 0 0 0 0 0 0 -2.7229 -0.4291 1.0667 C 0 0 0 0 0 0 -2.1006 0.2691 2.1034 C 0 0 0 0 0 0 -2.7016 0.1178 3.3540 C 0 0 0 0 0 0 -0.9090 1.1081 1.8971 C 0 0 0 0 0 0 0.3750 0.5398 1.8477 C 0 0 0 0 0 0 1.5041 1.3476 1.6386 C 0 0 0 0 0 0 1.3656 2.7324 1.4803 C 0 0 0 0 0 0 0.0931 3.3040 1.5343 C 0 0 0 0 0 0 -1.0319 2.4983 1.7404 C 0 0 0 0 0 0 -5.4449 -2.0016 2.6919 N 0 0 0 0 0 0 -2.2334 0.7767 4.4765 N 0 0 0 0 0 0 2.7137 3.7886 1.2271 Cl 0 0 0 0 0 0 -2.9916 -1.1516 -1.3769 C 0 0 0 0 0 0 -2.1886 -0.3593 -0.3510 C 0 0 0 0 0 0 2.7473 0.7352 1.5710 N 0 3 0 0 0 0 3.4822 0.2799 2.7521 C 0 0 0 0 0 0 4.6233 -0.4700 2.0888 C 0 0 0 0 0 0 4.5074 -0.1082 0.6797 N 0 0 0 0 0 0 3.3357 0.5266 0.3890 N 0 0 0 0 0 0 5.3465 -0.6657 -0.3627 C 0 0 0 0 0 0 4.8993 -2.0443 -0.7820 C 0 0 0 0 0 0 3.8040 -2.2066 -1.6437 C 0 0 0 0 0 0 3.3776 -3.4823 -2.0170 C 0 0 0 0 0 0 4.0402 -4.6085 -1.5331 C 0 0 0 0 0 0 5.1278 -4.4607 -0.6741 C 0 0 0 0 0 0 5.5543 -3.1856 -0.2977 C 0 0 0 0 0 0 0.4892 -0.5378 1.9630 H 0 0 0 0 0 0 -0.0375 4.3779 1.4170 H 0 0 0 0 0 0 -2.0146 2.9685 1.7783 H 0 0 0 0 0 0 -5.8614 -2.4825 1.9087 H 0 0 0 0 0 0 -5.8559 -2.0635 3.6114 H 0 0 0 0 0 0 -2.7396 0.5903 5.3363 H 0 0 0 0 0 0 -1.2350 0.9172 4.5816 H 0 0 0 0 0 0 -2.5440 -1.0428 -2.3700 H 0 0 0 0 0 0 -4.0260 -0.7969 -1.4331 H 0 0 0 0 0 0 -3.0081 -2.2187 -1.1309 H 0 0 0 0 0 0 -1.1601 -0.7379 -0.3609 H 0 0 0 0 0 0 -2.1685 0.6894 -0.6698 H 0 0 0 0 0 0 2.8530 -0.3633 3.3740 H 0 0 0 0 0 0 3.8251 1.1571 3.3086 H 0 0 0 0 0 0 4.4989 -1.5532 2.1895 H 0 0 0 0 0 0 5.6033 -0.1735 2.4732 H 0 0 0 0 0 0 6.3801 -0.6789 0.0014 H 0 0 0 0 0 0 5.3242 0.0119 -1.2245 H 0 0 0 0 0 0 3.2754 -1.3359 -2.0306 H 0 0 0 0 0 0 2.5264 -3.5970 -2.6859 H 0 0 0 0 0 0 3.7080 -5.6033 -1.8248 H 0 0 0 0 0 0 5.6448 -5.3405 -0.2948 H 0 0 0 0 0 0 6.4034 -3.0886 0.3781 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M CHG 1 18 1 M END > <Name> 2-21c > <Family> A > <PC_uM> 13.500000 > <TG_uM> 1.380000 > <RL_uM> 3.300000 > <set> 2 $$$$ 2-23a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 44 46 0 0 0 0 0 0 0 0999 V2000 -4.7375 -0.8084 1.1731 N 0 0 0 0 0 0 -5.1238 -1.7820 0.3504 C 0 0 0 0 0 0 -4.4359 -2.1780 -0.7195 N 0 0 0 0 0 0 -3.2663 -1.5439 -0.9884 C 0 0 0 0 0 0 -2.7723 -0.5113 -0.1923 C 0 0 0 0 0 0 -3.5691 -0.1955 0.9096 C 0 0 0 0 0 0 -1.5120 0.1905 -0.4781 C 0 0 0 0 0 0 -0.2774 -0.3587 -0.0877 C 0 0 0 0 0 0 0.9419 0.3002 -0.3331 C 0 0 0 0 0 0 0.9174 1.5073 -1.0521 C 0 0 0 0 0 0 -0.3085 2.0681 -1.4338 C 0 0 0 0 0 0 -1.5111 1.4238 -1.1381 C 0 0 0 0 0 0 -6.2985 -2.4142 0.6160 N 0 0 0 0 0 0 -3.2439 0.8312 1.7784 N 0 0 0 0 0 0 2.3280 2.2852 -1.6853 Cl 0 0 0 0 0 0 -2.9873 -1.2337 -3.4700 C 0 0 0 0 0 0 -2.5621 -2.0194 -2.2382 C 0 0 0 0 0 0 2.0938 -0.3678 0.1482 N 0 0 0 0 0 0 3.2668 0.2034 0.6009 C 0 0 0 0 0 0 3.4293 1.3932 0.8606 O 0 0 0 0 0 0 4.3729 -0.7597 0.8900 C 0 0 0 0 0 0 5.3089 -0.4377 1.8825 C 0 0 0 0 0 0 6.3579 -1.3132 2.1716 C 0 0 0 0 0 0 6.4830 -2.5088 1.4657 C 0 0 0 0 0 0 5.5644 -2.8295 0.4668 C 0 0 0 0 0 0 4.5127 -1.9573 0.1745 C 0 0 0 0 0 0 -0.2751 -1.3101 0.4454 H 0 0 0 0 0 0 -0.3368 3.0010 -1.9941 H 0 0 0 0 0 0 -2.4483 1.8829 -1.4510 H 0 0 0 0 0 0 -6.6151 -3.1548 0.0082 H 0 0 0 0 0 0 -6.8445 -2.1390 1.4187 H 0 0 0 0 0 0 -3.8843 0.9724 2.5529 H 0 0 0 0 0 0 -2.2653 1.0043 1.9819 H 0 0 0 0 0 0 -2.4837 -1.6249 -4.3597 H 0 0 0 0 0 0 -2.7357 -0.1728 -3.3794 H 0 0 0 0 0 0 -4.0680 -1.3080 -3.6319 H 0 0 0 0 0 0 -2.8052 -3.0782 -2.3943 H 0 0 0 0 0 0 -1.4746 -1.9831 -2.1198 H 0 0 0 0 0 0 1.9812 -1.3606 0.3400 H 0 0 0 0 0 0 5.2227 0.4925 2.4414 H 0 0 0 0 0 0 7.0785 -1.0612 2.9477 H 0 0 0 0 0 0 7.3020 -3.1903 1.6907 H 0 0 0 0 0 0 5.6701 -3.7588 -0.0906 H 0 0 0 0 0 0 3.8246 -2.2195 -0.6262 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > <Name> 2-23a > <Family> A > <PC_uM> 10.800000 > <TG_uM> 0.510000 > <RL_uM> 4.100000 > <set> 2 $$$$ 2-23b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 56 58 0 0 0 0 0 0 0 0999 V2000 -5.6368 -0.6137 0.7490 N 0 0 0 0 0 0 -6.0228 -1.4044 -0.2511 C 0 0 0 0 0 0 -5.3529 -1.5504 -1.3931 N 0 0 0 0 0 0 -4.2033 -0.8450 -1.5456 C 0 0 0 0 0 0 -3.7104 0.0097 -0.5599 C 0 0 0 0 0 0 -4.4879 0.0695 0.5978 C 0 0 0 0 0 0 -2.4682 0.7819 -0.7133 C 0 0 0 0 0 0 -1.2165 0.1853 -0.4756 C 0 0 0 0 0 0 -0.0138 0.9059 -0.5927 C 0 0 0 0 0 0 -0.0731 2.2404 -1.0287 C 0 0 0 0 0 0 -1.3153 2.8465 -1.2570 C 0 0 0 0 0 0 -2.5011 2.1291 -1.0880 C 0 0 0 0 0 0 -7.1754 -2.1098 -0.0993 N 0 0 0 0 0 0 -4.1641 0.8996 1.6565 N 0 0 0 0 0 0 1.3126 3.1649 -1.4984 Cl 0 0 0 0 0 0 -3.9925 -0.0100 -3.9084 C 0 0 0 0 0 0 -3.5220 -1.0297 -2.8815 C 0 0 0 0 0 0 1.1599 0.1738 -0.2904 N 0 0 0 0 0 0 2.3259 0.6597 0.2670 C 0 0 0 0 0 0 2.4658 1.7624 0.7898 O 0 0 0 0 0 0 3.4600 -0.3107 0.3161 C 0 0 0 0 0 0 4.3852 -0.2126 1.3622 C 0 0 0 0 0 0 5.4605 -1.0988 1.4218 C 0 0 0 0 0 0 5.6551 -2.0540 0.4153 C 0 0 0 0 0 0 4.7110 -2.1796 -0.6115 C 0 0 0 0 0 0 3.6325 -1.2895 -0.6742 C 0 0 0 0 0 0 6.3615 -0.9488 2.4456 O 0 0 0 0 0 0 6.0842 -1.8950 3.4846 C 0 0 0 0 0 0 6.7598 -2.8655 0.4614 O 0 0 0 0 0 0 7.8578 -2.2323 -0.2061 C 0 0 0 0 0 0 4.7872 -3.0786 -1.6434 O 0 0 0 0 0 0 5.0403 -4.4233 -1.2277 C 0 0 0 0 0 0 -1.1875 -0.8590 -0.1622 H 0 0 0 0 0 0 -1.3704 3.8788 -1.5979 H 0 0 0 0 0 0 -3.4516 2.6273 -1.2756 H 0 0 0 0 0 0 -7.4863 -2.7232 -0.8378 H 0 0 0 0 0 0 -7.7035 -2.0273 0.7566 H 0 0 0 0 0 0 -4.7892 0.8604 2.4550 H 0 0 0 0 0 0 -3.1850 1.0512 1.8736 H 0 0 0 0 0 0 -3.5090 -0.1954 -4.8727 H 0 0 0 0 0 0 -3.7528 1.0127 -3.6016 H 0 0 0 0 0 0 -5.0763 -0.0688 -4.0563 H 0 0 0 0 0 0 -3.7507 -2.0366 -3.2535 H 0 0 0 0 0 0 -2.4327 -0.9944 -2.7812 H 0 0 0 0 0 0 1.0704 -0.8389 -0.3261 H 0 0 0 0 0 0 4.2693 0.5477 2.1312 H 0 0 0 0 0 0 2.9406 -1.3609 -1.5111 H 0 0 0 0 0 0 6.7913 -1.7115 4.2991 H 0 0 0 0 0 0 6.2273 -2.9234 3.1367 H 0 0 0 0 0 0 5.0699 -1.7624 3.8773 H 0 0 0 0 0 0 8.7001 -2.9306 -0.1974 H 0 0 0 0 0 0 8.1664 -1.3214 0.3178 H 0 0 0 0 0 0 7.6123 -2.0087 -1.2502 H 0 0 0 0 0 0 4.5809 -5.0885 -1.9653 H 0 0 0 0 0 0 4.5993 -4.6519 -0.2507 H 0 0 0 0 0 0 6.1157 -4.6225 -1.2277 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > <Name> 2-23b > <Family> A > <PC_uM> 1.300000 > <TG_uM> 0.080000 > <RL_uM> 0.990000 > <set> 1 $$$$ 2-24a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 45 47 0 0 0 0 0 0 0 0999 V2000 -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 -0.3044 -1.2385 0.2817 H 0 0 0 0 0 0 -0.3487 2.5519 -2.9137 H 0 0 0 0 0 0 -2.4706 1.5738 -2.1590 H 0 0 0 0 0 0 -6.7083 -2.9568 0.3368 H 0 0 0 0 0 0 -6.8480 -1.7135 1.5656 H 0 0 0 0 0 0 -3.7507 1.4327 2.0557 H 0 0 0 0 0 0 -2.1593 1.3129 1.4231 H 0 0 0 0 0 0 -2.7331 -2.3549 -4.3707 H 0 0 0 0 0 0 -2.9184 -0.7441 -3.6593 H 0 0 0 0 0 0 -4.2775 -1.8759 -3.6461 H 0 0 0 0 0 0 -2.9839 -3.4236 -2.1649 H 0 0 0 0 0 0 -1.6275 -2.3257 -2.1490 H 0 0 0 0 0 0 2.0431 -1.3566 0.0209 H 0 0 0 0 0 0 2.2229 0.7250 1.5125 H 0 0 0 0 0 0 3.1559 1.4100 0.1894 H 0 0 0 0 0 0 5.1883 0.0980 -0.7167 H 0 0 0 0 0 0 7.2108 -1.1190 0.0294 H 0 0 0 0 0 0 7.2629 -2.1986 2.2647 H 0 0 0 0 0 0 5.2817 -2.0643 3.7541 H 0 0 0 0 0 0 3.2553 -0.8528 3.0244 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > <Name> 2-24a > <Family> A > <PC_uM> 0.120000 > <TG_uM> 0.070000 > <RL_uM> 0.630000 > <set> 1 $$$$ 2-24b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 60 62 0 0 0 0 0 0 0 0999 V2000 -5.2889 -1.5222 1.5883 N 0 0 0 0 0 0 -5.9828 -1.9058 0.5181 C 0 0 0 0 0 0 -5.6048 -1.6851 -0.7401 N 0 0 0 0 0 0 -4.4376 -1.0218 -0.9421 C 0 0 0 0 0 0 -3.6364 -0.5767 0.1087 C 0 0 0 0 0 0 -4.1242 -0.8813 1.3806 C 0 0 0 0 0 0 -2.3734 0.1488 -0.0945 C 0 0 0 0 0 0 -1.1732 -0.5503 -0.3271 C 0 0 0 0 0 0 0.0518 0.1138 -0.5286 C 0 0 0 0 0 0 0.0441 1.5241 -0.4924 C 0 0 0 0 0 0 -1.1366 2.2326 -0.2544 C 0 0 0 0 0 0 -2.3361 1.5484 -0.0548 C 0 0 0 0 0 0 -7.1557 -2.5651 0.7200 N 0 0 0 0 0 0 -3.4706 -0.4772 2.5311 N 0 0 0 0 0 0 1.5018 2.4404 -0.6942 Cl 0 0 0 0 0 0 -4.6852 0.5349 -2.9014 C 0 0 0 0 0 0 -4.0943 -0.7720 -2.3926 C 0 0 0 0 0 0 1.2272 -0.6102 -0.7787 N 0 0 0 0 0 0 1.5252 -1.7514 0.0961 C 0 0 0 0 0 0 3.0154 -1.8489 0.3554 C 0 0 0 0 0 0 3.7651 -2.9266 -0.1549 C 0 0 0 0 0 0 5.1424 -3.0182 0.0783 C 0 0 0 0 0 0 5.7725 -2.0114 0.8268 C 0 0 0 0 0 0 5.0262 -0.9613 1.3715 C 0 0 0 0 0 0 3.6609 -0.8627 1.1164 C 0 0 0 0 0 0 1.5591 -0.7478 -2.1982 C 0 0 0 0 0 0 5.6332 0.0215 2.1101 O 0 0 0 0 0 0 5.5928 -0.3235 3.4995 C 0 0 0 0 0 0 7.1202 -2.0980 1.0883 O 0 0 0 0 0 0 7.8529 -1.3532 0.1094 C 0 0 0 0 0 0 5.9532 -4.0279 -0.3737 O 0 0 0 0 0 0 5.3354 -5.0756 -1.1181 C 0 0 0 0 0 0 -1.2025 -1.6393 -0.3675 H 0 0 0 0 0 0 -1.1299 3.3197 -0.2150 H 0 0 0 0 0 0 -3.2449 2.1191 0.1343 H 0 0 0 0 0 0 -7.7019 -2.8655 -0.0734 H 0 0 0 0 0 0 -7.4731 -2.7459 1.6605 H 0 0 0 0 0 0 -3.9017 -0.7584 3.4055 H 0 0 0 0 0 0 -2.4566 -0.4510 2.5308 H 0 0 0 0 0 0 -4.4371 0.6759 -3.9578 H 0 0 0 0 0 0 -4.3000 1.3956 -2.3462 H 0 0 0 0 0 0 -5.7765 0.5377 -2.8065 H 0 0 0 0 0 0 -4.4955 -1.5982 -2.9932 H 0 0 0 0 0 0 -3.0122 -0.7893 -2.5554 H 0 0 0 0 0 0 1.1431 -2.6793 -0.3479 H 0 0 0 0 0 0 1.0351 -1.6457 1.0740 H 0 0 0 0 0 0 3.2438 -3.6808 -0.7402 H 0 0 0 0 0 0 3.0933 -0.0207 1.5093 H 0 0 0 0 0 0 2.5877 -1.0992 -2.3262 H 0 0 0 0 0 0 1.4787 0.2050 -2.7319 H 0 0 0 0 0 0 0.8905 -1.4696 -2.6809 H 0 0 0 0 0 0 6.1161 0.4617 4.0531 H 0 0 0 0 0 0 6.1052 -1.2731 3.6895 H 0 0 0 0 0 0 4.5604 -0.3666 3.8633 H 0 0 0 0 0 0 8.9185 -1.5089 0.3024 H 0 0 0 0 0 0 7.6462 -0.2809 0.1934 H 0 0 0 0 0 0 7.6368 -1.7050 -0.9054 H 0 0 0 0 0 0 6.1138 -5.7972 -1.3838 H 0 0 0 0 0 0 4.9026 -4.6934 -2.0482 H 0 0 0 0 0 0 4.5867 -5.5990 -0.5146 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > <Name> 2-24b > <Family> A > <PC_uM> 1.070000 > <TG_uM> 0.020000 > <RL_uM> 0.090000 > <set> 2 $$$$ 3-5-benzoprim Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -5.5220 -0.6868 -0.6191 N 0 0 0 0 0 0 -5.7211 -1.8457 0.0067 C 0 0 0 0 0 0 -4.7595 -2.5556 0.5952 N 0 0 0 0 0 0 -3.4959 -2.0617 0.5562 C 0 0 0 0 0 0 -3.1800 -0.8576 -0.0717 C 0 0 0 0 0 0 -4.2643 -0.2115 -0.6680 C 0 0 0 0 0 0 -1.8183 -0.3059 -0.1133 C 0 0 0 0 0 0 -0.9048 -0.7062 -1.0931 C 0 0 0 0 0 0 0.3983 -0.1650 -1.1186 C 0 0 0 0 0 0 0.8533 0.7869 -0.1906 C 0 0 0 0 0 0 -0.0949 1.1707 0.7788 C 0 0 0 0 0 0 -1.3959 0.6445 0.8204 C 0 0 0 0 0 0 -6.9882 -2.3381 0.0517 N 0 0 0 0 0 0 -4.1315 1.0139 -1.2962 N 0 0 0 0 0 0 2.0888 1.3974 -0.1012 N 0 0 0 0 0 0 -2.3476 -2.5228 2.7459 C 0 0 0 0 0 0 -2.4663 -2.9012 1.2767 C 0 0 0 0 0 0 3.2528 1.2319 -0.9535 C 0 0 0 0 0 0 4.3689 2.1332 -0.4717 C 0 0 0 0 0 0 5.2963 1.6757 0.4765 C 0 0 0 0 0 0 6.3155 2.5140 0.9326 C 0 0 0 0 0 0 6.4136 3.8189 0.4527 C 0 0 0 0 0 0 5.4907 4.2892 -0.4800 C 0 0 0 0 0 0 4.4707 3.4528 -0.9375 C 0 0 0 0 0 0 1.2426 -0.6683 -2.1762 N 0 3 0 0 0 0 1.9199 -1.6842 -1.9379 O 0 0 0 0 0 0 1.2137 -0.0738 -3.2685 O 0 5 0 0 0 0 -1.2001 -1.4413 -1.8415 H 0 0 0 0 0 0 0.1723 1.9088 1.5365 H 0 0 0 0 0 0 -2.0767 0.9927 1.5972 H 0 0 0 0 0 0 -7.1672 -3.2122 0.5231 H 0 0 0 0 0 0 -7.7407 -1.8237 -0.3811 H 0 0 0 0 0 0 -4.9790 1.3940 -1.7052 H 0 0 0 0 0 0 -3.2743 1.2151 -1.7995 H 0 0 0 0 0 0 2.2201 2.0603 0.6637 H 0 0 0 0 0 0 -1.6160 -3.1670 3.2437 H 0 0 0 0 0 0 -3.3070 -2.6380 3.2618 H 0 0 0 0 0 0 -2.0243 -1.4851 2.8704 H 0 0 0 0 0 0 -1.4889 -2.8395 0.7879 H 0 0 0 0 0 0 -2.7646 -3.9551 1.2061 H 0 0 0 0 0 0 3.0146 1.4905 -1.9910 H 0 0 0 0 0 0 3.6024 0.1939 -0.9349 H 0 0 0 0 0 0 5.2269 0.6607 0.8664 H 0 0 0 0 0 0 7.0324 2.1486 1.6659 H 0 0 0 0 0 0 7.2081 4.4720 0.8096 H 0 0 0 0 0 0 5.5631 5.3105 -0.8501 H 0 0 0 0 0 0 3.7511 3.8362 -1.6603 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-5-benzoprim > <Family> A > <PC_uM> 1.030000 > <TG_uM> 0.019000 > <RL_uM> 0.025000 > <set> 0 $$$$ 3-6-MBP Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 52 0 0 0 0 0 0 0 0999 V2000 -5.4082 -1.1458 -0.3352 N 0 0 0 0 0 0 -5.3442 -2.4569 -0.1069 C 0 0 0 0 0 0 -4.2140 -3.1247 0.1198 N 0 0 0 0 0 0 -3.0538 -2.4204 0.1227 C 0 0 0 0 0 0 -3.0103 -1.0456 -0.1049 C 0 0 0 0 0 0 -4.2523 -0.4573 -0.3484 C 0 0 0 0 0 0 -1.7623 -0.2688 -0.1000 C 0 0 0 0 0 0 -1.0189 -0.0931 -1.2742 C 0 0 0 0 0 0 0.1610 0.6663 -1.2425 C 0 0 0 0 0 0 0.6557 1.2624 -0.0710 C 0 0 0 0 0 0 -0.1029 1.0746 1.0941 C 0 0 0 0 0 0 -1.2914 0.3288 1.0794 C 0 0 0 0 0 0 -6.5077 -3.1615 -0.0994 N 0 0 0 0 0 0 -4.3908 0.9051 -0.5478 N 0 0 0 0 0 0 1.8353 2.0223 -0.0469 N 0 0 0 0 0 0 -1.5571 -3.3554 1.9148 C 0 0 0 0 0 0 -1.8179 -3.2373 0.4201 C 0 0 0 0 0 0 2.9113 1.4792 0.8043 C 0 0 0 0 0 0 4.2722 1.9667 0.3513 C 0 0 0 0 0 0 5.0526 2.7839 1.1835 C 0 0 0 0 0 0 6.3086 3.2275 0.7648 C 0 0 0 0 0 0 6.7985 2.8592 -0.4869 C 0 0 0 0 0 0 6.0352 2.0457 -1.3216 C 0 0 0 0 0 0 4.7794 1.6003 -0.9051 C 0 0 0 0 0 0 0.8809 0.8200 -2.4864 N 0 3 0 0 0 0 1.6889 -0.0744 -2.7969 O 0 0 0 0 0 0 0.6146 1.8127 -3.1885 O 0 5 0 0 0 0 1.6027 3.4699 0.0250 C 0 0 0 0 0 0 -1.3551 -0.5388 -2.2089 H 0 0 0 0 0 0 0.2170 1.5192 2.0357 H 0 0 0 0 0 0 -1.8526 0.2226 2.0081 H 0 0 0 0 0 0 -6.4888 -4.1544 0.0811 H 0 0 0 0 0 0 -7.3828 -2.6844 -0.2568 H 0 0 0 0 0 0 -5.3355 1.2311 -0.7230 H 0 0 0 0 0 0 -3.6568 1.4062 -1.0367 H 0 0 0 0 0 0 -0.6676 -3.9676 2.0961 H 0 0 0 0 0 0 -2.4023 -3.8275 2.4266 H 0 0 0 0 0 0 -1.3943 -2.3762 2.3749 H 0 0 0 0 0 0 -0.9383 -2.8286 -0.0880 H 0 0 0 0 0 0 -1.9572 -4.2429 0.0041 H 0 0 0 0 0 0 2.9265 0.3821 0.7545 H 0 0 0 0 0 0 2.7357 1.7484 1.8535 H 0 0 0 0 0 0 4.6859 3.0818 2.1653 H 0 0 0 0 0 0 6.9061 3.8607 1.4177 H 0 0 0 0 0 0 7.7773 3.2069 -0.8126 H 0 0 0 0 0 0 6.4168 1.7571 -2.2991 H 0 0 0 0 0 0 4.1912 0.9652 -1.5662 H 0 0 0 0 0 0 2.5233 4.0234 -0.1837 H 0 0 0 0 0 0 1.2455 3.7632 1.0187 H 0 0 0 0 0 0 0.8644 3.7865 -0.7207 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 18 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-6-MBP > <Family> A > <PC_uM> 1.600000 > <TG_uM> 0.091000 > <RL_uM> 0.003200 > <set> 0 $$$$ 3-8 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 32 33 0 0 0 0 0 0 0 0999 V2000 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 3.6950 1.4011 1.7685 N 0 3 0 0 0 0 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 4.2739 0.3241 1.9978 O 0 5 0 0 0 0 1.3016 0.2879 1.8605 H 0 0 0 0 0 0 2.2640 2.5488 -2.4680 H 0 0 0 0 0 0 0.0980 1.4466 -2.1221 H 0 0 0 0 0 0 -4.4873 -2.6814 0.3569 H 0 0 0 0 0 0 -5.1652 -1.1775 0.9515 H 0 0 0 0 0 0 -0.9946 2.5204 1.2893 H 0 0 0 0 0 0 -2.7100 2.5123 1.2745 H 0 0 0 0 0 0 0.6299 -4.0772 -1.4705 H 0 0 0 0 0 0 -1.0357 -3.5866 -1.8181 H 0 0 0 0 0 0 -0.5708 -4.0495 -0.1694 H 0 0 0 0 0 0 0.9768 -2.0965 -0.0567 H 0 0 0 0 0 0 0.5133 -1.6341 -1.7061 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > <Name> 3-8 > <Family> A > <PC_uM> 0.850000 > <TG_uM> 0.013000 > <RL_uM> 0.015000 > <set> 0 $$$$ 3-9 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 52 0 0 0 0 0 0 0 0999 V2000 -6.5233 -0.3049 0.9380 N 0 0 0 0 0 0 -6.8242 -1.4273 0.2871 C 0 0 0 0 0 0 -5.9398 -2.1718 -0.3758 N 0 0 0 0 0 0 -4.6500 -1.7560 -0.3962 C 0 0 0 0 0 0 -4.2305 -0.5966 0.2579 C 0 0 0 0 0 0 -5.2385 0.0925 0.9338 C 0 0 0 0 0 0 -2.8354 -0.1340 0.2411 C 0 0 0 0 0 0 -1.8934 -0.6418 1.1407 C 0 0 0 0 0 0 -0.5591 -0.1841 1.1109 C 0 0 0 0 0 0 -0.1001 0.7882 0.2063 C 0 0 0 0 0 0 -1.0758 1.2759 -0.6864 C 0 0 0 0 0 0 -2.4078 0.8311 -0.6749 C 0 0 0 0 0 0 -8.1191 -1.8428 0.2970 N 0 0 0 0 0 0 -4.9959 1.2839 1.5936 N 0 0 0 0 0 0 1.1585 1.3445 0.0882 N 0 0 0 0 0 0 -4.2852 -3.8035 -1.8910 C 0 0 0 0 0 0 -3.6650 -2.6151 -1.1648 C 0 0 0 0 0 0 2.3363 1.1186 0.9066 C 0 0 0 0 0 0 3.4392 2.0625 0.4762 C 0 0 0 0 0 0 3.5489 3.3355 1.0545 C 0 0 0 0 0 0 4.5494 4.2216 0.6428 C 0 0 0 0 0 0 5.4506 3.8491 -0.3620 C 0 0 0 0 0 0 5.3397 2.5820 -0.9487 C 0 0 0 0 0 0 4.3392 1.6969 -0.5348 C 0 0 0 0 0 0 0.3167 -0.8072 2.0753 N 0 3 0 0 0 0 0.3457 -0.3256 3.2220 O 0 0 0 0 0 0 0.9604 -1.8062 1.7079 O 0 5 0 0 0 0 6.5260 4.7602 -0.8371 C 0 0 0 0 0 0 7.3369 4.5065 -1.7125 O 0 0 0 0 0 0 6.5246 5.9402 -0.1881 O 0 0 0 0 0 0 -2.1908 -1.3955 1.8692 H 0 0 0 0 0 0 -0.8075 2.0366 -1.4208 H 0 0 0 0 0 0 -3.1087 1.2572 -1.3923 H 0 0 0 0 0 0 -8.3750 -2.6910 -0.1856 H 0 0 0 0 0 0 -8.8131 -1.3032 0.7919 H 0 0 0 0 0 0 -4.0997 1.4176 2.0492 H 0 0 0 0 0 0 -5.7932 1.6985 2.0651 H 0 0 0 0 0 0 1.2980 2.0063 -0.6761 H 0 0 0 0 0 0 -3.5102 -4.3660 -2.4216 H 0 0 0 0 0 0 -5.0283 -3.4758 -2.6261 H 0 0 0 0 0 0 -4.7760 -4.4868 -1.1893 H 0 0 0 0 0 0 -2.9109 -2.9962 -0.4666 H 0 0 0 0 0 0 -3.1552 -1.9921 -1.9088 H 0 0 0 0 0 0 2.6870 0.0861 0.8051 H 0 0 0 0 0 0 2.1158 1.2992 1.9646 H 0 0 0 0 0 0 2.8493 3.6462 1.8301 H 0 0 0 0 0 0 4.6088 5.2007 1.1133 H 0 0 0 0 0 0 6.0278 2.2746 -1.7342 H 0 0 0 0 0 0 4.2632 0.7198 -1.0111 H 0 0 0 0 0 0 7.2656 6.4680 -0.5722 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-9 > <Family> A > <PC_uM> 0.270000 > <TG_uM> 0.001800 > <RL_uM> 0.002900 > <set> 1 $$$$ 3-10 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 55 0 0 0 0 0 0 0 0999 V2000 -6.3732 -1.2536 0.7238 N 0 0 0 0 0 0 -6.2800 -2.5485 0.4248 C 0 0 0 0 0 0 -5.1510 -3.1563 0.0619 N 0 0 0 0 0 0 -4.0232 -2.4078 -0.0106 C 0 0 0 0 0 0 -4.0133 -1.0439 0.2852 C 0 0 0 0 0 0 -5.2484 -0.5183 0.6678 C 0 0 0 0 0 0 -2.7969 -0.2220 0.2030 C 0 0 0 0 0 0 -2.0011 0.0016 1.3329 C 0 0 0 0 0 0 -0.8443 0.7890 1.2225 C 0 0 0 0 0 0 -0.4272 1.3744 0.0150 C 0 0 0 0 0 0 -1.2401 1.1391 -1.1041 C 0 0 0 0 0 0 -2.4020 0.3577 -1.0127 C 0 0 0 0 0 0 -7.4095 -3.3032 0.4934 N 0 0 0 0 0 0 -5.4193 0.8266 0.9431 N 0 0 0 0 0 0 0.7148 2.1825 -0.0803 N 0 0 0 0 0 0 -2.9176 -4.6140 -0.6983 C 0 0 0 0 0 0 -2.7540 -3.1210 -0.4360 C 0 0 0 0 0 0 1.6907 1.8090 -1.1210 C 0 0 0 0 0 0 3.0865 2.2703 -0.7519 C 0 0 0 0 0 0 3.7198 1.7795 0.4002 C 0 0 0 0 0 0 5.0071 2.2049 0.7441 C 0 0 0 0 0 0 5.6829 3.1264 -0.0650 C 0 0 0 0 0 0 5.0586 3.6138 -1.2201 C 0 0 0 0 0 0 3.7712 3.1881 -1.5612 C 0 0 0 0 0 0 -0.0514 0.9657 2.4186 N 0 3 0 0 0 0 -0.3875 1.8721 3.2025 O 0 0 0 0 0 0 0.8887 0.1729 2.6094 O 0 5 0 0 0 0 7.0503 3.6114 0.2594 C 0 0 0 0 0 0 7.6978 4.4062 -0.4028 O 0 0 0 0 0 0 7.5308 3.0756 1.3972 O 0 0 0 0 0 0 0.4359 3.6146 0.0812 C 0 0 0 0 0 0 -2.2747 -0.4329 2.2931 H 0 0 0 0 0 0 -0.9907 1.5773 -2.0693 H 0 0 0 0 0 0 -3.0036 0.2098 -1.9096 H 0 0 0 0 0 0 -7.3646 -4.2876 0.2762 H 0 0 0 0 0 0 -8.2814 -2.8768 0.7695 H 0 0 0 0 0 0 -4.6645 1.3360 1.3890 H 0 0 0 0 0 0 -6.3558 1.1041 1.2187 H 0 0 0 0 0 0 -1.9591 -5.0516 -0.9957 H 0 0 0 0 0 0 -3.6364 -4.7995 -1.5037 H 0 0 0 0 0 0 -3.2645 -5.1395 0.1977 H 0 0 0 0 0 0 -1.9970 -2.9938 0.3468 H 0 0 0 0 0 0 -2.3762 -2.6542 -1.3531 H 0 0 0 0 0 0 1.3890 2.2297 -2.0885 H 0 0 0 0 0 0 1.7312 0.7179 -1.2431 H 0 0 0 0 0 0 3.2058 1.0637 1.0406 H 0 0 0 0 0 0 5.4681 1.8087 1.6464 H 0 0 0 0 0 0 5.5683 4.3290 -1.8635 H 0 0 0 0 0 0 3.3056 3.5823 -2.4641 H 0 0 0 0 0 0 8.4328 3.4577 1.5223 H 0 0 0 0 0 0 1.3625 4.1808 0.2190 H 0 0 0 0 0 0 -0.1848 3.8013 0.9648 H 0 0 0 0 0 0 -0.0816 4.0140 -0.7984 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-10 > <Family> A > <PC_uM> 0.270000 > <TG_uM> 0.003100 > <RL_uM> 0.003800 > <set> 0 $$$$ 3-14 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 59 0 0 0 0 0 0 0 0999 V2000 -6.8632 -1.6965 0.7747 N 0 0 0 0 0 0 -6.7839 -2.9921 0.4765 C 0 0 0 0 0 0 -5.6672 -3.6059 0.0870 N 0 0 0 0 0 0 -4.5375 -2.8634 -0.0146 C 0 0 0 0 0 0 -4.5135 -1.4993 0.2785 C 0 0 0 0 0 0 -5.7363 -0.9672 0.6898 C 0 0 0 0 0 0 -3.2951 -0.6834 0.1676 C 0 0 0 0 0 0 -2.4726 -0.4643 1.2790 C 0 0 0 0 0 0 -1.3180 0.3228 1.1444 C 0 0 0 0 0 0 -0.9295 0.9140 -0.0703 C 0 0 0 0 0 0 -1.7666 0.6795 -1.1718 C 0 0 0 0 0 0 -2.9268 -0.1021 -1.0559 C 0 0 0 0 0 0 -7.9150 -3.7412 0.5752 N 0 0 0 0 0 0 -5.8933 0.3786 0.9692 N 0 0 0 0 0 0 0.2025 1.7341 -0.1860 N 0 0 0 0 0 0 -3.4584 -5.0749 -0.7252 C 0 0 0 0 0 0 -3.2815 -3.5832 -0.4663 C 0 0 0 0 0 0 1.1566 1.3829 -1.2548 C 0 0 0 0 0 0 2.5518 1.8793 -0.9302 C 0 0 0 0 0 0 3.2267 1.4184 0.2107 C 0 0 0 0 0 0 4.5119 1.8783 0.5162 C 0 0 0 0 0 0 5.1418 2.8087 -0.3186 C 0 0 0 0 0 0 4.4827 3.2545 -1.4711 C 0 0 0 0 0 0 3.1966 2.7964 -1.7725 C 0 0 0 0 0 0 -0.4995 0.4962 2.3239 N 0 3 0 0 0 0 -0.8495 1.3657 3.1427 O 0 0 0 0 0 0 0.4754 -0.2639 2.4675 O 0 5 0 0 0 0 6.5125 3.3255 -0.0362 C 0 0 0 0 0 0 7.2424 3.6885 -0.9561 O 0 0 0 0 0 0 -0.0889 3.1613 -0.0014 C 0 0 0 0 0 0 6.8843 3.3953 1.2871 N 0 0 0 0 0 0 8.1777 3.8817 1.7020 C 0 0 0 0 0 0 -2.7240 -0.9018 2.2438 H 0 0 0 0 0 0 -1.5406 1.1222 -2.1408 H 0 0 0 0 0 0 -3.5501 -0.2455 -1.9389 H 0 0 0 0 0 0 -7.8797 -4.7262 0.3593 H 0 0 0 0 0 0 -8.7782 -3.3104 0.8709 H 0 0 0 0 0 0 -5.1264 0.8816 1.4018 H 0 0 0 0 0 0 -6.8223 0.6596 1.2662 H 0 0 0 0 0 0 -2.5075 -5.5175 -1.0393 H 0 0 0 0 0 0 -4.1922 -5.2564 -1.5178 H 0 0 0 0 0 0 -3.7922 -5.5988 0.1769 H 0 0 0 0 0 0 -2.5079 -3.4603 0.3009 H 0 0 0 0 0 0 -2.9201 -3.1182 -1.3909 H 0 0 0 0 0 0 0.8160 1.7938 -2.2132 H 0 0 0 0 0 0 1.2202 0.2930 -1.3760 H 0 0 0 0 0 0 2.7481 0.6957 0.8711 H 0 0 0 0 0 0 5.0097 1.4830 1.3985 H 0 0 0 0 0 0 4.9617 3.9699 -2.1373 H 0 0 0 0 0 0 2.7013 3.1654 -2.6699 H 0 0 0 0 0 0 0.8337 3.7375 0.1195 H 0 0 0 0 0 0 -0.6889 3.3300 0.9000 H 0 0 0 0 0 0 -0.6336 3.5632 -0.8631 H 0 0 0 0 0 0 6.2101 3.1784 2.0156 H 0 0 0 0 0 0 8.3426 3.5943 2.7430 H 0 0 0 0 0 0 8.1877 4.9709 1.6103 H 0 0 0 0 0 0 8.9581 3.4553 1.0663 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-14 > <Family> A > <PC_uM> 0.460000 > <TG_uM> 0.007400 > <RL_uM> 0.006800 > <set> 0 $$$$ 3-17 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 64 67 0 0 0 0 0 0 0 0999 V2000 -7.3797 -2.6040 0.7890 N 0 0 0 0 0 0 -7.2667 -3.8957 0.4841 C 0 0 0 0 0 0 -6.1437 -4.4720 0.0573 N 0 0 0 0 0 0 -5.0440 -3.6920 -0.0805 C 0 0 0 0 0 0 -5.0569 -2.3280 0.2138 C 0 0 0 0 0 0 -6.2816 -1.8371 0.6683 C 0 0 0 0 0 0 -3.8735 -1.4699 0.0578 C 0 0 0 0 0 0 -3.0037 -1.2410 1.1309 C 0 0 0 0 0 0 -1.8851 -0.4130 0.9512 C 0 0 0 0 0 0 -1.5811 0.2093 -0.2705 C 0 0 0 0 0 0 -2.4625 -0.0363 -1.3338 C 0 0 0 0 0 0 -3.5886 -0.8569 -1.1728 C 0 0 0 0 0 0 -8.3692 -4.6814 0.6154 N 0 0 0 0 0 0 -6.4737 -0.4977 0.9551 N 0 0 0 0 0 0 -0.4579 1.0338 -0.4414 N 0 0 0 0 0 0 -3.9243 -5.8598 -0.8598 C 0 0 0 0 0 0 -3.7802 -4.3692 -0.5746 C 0 0 0 0 0 0 0.6305 0.4159 -1.2243 C 0 0 0 0 0 0 1.9574 1.1033 -0.9740 C 0 0 0 0 0 0 2.5484 1.0770 0.2977 C 0 0 0 0 0 0 3.7691 1.7175 0.5294 C 0 0 0 0 0 0 4.4205 2.3912 -0.5099 C 0 0 0 0 0 0 3.8406 2.4155 -1.7834 C 0 0 0 0 0 0 2.6186 1.7753 -2.0127 C 0 0 0 0 0 0 -1.0287 -0.2030 2.0959 N 0 3 0 0 0 0 -1.2915 0.7557 2.8449 O 0 0 0 0 0 0 -0.1086 -1.0196 2.2821 O 0 5 0 0 0 0 5.7030 3.0659 -0.2333 C 0 0 0 0 0 0 -0.7769 2.4356 -0.7369 C 0 0 0 0 0 0 6.3122 3.1128 0.9121 N 0 0 0 0 0 0 7.4820 3.9812 0.6468 C 0 0 0 0 0 0 7.5697 4.0422 -0.8727 C 0 0 0 0 0 0 6.2607 3.6792 -1.3052 O 0 0 0 0 0 0 8.7266 3.3607 1.2709 C 0 0 0 0 0 0 7.2020 5.3570 1.2589 C 0 0 0 0 0 0 -3.1935 -1.6984 2.1004 H 0 0 0 0 0 0 -2.2856 0.4120 -2.3105 H 0 0 0 0 0 0 -4.2485 -1.0132 -2.0267 H 0 0 0 0 0 0 -8.3116 -5.6626 0.3875 H 0 0 0 0 0 0 -9.2369 -4.2778 0.9348 H 0 0 0 0 0 0 -5.7087 0.0328 1.3569 H 0 0 0 0 0 0 -7.4000 -0.2463 1.2846 H 0 0 0 0 0 0 -2.9726 -6.2692 -1.2137 H 0 0 0 0 0 0 -4.6782 -6.0452 -1.6325 H 0 0 0 0 0 0 -4.2143 -6.4116 0.0409 H 0 0 0 0 0 0 -2.9926 -4.2391 0.1770 H 0 0 0 0 0 0 -3.4530 -3.8781 -1.4982 H 0 0 0 0 0 0 0.3823 0.4392 -2.2932 H 0 0 0 0 0 0 0.7526 -0.6407 -0.9500 H 0 0 0 0 0 0 2.0536 0.5605 1.1190 H 0 0 0 0 0 0 4.2026 1.6868 1.5275 H 0 0 0 0 0 0 4.3247 2.9311 -2.6102 H 0 0 0 0 0 0 2.1843 1.8100 -3.0116 H 0 0 0 0 0 0 0.1008 3.0732 -0.5916 H 0 0 0 0 0 0 -1.5541 2.8098 -0.0603 H 0 0 0 0 0 0 -1.1205 2.5574 -1.7701 H 0 0 0 0 0 0 8.2774 3.3196 -1.2939 H 0 0 0 0 0 0 7.8206 5.0382 -1.2507 H 0 0 0 0 0 0 9.6169 3.9627 1.0598 H 0 0 0 0 0 0 8.9014 2.3497 0.8857 H 0 0 0 0 0 0 8.6227 3.2759 2.3585 H 0 0 0 0 0 0 8.0349 6.0456 1.0800 H 0 0 0 0 0 0 7.0494 5.2819 2.3416 H 0 0 0 0 0 0 6.2960 5.8060 0.8357 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 18 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 30 2 0 0 0 28 33 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-17 > <Family> A > <PC_uM> 0.950000 > <TG_uM> 0.014000 > <RL_uM> 0.015000 > <set> 2 $$$$ 3-22 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 56 59 0 0 0 0 0 0 0 0999 V2000 -6.9528 -0.4217 -0.4649 N 0 0 0 0 0 0 -7.2343 -1.5705 0.1478 C 0 0 0 0 0 0 -6.3243 -2.3642 0.7112 N 0 0 0 0 0 0 -5.0261 -1.9776 0.6577 C 0 0 0 0 0 0 -4.6259 -0.7933 0.0368 C 0 0 0 0 0 0 -5.6619 -0.0500 -0.5301 C 0 0 0 0 0 0 -3.2219 -0.3629 -0.0244 C 0 0 0 0 0 0 -2.4155 -0.6869 -1.1194 C 0 0 0 0 0 0 -1.0698 -0.2659 -1.1643 C 0 0 0 0 0 0 -0.4648 0.4842 -0.1415 C 0 0 0 0 0 0 -1.3060 0.7897 0.9475 C 0 0 0 0 0 0 -2.6484 0.3821 1.0098 C 0 0 0 0 0 0 -8.5358 -1.9617 0.2036 N 0 0 0 0 0 0 -5.4396 1.1719 -1.1393 N 0 0 0 0 0 0 0.8249 0.9727 -0.0643 N 0 0 0 0 0 0 -4.5895 -4.1784 1.8937 C 0 0 0 0 0 0 -4.0112 -2.8911 1.3170 C 0 0 0 0 0 0 1.8828 0.9096 -1.0568 C 0 0 0 0 0 0 3.1008 1.6526 -0.5528 C 0 0 0 0 0 0 4.1231 0.9735 0.1224 C 0 0 0 0 0 0 5.2444 1.6623 0.5968 C 0 0 0 0 0 0 5.3644 3.0488 0.4186 C 0 0 0 0 0 0 4.3307 3.7262 -0.2495 C 0 0 0 0 0 0 3.2109 3.0385 -0.7252 C 0 0 0 0 0 0 -0.3446 -0.6791 -2.3424 N 0 3 0 0 0 0 0.2665 -1.7612 -2.2924 O 0 0 0 0 0 0 -0.4047 0.0573 -3.3431 O 0 5 0 0 0 0 6.5671 3.8312 0.9064 C 0 0 0 0 0 0 7.4132 3.0504 1.7689 O 0 0 0 0 0 0 8.7387 3.2877 1.2849 C 0 0 0 0 0 0 8.5378 3.5339 -0.1839 C 0 0 0 0 0 0 7.3246 4.2907 -0.2292 O 0 0 0 0 0 0 -2.8285 -1.2686 -1.9431 H 0 0 0 0 0 0 -0.9184 1.3719 1.7848 H 0 0 0 0 0 0 -3.2401 0.6606 1.8817 H 0 0 0 0 0 0 -8.7759 -2.8328 0.6530 H 0 0 0 0 0 0 -9.2495 -1.3869 -0.2185 H 0 0 0 0 0 0 -4.5778 1.3142 -1.6542 H 0 0 0 0 0 0 -6.2605 1.6264 -1.5264 H 0 0 0 0 0 0 1.0811 1.4637 0.7930 H 0 0 0 0 0 0 -3.7929 -4.7797 2.3437 H 0 0 0 0 0 0 -5.0694 -4.7818 1.1156 H 0 0 0 0 0 0 -5.3322 -3.9688 2.6709 H 0 0 0 0 0 0 -3.5191 -2.3431 2.1290 H 0 0 0 0 0 0 -3.2474 -3.1647 0.5798 H 0 0 0 0 0 0 1.5596 1.3667 -1.9987 H 0 0 0 0 0 0 2.1593 -0.1301 -1.2623 H 0 0 0 0 0 0 4.0541 -0.1022 0.2827 H 0 0 0 0 0 0 6.0238 1.0999 1.1096 H 0 0 0 0 0 0 4.3956 4.8033 -0.4058 H 0 0 0 0 0 0 2.4225 3.5919 -1.2348 H 0 0 0 0 0 0 6.2293 4.7061 1.4738 H 0 0 0 0 0 0 9.3860 2.4338 1.4986 H 0 0 0 0 0 0 9.1288 4.1765 1.7921 H 0 0 0 0 0 0 8.3756 2.5992 -0.7316 H 0 0 0 0 0 0 9.3561 4.0888 -0.6487 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-22 > <Family> A > <PC_uM> 0.930000 > <TG_uM> 0.015000 > <RL_uM> 0.016000 > <set> 1 $$$$ 3-25 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 51 53 0 0 0 0 0 0 0 0999 V2000 -6.5290 -0.2867 0.9937 N 0 0 0 0 0 0 -6.8684 -1.3744 0.3041 C 0 0 0 0 0 0 -6.0133 -2.1142 -0.4009 N 0 0 0 0 0 0 -4.7131 -1.7316 -0.4237 C 0 0 0 0 0 0 -4.2529 -0.6131 0.2727 C 0 0 0 0 0 0 -5.2338 0.0752 0.9885 C 0 0 0 0 0 0 -2.8464 -0.1844 0.2541 C 0 0 0 0 0 0 -1.9088 -0.7308 1.1355 C 0 0 0 0 0 0 -0.5650 -0.2993 1.1063 C 0 0 0 0 0 0 -0.0916 0.6802 0.2170 C 0 0 0 0 0 0 -1.0629 1.2067 -0.6576 C 0 0 0 0 0 0 -2.4035 0.7902 -0.6447 C 0 0 0 0 0 0 -8.1736 -1.7571 0.3168 N 0 0 0 0 0 0 -4.9511 1.2324 1.6916 N 0 0 0 0 0 0 1.1752 1.2179 0.1038 N 0 0 0 0 0 0 -4.4263 -3.7248 -2.0070 C 0 0 0 0 0 0 -3.7646 -2.5795 -1.2486 C 0 0 0 0 0 0 2.3483 0.9728 0.9234 C 0 0 0 0 0 0 3.4559 1.9216 0.5171 C 0 0 0 0 0 0 3.5591 3.1888 1.1087 C 0 0 0 0 0 0 4.5677 4.0785 0.7225 C 0 0 0 0 0 0 5.4888 3.7127 -0.2661 C 0 0 0 0 0 0 5.3741 2.4561 -0.8761 C 0 0 0 0 0 0 4.3661 1.5680 -0.4882 C 0 0 0 0 0 0 0.3064 -0.9615 2.0486 N 0 3 0 0 0 0 0.3369 -0.5219 3.2121 O 0 0 0 0 0 0 0.9469 -1.9487 1.6456 O 0 5 0 0 0 0 6.5795 4.6238 -0.7193 C 0 0 0 0 0 0 7.1333 4.4714 -1.8058 O 0 0 0 0 0 0 6.9620 5.6252 0.1251 N 0 0 0 0 0 0 -2.2164 -1.4954 1.8486 H 0 0 0 0 0 0 -0.7832 1.9780 -1.3767 H 0 0 0 0 0 0 -3.1002 1.2478 -1.3474 H 0 0 0 0 0 0 -8.4585 -2.5754 -0.2002 H 0 0 0 0 0 0 -8.8474 -1.2202 0.8420 H 0 0 0 0 0 0 -4.0496 1.3193 2.1478 H 0 0 0 0 0 0 -5.7331 1.6505 2.1851 H 0 0 0 0 0 0 1.3310 1.8677 -0.6681 H 0 0 0 0 0 0 -3.6761 -4.2787 -2.5805 H 0 0 0 0 0 0 -5.1811 -3.3536 -2.7086 H 0 0 0 0 0 0 -4.9127 -4.4279 -1.3219 H 0 0 0 0 0 0 -3.0020 -3.0029 -0.5850 H 0 0 0 0 0 0 -3.2600 -1.9370 -1.9796 H 0 0 0 0 0 0 2.6964 -0.0588 0.8022 H 0 0 0 0 0 0 2.1245 1.1327 1.9841 H 0 0 0 0 0 0 2.8454 3.4952 1.8733 H 0 0 0 0 0 0 4.5987 5.0581 1.1920 H 0 0 0 0 0 0 6.0712 2.1578 -1.6574 H 0 0 0 0 0 0 4.2944 0.5975 -0.9781 H 0 0 0 0 0 0 7.7048 6.2614 -0.1441 H 0 0 0 0 0 0 6.5862 5.7614 1.0562 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-25 > <Family> A > <PC_uM> 0.530000 > <TG_uM> 0.003700 > <RL_uM> 0.007500 > <set> 0 $$$$ 3-26 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 54 56 0 0 0 0 0 0 0 0999 V2000 -7.0952 -0.5413 0.6117 N 0 0 0 0 0 0 -7.3909 -1.6660 -0.0381 C 0 0 0 0 0 0 -6.4898 -2.4556 -0.6213 N 0 0 0 0 0 0 -5.1871 -2.0863 -0.5566 C 0 0 0 0 0 0 -4.7722 -0.9274 0.1013 C 0 0 0 0 0 0 -5.7996 -0.1894 0.6912 C 0 0 0 0 0 0 -3.3641 -0.5099 0.1667 C 0 0 0 0 0 0 -2.5061 -1.0059 1.1524 C 0 0 0 0 0 0 -1.1583 -0.5911 1.1995 C 0 0 0 0 0 0 -0.6038 0.3246 0.2891 C 0 0 0 0 0 0 -1.4955 0.7999 -0.6930 C 0 0 0 0 0 0 -2.8389 0.3973 -0.7581 C 0 0 0 0 0 0 -8.6982 -2.0336 -0.1167 N 0 0 0 0 0 0 -5.5604 1.0073 1.3427 N 0 0 0 0 0 0 0.6729 0.8506 0.2514 N 0 0 0 0 0 0 -4.7862 -4.2107 -1.9322 C 0 0 0 0 0 0 -4.1833 -2.9904 -1.2454 C 0 0 0 0 0 0 1.7445 0.7032 1.2201 C 0 0 0 0 0 0 2.8637 1.6669 0.8881 C 0 0 0 0 0 0 2.7968 3.0022 1.3114 C 0 0 0 0 0 0 3.8197 3.9000 0.9940 C 0 0 0 0 0 0 4.9282 3.4756 0.2506 C 0 0 0 0 0 0 4.9885 2.1496 -0.1959 C 0 0 0 0 0 0 3.9615 1.2532 0.1203 C 0 0 0 0 0 0 -0.3681 -1.2105 2.2377 N 0 3 0 0 0 0 -0.4501 -0.7349 3.3844 O 0 0 0 0 0 0 0.3191 -2.1994 1.9268 O 0 5 0 0 0 0 5.9950 4.4690 -0.0670 C 0 0 0 0 0 0 5.7277 5.6669 -0.1390 O 0 0 0 0 0 0 7.2678 3.9748 -0.2398 N 0 0 0 0 0 0 8.3933 4.8255 -0.5433 C 0 0 0 0 0 0 -2.8786 -1.7196 1.8868 H 0 0 0 0 0 0 -1.1498 1.5190 -1.4369 H 0 0 0 0 0 0 -3.4724 0.8117 -1.5425 H 0 0 0 0 0 0 -8.9498 -2.8768 -0.6106 H 0 0 0 0 0 0 -9.4080 -1.4543 0.3062 H 0 0 0 0 0 0 -4.6970 1.1161 1.8637 H 0 0 0 0 0 0 -6.3745 1.4613 1.7443 H 0 0 0 0 0 0 0.9115 1.4245 -0.5580 H 0 0 0 0 0 0 -3.9974 -4.8044 -2.4053 H 0 0 0 0 0 0 -5.4998 -3.9180 -2.7097 H 0 0 0 0 0 0 -5.3066 -4.8538 -1.2145 H 0 0 0 0 0 0 -3.4574 -3.3430 -0.5036 H 0 0 0 0 0 0 -3.6429 -2.4072 -2.0003 H 0 0 0 0 0 0 2.1316 -0.3213 1.2138 H 0 0 0 0 0 0 1.3906 0.9252 2.2331 H 0 0 0 0 0 0 1.9421 3.3509 1.8905 H 0 0 0 0 0 0 3.7470 4.9310 1.3361 H 0 0 0 0 0 0 5.8132 1.7984 -0.8115 H 0 0 0 0 0 0 4.0217 0.2278 -0.2434 H 0 0 0 0 0 0 7.4577 2.9911 -0.0707 H 0 0 0 0 0 0 8.7084 5.3278 0.3749 H 0 0 0 0 0 0 8.1082 5.5731 -1.2883 H 0 0 0 0 0 0 9.2071 4.2055 -0.9261 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-26 > <Family> A > <PC_uM> 0.580000 > <TG_uM> 0.004300 > <RL_uM> 0.006000 > <set> 0 $$$$ 3-28 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 64 67 0 0 0 0 0 0 0 0999 V2000 -7.7198 -0.5169 0.1865 N 0 0 0 0 0 0 -7.8881 -1.7964 -0.1440 C 0 0 0 0 0 0 -6.9079 -2.6024 -0.5498 N 0 0 0 0 0 0 -5.6573 -2.0866 -0.6356 C 0 0 0 0 0 0 -5.3751 -0.7584 -0.3125 C 0 0 0 0 0 0 -6.4747 -0.0134 0.1162 C 0 0 0 0 0 0 -4.0247 -0.1856 -0.4110 C 0 0 0 0 0 0 -3.1528 -0.2024 0.6828 C 0 0 0 0 0 0 -1.8623 0.3539 0.5728 C 0 0 0 0 0 0 -1.3919 0.9559 -0.6159 C 0 0 0 0 0 0 -2.2808 0.9355 -1.7028 C 0 0 0 0 0 0 -3.5701 0.3874 -1.6040 C 0 0 0 0 0 0 -9.1425 -2.3168 -0.0660 N 0 0 0 0 0 0 -6.3726 1.3302 0.4292 N 0 0 0 0 0 0 -0.1127 1.4744 -0.7433 N 0 0 0 0 0 0 -5.0114 -4.4548 -1.3675 C 0 0 0 0 0 0 -4.5625 -3.0195 -1.1156 C 0 0 0 0 0 0 0.4368 2.0477 -1.9616 C 0 0 0 0 0 0 1.8547 2.5130 -1.7074 C 0 0 0 0 0 0 2.9137 1.5896 -1.6968 C 0 0 0 0 0 0 4.2205 2.0121 -1.4447 C 0 0 0 0 0 0 4.4694 3.3635 -1.1878 C 0 0 0 0 0 0 3.4296 4.2960 -1.1994 C 0 0 0 0 0 0 2.1244 3.8673 -1.4497 C 0 0 0 0 0 0 -1.0101 0.2681 1.7563 N 0 3 0 0 0 0 -0.3373 1.2660 2.0757 O 0 0 0 0 0 0 -1.0113 -0.8013 2.3962 O 0 5 0 0 0 0 5.8508 3.8216 -0.9394 C 0 0 0 0 0 0 6.4165 4.4325 -1.8466 O 0 0 0 0 0 0 6.4364 3.5369 0.2889 N 0 0 0 0 0 0 7.8282 3.9141 0.5350 C 0 0 0 0 0 0 5.7440 2.9469 1.4417 C 0 0 0 0 0 0 6.5046 1.7299 1.9612 C 0 0 0 0 0 0 7.9631 2.0764 2.2584 C 0 0 0 0 0 0 8.6318 2.7198 1.0443 C 0 0 0 0 0 0 -3.4773 -0.6468 1.6231 H 0 0 0 0 0 0 -1.9971 1.3580 -2.6651 H 0 0 0 0 0 0 -4.2179 0.4154 -2.4804 H 0 0 0 0 0 0 -9.2969 -3.2828 -0.3123 H 0 0 0 0 0 0 -9.9088 -1.7338 0.2356 H 0 0 0 0 0 0 -5.5224 1.6673 0.8670 H 0 0 0 0 0 0 -7.2299 1.7766 0.7383 H 0 0 0 0 0 0 0.4209 1.6536 0.1084 H 0 0 0 0 0 0 -4.1645 -5.0600 -1.7065 H 0 0 0 0 0 0 -5.7870 -4.5000 -2.1393 H 0 0 0 0 0 0 -5.4091 -4.9119 -0.4551 H 0 0 0 0 0 0 -3.7623 -3.0427 -0.3668 H 0 0 0 0 0 0 -4.1447 -2.6222 -2.0481 H 0 0 0 0 0 0 -0.1728 2.8953 -2.2977 H 0 0 0 0 0 0 0.4464 1.3061 -2.7699 H 0 0 0 0 0 0 2.7198 0.5340 -1.8847 H 0 0 0 0 0 0 5.0346 1.2907 -1.4460 H 0 0 0 0 0 0 3.6290 5.3484 -1.0093 H 0 0 0 0 0 0 1.3149 4.5968 -1.4444 H 0 0 0 0 0 0 7.8239 4.7197 1.2784 H 0 0 0 0 0 0 8.2938 4.3095 -0.3732 H 0 0 0 0 0 0 4.7149 2.6692 1.2069 H 0 0 0 0 0 0 5.6944 3.7217 2.2167 H 0 0 0 0 0 0 6.4700 0.9304 1.2107 H 0 0 0 0 0 0 6.0214 1.3470 2.8668 H 0 0 0 0 0 0 8.5095 1.1719 2.5479 H 0 0 0 0 0 0 8.0091 2.7671 3.1092 H 0 0 0 0 0 0 9.6483 3.0367 1.3023 H 0 0 0 0 0 0 8.7173 1.9729 0.2455 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 35 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-28 > <Family> A > <PC_uM> 2.200000 > <TG_uM> 0.140000 > <RL_uM> 0.270000 > <set> 2 $$$$ 3-27 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 59 0 0 0 0 0 0 0 0999 V2000 -7.1917 -0.6984 -1.1557 N 0 0 0 0 0 0 -7.4542 -1.8381 -0.5177 C 0 0 0 0 0 0 -6.5436 -2.5618 0.1319 N 0 0 0 0 0 0 -5.2665 -2.1076 0.1488 C 0 0 0 0 0 0 -4.8868 -0.9273 -0.4919 C 0 0 0 0 0 0 -5.9198 -0.2617 -1.1534 C 0 0 0 0 0 0 -3.5065 -0.4224 -0.4765 C 0 0 0 0 0 0 -2.5796 -0.8255 -1.4419 C 0 0 0 0 0 0 -1.2587 -0.3300 -1.4136 C 0 0 0 0 0 0 -0.7987 0.5774 -0.4440 C 0 0 0 0 0 0 -1.7595 0.9602 0.5140 C 0 0 0 0 0 0 -3.0781 0.4778 0.5033 C 0 0 0 0 0 0 -8.7355 -2.2950 -0.5283 N 0 0 0 0 0 0 -5.7187 0.9453 -1.7988 N 0 0 0 0 0 0 0.4528 1.1457 -0.3052 N 0 0 0 0 0 0 -4.8159 -4.2032 1.5517 C 0 0 0 0 0 0 -4.2521 -2.9419 0.9069 C 0 0 0 0 0 0 1.6286 0.9698 -1.1380 C 0 0 0 0 0 0 2.7608 1.8245 -0.6093 C 0 0 0 0 0 0 3.5931 1.3450 0.4149 C 0 0 0 0 0 0 4.6321 2.1342 0.9122 C 0 0 0 0 0 0 4.8496 3.4098 0.3804 C 0 0 0 0 0 0 4.0083 3.9125 -0.6160 C 0 0 0 0 0 0 2.9692 3.1201 -1.1095 C 0 0 0 0 0 0 -0.4026 -0.8327 -2.4616 N 0 3 0 0 0 0 0.2403 -1.8722 -2.2301 O 0 0 0 0 0 0 -0.3885 -0.2139 -3.5405 O 0 5 0 0 0 0 5.9328 4.2683 0.9126 C 0 0 0 0 0 0 5.6111 5.3439 1.4196 O 0 0 0 0 0 0 7.2492 3.8216 0.8293 N 0 0 0 0 0 0 8.3012 4.5531 1.5211 C 0 0 0 0 0 0 7.6863 2.6565 0.0626 C 0 0 0 0 0 0 -2.8783 -1.5257 -2.2216 H 0 0 0 0 0 0 -1.4883 1.6632 1.3028 H 0 0 0 0 0 0 -3.7677 0.8214 1.2741 H 0 0 0 0 0 0 -8.9613 -3.1561 -0.0531 H 0 0 0 0 0 0 -9.4491 -1.7730 -1.0143 H 0 0 0 0 0 0 -4.8336 1.1095 -2.2659 H 0 0 0 0 0 0 -6.5337 1.3423 -2.2548 H 0 0 0 0 0 0 0.5850 1.7815 0.4823 H 0 0 0 0 0 0 -4.0222 -4.7439 2.0774 H 0 0 0 0 0 0 -5.2427 -4.8772 0.8011 H 0 0 0 0 0 0 -5.5980 -3.9623 2.2793 H 0 0 0 0 0 0 -3.8072 -2.3251 1.6968 H 0 0 0 0 0 0 -3.4534 -3.2406 0.2179 H 0 0 0 0 0 0 1.4177 1.2618 -2.1724 H 0 0 0 0 0 0 1.9511 -0.0771 -1.1396 H 0 0 0 0 0 0 3.4302 0.3520 0.8327 H 0 0 0 0 0 0 5.2623 1.7530 1.7129 H 0 0 0 0 0 0 4.1597 4.9144 -1.0124 H 0 0 0 0 0 0 2.3191 3.5193 -1.8873 H 0 0 0 0 0 0 8.8439 3.8592 2.1698 H 0 0 0 0 0 0 7.8995 5.3661 2.1313 H 0 0 0 0 0 0 8.9860 4.9710 0.7776 H 0 0 0 0 0 0 8.5875 2.9191 -0.5003 H 0 0 0 0 0 0 6.9291 2.3214 -0.6484 H 0 0 0 0 0 0 7.9185 1.8482 0.7620 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M CHG 2 25 1 27 -1 M END > <Name> 3-27 > <Family> A > <PC_uM> 1.300000 > <TG_uM> 0.007900 > <RL_uM> 0.008900 > <set> 0 $$$$ 4-4a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 40 41 0 0 0 0 0 0 0 0999 V2000 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0.4262 0.4185 1.1614 H 0 0 0 0 0 0 -0.2661 3.4688 -2.6934 H 0 0 0 0 0 0 -2.1146 2.0414 -1.9262 H 0 0 0 0 0 0 -5.2400 -3.0415 1.0788 H 0 0 0 0 0 0 -5.8633 -1.7126 2.0380 H 0 0 0 0 0 0 -2.1930 2.4786 1.6691 H 0 0 0 0 0 0 -3.8238 2.2354 2.1458 H 0 0 0 0 0 0 -0.8402 -3.4888 -2.3751 H 0 0 0 0 0 0 -2.5676 -3.1472 -2.1847 H 0 0 0 0 0 0 -1.6329 -3.7939 -0.8220 H 0 0 0 0 0 0 -0.2606 -1.7116 -0.7716 H 0 0 0 0 0 0 -1.1837 -1.0717 -2.1455 H 0 0 0 0 0 0 5.8561 1.3907 2.1646 H 0 0 0 0 0 0 4.3223 2.2716 2.1987 H 0 0 0 0 0 0 5.4590 2.5100 0.8291 H 0 0 0 0 0 0 5.9210 -0.7361 1.0996 H 0 0 0 0 0 0 5.9156 0.0519 -0.5099 H 0 0 0 0 0 0 4.6824 -1.1784 -0.0994 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > <Name> 4-4a > <Family> A > <PC_uM> 2.800000 > <TG_uM> 0.310000 > <RL_uM> 18.900000 > <set> 0 $$$$ 4-4b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 41 42 0 0 0 0 0 0 0 0999 V2000 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0.2134 0.1428 -1.1742 H 0 0 0 0 0 0 -0.2064 3.4460 2.5092 H 0 0 0 0 0 0 -2.1509 2.0833 1.8709 H 0 0 0 0 0 0 -5.6318 -2.9789 -0.7498 H 0 0 0 0 0 0 -6.2078 -1.6737 -1.7693 H 0 0 0 0 0 0 -3.9591 2.1407 -2.1579 H 0 0 0 0 0 0 -2.3047 2.3184 -1.7363 H 0 0 0 0 0 0 -1.1591 -3.4841 2.5996 H 0 0 0 0 0 0 -2.0035 -3.8267 1.0818 H 0 0 0 0 0 0 -2.8719 -3.0668 2.4299 H 0 0 0 0 0 0 -1.3902 -1.0669 2.2536 H 0 0 0 0 0 0 -0.5325 -1.8215 0.8957 H 0 0 0 0 0 0 3.0853 0.1191 0.7956 H 0 0 0 0 0 0 4.9524 -1.2424 0.7077 H 0 0 0 0 0 0 6.0664 0.1422 0.7459 H 0 0 0 0 0 0 6.1541 -1.0523 -0.5689 H 0 0 0 0 0 0 5.9030 0.4255 -2.2874 H 0 0 0 0 0 0 5.3875 1.9799 -1.6031 H 0 0 0 0 0 0 4.2896 1.0407 -2.6423 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > <Name> 4-4b > <Family> A > <PC_uM> 10.600000 > <TG_uM> N/A > <RL_uM> 3.500000 > <set> 0 $$$$ 4-4c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 37 38 0 0 0 0 0 0 0 0999 V2000 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0.7399 -0.2822 0.9982 H 0 0 0 0 0 0 0.5283 2.6724 -2.9849 H 0 0 0 0 0 0 -1.5422 1.7073 -2.0770 H 0 0 0 0 0 0 -5.5252 -2.4835 1.2534 H 0 0 0 0 0 0 -5.8055 -1.0305 2.1941 H 0 0 0 0 0 0 -1.3529 2.2717 1.5315 H 0 0 0 0 0 0 -2.9732 2.3934 2.0833 H 0 0 0 0 0 0 -1.4771 -3.9548 -2.3403 H 0 0 0 0 0 0 -3.0899 -3.2729 -2.0749 H 0 0 0 0 0 0 -2.2155 -4.0379 -0.7335 H 0 0 0 0 0 0 -0.4635 -2.2683 -0.8627 H 0 0 0 0 0 0 -1.3300 -1.5086 -2.2124 H 0 0 0 0 0 0 4.5151 1.4056 2.8571 H 0 0 0 0 0 0 6.2534 0.0824 2.1544 H 0 0 0 0 0 0 5.8058 0.5258 0.4889 H 0 0 0 0 0 0 5.0602 -0.9117 1.2838 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > <Name> 4-4c > <Family> A > <PC_uM> 4.600000 > <TG_uM> N/A > <RL_uM> 2.300000 > <set> 1 $$$$ 4-10a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 43 44 0 0 0 0 0 0 0 0999 V2000 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0.0168 -0.4847 -1.2550 H 0 0 0 0 0 0 0.0690 2.8676 2.4043 H 0 0 0 0 0 0 -1.9965 1.6256 1.9242 H 0 0 0 0 0 0 -5.9795 -3.2165 -0.4132 H 0 0 0 0 0 0 -6.5528 -1.8588 -1.3630 H 0 0 0 0 0 0 -4.1088 1.8136 -1.8865 H 0 0 0 0 0 0 -2.4172 1.8839 -1.6049 H 0 0 0 0 0 0 -1.2105 -2.5718 3.4892 H 0 0 0 0 0 0 -2.9257 -2.2715 3.1613 H 0 0 0 0 0 0 -1.7661 -0.9379 3.0946 H 0 0 0 0 0 0 -0.6233 -2.0738 1.1298 H 0 0 0 0 0 0 -1.7828 -3.3743 1.2289 H 0 0 0 0 0 0 5.3452 -1.8808 -0.3990 H 0 0 0 0 0 0 4.9960 -2.4357 -2.0668 H 0 0 0 0 0 0 3.8119 -2.7213 -0.7697 H 0 0 0 0 0 0 4.0291 0.9384 -2.7031 H 0 0 0 0 0 0 5.2729 -0.2674 -2.9736 H 0 0 0 0 0 0 6.2230 1.7701 -1.8916 H 0 0 0 0 0 0 6.3990 0.3642 -0.8275 H 0 0 0 0 0 0 5.1373 1.5594 -0.5059 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > <Name> 4-10a > <Family> A > <PC_uM> 14.100000 > <TG_uM> N/A > <RL_uM> 202.000000 > <set> 1 $$$$ 4-10b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 46 47 0 0 0 0 0 0 0 0999 V2000 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 -0.5745 -0.6081 -0.6579 H 0 0 0 0 0 0 -0.3694 2.9062 2.8406 H 0 0 0 0 0 0 -2.4800 1.7128 2.4398 H 0 0 0 0 0 0 -6.6401 -3.1046 0.3652 H 0 0 0 0 0 0 -7.1844 -1.7712 -0.6348 H 0 0 0 0 0 0 -4.6353 1.7951 -1.3470 H 0 0 0 0 0 0 -2.9385 1.8235 -1.0907 H 0 0 0 0 0 0 -1.8021 -2.4364 4.1834 H 0 0 0 0 0 0 -3.5112 -2.0941 3.8648 H 0 0 0 0 0 0 -2.3095 -0.8046 3.7213 H 0 0 0 0 0 0 -1.2337 -2.0668 1.7960 H 0 0 0 0 0 0 -2.4342 -3.3216 1.9701 H 0 0 0 0 0 0 4.6688 -2.1930 0.2017 H 0 0 0 0 0 0 4.3151 -2.7628 -1.4602 H 0 0 0 0 0 0 3.1043 -2.9718 -0.1732 H 0 0 0 0 0 0 3.4939 0.6301 -2.1772 H 0 0 0 0 0 0 4.6856 -0.6328 -2.4131 H 0 0 0 0 0 0 5.8184 -0.0187 -0.2658 H 0 0 0 0 0 0 4.6071 1.2174 0.0411 H 0 0 0 0 0 0 6.6605 2.2136 -0.9086 H 0 0 0 0 0 0 5.3083 2.4336 -2.0322 H 0 0 0 0 0 0 6.5298 1.1844 -2.3453 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > <Name> 4-10b > <Family> A > <PC_uM> 10.200000 > <TG_uM> N/A > <RL_uM> >4 > <set> 0 $$$$ 4-10c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 52 0 0 0 0 0 0 0 0999 V2000 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 -1.5329 -0.4199 -0.7318 H 0 0 0 0 0 0 -1.1768 2.4443 3.3042 H 0 0 0 0 0 0 -3.3173 1.3642 2.7658 H 0 0 0 0 0 0 -7.6303 -2.9524 0.0463 H 0 0 0 0 0 0 -8.1415 -1.4867 -0.7688 H 0 0 0 0 0 0 -5.4994 2.0759 -1.0254 H 0 0 0 0 0 0 -3.8025 2.0278 -0.7735 H 0 0 0 0 0 0 -2.7984 -2.9361 3.8951 H 0 0 0 0 0 0 -4.5020 -2.5440 3.6066 H 0 0 0 0 0 0 -3.2965 -1.2518 3.6713 H 0 0 0 0 0 0 -2.1941 -2.2242 1.5973 H 0 0 0 0 0 0 -3.4050 -3.4811 1.5645 H 0 0 0 0 0 0 3.4560 -2.4644 -0.8101 H 0 0 0 0 0 0 2.8943 -2.4254 -2.5120 H 0 0 0 0 0 0 1.7680 -2.8824 -1.2126 H 0 0 0 0 0 0 2.6434 1.1762 -1.8494 H 0 0 0 0 0 0 3.2167 -0.0475 -2.9560 H 0 0 0 0 0 0 3.7120 0.9167 0.6862 H 0 0 0 0 0 0 5.9374 1.0353 1.7559 H 0 0 0 0 0 0 7.9742 0.4377 0.4677 H 0 0 0 0 0 0 7.7770 -0.2787 -1.9007 H 0 0 0 0 0 0 5.5629 -0.3995 -2.9848 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > <Name> 4-10c > <Family> A > <PC_uM> 2.800000 > <TG_uM> N/A > <RL_uM> 1.800000 > <set> 0 $$$$ 4-10d Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 58 0 0 0 0 0 0 0 0999 V2000 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 -1.4399 -0.7095 -0.2024 H 0 0 0 0 0 0 -0.7865 2.5220 3.5079 H 0 0 0 0 0 0 -3.0059 1.5348 3.1335 H 0 0 0 0 0 0 -7.6728 -2.7217 0.9673 H 0 0 0 0 0 0 -8.0770 -1.3554 -0.0545 H 0 0 0 0 0 0 -5.1840 1.9263 -0.8031 H 0 0 0 0 0 0 -3.4938 1.7892 -0.5420 H 0 0 0 0 0 0 -2.8517 -2.5416 4.8013 H 0 0 0 0 0 0 -4.5312 -2.1085 4.4382 H 0 0 0 0 0 0 -3.2654 -0.8760 4.3635 H 0 0 0 0 0 0 -2.1869 -2.1538 2.4471 H 0 0 0 0 0 0 -3.4658 -3.3385 2.5420 H 0 0 0 0 0 0 3.7174 -2.7172 0.2332 H 0 0 0 0 0 0 3.2350 -3.1426 -1.4393 H 0 0 0 0 0 0 2.0863 -3.3690 -0.0993 H 0 0 0 0 0 0 2.5879 0.3146 -1.8938 H 0 0 0 0 0 0 3.7059 -0.9806 -2.2568 H 0 0 0 0 0 0 4.9502 -0.6051 -0.1722 H 0 0 0 0 0 0 3.8873 0.6818 0.3389 H 0 0 0 0 0 0 6.3469 1.4890 0.4588 H 0 0 0 0 0 0 6.9637 2.2812 -0.9827 H 0 0 0 0 0 0 4.5069 3.0376 -0.4395 H 0 0 0 0 0 0 3.3856 2.3263 -1.5884 H 0 0 0 0 0 0 4.3721 4.2509 -2.6275 H 0 0 0 0 0 0 4.9243 2.8040 -3.4832 H 0 0 0 0 0 0 6.0143 3.6588 -2.3746 H 0 0 0 0 0 0 8.4106 0.4340 -0.5033 H 0 0 0 0 0 0 7.5500 0.0919 -2.0106 H 0 0 0 0 0 0 7.0836 -0.7281 -0.5079 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 28 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > <Name> 4-10d > <Family> A > <PC_uM> 18.200000 > <TG_uM> N/A > <RL_uM> 17.300000 > <set> 1 $$$$ 4-10e Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 46 47 0 0 0 0 0 0 0 0999 V2000 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 -0.0124 0.1220 0.7445 H 0 0 0 0 0 0 0.0466 2.9696 -3.3205 H 0 0 0 0 0 0 -2.0379 1.8530 -2.6498 H 0 0 0 0 0 0 -6.0560 -2.5820 0.3318 H 0 0 0 0 0 0 -6.5937 -1.1119 1.1219 H 0 0 0 0 0 0 -2.3945 2.5596 0.8478 H 0 0 0 0 0 0 -4.0812 2.5567 1.1647 H 0 0 0 0 0 0 -1.4397 -3.8469 -2.5940 H 0 0 0 0 0 0 -3.1178 -3.2808 -2.6140 H 0 0 0 0 0 0 -2.4133 -3.9237 -1.1176 H 0 0 0 0 0 0 -0.7926 -2.0298 -1.0626 H 0 0 0 0 0 0 -1.4832 -1.3957 -2.5697 H 0 0 0 0 0 0 3.8282 -2.2517 0.5517 H 0 0 0 0 0 0 5.2870 -1.7127 1.3804 H 0 0 0 0 0 0 5.2169 0.2993 2.3868 H 0 0 0 0 0 0 3.8853 1.4070 2.1364 H 0 0 0 0 0 0 5.9849 2.4938 1.4533 H 0 0 0 0 0 0 5.0121 2.2224 -0.0032 H 0 0 0 0 0 0 6.3800 1.1627 0.3597 H 0 0 0 0 0 0 5.7933 -2.5275 -0.9278 H 0 0 0 0 0 0 6.1789 -0.8056 -0.7949 H 0 0 0 0 0 0 4.6976 -1.3149 -1.6142 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 24 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > <Name> 4-10e > <Family> A > <PC_uM> 29.300000 > <TG_uM> N/A > <RL_uM> 17.700000 > <set> 0 $$$$ 4-10f Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 58 59 0 0 0 0 0 0 0 0999 V2000 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0.2608 -0.0951 -1.0930 H 0 0 0 0 0 0 -1.0039 4.4676 0.3867 H 0 0 0 0 0 0 -2.7545 2.7885 -0.0049 H 0 0 0 0 0 0 -5.5279 -3.2732 -0.7557 H 0 0 0 0 0 0 -5.8936 -2.5340 -2.3031 H 0 0 0 0 0 0 -2.1218 1.4961 -3.1550 H 0 0 0 0 0 0 -3.6478 1.0101 -3.7732 H 0 0 0 0 0 0 -1.9012 -1.9625 3.3126 H 0 0 0 0 0 0 -2.4237 -2.9649 1.9507 H 0 0 0 0 0 0 -3.5356 -1.7754 2.6567 H 0 0 0 0 0 0 -2.0084 0.0669 1.9438 H 0 0 0 0 0 0 -0.9128 -1.1252 1.2159 H 0 0 0 0 0 0 4.9967 1.9668 2.6042 H 0 0 0 0 0 0 3.3610 1.4403 2.2243 H 0 0 0 0 0 0 4.1934 2.5919 1.1611 H 0 0 0 0 0 0 5.7322 -2.0813 -2.2704 H 0 0 0 0 0 0 6.2026 -1.6694 -0.6385 H 0 0 0 0 0 0 6.1857 -0.4198 -1.9076 H 0 0 0 0 0 0 3.7363 -1.3797 -3.3053 H 0 0 0 0 0 0 3.9403 0.3409 -2.9345 H 0 0 0 0 0 0 2.4557 -0.5079 -2.4769 H 0 0 0 0 0 0 3.6035 -3.0703 -1.3877 H 0 0 0 0 0 0 2.4360 -2.0912 -0.4946 H 0 0 0 0 0 0 3.9423 -2.5884 0.2751 H 0 0 0 0 0 0 6.8316 1.5324 1.2502 H 0 0 0 0 0 0 6.1688 1.7366 -0.3784 H 0 0 0 0 0 0 6.9386 0.2186 0.1153 H 0 0 0 0 0 0 5.6761 -0.3734 2.7803 H 0 0 0 0 0 0 5.6011 -1.5043 1.4388 H 0 0 0 0 0 0 4.1134 -1.0223 2.2598 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 M END > <Name> 4-10f > <Family> A > <PC_uM> >11 > <TG_uM> N/A > <RL_uM> >11 > <set> 0 $$$$ 4-10g Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 44 46 0 0 0 0 0 0 0 0999 V2000 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 -0.0129 -0.4409 -0.9307 H 0 0 0 0 0 0 -0.3350 2.9666 2.6641 H 0 0 0 0 0 0 -2.3200 1.6510 2.0561 H 0 0 0 0 0 0 -5.9586 -3.3598 -0.4913 H 0 0 0 0 0 0 -6.5049 -2.0358 -1.5027 H 0 0 0 0 0 0 -2.4880 1.8404 -1.5020 H 0 0 0 0 0 0 -4.1511 1.7098 -1.9051 H 0 0 0 0 0 0 -1.5242 -2.4893 3.7502 H 0 0 0 0 0 0 -3.2189 -2.2537 3.2892 H 0 0 0 0 0 0 -2.1023 -0.8822 3.2844 H 0 0 0 0 0 0 -0.7774 -2.0105 1.4325 H 0 0 0 0 0 0 -1.8985 -3.3477 1.4683 H 0 0 0 0 0 0 4.2584 -2.5442 -0.8702 H 0 0 0 0 0 0 4.7883 -1.8149 0.6810 H 0 0 0 0 0 0 6.6411 -2.3063 -1.2851 H 0 0 0 0 0 0 6.7185 -0.8218 -0.3149 H 0 0 0 0 0 0 5.4185 -1.1597 -3.0516 H 0 0 0 0 0 0 6.6097 0.0682 -2.5795 H 0 0 0 0 0 0 4.9820 1.2379 -1.2162 H 0 0 0 0 0 0 3.9214 0.6104 -2.5254 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > <Name> 4-10g > <Family> A > <PC_uM> >11 > <TG_uM> N/A > <RL_uM> >11 > <set> 1 $$$$ 4-10h Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0.0290 -0.3372 -0.5556 H 0 0 0 0 0 0 0.1751 2.8925 3.2111 H 0 0 0 0 0 0 -1.8919 1.6399 2.7644 H 0 0 0 0 0 0 -5.8930 -3.1818 0.4058 H 0 0 0 0 0 0 -6.5219 -1.7993 -0.4702 H 0 0 0 0 0 0 -2.4511 2.0116 -0.7333 H 0 0 0 0 0 0 -4.1512 1.9256 -0.9523 H 0 0 0 0 0 0 -0.9905 -2.5991 4.1520 H 0 0 0 0 0 0 -2.7208 -2.3125 3.8995 H 0 0 0 0 0 0 -1.5820 -0.9609 3.8351 H 0 0 0 0 0 0 -0.5003 -2.0129 1.7907 H 0 0 0 0 0 0 -1.6384 -3.3324 1.8882 H 0 0 0 0 0 0 4.1335 -2.3859 0.0800 H 0 0 0 0 0 0 5.5171 -1.3210 0.4000 H 0 0 0 0 0 0 6.0722 0.6896 -3.2489 H 0 0 0 0 0 0 4.7473 -0.4503 -3.4857 H 0 0 0 0 0 0 5.4084 1.0665 -0.9060 H 0 0 0 0 0 0 3.9995 1.2675 -1.9675 H 0 0 0 0 0 0 4.8188 -2.7293 -2.2321 H 0 0 0 0 0 0 6.1997 -3.0799 -1.1910 H 0 0 0 0 0 0 7.1663 -0.8531 -1.6603 H 0 0 0 0 0 0 6.8371 -1.6941 -3.1764 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 24 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > <Name> 4-10h > <Family> A > <PC_uM> 40.400000 > <TG_uM> N/A > <RL_uM> 66.800000 > <set> 0 $$$$ 4-10i Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 49 51 0 0 0 0 0 0 0 0999 V2000 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 -0.1053 -0.4142 -0.5957 H 0 0 0 0 0 0 0.2069 2.8150 3.1614 H 0 0 0 0 0 0 -1.9084 1.6338 2.7475 H 0 0 0 0 0 0 -6.1091 -3.0485 0.4604 H 0 0 0 0 0 0 -6.6977 -1.6514 -0.4203 H 0 0 0 0 0 0 -2.4967 2.0091 -0.7571 H 0 0 0 0 0 0 -4.2010 1.9825 -0.9574 H 0 0 0 0 0 0 -1.1522 -2.6150 4.1512 H 0 0 0 0 0 0 -2.8744 -2.2735 3.9119 H 0 0 0 0 0 0 -1.6929 -0.9601 3.8299 H 0 0 0 0 0 0 -0.6636 -2.0585 1.7827 H 0 0 0 0 0 0 -1.8441 -3.3390 1.8970 H 0 0 0 0 0 0 3.9805 -2.6123 -0.0638 H 0 0 0 0 0 0 5.3214 -1.5396 0.3819 H 0 0 0 0 0 0 6.0243 0.4170 -3.3171 H 0 0 0 0 0 0 4.7487 -0.7532 -3.5576 H 0 0 0 0 0 0 5.2172 0.9126 -1.0279 H 0 0 0 0 0 0 3.8543 0.9722 -2.1666 H 0 0 0 0 0 0 4.8172 -2.9247 -2.3060 H 0 0 0 0 0 0 6.1478 -3.2447 -1.2179 H 0 0 0 0 0 0 8.0989 -1.8006 -1.2941 H 0 0 0 0 0 0 7.1431 -0.4473 -0.6615 H 0 0 0 0 0 0 8.0512 -0.2822 -2.1754 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 24 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > <Name> 4-10i > <Family> A > <PC_uM> 8.500000 > <TG_uM> N/A > <RL_uM> 16.200000 > <set> 1 $$$$ 4-10j Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 48 50 0 0 0 0 0 0 0 0999 V2000 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 -0.0325 -0.3786 -0.5724 H 0 0 0 0 0 0 0.2429 2.8201 3.2137 H 0 0 0 0 0 0 -1.8544 1.6086 2.7975 H 0 0 0 0 0 0 -6.0233 -3.0727 0.4875 H 0 0 0 0 0 0 -6.6123 -1.6832 -0.4043 H 0 0 0 0 0 0 -2.4243 1.9984 -0.7334 H 0 0 0 0 0 0 -4.1258 1.9548 -0.9545 H 0 0 0 0 0 0 -1.1282 -2.6146 4.2148 H 0 0 0 0 0 0 -2.8502 -2.3108 3.9310 H 0 0 0 0 0 0 -1.6983 -0.9695 3.8907 H 0 0 0 0 0 0 -0.5875 -2.0268 1.8647 H 0 0 0 0 0 0 -1.7419 -3.3335 1.9334 H 0 0 0 0 0 0 4.1043 -2.4587 0.0113 H 0 0 0 0 0 0 5.4992 -1.4049 0.3122 H 0 0 0 0 0 0 6.0260 0.6509 -3.2928 H 0 0 0 0 0 0 4.6690 -0.4559 -3.5532 H 0 0 0 0 0 0 5.4036 0.9735 -0.9441 H 0 0 0 0 0 0 3.9888 1.2291 -1.9807 H 0 0 0 0 0 0 4.7329 -2.8051 -2.3046 H 0 0 0 0 0 0 6.1385 -3.1561 -1.2869 H 0 0 0 0 0 0 6.6859 -1.7837 -3.3428 H 0 0 0 0 0 0 7.9765 -1.6495 -1.5220 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 24 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > <Name> 4-10j > <Family> A > <PC_uM> 3.300000 > <TG_uM> N/A > <RL_uM> 7.200000 > <set> 0 $$$$ 4-10k Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 45 47 0 0 0 0 0 0 0 0999 V2000 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0.1209 -0.3571 -0.5825 H 0 0 0 0 0 0 0.1702 2.9064 3.1576 H 0 0 0 0 0 0 -1.8760 1.6289 2.6870 H 0 0 0 0 0 0 -5.7932 -3.2457 0.2992 H 0 0 0 0 0 0 -6.4182 -1.8762 -0.5998 H 0 0 0 0 0 0 -2.3760 1.9672 -0.8234 H 0 0 0 0 0 0 -4.0713 1.8651 -1.0710 H 0 0 0 0 0 0 -0.9637 -2.5907 4.1259 H 0 0 0 0 0 0 -2.6916 -2.3224 3.8398 H 0 0 0 0 0 0 -1.5644 -0.9606 3.7854 H 0 0 0 0 0 0 -0.4361 -2.0180 1.7694 H 0 0 0 0 0 0 -1.5635 -3.3474 1.8564 H 0 0 0 0 0 0 4.2705 -2.3895 0.0654 H 0 0 0 0 0 0 5.5727 -1.2550 0.5088 H 0 0 0 0 0 0 6.3438 0.7112 -3.0488 H 0 0 0 0 0 0 5.0966 -0.5002 -3.3788 H 0 0 0 0 0 0 5.4571 1.1296 -0.7895 H 0 0 0 0 0 0 4.1248 1.2664 -1.9685 H 0 0 0 0 0 0 5.1697 -2.5815 -2.2426 H 0 0 0 0 0 0 6.4809 -2.8940 -1.0946 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 24 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > <Name> 4-10k > <Family> A > <PC_uM> 1.700000 > <TG_uM> N/A > <RL_uM> 26.300000 > <set> 1 $$$$ 4-10l Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 44 45 0 0 0 0 0 0 0 0999 V2000 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 -0.4454 -0.5595 -1.1459 H 0 0 0 0 0 0 -0.2900 2.8078 2.4971 H 0 0 0 0 0 0 -2.3929 1.6298 2.0214 H 0 0 0 0 0 0 -6.5284 -3.0967 -0.2613 H 0 0 0 0 0 0 -7.0540 -1.7374 -1.2359 H 0 0 0 0 0 0 -4.4815 1.8349 -1.8280 H 0 0 0 0 0 0 -2.7894 1.8513 -1.5423 H 0 0 0 0 0 0 -1.7602 -2.5470 3.6481 H 0 0 0 0 0 0 -3.4635 -2.2010 3.3029 H 0 0 0 0 0 0 -2.2643 -0.9035 3.2258 H 0 0 0 0 0 0 -1.1415 -2.0994 1.2864 H 0 0 0 0 0 0 -2.3390 -3.3646 1.3940 H 0 0 0 0 0 0 4.9763 -1.9126 -0.1637 H 0 0 0 0 0 0 4.5821 -2.6384 -1.7539 H 0 0 0 0 0 0 3.4501 -2.8146 -0.3921 H 0 0 0 0 0 0 3.5242 0.6140 -2.7159 H 0 0 0 0 0 0 4.7974 -0.5612 -2.8723 H 0 0 0 0 0 0 5.9287 0.3567 -0.8061 H 0 0 0 0 0 0 4.6470 1.5764 -0.6650 H 0 0 0 0 0 0 6.4849 2.3427 -1.7252 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > <Name> 4-10l > <Family> A > <PC_uM> 3.500000 > <TG_uM> N/A > <RL_uM> 27.900000 > <set> 0 $$$$ 4-10m Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 48 0 0 0 0 0 0 0 0999 V2000 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 -0.4657 0.0396 0.6238 H 0 0 0 0 0 0 -0.3514 2.9828 -3.3716 H 0 0 0 0 0 0 -2.4607 1.9031 -2.7180 H 0 0 0 0 0 0 -6.5785 -2.4985 0.1719 H 0 0 0 0 0 0 -7.0630 -1.0444 1.0240 H 0 0 0 0 0 0 -2.7653 2.5160 0.8235 H 0 0 0 0 0 0 -4.4471 2.5476 1.1650 H 0 0 0 0 0 0 -2.0300 -3.7915 -2.8451 H 0 0 0 0 0 0 -3.6945 -3.1865 -2.8195 H 0 0 0 0 0 0 -2.9803 -3.8885 -1.3545 H 0 0 0 0 0 0 -1.3147 -2.0358 -1.2738 H 0 0 0 0 0 0 -2.0159 -1.3408 -2.7485 H 0 0 0 0 0 0 3.3029 -2.3948 0.2052 H 0 0 0 0 0 0 4.6524 -2.0076 1.2684 H 0 0 0 0 0 0 4.8312 0.0485 2.2034 H 0 0 0 0 0 0 3.4605 1.1130 2.1145 H 0 0 0 0 0 0 4.4343 2.2033 0.0419 H 0 0 0 0 0 0 5.8282 1.1125 0.1446 H 0 0 0 0 0 0 6.2007 3.1297 1.0861 H 0 0 0 0 0 0 5.4055 -2.6745 -1.0386 H 0 0 0 0 0 0 5.9045 -1.0207 -0.6624 H 0 0 0 0 0 0 4.5172 -1.3004 -1.7243 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > <Name> 4-10m > <Family> A > <PC_uM> 11.500000 > <TG_uM> N/A > <RL_uM> 27.000000 > <set> 1 $$$$ 4-10n Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 50 51 0 0 0 0 0 0 0 0999 V2000 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 -0.4769 0.0993 0.6399 H 0 0 0 0 0 0 -0.3457 2.9878 -3.3943 H 0 0 0 0 0 0 -2.4508 1.8933 -2.7520 H 0 0 0 0 0 0 -6.5419 -2.5327 0.1537 H 0 0 0 0 0 0 -7.0528 -1.0765 0.9862 H 0 0 0 0 0 0 -2.8070 2.5427 0.7834 H 0 0 0 0 0 0 -4.4928 2.5545 1.1067 H 0 0 0 0 0 0 -1.9563 -3.7820 -2.8330 H 0 0 0 0 0 0 -3.6291 -3.2008 -2.8209 H 0 0 0 0 0 0 -2.9144 -3.8852 -1.3478 H 0 0 0 0 0 0 -1.2759 -2.0081 -1.2657 H 0 0 0 0 0 0 -1.9766 -1.3321 -2.7492 H 0 0 0 0 0 0 3.2282 -2.3459 0.5040 H 0 0 0 0 0 0 4.6572 -1.8823 1.4229 H 0 0 0 0 0 0 4.7530 0.1752 2.3262 H 0 0 0 0 0 0 3.4343 1.2859 2.1186 H 0 0 0 0 0 0 4.5204 2.1683 -0.0071 H 0 0 0 0 0 0 5.8747 1.0529 0.2571 H 0 0 0 0 0 0 6.2659 3.1308 1.0445 H 0 0 0 0 0 0 5.7295 -1.0160 -0.6832 H 0 0 0 0 0 0 4.2815 -1.4169 -1.5971 H 0 0 0 0 0 0 6.0137 -3.1612 -1.8699 H 0 0 0 0 0 0 4.5998 -3.8394 -1.0452 H 0 0 0 0 0 0 6.0579 -3.4319 -0.1191 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > <Name> 4-10n > <Family> A > <PC_uM> 2.500000 > <TG_uM> N/A > <RL_uM> 0.440000 > <set> 0 $$$$ 4-10o Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 54 0 0 0 0 0 0 0 0999 V2000 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 -0.4604 0.1431 1.0557 H 0 0 0 0 0 0 -0.7250 3.4336 -2.6504 H 0 0 0 0 0 0 -2.7502 2.2315 -1.9463 H 0 0 0 0 0 0 -6.4836 -2.5858 0.8515 H 0 0 0 0 0 0 -7.0038 -1.1899 1.7765 H 0 0 0 0 0 0 -2.9008 2.5886 1.5433 H 0 0 0 0 0 0 -4.5666 2.5228 1.9518 H 0 0 0 0 0 0 -2.0339 -3.5136 -2.4356 H 0 0 0 0 0 0 -3.7163 -2.9708 -2.3236 H 0 0 0 0 0 0 -2.9305 -3.7287 -0.9246 H 0 0 0 0 0 0 -1.3286 -1.8243 -0.7868 H 0 0 0 0 0 0 -2.0974 -1.0753 -2.2002 H 0 0 0 0 0 0 4.7548 0.0382 2.4171 H 0 0 0 0 0 0 3.3643 1.0673 2.4304 H 0 0 0 0 0 0 4.3281 2.4426 0.5460 H 0 0 0 0 0 0 5.7245 1.3535 0.4685 H 0 0 0 0 0 0 6.1154 3.2182 1.6790 H 0 0 0 0 0 0 5.8869 -2.5699 -0.0096 H 0 0 0 0 0 0 6.0578 -1.2562 1.1498 H 0 0 0 0 0 0 5.7849 -0.8899 -0.5582 H 0 0 0 0 0 0 3.7693 -3.1596 -1.0465 H 0 0 0 0 0 0 3.5388 -1.5193 -1.6727 H 0 0 0 0 0 0 2.2704 -2.2929 -0.7092 H 0 0 0 0 0 0 3.9835 -3.5509 1.4473 H 0 0 0 0 0 0 2.5634 -2.5575 1.8179 H 0 0 0 0 0 0 4.1150 -2.1979 2.5770 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > <Name> 4-10o > <Family> A > <PC_uM> 4.900000 > <TG_uM> N/A > <RL_uM> 10.300000 > <set> 0 $$$$ 4-10p Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 54 56 0 0 0 0 0 0 0 0999 V2000 -5.5388 -1.0336 -1.5817 N 0 0 0 0 0 0 -6.0376 -1.5122 -0.4433 C 0 0 0 0 0 0 -5.4076 -1.4695 0.7302 N 0 0 0 0 0 0 -4.1753 -0.9018 0.7657 C 0 0 0 0 0 0 -3.5609 -0.3735 -0.3690 C 0 0 0 0 0 0 -4.3100 -0.4873 -1.5424 C 0 0 0 0 0 0 -2.2284 0.2468 -0.3466 C 0 0 0 0 0 0 -1.0674 -0.5448 -0.3988 C 0 0 0 0 0 0 0.2152 0.0275 -0.3772 C 0 0 0 0 0 0 0.3269 1.4261 -0.3339 C 0 0 0 0 0 0 -0.8163 2.2276 -0.2872 C 0 0 0 0 0 0 -2.0838 1.6403 -0.2907 C 0 0 0 0 0 0 -7.2736 -2.0790 -0.4761 N 0 0 0 0 0 0 -3.8629 0.0235 -2.7484 N 0 0 0 0 0 0 1.8686 2.2114 -0.3481 Cl 0 0 0 0 0 0 -3.9093 0.4186 2.8905 C 0 0 0 0 0 0 -3.5423 -0.8520 2.1373 C 0 0 0 0 0 0 1.3347 -0.8258 -0.4510 N 0 0 0 0 0 0 1.8100 -1.0042 0.6863 N 0 0 0 0 0 0 2.9039 -1.8246 0.7134 N 0 0 0 0 0 0 3.4845 -2.4658 -0.4708 C 0 0 0 0 0 0 3.5749 -1.9527 2.0049 C 0 0 0 0 0 0 4.4028 -0.7247 2.3855 C 0 0 0 0 0 0 4.9732 -0.9010 3.6856 O 0 0 0 0 0 0 4.7289 -1.7760 -0.9788 C 0 0 0 0 0 0 5.9889 -2.3766 -0.8338 C 0 0 0 0 0 0 7.1378 -1.7381 -1.3072 C 0 0 0 0 0 0 7.0410 -0.4963 -1.9320 C 0 0 0 0 0 0 5.7962 0.1110 -2.0804 C 0 0 0 0 0 0 4.6469 -0.5254 -1.6087 C 0 0 0 0 0 0 -1.1540 -1.6296 -0.4543 H 0 0 0 0 0 0 -0.7323 3.3119 -0.2535 H 0 0 0 0 0 0 -2.9633 2.2822 -0.2560 H 0 0 0 0 0 0 -7.6761 -2.4435 0.3743 H 0 0 0 0 0 0 -7.7842 -2.1177 -1.3459 H 0 0 0 0 0 0 -4.4796 -0.1193 -3.5417 H 0 0 0 0 0 0 -2.8705 -0.0167 -2.9536 H 0 0 0 0 0 0 -3.4583 0.4092 3.8878 H 0 0 0 0 0 0 -4.9941 0.5077 3.0112 H 0 0 0 0 0 0 -3.5569 1.3139 2.3684 H 0 0 0 0 0 0 -2.4549 -0.9589 2.0800 H 0 0 0 0 0 0 -3.8935 -1.7169 2.7147 H 0 0 0 0 0 0 2.7487 -2.5363 -1.2804 H 0 0 0 0 0 0 3.7068 -3.5046 -0.1969 H 0 0 0 0 0 0 4.2029 -2.8514 2.0035 H 0 0 0 0 0 0 2.8060 -2.1292 2.7675 H 0 0 0 0 0 0 3.7766 0.1734 2.4054 H 0 0 0 0 0 0 5.2167 -0.5624 1.6736 H 0 0 0 0 0 0 5.4858 -0.0823 3.8593 H 0 0 0 0 0 0 6.0858 -3.3487 -0.3506 H 0 0 0 0 0 0 8.1106 -2.2115 -1.1886 H 0 0 0 0 0 0 7.9360 -0.0013 -2.3040 H 0 0 0 0 0 0 5.7174 1.0820 -2.5664 H 0 0 0 0 0 0 3.6818 -0.0385 -1.7338 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > <Name> 4-10p > <Family> A > <PC_uM> 0.260000 > <TG_uM> N/A > <RL_uM> 7.000000 > <set> 0 $$$$ 4-10q Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 48 49 0 0 0 0 0 0 0 0999 V2000 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 -0.4729 0.0744 0.6712 H 0 0 0 0 0 0 -0.3021 2.8733 -3.4247 H 0 0 0 0 0 0 -2.4204 1.8165 -2.7629 H 0 0 0 0 0 0 -6.5929 -2.4693 0.1967 H 0 0 0 0 0 0 -7.0665 -1.0026 1.0325 H 0 0 0 0 0 0 -2.7418 2.5209 0.8091 H 0 0 0 0 0 0 -4.4253 2.5699 1.1404 H 0 0 0 0 0 0 -2.0399 -3.8343 -2.7848 H 0 0 0 0 0 0 -3.7058 -3.2339 -2.7522 H 0 0 0 0 0 0 -2.9734 -3.9058 -1.2822 H 0 0 0 0 0 0 -1.3136 -2.0474 -1.2537 H 0 0 0 0 0 0 -2.0312 -1.3823 -2.7342 H 0 0 0 0 0 0 3.3390 -2.3853 0.5024 H 0 0 0 0 0 0 4.7572 -1.8870 1.3929 H 0 0 0 0 0 0 4.7659 0.1514 2.3550 H 0 0 0 0 0 0 3.4222 1.2336 2.1559 H 0 0 0 0 0 0 4.5007 2.1948 0.0690 H 0 0 0 0 0 0 5.8714 1.0914 0.2967 H 0 0 0 0 0 0 6.2304 3.1566 1.1428 H 0 0 0 0 0 0 5.7775 -0.9877 -0.7403 H 0 0 0 0 0 0 4.3224 -1.4818 -1.6303 H 0 0 0 0 0 0 5.9939 -2.9903 -1.7665 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > <Name> 4-10q > <Family> A > <PC_uM> 0.440000 > <TG_uM> N/A > <RL_uM> 5.000000 > <set> 0 $$$$ 4-10r Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 54 55 0 0 0 0 0 0 0 0999 V2000 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 -0.8304 0.0043 0.3028 H 0 0 0 0 0 0 -0.3499 2.8968 -3.7021 H 0 0 0 0 0 0 -2.5409 1.9208 -3.1640 H 0 0 0 0 0 0 -6.9989 -2.2786 -0.4517 H 0 0 0 0 0 0 -7.4696 -0.7929 0.3522 H 0 0 0 0 0 0 -3.0281 2.5886 0.3425 H 0 0 0 0 0 0 -4.7240 2.6949 0.5839 H 0 0 0 0 0 0 -2.3600 -3.7902 -3.2185 H 0 0 0 0 0 0 -3.9926 -3.1082 -3.2960 H 0 0 0 0 0 0 -3.4016 -3.8318 -1.7875 H 0 0 0 0 0 0 -1.6578 -2.0565 -1.6159 H 0 0 0 0 0 0 -2.2370 -1.3430 -3.1338 H 0 0 0 0 0 0 2.7681 -2.6477 0.3935 H 0 0 0 0 0 0 4.2100 -2.2300 1.2883 H 0 0 0 0 0 0 4.3233 -0.1856 2.2262 H 0 0 0 0 0 0 3.0733 0.9912 1.9615 H 0 0 0 0 0 0 4.2795 1.7976 -0.1225 H 0 0 0 0 0 0 5.5630 0.6106 0.1980 H 0 0 0 0 0 0 5.3048 -1.4465 -0.8506 H 0 0 0 0 0 0 3.8273 -1.8726 -1.7447 H 0 0 0 0 0 0 6.7932 3.6757 1.6179 H 0 0 0 0 0 0 5.8156 3.6008 0.1351 H 0 0 0 0 0 0 7.1294 2.4091 0.4165 H 0 0 0 0 0 0 5.9857 -4.7151 -2.1798 H 0 0 0 0 0 0 6.5584 -3.0330 -2.1291 H 0 0 0 0 0 0 5.0685 -3.4571 -3.0380 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > <Name> 4-10r > <Family> A > <PC_uM> 0.910000 > <TG_uM> N/A > <RL_uM> 26.100000 > <set> 0 $$$$ 4-10s Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 49 51 0 0 0 0 0 0 0 0999 V2000 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 -0.7910 -0.5003 -1.2639 H 0 0 0 0 0 0 -0.4331 2.3926 2.7499 H 0 0 0 0 0 0 -2.5997 1.3947 2.1625 H 0 0 0 0 0 0 -6.9791 -2.8312 -0.5870 H 0 0 0 0 0 0 -7.3976 -1.3959 -1.5030 H 0 0 0 0 0 0 -4.6094 2.0505 -1.8237 H 0 0 0 0 0 0 -2.9299 1.9557 -1.4848 H 0 0 0 0 0 0 -2.3567 -2.8028 3.4845 H 0 0 0 0 0 0 -4.0330 -2.4006 3.0763 H 0 0 0 0 0 0 -2.8153 -1.1216 3.1686 H 0 0 0 0 0 0 -1.5997 -2.1915 1.2065 H 0 0 0 0 0 0 -2.8343 -3.4238 1.1392 H 0 0 0 0 0 0 4.3574 -2.5908 -1.0782 H 0 0 0 0 0 0 3.5383 -2.8631 -2.6468 H 0 0 0 0 0 0 2.6527 -3.1053 -1.1235 H 0 0 0 0 0 0 3.0908 0.6495 -2.8024 H 0 0 0 0 0 0 4.0819 -0.6898 -3.3712 H 0 0 0 0 0 0 5.5271 1.0874 -2.5318 H 0 0 0 0 0 0 5.3936 1.3562 1.2614 H 0 0 0 0 0 0 6.5537 1.7774 -0.0299 H 0 0 0 0 0 0 5.3509 -0.9841 0.5536 H 0 0 0 0 0 0 7.0819 -0.5824 0.3932 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > <Name> 4-10s > <Family> A > <PC_uM> 0.570000 > <TG_uM> N/A > <RL_uM> 0.500000 > <set> 2 $$$$ 4-11 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 51 54 0 0 0 0 0 0 0 0999 V2000 -4.0776 -1.5450 3.2712 N 0 0 0 0 0 0 -4.4726 -1.7750 2.0207 C 0 0 0 0 0 0 -3.8935 -1.2504 0.9423 N 0 0 0 0 0 0 -2.8383 -0.4176 1.1331 C 0 0 0 0 0 0 -2.3455 -0.1096 2.4004 C 0 0 0 0 0 0 -3.0171 -0.7366 3.4517 C 0 0 0 0 0 0 -1.2198 0.8106 2.6249 C 0 0 0 0 0 0 0.1082 0.3881 2.4467 C 0 0 0 0 0 0 1.1910 1.2629 2.6385 C 0 0 0 0 0 0 0.9306 2.5768 3.0559 C 0 0 0 0 0 0 -0.3825 3.0123 3.2453 C 0 0 0 0 0 0 -1.4483 2.1358 3.0263 C 0 0 0 0 0 0 -5.5405 -2.5961 1.8292 N 0 0 0 0 0 0 -2.6794 -0.5126 4.7748 N 0 0 0 0 0 0 2.2145 3.6965 3.3521 Cl 0 0 0 0 0 0 -1.2881 -0.8360 -0.8024 C 0 0 0 0 0 0 -2.2434 0.1450 -0.1369 C 0 0 0 0 0 0 2.5008 0.7834 2.4377 N 0 0 0 0 0 0 2.8213 0.9408 1.2437 N 0 0 0 0 0 0 4.0594 0.4645 0.9339 N 0 0 0 0 0 0 4.8590 -0.3953 1.7978 C 0 0 0 0 0 0 4.7580 -1.8423 1.3158 C 0 0 0 0 0 0 4.9649 -1.9596 -0.1813 C 0 0 0 0 0 0 4.7940 -0.8397 -1.0239 C 0 0 0 0 0 0 4.4703 0.5300 -0.4622 C 0 0 0 0 0 0 5.2717 -3.2077 -0.7418 C 0 0 0 0 0 0 5.4348 -3.3415 -2.1208 C 0 0 0 0 0 0 5.2905 -2.2328 -2.9519 C 0 0 0 0 0 0 4.9733 -0.9881 -2.4075 C 0 0 0 0 0 0 0.3162 -0.6385 2.1479 H 0 0 0 0 0 0 -0.5875 4.0316 3.5654 H 0 0 0 0 0 0 -2.4660 2.4946 3.1797 H 0 0 0 0 0 0 -5.8666 -2.7801 0.8921 H 0 0 0 0 0 0 -6.0130 -2.9951 2.6262 H 0 0 0 0 0 0 -1.7029 -0.3706 5.0109 H 0 0 0 0 0 0 -3.2236 -1.0265 5.4601 H 0 0 0 0 0 0 -0.8955 -0.4097 -1.7311 H 0 0 0 0 0 0 -1.7953 -1.7750 -1.0487 H 0 0 0 0 0 0 -0.4396 -1.0764 -0.1550 H 0 0 0 0 0 0 -1.7393 1.1004 0.0409 H 0 0 0 0 0 0 -3.0625 0.3692 -0.8325 H 0 0 0 0 0 0 4.5644 -0.3099 2.8482 H 0 0 0 0 0 0 5.8958 -0.0421 1.7291 H 0 0 0 0 0 0 3.7616 -2.2381 1.5487 H 0 0 0 0 0 0 5.4985 -2.4501 1.8482 H 0 0 0 0 0 0 5.3663 1.1597 -0.5082 H 0 0 0 0 0 0 3.6738 1.0036 -1.0472 H 0 0 0 0 0 0 5.3862 -4.0843 -0.1051 H 0 0 0 0 0 0 5.6760 -4.3135 -2.5483 H 0 0 0 0 0 0 5.4256 -2.3373 -4.0273 H 0 0 0 0 0 0 4.8651 -0.1299 -3.0700 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > <Name> 4-11 > <Family> A > <PC_uM> 5.000000 > <TG_uM> N/A > <RL_uM> 1.700000 > <set> 2 $$$$ 4-14a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.7621 -0.1127 -0.2900 N 0 0 0 0 0 0 -5.9946 -1.3211 -0.8003 C 0 0 0 0 0 0 -5.1161 -2.0114 -1.5258 N 0 0 0 0 0 0 -3.9062 -1.4429 -1.7610 C 0 0 0 0 0 0 -3.5620 -0.1829 -1.2730 C 0 0 0 0 0 0 -4.5548 0.4374 -0.5132 C 0 0 0 0 0 0 -2.2576 0.4464 -1.5257 C 0 0 0 0 0 0 -1.1476 0.1466 -0.7173 C 0 0 0 0 0 0 0.1117 0.7248 -0.9529 C 0 0 0 0 0 0 0.2439 1.6420 -2.0059 C 0 0 0 0 0 0 -0.8506 1.9577 -2.8136 C 0 0 0 0 0 0 -2.0919 1.3632 -2.5737 C 0 0 0 0 0 0 -7.2084 -1.8895 -0.5690 N 0 0 0 0 0 0 -4.3905 1.7081 0.0091 N 0 0 0 0 0 0 1.7564 2.4108 -2.3410 Cl 0 0 0 0 0 0 -3.1571 -1.9698 -4.1040 C 0 0 0 0 0 0 -2.9767 -2.2665 -2.6223 C 0 0 0 0 0 0 1.1955 0.4090 -0.1085 N 0 0 0 0 0 0 1.6339 -0.7237 -0.3885 N 0 0 0 0 0 0 2.6900 -1.1152 0.3859 N 0 0 0 0 0 0 3.2611 -2.4305 0.0960 C 0 0 0 0 0 0 3.3334 -0.2443 1.3709 C 0 0 0 0 0 0 4.5410 -2.3595 -0.7003 C 0 0 0 0 0 0 5.7639 -2.7263 -0.1192 C 0 0 0 0 0 0 6.9479 -2.6528 -0.8555 C 0 0 0 0 0 0 6.9224 -2.2131 -2.1779 C 0 0 0 0 0 0 5.7134 -1.8475 -2.7669 C 0 0 0 0 0 0 4.5284 -1.9208 -2.0330 C 0 0 0 0 0 0 4.2738 0.7974 0.7630 C 0 0 0 0 0 0 4.8232 1.5971 1.8267 O 0 0 0 0 0 0 5.6822 2.5731 1.4218 C 0 0 0 0 0 0 5.9997 2.8003 0.2600 O 0 0 0 0 0 0 6.1931 3.3346 2.6063 C 0 0 0 0 0 0 -1.2546 -0.5535 0.1107 H 0 0 0 0 0 0 -0.7485 2.6673 -3.6315 H 0 0 0 0 0 0 -2.9344 1.6246 -3.2137 H 0 0 0 0 0 0 -7.4109 -2.8039 -0.9445 H 0 0 0 0 0 0 -7.8976 -1.3935 -0.0239 H 0 0 0 0 0 0 -5.1687 2.0646 0.5541 H 0 0 0 0 0 0 -3.4692 1.9896 0.3264 H 0 0 0 0 0 0 -2.4915 -2.6027 -4.6994 H 0 0 0 0 0 0 -2.9285 -0.9259 -4.3380 H 0 0 0 0 0 0 -4.1864 -2.1659 -4.4234 H 0 0 0 0 0 0 -3.1886 -3.3289 -2.4468 H 0 0 0 0 0 0 -1.9316 -2.1234 -2.3301 H 0 0 0 0 0 0 2.5240 -3.0246 -0.4592 H 0 0 0 0 0 0 3.4154 -2.9461 1.0513 H 0 0 0 0 0 0 3.8846 -0.8702 2.0837 H 0 0 0 0 0 0 2.5588 0.2483 1.9714 H 0 0 0 0 0 0 5.8036 -3.0700 0.9138 H 0 0 0 0 0 0 7.8923 -2.9396 -0.3958 H 0 0 0 0 0 0 7.8465 -2.1558 -2.7504 H 0 0 0 0 0 0 5.6930 -1.5039 -3.7995 H 0 0 0 0 0 0 3.5905 -1.6283 -2.5039 H 0 0 0 0 0 0 3.7306 1.4470 0.0686 H 0 0 0 0 0 0 5.0927 0.3098 0.2248 H 0 0 0 0 0 0 6.8576 4.1331 2.2640 H 0 0 0 0 0 0 6.7578 2.6659 3.2605 H 0 0 0 0 0 0 5.3570 3.7864 3.1458 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 29 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 4-14a > <Family> A > <PC_uM> 0.170000 > <TG_uM> 0.690000 > <RL_uM> 19.400000 > <set> 0 $$$$ 5-10e Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 67 69 0 0 0 0 0 0 0 0999 V2000 -5.9554 -1.1670 -2.7269 N 0 0 0 0 0 0 -6.5563 -1.3904 -1.5604 C 0 0 0 0 0 0 -6.0685 -1.0109 -0.3797 N 0 0 0 0 0 0 -4.8900 -0.3403 -0.3651 C 0 0 0 0 0 0 -4.1812 -0.0552 -1.5327 C 0 0 0 0 0 0 -4.7753 -0.5223 -2.7058 C 0 0 0 0 0 0 -2.9084 0.6838 -1.5345 C 0 0 0 0 0 0 -1.7000 0.0401 -1.2185 C 0 0 0 0 0 0 -0.4751 0.7280 -1.2224 C 0 0 0 0 0 0 -0.4675 2.0882 -1.5735 C 0 0 0 0 0 0 -1.6613 2.7440 -1.8834 C 0 0 0 0 0 0 -2.8713 2.0464 -1.8629 C 0 0 0 0 0 0 -7.7473 -2.0473 -1.5723 N 0 0 0 0 0 0 -4.2193 -0.2903 -3.9512 N 0 0 0 0 0 0 1.0020 2.9975 -1.6547 Cl 0 0 0 0 0 0 -5.3057 -0.1798 2.1586 C 0 0 0 0 0 0 -4.3634 0.0891 0.9900 C 0 0 0 0 0 0 0.6924 -0.0028 -0.9259 N 0 0 0 0 0 0 1.1289 0.3090 0.1990 N 0 0 0 0 0 0 2.2161 -0.4288 0.5806 N 0 0 0 0 0 0 2.4328 -1.8059 0.1224 C 0 0 0 0 0 0 4.1818 1.8091 2.8229 O 0 0 0 0 0 0 4.7204 3.0596 2.8334 C 0 0 0 0 0 0 3.7626 -1.9928 -0.5700 C 0 0 0 0 0 0 4.6544 -2.9812 -0.1358 C 0 0 0 0 0 0 5.8655 -3.2014 -0.8037 C 0 0 0 0 0 0 6.2117 -2.4333 -1.9190 C 0 0 0 0 0 0 5.3324 -1.4195 -2.3362 C 0 0 0 0 0 0 4.1094 -1.2210 -1.6869 C 0 0 0 0 0 0 2.9359 0.0404 1.7622 C 0 0 0 0 0 0 3.4247 1.4842 1.6432 C 0 0 0 0 0 0 4.6093 3.8873 1.9363 O 0 0 0 0 0 0 5.4790 3.2795 4.1053 C 0 0 0 0 0 0 7.3490 -2.6101 -2.6615 O 0 0 0 0 0 0 8.2051 -3.6909 -2.2975 C 0 0 0 0 0 0 5.5669 -0.6168 -3.4260 O 0 0 0 0 0 0 6.7446 0.1812 -3.2628 C 0 0 0 0 0 0 -1.7012 -1.0197 -0.9656 H 0 0 0 0 0 0 -1.6589 3.7982 -2.1517 H 0 0 0 0 0 0 -3.7901 2.5759 -2.1177 H 0 0 0 0 0 0 -8.2237 -2.2284 -0.7020 H 0 0 0 0 0 0 -8.1452 -2.3492 -2.4495 H 0 0 0 0 0 0 -3.2089 -0.2847 -4.0394 H 0 0 0 0 0 0 -4.7260 -0.6803 -4.7392 H 0 0 0 0 0 0 -4.8600 0.1838 3.0900 H 0 0 0 0 0 0 -5.5003 -1.2514 2.2744 H 0 0 0 0 0 0 -6.2662 0.3284 2.0224 H 0 0 0 0 0 0 -4.1539 1.1651 0.9677 H 0 0 0 0 0 0 -3.4208 -0.4373 1.1833 H 0 0 0 0 0 0 1.6393 -2.1291 -0.5603 H 0 0 0 0 0 0 2.3557 -2.4500 1.0069 H 0 0 0 0 0 0 4.4105 -3.6061 0.7230 H 0 0 0 0 0 0 6.5081 -3.9929 -0.4273 H 0 0 0 0 0 0 3.4254 -0.4562 -2.0517 H 0 0 0 0 0 0 3.7999 -0.6106 1.9406 H 0 0 0 0 0 0 2.2798 -0.0777 2.6333 H 0 0 0 0 0 0 4.0618 1.5914 0.7571 H 0 0 0 0 0 0 2.5757 2.1733 1.5593 H 0 0 0 0 0 0 5.8741 4.2991 4.1190 H 0 0 0 0 0 0 6.3155 2.5786 4.1634 H 0 0 0 0 0 0 4.8120 3.1540 4.9619 H 0 0 0 0 0 0 9.0390 -3.7089 -3.0056 H 0 0 0 0 0 0 7.6825 -4.6497 -2.3741 H 0 0 0 0 0 0 8.6219 -3.5419 -1.2962 H 0 0 0 0 0 0 6.5830 1.1239 -3.7937 H 0 0 0 0 0 0 7.6034 -0.3178 -3.7220 H 0 0 0 0 0 0 6.9534 0.4176 -2.2127 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M END > <Name> 5-10e > <Family> A > <PC_uM> 1.400000 > <TG_uM> 0.080000 > <RL_uM> 0.390000 > <set> 0 $$$$ 5-10f Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 67 69 0 0 0 0 0 0 0 0999 V2000 -5.9689 -0.3514 -2.7979 N 0 0 0 0 0 0 -6.4223 -0.9964 -1.7258 C 0 0 0 0 0 0 -5.8502 -0.9470 -0.5228 N 0 0 0 0 0 0 -4.7402 -0.1811 -0.3776 C 0 0 0 0 0 0 -4.1779 0.5279 -1.4410 C 0 0 0 0 0 0 -4.8505 0.3839 -2.6571 C 0 0 0 0 0 0 -2.9719 1.3605 -1.2978 C 0 0 0 0 0 0 -1.6974 0.7756 -1.1939 C 0 0 0 0 0 0 -0.5340 1.5521 -1.0526 C 0 0 0 0 0 0 -0.6566 2.9513 -1.0536 C 0 0 0 0 0 0 -1.9155 3.5500 -1.1531 C 0 0 0 0 0 0 -3.0622 2.7601 -1.2710 C 0 0 0 0 0 0 -7.5417 -1.7559 -1.8647 N 0 0 0 0 0 0 -4.4470 1.0437 -3.8034 N 0 0 0 0 0 0 0.7240 3.9903 -0.9539 Cl 0 0 0 0 0 0 -4.9334 -0.8339 2.0932 C 0 0 0 0 0 0 -4.1232 -0.1332 1.0077 C 0 0 0 0 0 0 0.6991 0.8721 -0.9696 N 0 0 0 0 0 0 1.2140 1.0313 0.1544 N 0 0 0 0 0 0 2.3551 0.2947 0.3305 N 0 0 0 0 0 0 2.4567 -1.0736 -0.1945 C 0 0 0 0 0 0 4.4921 2.3470 2.5968 O 0 0 0 0 0 0 5.0703 3.5801 2.6287 C 0 0 0 0 0 0 3.8227 -1.4004 -0.7507 C 0 0 0 0 0 0 4.5483 -2.4920 -0.2549 C 0 0 0 0 0 0 5.7939 -2.8315 -0.7911 C 0 0 0 0 0 0 6.3308 -2.0673 -1.8308 C 0 0 0 0 0 0 5.6206 -0.9737 -2.3367 C 0 0 0 0 0 0 4.3722 -0.6477 -1.7970 C 0 0 0 0 0 0 3.1615 0.6581 1.4962 C 0 0 0 0 0 0 3.6307 2.1131 1.4694 C 0 0 0 0 0 0 4.9163 4.4578 1.7867 O 0 0 0 0 0 0 5.9370 3.7101 3.8441 C 0 0 0 0 0 0 6.0318 -0.1539 -3.3537 O 0 0 0 0 0 0 7.3059 -0.4298 -3.9340 C 0 0 0 0 0 0 6.3830 -3.9234 -0.2112 O 0 0 0 0 0 0 7.5848 -4.4043 -0.8111 C 0 0 0 0 0 0 -1.5975 -0.3091 -1.2182 H 0 0 0 0 0 0 -2.0120 4.6336 -1.1505 H 0 0 0 0 0 0 -4.0320 3.2502 -1.3529 H 0 0 0 0 0 0 -7.9099 -2.2543 -1.0670 H 0 0 0 0 0 0 -8.0154 -1.7899 -2.7549 H 0 0 0 0 0 0 -3.4548 1.1768 -3.9642 H 0 0 0 0 0 0 -5.0002 0.8608 -4.6344 H 0 0 0 0 0 0 -4.4323 -0.7331 3.0615 H 0 0 0 0 0 0 -5.0407 -1.9033 1.8822 H 0 0 0 0 0 0 -5.9353 -0.4008 2.1845 H 0 0 0 0 0 0 -3.9968 0.9142 1.3058 H 0 0 0 0 0 0 -3.1327 -0.5976 0.9674 H 0 0 0 0 0 0 1.7235 -1.2484 -0.9885 H 0 0 0 0 0 0 2.1940 -1.7473 0.6304 H 0 0 0 0 0 0 4.1370 -3.0925 0.5570 H 0 0 0 0 0 0 7.2998 -2.3229 -2.2447 H 0 0 0 0 0 0 3.8192 0.2029 -2.1958 H 0 0 0 0 0 0 4.0434 0.0099 1.5449 H 0 0 0 0 0 0 2.5765 0.4484 2.3998 H 0 0 0 0 0 0 4.1776 2.3085 0.5381 H 0 0 0 0 0 0 2.7736 2.7939 1.5313 H 0 0 0 0 0 0 6.3172 4.7338 3.9096 H 0 0 0 0 0 0 6.7837 3.0230 3.7712 H 0 0 0 0 0 0 5.3502 3.5026 4.7429 H 0 0 0 0 0 0 7.4803 0.3106 -4.7204 H 0 0 0 0 0 0 7.3220 -1.4207 -4.3996 H 0 0 0 0 0 0 8.1051 -0.3251 -3.1930 H 0 0 0 0 0 0 7.8889 -5.3064 -0.2716 H 0 0 0 0 0 0 8.3914 -3.6706 -0.7159 H 0 0 0 0 0 0 7.4211 -4.6816 -1.8578 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 34 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M END > <Name> 5-10f > <Family> A > <PC_uM> 0.860000 > <TG_uM> 0.378000 > <RL_uM> 0.845000 > <set> 0 $$$$ 5-10g Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 71 73 0 0 0 0 0 0 0 0999 V2000 -6.2033 -0.6239 -2.5332 N 0 0 0 0 0 0 -6.7115 -0.9785 -1.3542 C 0 0 0 0 0 0 -6.1717 -0.6602 -0.1778 N 0 0 0 0 0 0 -5.0307 0.0724 -0.1796 C 0 0 0 0 0 0 -4.4145 0.4868 -1.3607 C 0 0 0 0 0 0 -5.0620 0.0891 -2.5304 C 0 0 0 0 0 0 -3.1728 1.2730 -1.3783 C 0 0 0 0 0 0 -1.9243 0.6386 -1.2503 C 0 0 0 0 0 0 -0.7241 1.3680 -1.2422 C 0 0 0 0 0 0 -0.7833 2.7604 -1.4091 C 0 0 0 0 0 0 -2.0159 3.4060 -1.5482 C 0 0 0 0 0 0 -3.2010 2.6661 -1.5286 C 0 0 0 0 0 0 -7.8602 -1.7062 -1.3460 N 0 0 0 0 0 0 -4.6063 0.4703 -3.7808 N 0 0 0 0 0 0 0.6505 3.7268 -1.4519 Cl 0 0 0 0 0 0 -5.2740 -0.0137 2.3667 C 0 0 0 0 0 0 -4.4393 0.4291 1.1704 C 0 0 0 0 0 0 0.4826 0.6523 -1.1067 N 0 0 0 0 0 0 0.9352 0.7920 0.0460 N 0 0 0 0 0 0 2.0210 0.0067 0.3143 N 0 0 0 0 0 0 2.3460 -1.2069 -0.4460 C 0 0 0 0 0 0 4.3752 1.4855 2.7893 O 0 0 0 0 0 0 5.4439 2.3295 2.7976 C 0 0 0 0 0 0 3.8076 -1.3023 -0.8314 C 0 0 0 0 0 0 4.5944 -2.3737 -0.3707 C 0 0 0 0 0 0 5.9336 -2.4940 -0.7495 C 0 0 0 0 0 0 6.4948 -1.5043 -1.5753 C 0 0 0 0 0 0 5.7251 -0.4304 -2.0544 C 0 0 0 0 0 0 4.3818 -0.3409 -1.6809 C 0 0 0 0 0 0 2.6801 0.2501 1.5962 C 0 0 0 0 0 0 3.6446 1.4350 1.5498 C 0 0 0 0 0 0 5.7824 3.0527 1.8656 O 0 0 0 0 0 0 6.1626 2.2454 4.1086 C 0 0 0 0 0 0 6.3648 0.4516 -2.8876 O 0 0 0 0 0 0 5.7123 1.6976 -3.1227 C 0 0 0 0 0 0 6.7692 -3.5105 -0.3601 O 0 0 0 0 0 0 6.1625 -4.6542 0.2390 C 0 0 0 0 0 0 7.8058 -1.6295 -1.9842 O 0 0 0 0 0 0 8.6714 -0.9611 -1.0599 C 0 0 0 0 0 0 -1.8738 -0.4454 -1.1497 H 0 0 0 0 0 0 -2.0626 4.4847 -1.6778 H 0 0 0 0 0 0 -4.1508 3.1897 -1.6369 H 0 0 0 0 0 0 -8.2543 -2.0036 -0.4664 H 0 0 0 0 0 0 -8.2774 -1.9953 -2.2176 H 0 0 0 0 0 0 -3.6059 0.5461 -3.9294 H 0 0 0 0 0 0 -5.1451 0.1363 -4.5725 H 0 0 0 0 0 0 -4.7854 0.2899 3.2982 H 0 0 0 0 0 0 -5.3866 -1.1022 2.3878 H 0 0 0 0 0 0 -6.2752 0.4314 2.3436 H 0 0 0 0 0 0 -4.3098 1.5152 1.2262 H 0 0 0 0 0 0 -3.4498 -0.0340 1.2553 H 0 0 0 0 0 0 1.7511 -1.2767 -1.3631 H 0 0 0 0 0 0 2.0483 -2.0583 0.1800 H 0 0 0 0 0 0 4.1331 -3.1066 0.2884 H 0 0 0 0 0 0 3.7451 0.4634 -2.0409 H 0 0 0 0 0 0 3.2046 -0.6582 1.9154 H 0 0 0 0 0 0 1.9088 0.4282 2.3564 H 0 0 0 0 0 0 4.3431 1.3169 0.7152 H 0 0 0 0 0 0 3.0916 2.3731 1.4206 H 0 0 0 0 0 0 7.0459 2.8918 4.0826 H 0 0 0 0 0 0 6.4908 1.2165 4.2786 H 0 0 0 0 0 0 5.5067 2.5797 4.9166 H 0 0 0 0 0 0 6.3919 2.3187 -3.7136 H 0 0 0 0 0 0 5.5077 2.2219 -2.1822 H 0 0 0 0 0 0 4.7981 1.5574 -3.7081 H 0 0 0 0 0 0 6.9442 -5.4039 0.3949 H 0 0 0 0 0 0 5.4083 -5.0923 -0.4221 H 0 0 0 0 0 0 5.7389 -4.4073 1.2167 H 0 0 0 0 0 0 9.6898 -1.0196 -1.4561 H 0 0 0 0 0 0 8.6586 -1.4566 -0.0835 H 0 0 0 0 0 0 8.4091 0.0978 -0.9552 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 36 1 0 0 0 27 28 1 0 0 0 27 38 1 0 0 0 28 29 2 0 0 0 28 34 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 39 71 1 0 0 0 M END > <Name> 5-10g > <Family> A > <PC_uM> 1.500000 > <TG_uM> 0.070000 > <RL_uM> 0.450000 > <set> 2 $$$$ 5-10h Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.3875 -0.8173 -3.1739 N 0 0 0 0 0 0 -5.8916 -1.4330 -2.1073 C 0 0 0 0 0 0 -5.3394 -1.4105 -0.8950 N 0 0 0 0 0 0 -4.1967 -0.7020 -0.7298 C 0 0 0 0 0 0 -3.5835 -0.0260 -1.7848 C 0 0 0 0 0 0 -4.2381 -0.1411 -3.0141 C 0 0 0 0 0 0 -2.3306 0.7312 -1.6373 C 0 0 0 0 0 0 -1.1004 0.0620 -1.5198 C 0 0 0 0 0 0 0.1154 0.7579 -1.4272 C 0 0 0 0 0 0 0.0899 2.1617 -1.4891 C 0 0 0 0 0 0 -1.1254 2.8436 -1.5871 C 0 0 0 0 0 0 -2.3261 2.1330 -1.6559 C 0 0 0 0 0 0 -7.0471 -2.1311 -2.2622 N 0 0 0 0 0 0 -3.7752 0.4935 -4.1538 N 0 0 0 0 0 0 1.5409 3.1039 -1.4862 Cl 0 0 0 0 0 0 -4.4581 -1.3547 1.7325 C 0 0 0 0 0 0 -3.6009 -0.6854 0.6641 C 0 0 0 0 0 0 1.2960 -0.0082 -1.3458 N 0 0 0 0 0 0 1.8875 0.2035 -0.2714 N 0 0 0 0 0 0 3.0197 -0.5422 -0.1104 N 0 0 0 0 0 0 3.3600 -1.7045 -0.9338 C 0 0 0 0 0 0 5.6958 1.4853 1.5599 O 0 0 0 0 0 0 5.2366 2.1280 2.6689 C 0 0 0 0 0 0 4.4762 -1.4485 -1.9105 C 0 0 0 0 0 0 5.7403 -2.0108 -1.7098 C 0 0 0 0 0 0 6.7732 -1.8146 -2.6216 C 0 0 0 0 0 0 6.5531 -1.0386 -3.7572 C 0 0 0 0 0 0 5.3026 -0.4587 -3.9703 C 0 0 0 0 0 0 4.2697 -0.6606 -3.0525 C 0 0 0 0 0 0 3.9303 -0.1086 0.9454 C 0 0 0 0 0 0 4.7086 1.1540 0.5672 C 0 0 0 0 0 0 4.0671 2.4132 2.8898 O 0 0 0 0 0 0 6.3774 2.4610 3.5815 C 0 0 0 0 0 0 5.9765 -2.7592 -0.6229 F 0 0 0 0 0 0 -1.0768 -1.0282 -1.5127 H 0 0 0 0 0 0 -1.1473 3.9299 -1.6293 H 0 0 0 0 0 0 -3.2613 2.6855 -1.7520 H 0 0 0 0 0 0 -7.4480 -2.6149 -1.4730 H 0 0 0 0 0 0 -7.4953 -2.1576 -3.1663 H 0 0 0 0 0 0 -2.7735 0.5837 -4.2873 H 0 0 0 0 0 0 -4.3143 0.3355 -4.9986 H 0 0 0 0 0 0 -3.9640 -1.2896 2.7079 H 0 0 0 0 0 0 -4.6172 -2.4144 1.5073 H 0 0 0 0 0 0 -5.4390 -0.8733 1.8155 H 0 0 0 0 0 0 -3.4313 0.3552 0.9674 H 0 0 0 0 0 0 -2.6315 -1.1957 0.6390 H 0 0 0 0 0 0 2.4797 -2.0662 -1.4766 H 0 0 0 0 0 0 3.6207 -2.5169 -0.2457 H 0 0 0 0 0 0 7.7443 -2.2674 -2.4432 H 0 0 0 0 0 0 7.3562 -0.8827 -4.4752 H 0 0 0 0 0 0 5.1284 0.1494 -4.8565 H 0 0 0 0 0 0 3.2980 -0.2045 -3.2377 H 0 0 0 0 0 0 4.6182 -0.9247 1.1939 H 0 0 0 0 0 0 3.3337 0.0666 1.8484 H 0 0 0 0 0 0 5.2520 0.9975 -0.3709 H 0 0 0 0 0 0 4.0398 2.0059 0.3971 H 0 0 0 0 0 0 5.9816 2.7741 4.5515 H 0 0 0 0 0 0 6.9655 3.2761 3.1543 H 0 0 0 0 0 0 7.0020 1.5779 3.7380 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10h > <Family> A > <PC_uM> 92.000000 > <TG_uM> 7.800000 > <RL_uM> 14.900000 > <set> 0 $$$$ 5-10i Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.5576 -0.7254 -3.0734 N 0 0 0 0 0 0 -6.0400 -1.3496 -2.0001 C 0 0 0 0 0 0 -5.4532 -1.3441 -0.8027 N 0 0 0 0 0 0 -4.2891 -0.6632 -0.6676 C 0 0 0 0 0 0 -3.6889 0.0044 -1.7363 C 0 0 0 0 0 0 -4.3914 -0.0720 -2.9427 C 0 0 0 0 0 0 -2.4081 0.7220 -1.6279 C 0 0 0 0 0 0 -1.1900 0.0182 -1.6237 C 0 0 0 0 0 0 0.0474 0.6813 -1.5584 C 0 0 0 0 0 0 0.0566 2.0862 -1.5431 C 0 0 0 0 0 0 -1.1432 2.8025 -1.5358 C 0 0 0 0 0 0 -2.3650 2.1235 -1.5717 C 0 0 0 0 0 0 -7.2054 -2.0366 -2.1316 N 0 0 0 0 0 0 -3.9611 0.5890 -4.0790 N 0 0 0 0 0 0 1.5334 2.9875 -1.5672 Cl 0 0 0 0 0 0 -4.4790 -1.3509 1.7983 C 0 0 0 0 0 0 -3.6640 -0.6484 0.7145 C 0 0 0 0 0 0 1.2221 -0.1028 -1.5523 N 0 0 0 0 0 0 1.7645 -0.0349 -0.4323 N 0 0 0 0 0 0 2.9019 -0.7789 -0.3058 N 0 0 0 0 0 0 3.3500 -1.7769 -1.2790 C 0 0 0 0 0 0 5.1253 1.0216 2.0730 O 0 0 0 0 0 0 5.7635 2.2184 2.1742 C 0 0 0 0 0 0 4.6069 -1.3766 -2.0149 C 0 0 0 0 0 0 5.7943 -2.1048 -1.8410 C 0 0 0 0 0 0 6.9383 -1.7515 -2.5507 C 0 0 0 0 0 0 6.9324 -0.6837 -3.4386 C 0 0 0 0 0 0 5.7617 0.0528 -3.6145 C 0 0 0 0 0 0 4.6060 -0.2901 -2.9053 C 0 0 0 0 0 0 3.6948 -0.5209 0.8930 C 0 0 0 0 0 0 4.5697 0.7295 0.7768 C 0 0 0 0 0 0 5.9329 3.0098 1.2509 O 0 0 0 0 0 0 6.2623 2.4431 3.5702 C 0 0 0 0 0 0 8.0614 -2.4648 -2.3863 F 0 0 0 0 0 0 -1.1973 -1.0703 -1.6765 H 0 0 0 0 0 0 -1.1409 3.8913 -1.5200 H 0 0 0 0 0 0 -3.2893 2.7012 -1.5831 H 0 0 0 0 0 0 -7.5851 -2.5366 -1.3418 H 0 0 0 0 0 0 -7.6714 -2.0630 -3.0262 H 0 0 0 0 0 0 -2.9658 0.6902 -4.2436 H 0 0 0 0 0 0 -4.5356 0.4687 -4.9080 H 0 0 0 0 0 0 -3.9616 -1.2834 2.7607 H 0 0 0 0 0 0 -4.6191 -2.4110 1.5655 H 0 0 0 0 0 0 -5.4667 -0.8929 1.9152 H 0 0 0 0 0 0 -3.5198 0.3945 1.0238 H 0 0 0 0 0 0 -2.6804 -1.1289 0.6649 H 0 0 0 0 0 0 2.5627 -2.0038 -2.0074 H 0 0 0 0 0 0 3.5111 -2.7091 -0.7232 H 0 0 0 0 0 0 5.8377 -2.9525 -1.1626 H 0 0 0 0 0 0 7.8340 -0.4315 -3.9908 H 0 0 0 0 0 0 5.7460 0.8924 -4.3071 H 0 0 0 0 0 0 3.6988 0.2942 -3.0561 H 0 0 0 0 0 0 4.3074 -1.3991 1.1270 H 0 0 0 0 0 0 3.0018 -0.4093 1.7370 H 0 0 0 0 0 0 5.3875 0.5668 0.0666 H 0 0 0 0 0 0 3.9665 1.5787 0.4341 H 0 0 0 0 0 0 6.0449 3.4728 3.8688 H 0 0 0 0 0 0 7.3372 2.2540 3.6135 H 0 0 0 0 0 0 5.7524 1.7783 4.2726 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10i > <Family> A > <PC_uM> 2.220000 > <TG_uM> 1.250000 > <RL_uM> 3.870000 > <set> 0 $$$$ 5-10j Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.6480 -0.7553 -3.1216 N 0 0 0 0 0 0 -6.1457 -1.3535 -2.0395 C 0 0 0 0 0 0 -5.5568 -1.3551 -0.8440 N 0 0 0 0 0 0 -4.3816 -0.6928 -0.7154 C 0 0 0 0 0 0 -3.7821 -0.0271 -1.7875 C 0 0 0 0 0 0 -4.4736 -0.1157 -2.9954 C 0 0 0 0 0 0 -2.5111 0.7030 -1.6687 C 0 0 0 0 0 0 -1.2886 0.0128 -1.6495 C 0 0 0 0 0 0 -0.0614 0.6870 -1.5480 C 0 0 0 0 0 0 -0.0702 2.0917 -1.5048 C 0 0 0 0 0 0 -1.2782 2.7948 -1.5173 C 0 0 0 0 0 0 -2.4894 2.1028 -1.5924 C 0 0 0 0 0 0 -7.3376 -1.9978 -2.1583 N 0 0 0 0 0 0 -4.0257 0.5158 -4.1437 N 0 0 0 0 0 0 1.3980 3.0069 -1.4558 Cl 0 0 0 0 0 0 -4.5548 -1.3665 1.7536 C 0 0 0 0 0 0 -3.7240 -0.7183 0.6510 C 0 0 0 0 0 0 1.1155 -0.0888 -1.5241 N 0 0 0 0 0 0 1.6169 -0.0552 -0.3851 N 0 0 0 0 0 0 2.7286 -0.8337 -0.2328 N 0 0 0 0 0 0 3.2114 -1.7904 -1.2325 C 0 0 0 0 0 0 5.0303 0.9229 2.1148 O 0 0 0 0 0 0 5.8981 1.9722 2.1081 C 0 0 0 0 0 0 4.4216 -1.2964 -1.9933 C 0 0 0 0 0 0 5.6968 -1.8210 -1.7218 C 0 0 0 0 0 0 6.8202 -1.3386 -2.3959 C 0 0 0 0 0 0 6.6732 -0.3333 -3.3431 C 0 0 0 0 0 0 5.4205 0.1937 -3.6345 C 0 0 0 0 0 0 4.2957 -0.2874 -2.9624 C 0 0 0 0 0 0 3.5163 -0.5783 0.9719 C 0 0 0 0 0 0 4.4086 0.6576 0.8459 C 0 0 0 0 0 0 6.1993 2.6309 1.1181 O 0 0 0 0 0 0 6.4684 2.1953 3.4751 C 0 0 0 0 0 0 7.7522 0.1351 -3.9842 F 0 0 0 0 0 0 -1.2797 -1.0744 -1.7190 H 0 0 0 0 0 0 -1.2871 3.8818 -1.4787 H 0 0 0 0 0 0 -3.4209 2.6700 -1.6096 H 0 0 0 0 0 0 -7.7494 -2.4277 -1.3444 H 0 0 0 0 0 0 -7.8230 -1.9928 -3.0423 H 0 0 0 0 0 0 -3.0267 0.5797 -4.3056 H 0 0 0 0 0 0 -4.5975 0.3793 -4.9709 H 0 0 0 0 0 0 -3.9974 -1.3600 2.6954 H 0 0 0 0 0 0 -4.7948 -2.4083 1.5147 H 0 0 0 0 0 0 -5.4945 -0.8274 1.9117 H 0 0 0 0 0 0 -3.5007 0.3103 0.9570 H 0 0 0 0 0 0 -2.7775 -1.2641 0.5722 H 0 0 0 0 0 0 2.4121 -2.0587 -1.9329 H 0 0 0 0 0 0 3.4504 -2.7190 -0.6994 H 0 0 0 0 0 0 5.8259 -2.6044 -0.9753 H 0 0 0 0 0 0 7.8050 -1.7439 -2.1823 H 0 0 0 0 0 0 5.3217 0.9762 -4.3815 H 0 0 0 0 0 0 3.3181 0.1336 -3.1925 H 0 0 0 0 0 0 4.1131 -1.4651 1.2154 H 0 0 0 0 0 0 2.8200 -0.4481 1.8105 H 0 0 0 0 0 0 5.1818 0.4954 0.0900 H 0 0 0 0 0 0 3.8087 1.5278 0.5529 H 0 0 0 0 0 0 6.7539 3.2463 3.5775 H 0 0 0 0 0 0 7.3433 1.5573 3.6161 H 0 0 0 0 0 0 5.7182 1.9798 4.2406 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10j > <Family> A > <PC_uM> 1.910000 > <TG_uM> 4.400000 > <RL_uM> 3.830000 > <set> 0 $$$$ 5-10k Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.5734 -0.7120 -3.0174 N 0 0 0 0 0 0 -6.0633 -1.2884 -1.9210 C 0 0 0 0 0 0 -5.4666 -1.2619 -0.7312 N 0 0 0 0 0 0 -4.2824 -0.6102 -0.6286 C 0 0 0 0 0 0 -3.6713 0.0043 -1.7223 C 0 0 0 0 0 0 -4.3878 -0.0896 -2.9181 C 0 0 0 0 0 0 -2.3717 0.6955 -1.6439 C 0 0 0 0 0 0 -1.1676 -0.0324 -1.6168 C 0 0 0 0 0 0 0.0842 0.6058 -1.5768 C 0 0 0 0 0 0 0.1196 2.0120 -1.6051 C 0 0 0 0 0 0 -1.0665 2.7521 -1.6269 C 0 0 0 0 0 0 -2.3013 2.0956 -1.6382 C 0 0 0 0 0 0 -7.2477 -1.9490 -2.0183 N 0 0 0 0 0 0 -3.9542 0.5222 -4.0818 N 0 0 0 0 0 0 1.6164 2.8822 -1.6492 Cl 0 0 0 0 0 0 -4.4631 -1.2568 1.8415 C 0 0 0 0 0 0 -3.6490 -0.5712 0.7474 C 0 0 0 0 0 0 1.2455 -0.1976 -1.5592 N 0 0 0 0 0 0 1.8198 -0.0875 -0.4591 N 0 0 0 0 0 0 2.9795 -0.8012 -0.3434 N 0 0 0 0 0 0 3.4195 -1.8293 -1.2950 C 0 0 0 0 0 0 5.0443 1.1201 2.1021 O 0 0 0 0 0 0 5.4771 2.4030 2.2629 C 0 0 0 0 0 0 4.6941 -1.4793 -2.0332 C 0 0 0 0 0 0 5.8176 -2.3228 -2.0633 C 0 0 0 0 0 0 6.9524 -1.9769 -2.8063 C 0 0 0 0 0 0 6.9826 -0.7865 -3.5306 C 0 0 0 0 0 0 5.8790 0.0598 -3.5153 C 0 0 0 0 0 0 4.7423 -0.2873 -2.7826 C 0 0 0 0 0 0 3.7736 -0.5296 0.8563 C 0 0 0 0 0 0 4.4401 0.8490 0.8255 C 0 0 0 0 0 0 5.4220 3.2793 1.4080 O 0 0 0 0 0 0 6.0515 2.5926 3.6338 C 0 0 0 0 0 0 5.8743 -3.8219 -1.2029 Cl 0 0 0 0 0 0 -1.1959 -1.1224 -1.6364 H 0 0 0 0 0 0 -1.0423 3.8401 -1.6511 H 0 0 0 0 0 0 -3.2135 2.6941 -1.6697 H 0 0 0 0 0 0 -7.6433 -2.3930 -1.2038 H 0 0 0 0 0 0 -7.7276 -1.9750 -2.9050 H 0 0 0 0 0 0 -2.9584 0.5661 -4.2668 H 0 0 0 0 0 0 -4.5456 0.4017 -4.8985 H 0 0 0 0 0 0 -3.9373 -1.2043 2.7997 H 0 0 0 0 0 0 -4.6319 -2.3130 1.6075 H 0 0 0 0 0 0 -5.4389 -0.7751 1.9661 H 0 0 0 0 0 0 -3.5024 0.4766 1.0347 H 0 0 0 0 0 0 -2.6680 -1.0530 0.6997 H 0 0 0 0 0 0 2.6411 -2.0356 -2.0382 H 0 0 0 0 0 0 3.5129 -2.7506 -0.7129 H 0 0 0 0 0 0 7.8181 -2.6352 -2.8335 H 0 0 0 0 0 0 7.8652 -0.5272 -4.1085 H 0 0 0 0 0 0 5.8970 0.9884 -4.0833 H 0 0 0 0 0 0 3.8808 0.3800 -2.7988 H 0 0 0 0 0 0 4.5276 -1.3132 0.9896 H 0 0 0 0 0 0 3.1070 -0.6051 1.7251 H 0 0 0 0 0 0 5.2139 0.8772 0.0510 H 0 0 0 0 0 0 3.6919 1.6195 0.6052 H 0 0 0 0 0 0 6.2351 3.6564 3.8104 H 0 0 0 0 0 0 6.9966 2.0511 3.7111 H 0 0 0 0 0 0 5.3418 2.2457 4.3895 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10k > <Family> A > <PC_uM> 4.700000 > <TG_uM> 6.100000 > <RL_uM> 8.400000 > <set> 0 $$$$ 5-10l Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.6254 -0.6909 -3.0384 N 0 0 0 0 0 0 -6.1200 -1.2534 -1.9372 C 0 0 0 0 0 0 -5.5036 -1.2617 -0.7547 N 0 0 0 0 0 0 -4.3007 -0.6447 -0.6597 C 0 0 0 0 0 0 -3.6972 -0.0238 -1.7541 C 0 0 0 0 0 0 -4.4223 -0.0975 -2.9468 C 0 0 0 0 0 0 -2.3981 0.6645 -1.6760 C 0 0 0 0 0 0 -1.1939 -0.0590 -1.6715 C 0 0 0 0 0 0 0.0525 0.5860 -1.6347 C 0 0 0 0 0 0 0.0825 1.9911 -1.6394 C 0 0 0 0 0 0 -1.1050 2.7250 -1.6292 C 0 0 0 0 0 0 -2.3354 2.0660 -1.6400 C 0 0 0 0 0 0 -7.3387 -1.8509 -2.0181 N 0 0 0 0 0 0 -3.9817 0.5069 -4.1097 N 0 0 0 0 0 0 1.5741 2.8670 -1.6710 Cl 0 0 0 0 0 0 -4.4687 -1.2733 1.8179 C 0 0 0 0 0 0 -3.6303 -0.6618 0.6991 C 0 0 0 0 0 0 1.2163 -0.2109 -1.6220 N 0 0 0 0 0 0 1.7512 -0.1497 -0.4985 N 0 0 0 0 0 0 2.8778 -0.9071 -0.3559 N 0 0 0 0 0 0 3.3868 -1.8287 -1.3748 C 0 0 0 0 0 0 5.0359 0.8638 2.1177 O 0 0 0 0 0 0 5.8347 1.9646 2.1948 C 0 0 0 0 0 0 4.6261 -1.3058 -2.0600 C 0 0 0 0 0 0 5.8834 -1.8754 -1.8049 C 0 0 0 0 0 0 7.0267 -1.3546 -2.4126 C 0 0 0 0 0 0 6.9358 -0.2668 -3.2775 C 0 0 0 0 0 0 5.6902 0.3021 -3.5408 C 0 0 0 0 0 0 4.5424 -0.2155 -2.9385 C 0 0 0 0 0 0 3.6460 -0.6730 0.8660 C 0 0 0 0 0 0 4.5523 0.5611 0.7963 C 0 0 0 0 0 0 6.1948 2.6451 1.2404 O 0 0 0 0 0 0 6.2462 2.2201 3.6126 C 0 0 0 0 0 0 8.5647 -2.0584 -2.0910 Cl 0 0 0 0 0 0 -1.2184 -1.1477 -1.6982 H 0 0 0 0 0 0 -1.0837 3.8133 -1.6236 H 0 0 0 0 0 0 -3.2508 2.6571 -1.6436 H 0 0 0 0 0 0 -7.7567 -2.2403 -1.1861 H 0 0 0 0 0 0 -7.8464 -1.8387 -2.8896 H 0 0 0 0 0 0 -2.9840 0.5607 -4.2857 H 0 0 0 0 0 0 -4.5677 0.3883 -4.9276 H 0 0 0 0 0 0 -3.9182 -1.2413 2.7638 H 0 0 0 0 0 0 -4.7079 -2.3207 1.6046 H 0 0 0 0 0 0 -5.4081 -0.7263 1.9519 H 0 0 0 0 0 0 -3.3784 0.3650 0.9870 H 0 0 0 0 0 0 -2.6972 -1.2315 0.6252 H 0 0 0 0 0 0 2.6196 -2.0592 -2.1238 H 0 0 0 0 0 0 3.5902 -2.7816 -0.8697 H 0 0 0 0 0 0 5.9726 -2.7207 -1.1246 H 0 0 0 0 0 0 7.8248 0.1449 -3.7488 H 0 0 0 0 0 0 5.6145 1.1531 -4.2164 H 0 0 0 0 0 0 3.5787 0.2460 -3.1479 H 0 0 0 0 0 0 4.2357 -1.5667 1.0997 H 0 0 0 0 0 0 2.9320 -0.5611 1.6917 H 0 0 0 0 0 0 5.4064 0.3707 0.1380 H 0 0 0 0 0 0 3.9942 1.4230 0.4143 H 0 0 0 0 0 0 6.4120 3.2930 3.7505 H 0 0 0 0 0 0 7.1642 1.6728 3.8367 H 0 0 0 0 0 0 5.4514 1.9196 4.3020 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10l > <Family> A > <PC_uM> 0.580000 > <TG_uM> 1.160000 > <RL_uM> 1.290000 > <set> 0 $$$$ 5-10m Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 59 61 0 0 0 0 0 0 0 0999 V2000 -5.8317 -0.7573 -3.1379 N 0 0 0 0 0 0 -6.3281 -1.3654 -2.0611 C 0 0 0 0 0 0 -5.7376 -1.3817 -0.8683 N 0 0 0 0 0 0 -4.5644 -0.7174 -0.7336 C 0 0 0 0 0 0 -3.9653 -0.0376 -1.7964 C 0 0 0 0 0 0 -4.6575 -0.1169 -3.0060 C 0 0 0 0 0 0 -2.7015 0.7031 -1.6644 C 0 0 0 0 0 0 -1.4715 0.0277 -1.6339 C 0 0 0 0 0 0 -0.2534 0.7166 -1.5271 C 0 0 0 0 0 0 -0.2753 2.1208 -1.4840 C 0 0 0 0 0 0 -1.4916 2.8104 -1.5038 C 0 0 0 0 0 0 -2.6931 2.1045 -1.5863 C 0 0 0 0 0 0 -7.5241 -2.0022 -2.1845 N 0 0 0 0 0 0 -4.2135 0.5250 -4.1489 N 0 0 0 0 0 0 1.1813 3.0498 -1.4275 Cl 0 0 0 0 0 0 -4.7730 -1.3968 1.7256 C 0 0 0 0 0 0 -3.9207 -0.7493 0.6374 C 0 0 0 0 0 0 0.9304 -0.0479 -1.5056 N 0 0 0 0 0 0 1.4409 -0.0078 -0.3702 N 0 0 0 0 0 0 2.5420 -0.7998 -0.2205 N 0 0 0 0 0 0 2.9971 -1.7820 -1.2111 C 0 0 0 0 0 0 4.8926 0.9325 2.0990 O 0 0 0 0 0 0 5.7428 1.9972 2.0983 C 0 0 0 0 0 0 4.2227 -1.3249 -1.9683 C 0 0 0 0 0 0 5.4894 -1.8464 -1.6652 C 0 0 0 0 0 0 6.6256 -1.3830 -2.3341 C 0 0 0 0 0 0 6.5013 -0.4066 -3.3182 C 0 0 0 0 0 0 5.2499 0.1181 -3.6354 C 0 0 0 0 0 0 4.1160 -0.3403 -2.9612 C 0 0 0 0 0 0 3.3425 -0.5506 0.9751 C 0 0 0 0 0 0 4.2552 0.6715 0.8370 C 0 0 0 0 0 0 6.0171 2.6840 1.1194 O 0 0 0 0 0 0 6.3271 2.2019 3.4628 C 0 0 0 0 0 0 7.9025 0.1645 -4.1377 Cl 0 0 0 0 0 0 -1.4500 -1.0610 -1.6944 H 0 0 0 0 0 0 -1.5119 3.8974 -1.4629 H 0 0 0 0 0 0 -3.6311 2.6607 -1.6063 H 0 0 0 0 0 0 -7.9458 -2.4310 -1.3746 H 0 0 0 0 0 0 -8.0122 -1.9735 -3.0673 H 0 0 0 0 0 0 -3.2146 0.5982 -4.3102 H 0 0 0 0 0 0 -4.7843 0.3958 -4.9772 H 0 0 0 0 0 0 -4.2422 -1.3676 2.6818 H 0 0 0 0 0 0 -4.9906 -2.4438 1.4914 H 0 0 0 0 0 0 -5.7247 -0.8695 1.8508 H 0 0 0 0 0 0 -3.6975 0.2786 0.9505 H 0 0 0 0 0 0 -2.9736 -1.2980 0.5718 H 0 0 0 0 0 0 2.1943 -2.0278 -1.9176 H 0 0 0 0 0 0 3.2011 -2.7167 -0.6725 H 0 0 0 0 0 0 5.6038 -2.6042 -0.8919 H 0 0 0 0 0 0 7.6023 -1.7878 -2.0755 H 0 0 0 0 0 0 5.1464 0.8864 -4.3987 H 0 0 0 0 0 0 3.1446 0.0865 -3.2080 H 0 0 0 0 0 0 3.9264 -1.4475 1.2148 H 0 0 0 0 0 0 2.6548 -0.4045 1.8181 H 0 0 0 0 0 0 5.0197 0.4940 0.0750 H 0 0 0 0 0 0 3.6672 1.5493 0.5450 H 0 0 0 0 0 0 6.6633 3.2387 3.5549 H 0 0 0 0 0 0 7.1721 1.5265 3.6109 H 0 0 0 0 0 0 5.5653 2.0332 4.2285 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > <Name> 5-10m > <Family> A > <PC_uM> 0.940000 > <TG_uM> 0.800000 > <RL_uM> 1.800000 > <set> 0 $$$$ 5-10n Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 62 64 0 0 0 0 0 0 0 0999 V2000 -5.6336 -0.8522 -3.1576 N 0 0 0 0 0 0 -6.1540 -1.4162 -2.0710 C 0 0 0 0 0 0 -5.6036 -1.3559 -0.8589 N 0 0 0 0 0 0 -4.4483 -0.6595 -0.7179 C 0 0 0 0 0 0 -3.8218 -0.0295 -1.7938 C 0 0 0 0 0 0 -4.4722 -0.1874 -3.0204 C 0 0 0 0 0 0 -2.5757 0.7454 -1.6633 C 0 0 0 0 0 0 -1.3288 0.1036 -1.5601 C 0 0 0 0 0 0 -0.1266 0.8276 -1.4727 C 0 0 0 0 0 0 -0.1844 2.2311 -1.5178 C 0 0 0 0 0 0 -1.4164 2.8858 -1.6044 C 0 0 0 0 0 0 -2.6004 2.1478 -1.6728 C 0 0 0 0 0 0 -7.3237 -2.0986 -2.2007 N 0 0 0 0 0 0 -3.9924 0.3879 -4.1829 N 0 0 0 0 0 0 1.2464 3.2054 -1.4984 Cl 0 0 0 0 0 0 -4.7309 -1.2056 1.7666 C 0 0 0 0 0 0 -3.8523 -0.6051 0.6745 C 0 0 0 0 0 0 1.0787 0.0970 -1.4057 N 0 0 0 0 0 0 1.6298 0.2599 -0.3010 N 0 0 0 0 0 0 2.7711 -0.4732 -0.1316 N 0 0 0 0 0 0 3.1633 -1.5950 -0.9938 C 0 0 0 0 0 0 5.1680 1.3266 2.0852 O 0 0 0 0 0 0 5.9868 2.4141 2.0502 C 0 0 0 0 0 0 4.5056 -1.3945 -1.6707 C 0 0 0 0 0 0 5.6211 -2.2243 -1.4217 C 0 0 0 0 0 0 6.8246 -1.9804 -2.1056 C 0 0 0 0 0 0 6.9309 -0.9338 -3.0213 C 0 0 0 0 0 0 5.8351 -0.1147 -3.2687 C 0 0 0 0 0 0 4.6326 -0.3442 -2.6009 C 0 0 0 0 0 0 3.5666 -0.1533 1.0526 C 0 0 0 0 0 0 4.5092 1.0314 0.8410 C 0 0 0 0 0 0 6.1894 3.1186 1.0683 O 0 0 0 0 0 0 6.6177 2.6236 3.3922 C 0 0 0 0 0 0 5.5616 -3.3819 -0.4619 C 0 0 0 0 0 0 -1.2806 -0.9855 -1.5578 H 0 0 0 0 0 0 -1.4656 3.9723 -1.6361 H 0 0 0 0 0 0 -3.5485 2.6800 -1.7557 H 0 0 0 0 0 0 -7.7387 -2.5316 -1.3895 H 0 0 0 0 0 0 -7.7709 -2.1642 -3.1034 H 0 0 0 0 0 0 -2.9876 0.4436 -4.3150 H 0 0 0 0 0 0 -4.5302 0.1943 -5.0224 H 0 0 0 0 0 0 -4.2300 -1.1301 2.7371 H 0 0 0 0 0 0 -4.9343 -2.2644 1.5763 H 0 0 0 0 0 0 -5.6897 -0.6794 1.8387 H 0 0 0 0 0 0 -3.6524 0.4394 0.9397 H 0 0 0 0 0 0 -2.8984 -1.1440 0.6656 H 0 0 0 0 0 0 2.4133 -1.7827 -1.7699 H 0 0 0 0 0 0 3.1519 -2.4870 -0.3592 H 0 0 0 0 0 0 7.6953 -2.6136 -1.9327 H 0 0 0 0 0 0 7.8703 -0.7601 -3.5436 H 0 0 0 0 0 0 5.9129 0.7025 -3.9828 H 0 0 0 0 0 0 3.7809 0.3053 -2.8049 H 0 0 0 0 0 0 4.1290 -1.0390 1.3674 H 0 0 0 0 0 0 2.8772 0.0643 1.8786 H 0 0 0 0 0 0 5.2668 0.7894 0.0887 H 0 0 0 0 0 0 3.9430 1.9095 0.5081 H 0 0 0 0 0 0 7.2074 3.5447 3.3752 H 0 0 0 0 0 0 7.2785 1.7844 3.6224 H 0 0 0 0 0 0 5.8424 2.7231 4.1566 H 0 0 0 0 0 0 4.8587 -4.1374 -0.8276 H 0 0 0 0 0 0 5.2545 -3.0405 0.5312 H 0 0 0 0 0 0 6.5390 -3.8642 -0.3471 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > <Name> 5-10n > <Family> A > <PC_uM> 11.080000 > <TG_uM> 0.830000 > <RL_uM> 11.230000 > <set> 0 $$$$ 5-10o Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 62 64 0 0 0 0 0 0 0 0999 V2000 -5.5028 -0.6479 -3.1645 N 0 0 0 0 0 0 -6.0020 -1.2674 -2.0980 C 0 0 0 0 0 0 -5.4261 -1.2773 -0.8972 N 0 0 0 0 0 0 -4.2678 -0.5892 -0.7433 C 0 0 0 0 0 0 -3.6672 0.1057 -1.7932 C 0 0 0 0 0 0 -4.3410 0.0135 -3.0138 C 0 0 0 0 0 0 -2.4366 0.8983 -1.6348 C 0 0 0 0 0 0 -1.1713 0.2878 -1.5775 C 0 0 0 0 0 0 0.0079 1.0437 -1.4519 C 0 0 0 0 0 0 -0.0945 2.4456 -1.4257 C 0 0 0 0 0 0 -1.3449 3.0662 -1.4598 C 0 0 0 0 0 0 -2.5053 2.2966 -1.5554 C 0 0 0 0 0 0 -7.1828 -1.9295 -2.2385 N 0 0 0 0 0 0 -3.8915 0.6583 -4.1526 N 0 0 0 0 0 0 1.3025 3.4664 -1.3795 Cl 0 0 0 0 0 0 -4.4797 -1.3190 1.7002 C 0 0 0 0 0 0 -3.6436 -0.6137 0.6375 C 0 0 0 0 0 0 1.2345 0.3463 -1.4019 N 0 0 0 0 0 0 1.7863 0.5241 -0.2987 N 0 0 0 0 0 0 2.9490 -0.1782 -0.1390 N 0 0 0 0 0 0 3.1894 -1.4707 -0.7892 C 0 0 0 0 0 0 5.0819 1.9132 2.0920 O 0 0 0 0 0 0 5.5436 3.1930 2.1610 C 0 0 0 0 0 0 4.5282 -1.5434 -1.4883 C 0 0 0 0 0 0 5.4265 -2.5823 -1.1939 C 0 0 0 0 0 0 6.6482 -2.6927 -1.8708 C 0 0 0 0 0 0 6.9817 -1.7363 -2.8366 C 0 0 0 0 0 0 6.0969 -0.7000 -3.1376 C 0 0 0 0 0 0 4.8749 -0.6067 -2.4720 C 0 0 0 0 0 0 3.7612 0.1996 1.0172 C 0 0 0 0 0 0 4.3697 1.5950 0.8831 C 0 0 0 0 0 0 5.4018 4.0438 1.2917 O 0 0 0 0 0 0 6.2357 3.4243 3.4704 C 0 0 0 0 0 0 7.6084 -3.7958 -1.5321 C 0 0 0 0 0 0 -1.0914 -0.7974 -1.6346 H 0 0 0 0 0 0 -1.4276 4.1501 -1.4239 H 0 0 0 0 0 0 -3.4709 2.8018 -1.5880 H 0 0 0 0 0 0 -7.5878 -2.3982 -1.4423 H 0 0 0 0 0 0 -7.6514 -1.9335 -3.1325 H 0 0 0 0 0 0 -2.8912 0.7182 -4.3060 H 0 0 0 0 0 0 -4.4511 0.5155 -4.9872 H 0 0 0 0 0 0 -3.9685 -1.2858 2.6673 H 0 0 0 0 0 0 -4.6428 -2.3717 1.4447 H 0 0 0 0 0 0 -5.4585 -0.8426 1.8188 H 0 0 0 0 0 0 -3.4687 0.4161 0.9705 H 0 0 0 0 0 0 -2.6741 -1.1204 0.5745 H 0 0 0 0 0 0 2.4076 -1.7023 -1.5198 H 0 0 0 0 0 0 3.1146 -2.2325 -0.0038 H 0 0 0 0 0 0 5.1691 -3.3189 -0.4327 H 0 0 0 0 0 0 7.9314 -1.7960 -3.3671 H 0 0 0 0 0 0 6.3591 0.0343 -3.8971 H 0 0 0 0 0 0 4.1901 0.2036 -2.7228 H 0 0 0 0 0 0 4.5630 -0.5323 1.1657 H 0 0 0 0 0 0 3.1270 0.1374 1.9098 H 0 0 0 0 0 0 5.0669 1.6223 0.0377 H 0 0 0 0 0 0 3.5807 2.3374 0.7164 H 0 0 0 0 0 0 6.7015 4.4140 3.4617 H 0 0 0 0 0 0 7.0207 2.6774 3.6184 H 0 0 0 0 0 0 5.5047 3.3821 4.2817 H 0 0 0 0 0 0 8.1761 -4.1011 -2.4171 H 0 0 0 0 0 0 7.0764 -4.6808 -1.1675 H 0 0 0 0 0 0 8.3073 -3.4610 -0.7600 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > <Name> 5-10o > <Family> A > <PC_uM> 5.290000 > <TG_uM> 5.390000 > <RL_uM> 5.800000 > <set> 0 $$$$ 5-10p Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 62 64 0 0 0 0 0 0 0 0999 V2000 -6.0799 -0.7998 -3.2383 N 0 0 0 0 0 0 -6.6292 -1.3462 -2.1546 C 0 0 0 0 0 0 -6.0725 -1.3362 -0.9445 N 0 0 0 0 0 0 -4.8845 -0.6985 -0.7955 C 0 0 0 0 0 0 -4.2292 -0.0858 -1.8667 C 0 0 0 0 0 0 -4.8843 -0.1992 -3.0948 C 0 0 0 0 0 0 -2.9629 0.6531 -1.7219 C 0 0 0 0 0 0 -1.7334 -0.0164 -1.5982 C 0 0 0 0 0 0 -0.5185 0.6824 -1.4782 C 0 0 0 0 0 0 -0.5462 2.0872 -1.5227 C 0 0 0 0 0 0 -1.7601 2.7694 -1.6344 C 0 0 0 0 0 0 -2.9578 2.0568 -1.7279 C 0 0 0 0 0 0 -7.8472 -1.9399 -2.2878 N 0 0 0 0 0 0 -4.3787 0.3723 -4.2500 N 0 0 0 0 0 0 0.9020 3.0322 -1.4599 Cl 0 0 0 0 0 0 -5.1882 -1.2651 1.6856 C 0 0 0 0 0 0 -4.2982 -0.6651 0.6016 C 0 0 0 0 0 0 0.6701 -0.0748 -1.3680 N 0 0 0 0 0 0 1.1994 0.1060 -0.2544 N 0 0 0 0 0 0 2.3181 -0.6472 -0.0344 N 0 0 0 0 0 0 2.7073 -1.8000 -0.8499 C 0 0 0 0 0 0 4.6825 1.1625 2.2016 O 0 0 0 0 0 0 5.4807 2.2656 2.1834 C 0 0 0 0 0 0 4.0567 -1.6474 -1.5090 C 0 0 0 0 0 0 5.1388 -2.4439 -1.1059 C 0 0 0 0 0 0 6.3816 -2.3255 -1.7311 C 0 0 0 0 0 0 6.5693 -1.4037 -2.7662 C 0 0 0 0 0 0 5.4913 -0.6105 -3.1746 C 0 0 0 0 0 0 4.2470 -0.7259 -2.5484 C 0 0 0 0 0 0 3.0883 -0.3137 1.1610 C 0 0 0 0 0 0 4.1021 0.8086 0.9340 C 0 0 0 0 0 0 5.7267 2.9501 1.1963 O 0 0 0 0 0 0 6.0212 2.5271 3.5562 C 0 0 0 0 0 0 7.8827 -1.3217 -3.4861 C 0 0 0 0 0 0 -1.7110 -1.1051 -1.6005 H 0 0 0 0 0 0 -1.7856 3.8574 -1.6572 H 0 0 0 0 0 0 -3.8938 2.6068 -1.8215 H 0 0 0 0 0 0 -8.3080 -2.3227 -1.4756 H 0 0 0 0 0 0 -8.3275 -1.8973 -3.1745 H 0 0 0 0 0 0 -3.3730 0.4021 -4.3799 H 0 0 0 0 0 0 -4.9213 0.2285 -5.0947 H 0 0 0 0 0 0 -4.6989 -1.1845 2.6625 H 0 0 0 0 0 0 -5.3868 -2.3254 1.4951 H 0 0 0 0 0 0 -6.1487 -0.7427 1.7480 H 0 0 0 0 0 0 -4.0895 0.3763 0.8747 H 0 0 0 0 0 0 -3.3494 -1.2132 0.6000 H 0 0 0 0 0 0 1.9613 -2.0126 -1.6226 H 0 0 0 0 0 0 2.6995 -2.6747 -0.1880 H 0 0 0 0 0 0 5.0194 -3.1728 -0.3047 H 0 0 0 0 0 0 7.2009 -2.9666 -1.4099 H 0 0 0 0 0 0 5.6103 0.0998 -3.9903 H 0 0 0 0 0 0 3.4217 -0.0997 -2.8815 H 0 0 0 0 0 0 3.5875 -1.2129 1.5403 H 0 0 0 0 0 0 2.3847 -0.0122 1.9465 H 0 0 0 0 0 0 4.9025 0.4810 0.2638 H 0 0 0 0 0 0 3.6035 1.6818 0.4977 H 0 0 0 0 0 0 6.6467 3.4252 3.5377 H 0 0 0 0 0 0 6.6315 1.6798 3.8793 H 0 0 0 0 0 0 5.1947 2.6935 4.2513 H 0 0 0 0 0 0 8.0876 -0.2954 -3.8115 H 0 0 0 0 0 0 7.8649 -1.9745 -4.3649 H 0 0 0 0 0 0 8.7088 -1.6286 -2.8373 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > <Name> 5-10p > <Family> A > <PC_uM> 1.700000 > <TG_uM> 0.630000 > <RL_uM> 3.850000 > <set> 0 $$$$ 5-10q Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 62 64 0 0 0 0 0 0 0 0999 V2000 -6.0986 -0.8015 -3.2331 N 0 0 0 0 0 0 -6.6314 -1.3822 -2.1585 C 0 0 0 0 0 0 -6.0799 -1.3629 -0.9467 N 0 0 0 0 0 0 -4.9125 -0.6908 -0.7879 C 0 0 0 0 0 0 -4.2777 -0.0360 -1.8447 C 0 0 0 0 0 0 -4.9272 -0.1590 -3.0751 C 0 0 0 0 0 0 -3.0272 0.7268 -1.6866 C 0 0 0 0 0 0 -1.7867 0.0727 -1.5795 C 0 0 0 0 0 0 -0.5793 0.7857 -1.4577 C 0 0 0 0 0 0 -0.6261 2.1900 -1.4775 C 0 0 0 0 0 0 -1.8507 2.8566 -1.5675 C 0 0 0 0 0 0 -3.0398 2.1296 -1.6678 C 0 0 0 0 0 0 -7.8144 -2.0380 -2.3056 N 0 0 0 0 0 0 -4.4298 0.4309 -4.2255 N 0 0 0 0 0 0 0.8107 3.1548 -1.4232 Cl 0 0 0 0 0 0 -5.1847 -1.3520 1.6679 C 0 0 0 0 0 0 -4.3138 -0.6909 0.6043 C 0 0 0 0 0 0 0.6166 0.0380 -1.3781 N 0 0 0 0 0 0 1.1650 0.2020 -0.2723 N 0 0 0 0 0 0 2.2836 -0.5589 -0.0840 N 0 0 0 0 0 0 2.6043 -1.7500 -0.8739 C 0 0 0 0 0 0 4.6036 1.2764 2.1736 O 0 0 0 0 0 0 5.3132 2.4366 2.2054 C 0 0 0 0 0 0 3.9667 -1.6884 -1.5204 C 0 0 0 0 0 0 4.9817 -2.5715 -1.1284 C 0 0 0 0 0 0 6.2342 -2.5378 -1.7481 C 0 0 0 0 0 0 6.4981 -1.6134 -2.7690 C 0 0 0 0 0 0 5.4792 -0.7321 -3.1624 C 0 0 0 0 0 0 4.2280 -0.7665 -2.5420 C 0 0 0 0 0 0 3.0743 -0.2437 1.1028 C 0 0 0 0 0 0 3.9790 0.9730 0.9131 C 0 0 0 0 0 0 5.4626 3.2017 1.2565 O 0 0 0 0 0 0 5.8887 2.6481 3.5727 C 0 0 0 0 0 0 7.8390 -1.5786 -3.4596 C 0 0 0 0 0 0 8.2554 -0.3112 -3.7628 F 0 0 0 0 0 0 7.8414 -2.2571 -4.6472 F 0 0 0 0 0 0 8.8559 -2.1239 -2.7250 F 0 0 0 0 0 0 -1.7509 -1.0168 -1.5948 H 0 0 0 0 0 0 -1.8891 3.9438 -1.5762 H 0 0 0 0 0 0 -3.9817 2.6703 -1.7510 H 0 0 0 0 0 0 -8.2356 -2.4930 -1.5087 H 0 0 0 0 0 0 -8.2599 -2.0737 -3.2097 H 0 0 0 0 0 0 -3.4240 0.4494 -4.3553 H 0 0 0 0 0 0 -4.9733 0.2714 -5.0679 H 0 0 0 0 0 0 -4.6800 -1.3251 2.6390 H 0 0 0 0 0 0 -5.3845 -2.4009 1.4238 H 0 0 0 0 0 0 -6.1462 -0.8369 1.7680 H 0 0 0 0 0 0 -4.1257 0.3437 0.9118 H 0 0 0 0 0 0 -3.3540 -1.2187 0.5742 H 0 0 0 0 0 0 1.8586 -1.9268 -1.6564 H 0 0 0 0 0 0 2.5368 -2.6072 -0.1940 H 0 0 0 0 0 0 4.8026 -3.3002 -0.3387 H 0 0 0 0 0 0 7.0026 -3.2427 -1.4278 H 0 0 0 0 0 0 5.6582 -0.0086 -3.9594 H 0 0 0 0 0 0 3.4545 -0.0698 -2.8629 H 0 0 0 0 0 0 3.6658 -1.1182 1.4002 H 0 0 0 0 0 0 2.3805 -0.0619 1.9335 H 0 0 0 0 0 0 4.7552 0.7629 0.1695 H 0 0 0 0 0 0 3.3857 1.8309 0.5768 H 0 0 0 0 0 0 6.4426 3.5913 3.5949 H 0 0 0 0 0 0 6.5744 1.8320 3.8134 H 0 0 0 0 0 0 5.0824 2.7019 4.3092 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 M END > <Name> 5-10q > <Family> A > <PC_uM> 1.350000 > <TG_uM> 2.540000 > <RL_uM> 6.620000 > <set> 0 $$$$ 5-10r Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 61 63 0 0 0 0 0 0 0 0999 V2000 -5.5083 -0.8215 -3.1311 N 0 0 0 0 0 0 -6.0369 -1.3646 -2.0352 C 0 0 0 0 0 0 -5.4658 -1.3306 -0.8308 N 0 0 0 0 0 0 -4.2848 -0.6736 -0.7074 C 0 0 0 0 0 0 -3.6545 -0.0612 -1.7916 C 0 0 0 0 0 0 -4.3234 -0.1991 -3.0088 C 0 0 0 0 0 0 -2.3991 0.6974 -1.6750 C 0 0 0 0 0 0 -1.1557 0.0473 -1.5931 C 0 0 0 0 0 0 0.0480 0.7666 -1.5136 C 0 0 0 0 0 0 -0.0039 2.1707 -1.5491 C 0 0 0 0 0 0 -1.2310 2.8331 -1.6171 C 0 0 0 0 0 0 -2.4173 2.1007 -1.6739 C 0 0 0 0 0 0 -7.2391 -1.9871 -2.1547 N 0 0 0 0 0 0 -3.8413 0.3660 -4.1764 N 0 0 0 0 0 0 1.4307 3.1384 -1.5300 Cl 0 0 0 0 0 0 -4.5173 -1.2479 1.7804 C 0 0 0 0 0 0 -3.6657 -0.6328 0.6758 C 0 0 0 0 0 0 1.2542 0.0370 -1.4482 N 0 0 0 0 0 0 1.7775 0.1822 -0.3272 N 0 0 0 0 0 0 2.9447 -0.5073 -0.1637 N 0 0 0 0 0 0 3.2571 -1.7349 -0.9018 C 0 0 0 0 0 0 4.9653 1.5654 2.1885 O 0 0 0 0 0 0 5.4856 2.8221 2.2694 C 0 0 0 0 0 0 4.5865 -1.6730 -1.6209 C 0 0 0 0 0 0 5.5679 -2.6516 -1.3904 C 0 0 0 0 0 0 6.7781 -2.6163 -2.1009 C 0 0 0 0 0 0 7.0193 -1.6042 -3.0373 C 0 0 0 0 0 0 6.0458 -0.6306 -3.2668 C 0 0 0 0 0 0 4.8384 -0.6666 -2.5665 C 0 0 0 0 0 0 3.7278 -0.1520 1.0189 C 0 0 0 0 0 0 4.2564 1.2834 0.9687 C 0 0 0 0 0 0 5.4055 3.6779 1.3949 O 0 0 0 0 0 0 6.1507 3.0266 3.5964 C 0 0 0 0 0 0 7.7939 -3.6522 -1.8682 N 0 3 0 0 0 0 8.8537 -3.6017 -2.5194 O 0 0 0 0 0 0 7.5489 -4.5404 -1.0285 O 0 5 0 0 0 0 -1.1119 -1.0413 -1.5942 H 0 0 0 0 0 0 -1.2725 3.9201 -1.6351 H 0 0 0 0 0 0 -3.3641 2.6365 -1.7417 H 0 0 0 0 0 0 -7.6837 -2.3867 -1.3416 H 0 0 0 0 0 0 -7.7021 -2.0036 -3.0523 H 0 0 0 0 0 0 -2.8383 0.3889 -4.3250 H 0 0 0 0 0 0 -4.4022 0.2079 -5.0070 H 0 0 0 0 0 0 -4.0044 -1.1639 2.7451 H 0 0 0 0 0 0 -4.7071 -2.3100 1.5917 H 0 0 0 0 0 0 -5.4828 -0.7375 1.8667 H 0 0 0 0 0 0 -3.4669 0.4103 0.9468 H 0 0 0 0 0 0 -2.7084 -1.1659 0.6474 H 0 0 0 0 0 0 2.4818 -1.9634 -1.6425 H 0 0 0 0 0 0 3.2395 -2.5562 -0.1756 H 0 0 0 0 0 0 5.3751 -3.4419 -0.6676 H 0 0 0 0 0 0 7.9493 -1.5600 -3.5973 H 0 0 0 0 0 0 6.2239 0.1555 -3.9996 H 0 0 0 0 0 0 4.0852 0.0955 -2.7666 H 0 0 0 0 0 0 4.5672 -0.8471 1.1315 H 0 0 0 0 0 0 3.0931 -0.2974 1.9009 H 0 0 0 0 0 0 4.9306 1.4072 0.1121 H 0 0 0 0 0 0 3.4242 1.9897 0.8696 H 0 0 0 0 0 0 6.6916 3.9777 3.5900 H 0 0 0 0 0 0 6.8716 2.2257 3.7792 H 0 0 0 0 0 0 5.3948 3.0502 4.3846 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > <Name> 5-10r > <Family> A > <PC_uM> 1.300000 > <TG_uM> 0.830000 > <RL_uM> 1.610000 > <set> 0 $$$$ 5-10t Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 65 68 0 0 0 0 0 0 0 0999 V2000 -5.6774 -0.9536 -3.0926 N 0 0 0 0 0 0 -6.2703 -1.1761 -1.9213 C 0 0 0 0 0 0 -5.7722 -0.8009 -0.7434 N 0 0 0 0 0 0 -4.5850 -0.1465 -0.7347 C 0 0 0 0 0 0 -3.8817 0.1314 -1.9066 C 0 0 0 0 0 0 -4.4909 -0.3213 -3.0786 C 0 0 0 0 0 0 -2.5916 0.8392 -1.9191 C 0 0 0 0 0 0 -1.3890 0.1431 -1.7086 C 0 0 0 0 0 0 -0.1440 0.7929 -1.7457 C 0 0 0 0 0 0 -0.1131 2.1690 -2.0242 C 0 0 0 0 0 0 -1.3006 2.8790 -2.2237 C 0 0 0 0 0 0 -2.5302 2.2175 -2.1679 C 0 0 0 0 0 0 -7.4623 -1.8310 -1.9238 N 0 0 0 0 0 0 -3.9421 -0.0883 -4.3271 N 0 0 0 0 0 0 1.3798 3.0346 -2.1520 Cl 0 0 0 0 0 0 -4.9649 -0.0404 1.7941 C 0 0 0 0 0 0 -4.0408 0.2642 0.6197 C 0 0 0 0 0 0 1.0178 0.0182 -1.5478 N 0 0 0 0 0 0 1.4879 0.2399 -0.4160 N 0 0 0 0 0 0 2.5702 -0.5285 -0.0922 N 0 0 0 0 0 0 3.0385 -1.6756 -0.8825 C 0 0 0 0 0 0 4.7727 1.2065 2.3650 O 0 0 0 0 0 0 5.6677 2.2312 2.4157 C 0 0 0 0 0 0 4.4444 -1.4959 -1.4251 C 0 0 0 0 0 0 5.5914 -2.1358 -0.8657 C 0 0 0 0 0 0 6.8619 -1.8797 -1.4491 C 0 0 0 0 0 0 6.9705 -1.0207 -2.5515 C 0 0 0 0 0 0 5.8477 -0.4018 -3.0899 C 0 0 0 0 0 0 4.5975 -0.6348 -2.5303 C 0 0 0 0 0 0 3.2198 -0.2006 1.1741 C 0 0 0 0 0 0 4.2134 0.9555 1.0630 C 0 0 0 0 0 0 6.0072 2.9229 1.4631 O 0 0 0 0 0 0 6.1788 2.3991 3.8136 C 0 0 0 0 0 0 5.5589 -3.0156 0.2446 C 0 0 0 0 0 0 6.7178 -3.6063 0.7564 C 0 0 0 0 0 0 7.9466 -3.3395 0.1724 C 0 0 0 0 0 0 8.0169 -2.4834 -0.9238 C 0 0 0 0 0 0 -1.4124 -0.9294 -1.5155 H 0 0 0 0 0 0 -1.2788 3.9456 -2.4360 H 0 0 0 0 0 0 -3.4432 2.7876 -2.3375 H 0 0 0 0 0 0 -7.9387 -2.0025 -1.0512 H 0 0 0 0 0 0 -7.8625 -2.1372 -2.7978 H 0 0 0 0 0 0 -2.9326 -0.0977 -4.4248 H 0 0 0 0 0 0 -4.4613 -0.4665 -5.1125 H 0 0 0 0 0 0 -4.5017 0.2830 2.7314 H 0 0 0 0 0 0 -5.1669 -1.1141 1.8733 H 0 0 0 0 0 0 -5.9224 0.4815 1.6909 H 0 0 0 0 0 0 -3.8428 1.3423 0.6127 H 0 0 0 0 0 0 -3.0897 -0.2544 0.7878 H 0 0 0 0 0 0 2.3665 -1.8730 -1.7261 H 0 0 0 0 0 0 2.9420 -2.5619 -0.2500 H 0 0 0 0 0 0 7.9420 -0.8212 -3.0038 H 0 0 0 0 0 0 5.9496 0.2663 -3.9441 H 0 0 0 0 0 0 3.7269 -0.1363 -2.9585 H 0 0 0 0 0 0 3.7079 -1.0938 1.5780 H 0 0 0 0 0 0 2.4387 0.0562 1.9013 H 0 0 0 0 0 0 5.0216 0.7061 0.3677 H 0 0 0 0 0 0 3.7030 1.8582 0.7059 H 0 0 0 0 0 0 6.9163 3.2066 3.8354 H 0 0 0 0 0 0 6.6646 1.4772 4.1427 H 0 0 0 0 0 0 5.3532 2.6602 4.4809 H 0 0 0 0 0 0 4.6257 -3.2614 0.7463 H 0 0 0 0 0 0 6.6536 -4.2772 1.6116 H 0 0 0 0 0 0 8.8512 -3.7987 0.5664 H 0 0 0 0 0 0 8.9928 -2.2894 -1.3689 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > <Name> 5-10t > <Family> A > <PC_uM> 0.053000 > <TG_uM> 0.200000 > <RL_uM> 0.280000 > <set> 0 $$$$ 5-10u Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 65 68 0 0 0 0 0 0 0 0999 V2000 -5.1235 -0.4079 -4.5607 N 0 0 0 0 0 0 -5.9059 -1.2653 -3.9066 C 0 0 0 0 0 0 -5.9016 -1.4291 -2.5849 N 0 0 0 0 0 0 -5.0514 -0.6668 -1.8545 C 0 0 0 0 0 0 -4.1912 0.2617 -2.4427 C 0 0 0 0 0 0 -4.2684 0.3342 -3.8343 C 0 0 0 0 0 0 -3.2714 1.1002 -1.6596 C 0 0 0 0 0 0 -2.0257 0.5974 -1.2375 C 0 0 0 0 0 0 -1.1274 1.3707 -0.4753 C 0 0 0 0 0 0 -1.5135 2.6835 -0.1513 C 0 0 0 0 0 0 -2.7439 3.2015 -0.5663 C 0 0 0 0 0 0 -3.6172 2.4129 -1.3149 C 0 0 0 0 0 0 -6.7767 -2.0188 -4.6312 N 0 0 0 0 0 0 -3.5147 1.2386 -4.5609 N 0 0 0 0 0 0 -0.4782 3.7139 0.7816 Cl 0 0 0 0 0 0 -6.0616 -1.9167 0.1372 C 0 0 0 0 0 0 -5.0885 -0.8492 -0.3497 C 0 0 0 0 0 0 0.1202 0.8915 -0.0045 N 0 0 0 0 0 0 0.4008 -0.2598 -0.3810 N 0 0 0 0 0 0 1.5749 -0.7336 0.1358 N 0 0 0 0 0 0 1.9692 -2.0864 -0.2571 C 0 0 0 0 0 0 3.9324 1.9882 1.1799 O 0 0 0 0 0 0 4.9981 1.5769 1.9199 C 0 0 0 0 0 0 4.4229 -2.5454 -0.6608 C 0 0 0 0 0 0 5.5652 -2.5586 -1.4782 C 0 0 0 0 0 0 5.4605 -2.1331 -2.8219 C 0 0 0 0 0 0 4.2178 -1.7025 -3.3105 C 0 0 0 0 0 0 3.0906 -1.6930 -2.4861 C 0 0 0 0 0 0 3.1811 -2.1139 -1.1544 C 0 0 0 0 0 0 2.4387 0.0523 1.0205 C 0 0 0 0 0 0 3.3689 1.0151 0.2767 C 0 0 0 0 0 0 5.4911 0.4546 1.8905 O 0 0 0 0 0 0 5.4698 2.6869 2.8069 C 0 0 0 0 0 0 6.8099 -2.9842 -0.9869 C 0 0 0 0 0 0 7.9362 -2.9917 -1.8110 C 0 0 0 0 0 0 7.8320 -2.5765 -3.1356 C 0 0 0 0 0 0 6.6021 -2.1493 -3.6388 C 0 0 0 0 0 0 -1.7600 -0.4242 -1.5070 H 0 0 0 0 0 0 -3.0311 4.2191 -0.3100 H 0 0 0 0 0 0 -4.5728 2.8319 -1.6289 H 0 0 0 0 0 0 -7.3996 -2.6520 -4.1531 H 0 0 0 0 0 0 -6.8268 -1.9024 -5.6321 H 0 0 0 0 0 0 -2.5805 1.4656 -4.2367 H 0 0 0 0 0 0 -3.6340 1.2082 -5.5684 H 0 0 0 0 0 0 -6.0321 -1.9838 1.2293 H 0 0 0 0 0 0 -5.8071 -2.9016 -0.2697 H 0 0 0 0 0 0 -7.0902 -1.6832 -0.1568 H 0 0 0 0 0 0 -5.3639 0.1058 0.1122 H 0 0 0 0 0 0 -4.0864 -1.1211 0.0015 H 0 0 0 0 0 0 1.1298 -2.5696 -0.7731 H 0 0 0 0 0 0 2.1409 -2.6627 0.6595 H 0 0 0 0 0 0 4.5024 -2.8675 0.3774 H 0 0 0 0 0 0 4.1167 -1.3663 -4.3413 H 0 0 0 0 0 0 2.1385 -1.3486 -2.8889 H 0 0 0 0 0 0 3.0241 -0.6397 1.6375 H 0 0 0 0 0 0 1.8136 0.6029 1.7346 H 0 0 0 0 0 0 4.1674 0.4885 -0.2568 H 0 0 0 0 0 0 2.8111 1.5807 -0.4775 H 0 0 0 0 0 0 4.7370 2.8635 3.5979 H 0 0 0 0 0 0 5.6236 3.5952 2.2183 H 0 0 0 0 0 0 6.4249 2.4075 3.2601 H 0 0 0 0 0 0 6.9136 -3.3121 0.0468 H 0 0 0 0 0 0 8.8961 -3.3197 -1.4171 H 0 0 0 0 0 0 8.7114 -2.5800 -3.7770 H 0 0 0 0 0 0 6.5411 -1.8262 -4.6772 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 29 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > <Name> 5-10u > <Family> A > <PC_uM> 0.590000 > <TG_uM> 1.050000 > <RL_uM> 0.620000 > <set> 0 $$$$ 5-10v Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 58 60 0 0 0 0 0 0 0 0999 V2000 -5.1006 -0.7844 -3.0193 N 0 0 0 0 0 0 -5.6184 -1.2904 -1.9023 C 0 0 0 0 0 0 -5.0257 -1.2393 -0.7106 N 0 0 0 0 0 0 -3.8235 -0.6193 -0.6224 C 0 0 0 0 0 0 -3.1919 -0.0564 -1.7326 C 0 0 0 0 0 0 -3.8970 -0.1908 -2.9328 C 0 0 0 0 0 0 -1.8926 0.6341 -1.6640 C 0 0 0 0 0 0 -0.6891 -0.0870 -1.5713 C 0 0 0 0 0 0 0.5599 0.5583 -1.5730 C 0 0 0 0 0 0 0.5936 1.9579 -1.6987 C 0 0 0 0 0 0 -0.5924 2.6914 -1.7627 C 0 0 0 0 0 0 -1.8237 2.0331 -1.7409 C 0 0 0 0 0 0 -6.8340 -1.8952 -1.9742 N 0 0 0 0 0 0 -3.4321 0.3453 -4.1206 N 0 0 0 0 0 0 2.0842 2.8312 -1.8213 Cl 0 0 0 0 0 0 -4.0547 -1.1327 1.8746 C 0 0 0 0 0 0 -3.1935 -0.5583 0.7538 C 0 0 0 0 0 0 1.7191 -0.2431 -1.5197 N 0 0 0 0 0 0 2.3331 -0.0478 -0.4539 N 0 0 0 0 0 0 3.5004 -0.7501 -0.3414 N 0 0 0 0 0 0 3.9715 -1.7276 -1.3275 C 0 0 0 0 0 0 5.9796 1.2533 1.6375 O 0 0 0 0 0 0 5.4397 1.8668 2.7266 C 0 0 0 0 0 0 5.0506 -1.1937 -2.2381 C 0 0 0 0 0 0 6.3733 -1.6321 -2.1177 C 0 0 0 0 0 0 7.3287 -1.1216 -2.9832 C 0 0 0 0 0 0 7.0601 -0.2127 -3.9503 N 0 0 0 0 0 0 5.7761 0.2033 -4.0469 C 0 0 0 0 0 0 4.7547 -0.2506 -3.2275 C 0 0 0 0 0 0 4.3632 -0.3763 0.7769 C 0 0 0 0 0 0 5.0722 0.9616 0.5569 C 0 0 0 0 0 0 4.2544 2.1489 2.8687 O 0 0 0 0 0 0 6.5063 2.1518 3.7395 C 0 0 0 0 0 0 -0.7133 -1.1742 -1.5147 H 0 0 0 0 0 0 -0.5693 3.7751 -1.8516 H 0 0 0 0 0 0 -2.7359 2.6241 -1.8147 H 0 0 0 0 0 0 -7.2549 -2.2605 -1.1331 H 0 0 0 0 0 0 -7.3268 -1.9329 -2.8544 H 0 0 0 0 0 0 -2.4331 0.3595 -4.2913 H 0 0 0 0 0 0 -4.0157 0.1804 -4.9351 H 0 0 0 0 0 0 -3.5360 -1.0394 2.8340 H 0 0 0 0 0 0 -4.2646 -2.1952 1.7082 H 0 0 0 0 0 0 -5.0118 -0.6049 1.9534 H 0 0 0 0 0 0 -2.9717 0.4873 0.9960 H 0 0 0 0 0 0 -2.2499 -1.1132 0.7320 H 0 0 0 0 0 0 3.1381 -2.1051 -1.9314 H 0 0 0 0 0 0 4.3388 -2.5967 -0.7666 H 0 0 0 0 0 0 6.6640 -2.3600 -1.3651 H 0 0 0 0 0 0 8.3664 -1.4436 -2.9135 H 0 0 0 0 0 0 5.5746 0.9378 -4.8249 H 0 0 0 0 0 0 3.7464 0.1281 -3.3639 H 0 0 0 0 0 0 5.0914 -1.1756 0.9591 H 0 0 0 0 0 0 3.7416 -0.3289 1.6788 H 0 0 0 0 0 0 5.6768 0.9266 -0.3543 H 0 0 0 0 0 0 4.3558 1.7806 0.4211 H 0 0 0 0 0 0 6.0596 2.6532 4.6034 H 0 0 0 0 0 0 7.2617 2.8128 3.3066 H 0 0 0 0 0 0 6.9609 1.2165 4.0757 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > <Name> 5-10v > <Family> A > <PC_uM> 3.460000 > <TG_uM> 0.640000 > <RL_uM> 6.190000 > <set> 0 $$$$ 5-10s Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 61 63 0 0 0 0 0 0 0 0999 V2000 -6.1151 -0.7167 -3.2176 N 0 0 0 0 0 0 -6.6459 -1.3438 -2.1685 C 0 0 0 0 0 0 -6.1031 -1.3549 -0.9506 N 0 0 0 0 0 0 -4.9376 -0.6876 -0.7641 C 0 0 0 0 0 0 -4.2999 -0.0038 -1.8028 C 0 0 0 0 0 0 -4.9488 -0.0735 -3.0370 C 0 0 0 0 0 0 -3.0386 0.7295 -1.6261 C 0 0 0 0 0 0 -1.8116 0.0458 -1.5671 C 0 0 0 0 0 0 -0.5932 0.7307 -1.4436 C 0 0 0 0 0 0 -0.6132 2.1373 -1.4181 C 0 0 0 0 0 0 -1.8250 2.8311 -1.4583 C 0 0 0 0 0 0 -3.0273 2.1305 -1.5547 C 0 0 0 0 0 0 -7.8093 -2.0226 -2.3488 N 0 0 0 0 0 0 -4.4564 0.5706 -4.1600 N 0 0 0 0 0 0 0.8456 3.0687 -1.3663 Cl 0 0 0 0 0 0 -5.2296 -1.4046 1.6739 C 0 0 0 0 0 0 -4.3475 -0.7246 0.6332 C 0 0 0 0 0 0 0.5896 -0.0374 -1.3933 N 0 0 0 0 0 0 1.1347 0.0942 -0.2820 N 0 0 0 0 0 0 2.2768 -0.6373 -0.1276 N 0 0 0 0 0 0 2.6045 -1.8246 -0.9204 C 0 0 0 0 0 0 4.5040 1.3162 2.1133 O 0 0 0 0 0 0 4.9608 2.5935 2.2329 C 0 0 0 0 0 0 3.9299 -1.7130 -1.6453 C 0 0 0 0 0 0 4.9964 -2.5704 -1.3213 C 0 0 0 0 0 0 6.2151 -2.4909 -2.0059 C 0 0 0 0 0 0 6.3713 -1.5467 -3.0293 C 0 0 0 0 0 0 5.3175 -0.6834 -3.3610 C 0 0 0 0 0 0 4.1027 -0.7732 -2.6732 C 0 0 0 0 0 0 3.0924 -0.3047 1.0348 C 0 0 0 0 0 0 3.8494 1.0122 0.8675 C 0 0 0 0 0 0 4.8927 3.4553 1.3654 O 0 0 0 0 0 0 5.5731 2.7930 3.5869 C 0 0 0 0 0 0 7.6419 -1.4709 -3.7607 N 0 3 0 0 0 0 8.5712 -2.2243 -3.4150 O 0 0 0 0 0 0 7.7363 -0.6557 -4.6995 O 0 5 0 0 0 0 -1.7940 -1.0411 -1.6294 H 0 0 0 0 0 0 -1.8424 3.9192 -1.4354 H 0 0 0 0 0 0 -3.9626 2.6908 -1.6016 H 0 0 0 0 0 0 -8.2489 -2.4753 -1.5599 H 0 0 0 0 0 0 -8.2498 -2.0358 -3.2564 H 0 0 0 0 0 0 -3.4509 0.6086 -4.2939 H 0 0 0 0 0 0 -5.0045 0.4628 -5.0061 H 0 0 0 0 0 0 -4.7519 -1.3656 2.6586 H 0 0 0 0 0 0 -5.3987 -2.4581 1.4243 H 0 0 0 0 0 0 -6.2065 -0.9131 1.7511 H 0 0 0 0 0 0 -4.1545 0.3000 0.9685 H 0 0 0 0 0 0 -3.3861 -1.2524 0.6044 H 0 0 0 0 0 0 1.8182 -2.0441 -1.6510 H 0 0 0 0 0 0 2.6164 -2.6705 -0.2256 H 0 0 0 0 0 0 4.8860 -3.3168 -0.5363 H 0 0 0 0 0 0 7.0192 -3.1725 -1.7355 H 0 0 0 0 0 0 5.4202 0.0536 -4.1553 H 0 0 0 0 0 0 3.2835 -0.1081 -2.9446 H 0 0 0 0 0 0 3.7935 -1.1229 1.2416 H 0 0 0 0 0 0 2.4313 -0.2500 1.9093 H 0 0 0 0 0 0 4.6002 0.9268 0.0763 H 0 0 0 0 0 0 3.1509 1.8161 0.6069 H 0 0 0 0 0 0 5.8806 3.8363 3.7010 H 0 0 0 0 0 0 6.4517 2.1514 3.6860 H 0 0 0 0 0 0 4.8424 2.5646 4.3665 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > <Name> 5-10s > <Family> A > <PC_uM> 1.210000 > <TG_uM> 85.000000 > <RL_uM> 3.330000 > <set> 0 $$$$ 5-12b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 59 0 0 0 0 0 0 0 0999 V2000 -5.7412 0.4100 -0.1835 N 0 0 0 0 0 0 -5.9964 -0.8266 -0.6085 C 0 0 0 0 0 0 -5.1405 -1.5734 -1.3051 N 0 0 0 0 0 0 -3.9322 -1.0381 -1.6061 C 0 0 0 0 0 0 -3.5648 0.2464 -1.2023 C 0 0 0 0 0 0 -4.5329 0.9289 -0.4653 C 0 0 0 0 0 0 -2.2577 0.8364 -1.5265 C 0 0 0 0 0 0 -1.1404 0.6013 -0.7069 C 0 0 0 0 0 0 0.1217 1.1393 -1.0127 C 0 0 0 0 0 0 0.2491 1.9500 -2.1505 C 0 0 0 0 0 0 -0.8523 2.1974 -2.9727 C 0 0 0 0 0 0 -2.0960 1.6424 -2.6626 C 0 0 0 0 0 0 -7.2107 -1.3644 -0.3145 N 0 0 0 0 0 0 -4.3420 2.2288 -0.0315 N 0 0 0 0 0 0 1.7639 2.6679 -2.5766 Cl 0 0 0 0 0 0 -3.5416 -3.2575 -2.8253 C 0 0 0 0 0 0 -2.9807 -1.9015 -2.4118 C 0 0 0 0 0 0 1.2134 0.8923 -0.1558 N 0 0 0 0 0 0 1.6391 -0.2657 -0.3349 N 0 0 0 0 0 0 2.7073 -0.5940 0.4546 N 0 0 0 0 0 0 3.2613 -1.9367 0.2767 C 0 0 0 0 0 0 4.8721 2.3858 1.5371 C 0 0 0 0 0 0 5.6387 1.8078 2.5909 O 0 0 0 0 0 0 4.4778 -1.9748 -0.6166 C 0 0 0 0 0 0 5.7319 -2.3299 -0.0983 C 0 0 0 0 0 0 6.8559 -2.3699 -0.9261 C 0 0 0 0 0 0 6.7388 -2.0575 -2.2792 C 0 0 0 0 0 0 5.4982 -1.7049 -2.8071 C 0 0 0 0 0 0 4.3733 -1.6646 -1.9812 C 0 0 0 0 0 0 3.3737 0.3587 1.3480 C 0 0 0 0 0 0 4.3356 1.2968 0.6178 C 0 0 0 0 0 0 -1.2437 -0.0153 0.1854 H 0 0 0 0 0 0 -0.7531 2.8231 -3.8571 H 0 0 0 0 0 0 -2.9436 1.8476 -3.3162 H 0 0 0 0 0 0 -7.4295 -2.3000 -0.6230 H 0 0 0 0 0 0 -7.8826 -0.8257 0.2113 H 0 0 0 0 0 0 -3.4111 2.5173 0.2493 H 0 0 0 0 0 0 -5.1047 2.6306 0.5040 H 0 0 0 0 0 0 -2.7970 -3.8112 -3.4062 H 0 0 0 0 0 0 -4.4372 -3.1448 -3.4457 H 0 0 0 0 0 0 -3.8044 -3.8628 -1.9513 H 0 0 0 0 0 0 -2.0732 -2.0731 -1.8212 H 0 0 0 0 0 0 -2.6968 -1.3609 -3.3223 H 0 0 0 0 0 0 2.4850 -2.5849 -0.1498 H 0 0 0 0 0 0 3.4853 -2.3418 1.2706 H 0 0 0 0 0 0 5.5221 3.0631 0.9739 H 0 0 0 0 0 0 4.0551 2.9677 1.9757 H 0 0 0 0 0 0 5.9721 2.5633 3.1216 H 0 0 0 0 0 0 5.8435 -2.5759 0.9572 H 0 0 0 0 0 0 7.8250 -2.6453 -0.5134 H 0 0 0 0 0 0 7.6157 -2.0888 -2.9234 H 0 0 0 0 0 0 5.4057 -1.4604 -3.8638 H 0 0 0 0 0 0 3.4100 -1.3852 -2.4063 H 0 0 0 0 0 0 3.9080 -0.2141 2.1151 H 0 0 0 0 0 0 2.6028 0.9293 1.8791 H 0 0 0 0 0 0 5.1749 0.7162 0.2202 H 0 0 0 0 0 0 3.8360 1.7664 -0.2359 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > <Name> 5-12b > <Family> A > <PC_uM> 0.680000 > <TG_uM> 2.010000 > <RL_uM> 7.350000 > <set> 1 $$$$ 5-12c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 59 0 0 0 0 0 0 0 0999 V2000 -4.4516 0.1603 1.7355 N 0 0 0 0 0 0 -4.6633 -1.0542 2.2403 C 0 0 0 0 0 0 -3.8253 -1.6821 3.0644 N 0 0 0 0 0 0 -2.6846 -1.0408 3.4174 C 0 0 0 0 0 0 -2.3662 0.2312 2.9391 C 0 0 0 0 0 0 -3.3082 0.7838 2.0708 C 0 0 0 0 0 0 -1.1335 0.9366 3.3194 C 0 0 0 0 0 0 0.0726 0.6935 2.6401 C 0 0 0 0 0 0 1.2646 1.3429 3.0045 C 0 0 0 0 0 0 1.2299 2.2744 4.0526 C 0 0 0 0 0 0 0.0389 2.5316 4.7346 C 0 0 0 0 0 0 -1.1335 1.8649 4.3708 C 0 0 0 0 0 0 -5.8107 -1.6978 1.8950 N 0 0 0 0 0 0 -3.1634 2.0557 1.5461 N 0 0 0 0 0 0 2.6519 3.1322 4.5363 Cl 0 0 0 0 0 0 -2.2638 -3.1233 4.8493 C 0 0 0 0 0 0 -1.7542 -1.7695 4.3677 C 0 0 0 0 0 0 2.4516 1.0853 2.2898 N 0 0 0 0 0 0 2.9081 -0.0302 2.6073 N 0 0 0 0 0 0 4.0713 -0.3493 1.9683 N 0 0 0 0 0 0 4.6361 -1.6649 2.2507 C 0 0 0 0 0 0 5.6567 -1.6356 3.3868 C 0 0 0 0 0 0 6.1809 -2.9461 3.6129 O 0 0 0 0 0 0 6.1024 0.8433 -2.0352 C 0 0 0 0 0 0 6.7917 1.6834 -2.9114 C 0 0 0 0 0 0 6.3539 2.9909 -3.1152 C 0 0 0 0 0 0 5.2277 3.4606 -2.4417 C 0 0 0 0 0 0 4.5366 2.6224 -1.5651 C 0 0 0 0 0 0 4.9652 1.3041 -1.3582 C 0 0 0 0 0 0 4.7592 0.5460 1.0339 C 0 0 0 0 0 0 4.2300 0.4040 -0.3948 C 0 0 0 0 0 0 0.0953 -0.0164 1.8140 H 0 0 0 0 0 0 0.0122 3.2511 5.5499 H 0 0 0 0 0 0 -2.0533 2.0798 4.9143 H 0 0 0 0 0 0 -5.9956 -2.6187 2.2636 H 0 0 0 0 0 0 -6.4673 -1.2512 1.2725 H 0 0 0 0 0 0 -2.2317 2.3854 1.3180 H 0 0 0 0 0 0 -3.9007 2.3594 0.9185 H 0 0 0 0 0 0 -1.5380 -3.5770 5.5320 H 0 0 0 0 0 0 -2.4142 -3.8129 4.0118 H 0 0 0 0 0 0 -3.2137 -3.0231 5.3851 H 0 0 0 0 0 0 -1.5825 -1.1394 5.2483 H 0 0 0 0 0 0 -0.7910 -1.9258 3.8682 H 0 0 0 0 0 0 5.0891 -2.0618 1.3347 H 0 0 0 0 0 0 3.8193 -2.3522 2.5042 H 0 0 0 0 0 0 5.1914 -1.2833 4.3134 H 0 0 0 0 0 0 6.4900 -0.9684 3.1438 H 0 0 0 0 0 0 6.8195 -2.8490 4.3522 H 0 0 0 0 0 0 6.4602 -0.1748 -1.8844 H 0 0 0 0 0 0 7.6731 1.3171 -3.4353 H 0 0 0 0 0 0 6.8923 3.6453 -3.7985 H 0 0 0 0 0 0 4.8872 4.4828 -2.5982 H 0 0 0 0 0 0 3.6603 3.0054 -1.0431 H 0 0 0 0 0 0 5.8303 0.3114 1.0699 H 0 0 0 0 0 0 4.6689 1.5790 1.3907 H 0 0 0 0 0 0 4.3178 -0.6381 -0.7281 H 0 0 0 0 0 0 3.1570 0.6310 -0.4309 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > <Name> 5-12c > <Family> A > <PC_uM> 0.480000 > <TG_uM> 1.790000 > <RL_uM> 4.670000 > <set> 0 $$$$ 5-12d Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 57 59 0 0 0 0 0 0 0 0999 V2000 -5.2829 0.7167 -1.7685 N 0 0 0 0 0 0 -5.8617 0.1791 -0.6961 C 0 0 0 0 0 0 -5.2504 -0.0103 0.4724 N 0 0 0 0 0 0 -3.9554 0.3761 0.5802 C 0 0 0 0 0 0 -3.2571 0.9462 -0.4854 C 0 0 0 0 0 0 -3.9920 1.0792 -1.6639 C 0 0 0 0 0 0 -1.8568 1.3822 -0.3744 C 0 0 0 0 0 0 -0.8009 0.4679 -0.5324 C 0 0 0 0 0 0 0.5399 0.8695 -0.4163 C 0 0 0 0 0 0 0.8197 2.2224 -0.1624 C 0 0 0 0 0 0 -0.2180 3.1424 -0.0016 C 0 0 0 0 0 0 -1.5462 2.7238 -0.1065 C 0 0 0 0 0 0 -7.1631 -0.2047 -0.7984 N 0 0 0 0 0 0 -3.4582 1.6637 -2.7987 N 0 0 0 0 0 0 2.4465 2.7998 -0.0458 Cl 0 0 0 0 0 0 -4.1936 -0.3929 3.0126 C 0 0 0 0 0 0 -3.2828 0.1568 1.9215 C 0 0 0 0 0 0 1.5561 -0.0898 -0.6017 N 0 0 0 0 0 0 1.9609 -0.4953 0.5039 N 0 0 0 0 0 0 2.9806 -1.4070 0.4372 N 0 0 0 0 0 0 3.5027 -1.9708 -0.8288 C 0 0 0 0 0 0 3.4681 -1.8895 1.7316 C 0 0 0 0 0 0 4.3900 -0.8922 2.4334 C 0 0 0 0 0 0 4.7965 -1.4108 3.7037 O 0 0 0 0 0 0 5.0251 -1.8897 -0.9081 C 0 0 0 0 0 0 5.8657 -2.9715 -0.6007 C 0 0 0 0 0 0 7.2550 -2.8418 -0.6775 C 0 0 0 0 0 0 7.8264 -1.6315 -1.0627 C 0 0 0 0 0 0 7.0093 -0.5464 -1.3683 C 0 0 0 0 0 0 5.6209 -0.6724 -1.2867 C 0 0 0 0 0 0 2.9139 -3.3654 -1.0736 C 0 0 0 0 0 0 -1.0171 -0.5783 -0.7462 H 0 0 0 0 0 0 -0.0022 4.1891 0.2002 H 0 0 0 0 0 0 -2.3418 3.4587 0.0182 H 0 0 0 0 0 0 -7.6240 -0.6210 -0.0031 H 0 0 0 0 0 0 -7.6542 -0.0833 -1.6713 H 0 0 0 0 0 0 -2.4765 1.5161 -3.0063 H 0 0 0 0 0 0 -4.0739 1.7050 -3.6044 H 0 0 0 0 0 0 -3.6304 -0.5224 3.9426 H 0 0 0 0 0 0 -4.6086 -1.3671 2.7323 H 0 0 0 0 0 0 -5.0269 0.2881 3.2151 H 0 0 0 0 0 0 -2.8710 1.1100 2.2733 H 0 0 0 0 0 0 -2.4509 -0.5440 1.7859 H 0 0 0 0 0 0 3.1423 -1.3582 -1.6645 H 0 0 0 0 0 0 3.9701 -2.8553 1.6116 H 0 0 0 0 0 0 2.5958 -2.0937 2.3661 H 0 0 0 0 0 0 3.8741 0.0591 2.6014 H 0 0 0 0 0 0 5.2880 -0.6968 1.8396 H 0 0 0 0 0 0 5.3705 -0.7200 4.0983 H 0 0 0 0 0 0 5.4560 -3.9303 -0.2892 H 0 0 0 0 0 0 7.8929 -3.6899 -0.4332 H 0 0 0 0 0 0 8.9088 -1.5346 -1.1224 H 0 0 0 0 0 0 7.4525 0.4012 -1.6696 H 0 0 0 0 0 0 4.9978 0.1904 -1.5218 H 0 0 0 0 0 0 3.2729 -3.7827 -2.0206 H 0 0 0 0 0 0 1.8206 -3.3144 -1.1205 H 0 0 0 0 0 0 3.1667 -4.0705 -0.2753 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 25 1 0 0 0 21 31 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > <Name> 5-12d > <Family> A > <PC_uM> 1.090000 > <TG_uM> 1.470000 > <RL_uM> 6.440000 > <set> 0 $$$$ 5-10a Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 62 64 0 0 0 0 0 0 0 0999 V2000 -5.4518 -1.0115 -3.7345 N 0 0 0 0 0 0 -5.9828 -1.4255 -2.5844 C 0 0 0 0 0 0 -5.4395 -1.2152 -1.3863 N 0 0 0 0 0 0 -4.2662 -0.5369 -1.3323 C 0 0 0 0 0 0 -3.6229 -0.0675 -2.4790 C 0 0 0 0 0 0 -4.2782 -0.3558 -3.6774 C 0 0 0 0 0 0 -2.3444 0.6617 -2.4362 C 0 0 0 0 0 0 -1.1292 -0.0314 -2.2932 C 0 0 0 0 0 0 0.1056 0.6374 -2.2687 C 0 0 0 0 0 0 0.1134 2.0335 -2.4286 C 0 0 0 0 0 0 -1.0860 2.7394 -2.5553 C 0 0 0 0 0 0 -2.3061 2.0578 -2.5564 C 0 0 0 0 0 0 -7.1556 -2.1136 -2.6343 N 0 0 0 0 0 0 -3.7893 0.0701 -4.8999 N 0 0 0 0 0 0 1.5873 2.9393 -2.4966 Cl 0 0 0 0 0 0 -4.5114 -0.8365 1.1999 C 0 0 0 0 0 0 -3.6679 -0.3135 0.0424 C 0 0 0 0 0 0 1.2728 -0.1441 -2.1361 N 0 0 0 0 0 0 1.8540 0.1182 -1.0660 N 0 0 0 0 0 0 2.9948 -0.6011 -0.8524 N 0 0 0 0 0 0 3.4092 -1.7496 -1.6613 C 0 0 0 0 0 0 5.4849 1.5838 0.8965 O 0 0 0 0 0 0 4.9373 2.3425 1.8863 C 0 0 0 0 0 0 4.5700 -1.4471 -2.5803 C 0 0 0 0 0 0 5.8509 -1.9444 -2.2985 C 0 0 0 0 0 0 6.9219 -1.6712 -3.1513 C 0 0 0 0 0 0 6.7261 -0.8961 -4.2921 C 0 0 0 0 0 0 5.4600 -0.3916 -4.5815 C 0 0 0 0 0 0 4.3872 -0.6646 -3.7296 C 0 0 0 0 0 0 3.8647 -0.1148 0.2145 C 0 0 0 0 0 0 4.5953 1.1764 -0.1605 C 0 0 0 0 0 0 3.7622 2.6860 1.9501 O 0 0 0 0 0 0 5.9798 2.6798 2.9189 C 0 0 0 0 0 0 6.1590 1.5354 3.8962 C 0 0 0 0 0 0 -1.1354 -1.1168 -2.2016 H 0 0 0 0 0 0 -1.0808 3.8215 -2.6671 H 0 0 0 0 0 0 -3.2287 2.6279 -2.6674 H 0 0 0 0 0 0 -7.5765 -2.4418 -1.7781 H 0 0 0 0 0 0 -7.5827 -2.3172 -3.5263 H 0 0 0 0 0 0 -2.7839 0.0986 -5.0362 H 0 0 0 0 0 0 -4.3321 -0.2026 -5.7128 H 0 0 0 0 0 0 -3.9934 -0.6666 2.1492 H 0 0 0 0 0 0 -4.6935 -1.9122 1.1045 H 0 0 0 0 0 0 -5.4811 -0.3298 1.2490 H 0 0 0 0 0 0 -3.5120 0.7612 0.1903 H 0 0 0 0 0 0 -2.6905 -0.8069 0.0865 H 0 0 0 0 0 0 2.5686 -2.1401 -2.2477 H 0 0 0 0 0 0 3.6723 -2.5547 -0.9620 H 0 0 0 0 0 0 6.0235 -2.5540 -1.4122 H 0 0 0 0 0 0 7.9112 -2.0657 -2.9243 H 0 0 0 0 0 0 7.5612 -0.6827 -4.9558 H 0 0 0 0 0 0 5.3061 0.2135 -5.4727 H 0 0 0 0 0 0 3.4039 -0.2622 -3.9709 H 0 0 0 0 0 0 4.5872 -0.8946 0.4869 H 0 0 0 0 0 0 3.2450 0.0429 1.1040 H 0 0 0 0 0 0 5.2152 1.0182 -1.0492 H 0 0 0 0 0 0 3.8954 1.9822 -0.4106 H 0 0 0 0 0 0 5.6673 3.5880 3.4446 H 0 0 0 0 0 0 6.9211 2.9168 2.4107 H 0 0 0 0 0 0 6.9544 1.7669 4.6105 H 0 0 0 0 0 0 6.4231 0.6079 3.3781 H 0 0 0 0 0 0 5.2365 1.3510 4.4577 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > <Name> 5-10a > <Family> A > <PC_uM> 1.300000 > <TG_uM> 0.700000 > <RL_uM> 3.300000 > <set> 0 $$$$ 5-10b Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 65 67 0 0 0 0 0 0 0 0999 V2000 -4.3595 -0.4333 -4.3916 N 0 0 0 0 0 0 -4.9140 -1.5457 -3.9103 C 0 0 0 0 0 0 -4.6895 -2.0313 -2.6897 N 0 0 0 0 0 0 -3.8484 -1.3439 -1.8797 C 0 0 0 0 0 0 -3.2095 -0.1727 -2.2929 C 0 0 0 0 0 0 -3.5048 0.2318 -3.5944 C 0 0 0 0 0 0 -2.2926 0.5734 -1.4196 C 0 0 0 0 0 0 -0.9392 0.2015 -1.3191 C 0 0 0 0 0 0 -0.0475 0.8507 -0.4406 C 0 0 0 0 0 0 -0.5513 1.9175 0.3242 C 0 0 0 0 0 0 -1.8876 2.3166 0.2185 C 0 0 0 0 0 0 -2.7520 1.6468 -0.6469 C 0 0 0 0 0 0 -5.7685 -2.2313 -4.7164 N 0 0 0 0 0 0 -2.9871 1.3968 -4.1336 N 0 0 0 0 0 0 0.4555 2.7761 1.4417 Cl 0 0 0 0 0 0 -4.5222 -3.0691 -0.1085 C 0 0 0 0 0 0 -3.6026 -1.9173 -0.4959 C 0 0 0 0 0 0 1.3161 0.4825 -0.3122 N 0 0 0 0 0 0 1.5431 -0.6797 -0.6921 N 0 0 0 0 0 0 2.8284 -1.0954 -0.4950 N 0 0 0 0 0 0 3.1605 -2.4358 -0.9782 C 0 0 0 0 0 0 5.5482 1.4209 0.1154 O 0 0 0 0 0 0 5.0756 2.5826 0.6492 C 0 0 0 0 0 0 4.1883 -2.4367 -2.0842 C 0 0 0 0 0 0 5.4742 -2.9492 -1.8590 C 0 0 0 0 0 0 6.4301 -2.9360 -2.8767 C 0 0 0 0 0 0 6.1110 -2.4138 -4.1291 C 0 0 0 0 0 0 4.8338 -1.9098 -4.3687 C 0 0 0 0 0 0 3.8758 -1.9223 -3.3519 C 0 0 0 0 0 0 3.8324 -0.3039 0.2183 C 0 0 0 0 0 0 4.6161 0.6580 -0.6759 C 0 0 0 0 0 0 3.9401 3.0148 0.4955 O 0 0 0 0 0 0 6.1522 3.2386 1.4931 C 0 0 0 0 0 0 6.0567 2.7191 2.9219 C 0 0 0 0 0 0 6.0209 4.7571 1.4451 C 0 0 0 0 0 0 -0.5800 -0.6232 -1.9341 H 0 0 0 0 0 0 -2.2674 3.1454 0.8125 H 0 0 0 0 0 0 -3.7918 1.9643 -0.7097 H 0 0 0 0 0 0 -6.2019 -3.0787 -4.3797 H 0 0 0 0 0 0 -5.9616 -1.8888 -5.6454 H 0 0 0 0 0 0 -2.0405 1.6660 -3.8860 H 0 0 0 0 0 0 -3.2621 1.5982 -5.0892 H 0 0 0 0 0 0 -4.2910 -3.4107 0.9053 H 0 0 0 0 0 0 -4.4019 -3.9219 -0.7846 H 0 0 0 0 0 0 -5.5717 -2.7579 -0.1307 H 0 0 0 0 0 0 -3.7317 -1.1246 0.2509 H 0 0 0 0 0 0 -2.5647 -2.2664 -0.4429 H 0 0 0 0 0 0 2.2479 -2.9247 -1.3424 H 0 0 0 0 0 0 3.5015 -3.0203 -0.1160 H 0 0 0 0 0 0 5.7414 -3.3618 -0.8871 H 0 0 0 0 0 0 7.4252 -3.3359 -2.6920 H 0 0 0 0 0 0 6.8579 -2.4038 -4.9221 H 0 0 0 0 0 0 4.5824 -1.5083 -5.3483 H 0 0 0 0 0 0 2.8817 -1.5248 -3.5516 H 0 0 0 0 0 0 4.5258 -0.9924 0.7170 H 0 0 0 0 0 0 3.3492 0.2404 1.0388 H 0 0 0 0 0 0 5.2167 0.1048 -1.4023 H 0 0 0 0 0 0 3.9551 1.3145 -1.2540 H 0 0 0 0 0 0 7.1290 2.9750 1.0696 H 0 0 0 0 0 0 6.8434 3.1508 3.5484 H 0 0 0 0 0 0 6.1612 1.6293 2.9474 H 0 0 0 0 0 0 5.0876 2.9654 3.3702 H 0 0 0 0 0 0 6.8409 5.2343 1.9922 H 0 0 0 0 0 0 5.0763 5.0935 1.8879 H 0 0 0 0 0 0 6.0474 5.1161 0.4107 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 M END > <Name> 5-10b > <Family> A > <PC_uM> 1.200000 > <TG_uM> 0.660000 > <RL_uM> 3.700000 > <set> 0 $$$$ 5-10c Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 66 69 0 0 0 0 0 0 0 0999 V2000 -4.3518 -1.2025 -4.7844 N 0 0 0 0 0 0 -5.0065 -2.2620 -4.3144 C 0 0 0 0 0 0 -4.8591 -2.7529 -3.0842 N 0 0 0 0 0 0 -3.9889 -2.1280 -2.2534 C 0 0 0 0 0 0 -3.2497 -1.0132 -2.6504 C 0 0 0 0 0 0 -3.4732 -0.5983 -3.9642 C 0 0 0 0 0 0 -2.3078 -0.3208 -1.7555 C 0 0 0 0 0 0 -1.0164 -0.8357 -1.5319 C 0 0 0 0 0 0 -0.0964 -0.1933 -0.6803 C 0 0 0 0 0 0 -0.5072 0.9953 -0.0511 C 0 0 0 0 0 0 -1.7842 1.5212 -0.2610 C 0 0 0 0 0 0 -2.6767 0.8670 -1.1097 C 0 0 0 0 0 0 -5.8903 -2.8862 -5.1399 N 0 0 0 0 0 0 -2.8506 0.5188 -4.4922 N 0 0 0 0 0 0 0.5583 1.8590 1.0089 Cl 0 0 0 0 0 0 -4.7850 -3.8604 -0.5424 C 0 0 0 0 0 0 -3.8577 -2.6905 -0.8510 C 0 0 0 0 0 0 1.2077 -0.6774 -0.4212 N 0 0 0 0 0 0 1.5288 -1.6828 -1.0785 N 0 0 0 0 0 0 2.8099 -2.0986 -0.8355 N 0 0 0 0 0 0 3.2540 -3.3108 -1.5206 C 0 0 0 0 0 0 5.0790 0.6304 0.3213 O 0 0 0 0 0 0 5.4075 1.8978 -0.0317 C 0 0 0 0 0 0 4.3089 -3.0531 -2.5691 C 0 0 0 0 0 0 5.6407 -3.4378 -2.3520 C 0 0 0 0 0 0 6.6148 -3.2009 -3.3240 C 0 0 0 0 0 0 6.2697 -2.5777 -4.5219 C 0 0 0 0 0 0 4.9512 -2.1858 -4.7473 C 0 0 0 0 0 0 3.9753 -2.4217 -3.7771 C 0 0 0 0 0 0 3.7429 -1.3523 0.0123 C 0 0 0 0 0 0 4.3077 -0.0956 -0.6532 C 0 0 0 0 0 0 5.1236 2.4376 -1.0912 O 0 0 0 0 0 0 6.1622 2.5686 1.0638 C 0 0 0 0 0 0 6.5942 1.8826 2.2080 C 0 0 0 0 0 0 7.3009 2.5578 3.2059 C 0 0 0 0 0 0 7.5804 3.9167 3.0686 C 0 0 0 0 0 0 7.1544 4.6063 1.9344 C 0 0 0 0 0 0 6.4480 3.9355 0.9337 C 0 0 0 0 0 0 -0.7299 -1.7570 -2.0375 H 0 0 0 0 0 0 -2.0911 2.4420 0.2309 H 0 0 0 0 0 0 -3.6656 1.2951 -1.2672 H 0 0 0 0 0 0 -6.3991 -3.6902 -4.8062 H 0 0 0 0 0 0 -6.0193 -2.5524 -6.0834 H 0 0 0 0 0 0 -1.9022 0.7300 -4.2006 H 0 0 0 0 0 0 -3.0704 0.7362 -5.4584 H 0 0 0 0 0 0 -4.6508 -4.1801 0.4956 H 0 0 0 0 0 0 -4.5703 -4.7185 -1.1887 H 0 0 0 0 0 0 -5.8365 -3.5841 -0.6770 H 0 0 0 0 0 0 -4.0674 -1.8921 -0.1291 H 0 0 0 0 0 0 -2.8252 -3.0253 -0.6977 H 0 0 0 0 0 0 2.3886 -3.7932 -1.9926 H 0 0 0 0 0 0 3.6180 -4.0087 -0.7583 H 0 0 0 0 0 0 5.9303 -3.9272 -1.4227 H 0 0 0 0 0 0 7.6444 -3.5052 -3.1452 H 0 0 0 0 0 0 7.0283 -2.3978 -5.2820 H 0 0 0 0 0 0 4.6819 -1.6964 -5.6817 H 0 0 0 0 0 0 2.9485 -2.1103 -3.9675 H 0 0 0 0 0 0 4.5610 -2.0174 0.3133 H 0 0 0 0 0 0 3.2359 -1.0916 0.9499 H 0 0 0 0 0 0 4.9619 -0.3637 -1.4891 H 0 0 0 0 0 0 3.4957 0.5367 -1.0295 H 0 0 0 0 0 0 6.3931 0.8213 2.3396 H 0 0 0 0 0 0 7.6349 2.0218 4.0929 H 0 0 0 0 0 0 8.1312 4.4410 3.8485 H 0 0 0 0 0 0 7.3718 5.6679 1.8285 H 0 0 0 0 0 0 6.1216 4.4888 0.0552 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > <Name> 5-10c > <Family> A > <PC_uM> 0.850000 > <TG_uM> 0.220000 > <RL_uM> 0.690000 > <set> 0 $$$$ 5-10d Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 63 65 0 0 0 0 0 0 0 0999 V2000 -6.2788 -0.8274 -3.2728 N 0 0 0 0 0 0 -6.8806 -1.2355 -2.1557 C 0 0 0 0 0 0 -6.3765 -1.0777 -0.9337 N 0 0 0 0 0 0 -5.1837 -0.4444 -0.8146 C 0 0 0 0 0 0 -4.4719 0.0239 -1.9217 C 0 0 0 0 0 0 -5.0817 -0.2237 -3.1526 C 0 0 0 0 0 0 -3.1909 0.7459 -1.8066 C 0 0 0 0 0 0 -1.9842 0.0592 -1.5926 C 0 0 0 0 0 0 -0.7544 0.7357 -1.4982 C 0 0 0 0 0 0 -0.7401 2.1321 -1.6535 C 0 0 0 0 0 0 -1.9326 2.8309 -1.8542 C 0 0 0 0 0 0 -3.1466 2.1429 -1.9244 C 0 0 0 0 0 0 -8.0918 -1.8466 -2.2681 N 0 0 0 0 0 0 -4.5281 0.2063 -4.3453 N 0 0 0 0 0 0 0.7356 3.0387 -1.6294 Cl 0 0 0 0 0 0 -5.5750 -0.7387 1.7046 C 0 0 0 0 0 0 -4.6559 -0.2432 0.5923 C 0 0 0 0 0 0 0.4092 -0.0357 -1.2969 N 0 0 0 0 0 0 0.8924 0.1987 -0.1740 N 0 0 0 0 0 0 1.9924 -0.5515 0.1298 N 0 0 0 0 0 0 2.3945 -1.7556 -0.6020 C 0 0 0 0 0 0 4.2387 1.4391 2.3265 O 0 0 0 0 0 0 5.1201 2.4743 2.2534 C 0 0 0 0 0 0 3.7557 -1.6422 -1.2454 C 0 0 0 0 0 0 4.8341 -2.3999 -0.7688 C 0 0 0 0 0 0 6.0907 -2.3214 -1.3795 C 0 0 0 0 0 0 6.2884 -1.4795 -2.4739 C 0 0 0 0 0 0 5.2243 -0.7044 -2.9382 C 0 0 0 0 0 0 3.9651 -0.7874 -2.3334 C 0 0 0 0 0 0 2.7304 -0.1453 1.3232 C 0 0 0 0 0 0 3.6704 1.0324 1.0706 C 0 0 0 0 0 0 5.4568 3.0482 1.2240 O 0 0 0 0 0 0 5.6298 2.8067 3.6227 C 0 0 0 0 0 0 7.4638 -1.3211 -3.1574 O 0 0 0 0 0 0 8.4975 -2.2614 -2.8658 C 0 0 0 0 0 0 -1.9901 -1.0262 -1.4951 H 0 0 0 0 0 0 -1.9256 3.9125 -1.9663 H 0 0 0 0 0 0 -4.0629 2.7094 -2.0876 H 0 0 0 0 0 0 -8.5668 -2.1711 -1.4386 H 0 0 0 0 0 0 -8.5057 -1.9739 -3.1792 H 0 0 0 0 0 0 -3.5180 0.2123 -4.4399 H 0 0 0 0 0 0 -5.0478 -0.0235 -5.1862 H 0 0 0 0 0 0 -5.1285 -0.5278 2.6820 H 0 0 0 0 0 0 -5.7355 -1.8188 1.6326 H 0 0 0 0 0 0 -6.5503 -0.2435 1.6639 H 0 0 0 0 0 0 -4.4785 0.8268 0.7531 H 0 0 0 0 0 0 -3.6980 -0.7656 0.6872 H 0 0 0 0 0 0 1.6609 -2.0212 -1.3710 H 0 0 0 0 0 0 2.3737 -2.5837 0.1185 H 0 0 0 0 0 0 4.7042 -3.0632 0.0859 H 0 0 0 0 0 0 6.8927 -2.9298 -0.9678 H 0 0 0 0 0 0 5.3652 -0.0342 -3.7853 H 0 0 0 0 0 0 3.1479 -0.1793 -2.7183 H 0 0 0 0 0 0 3.2884 -0.9994 1.7242 H 0 0 0 0 0 0 2.0005 0.1213 2.0985 H 0 0 0 0 0 0 4.4726 0.7416 0.3832 H 0 0 0 0 0 0 3.1163 1.8727 0.6365 H 0 0 0 0 0 0 6.2616 3.6983 3.5725 H 0 0 0 0 0 0 6.2247 1.9742 4.0059 H 0 0 0 0 0 0 4.7883 3.0139 4.2895 H 0 0 0 0 0 0 9.3313 -2.0631 -3.5457 H 0 0 0 0 0 0 8.1591 -3.2876 -3.0452 H 0 0 0 0 0 0 8.8667 -2.1398 -1.8420 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 32 2 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > <Name> 5-10d > <Family> A > <PC_uM> 2.100000 > <TG_uM> 0.440000 > <RL_uM> 2.100000 > <set> 0 $$$$ 1-3075 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 34 35 0 0 0 0 0 0 0 0999 V2000 -3.2241 -1.4650 0.9551 N 0 0 0 0 0 0 -3.4734 -2.1921 -0.1615 C 0 0 0 0 0 0 -2.8953 -2.0225 -1.2939 N 0 0 0 0 0 0 -1.8982 -0.9554 -1.4259 C 0 0 0 0 0 0 -1.4864 -0.3324 -0.1630 N 0 0 0 0 0 0 -2.2579 -0.6039 0.9322 C 0 0 0 0 0 0 -0.3108 0.4370 -0.1244 C 0 0 0 0 0 0 -2.0071 0.0913 2.0658 N 0 0 0 0 0 0 -4.4014 -3.1607 -0.0499 N 0 0 0 0 0 0 0.8667 -0.1011 0.4189 C 0 0 0 0 0 0 2.0477 0.6481 0.4710 C 0 0 0 0 0 0 2.0681 1.9606 -0.0125 C 0 0 0 0 0 0 0.8950 2.5128 -0.5393 C 0 0 0 0 0 0 -0.2827 1.7575 -0.5893 C 0 0 0 0 0 0 -2.5437 0.0860 -2.3565 C 0 0 0 0 0 0 -0.7111 -1.6210 -2.1473 C 0 0 0 0 0 0 3.2961 2.7985 0.0202 C 0 0 0 0 0 0 3.3807 3.9500 -0.3742 O 0 0 0 0 0 0 4.3502 2.1452 0.5441 O 0 0 0 0 0 0 -1.3053 0.8182 2.1265 H 0 0 0 0 0 0 -2.5611 -0.0707 2.8992 H 0 0 0 0 0 0 -4.6417 -3.7461 -0.8397 H 0 0 0 0 0 0 -4.8805 -3.3260 0.8262 H 0 0 0 0 0 0 0.8706 -1.1201 0.8037 H 0 0 0 0 0 0 2.9404 0.1924 0.8935 H 0 0 0 0 0 0 0.8832 3.5365 -0.9095 H 0 0 0 0 0 0 -1.1853 2.2249 -0.9777 H 0 0 0 0 0 0 -1.8196 0.8210 -2.7204 H 0 0 0 0 0 0 -3.3479 0.6273 -1.8445 H 0 0 0 0 0 0 -2.9840 -0.3918 -3.2401 H 0 0 0 0 0 0 0.0498 -0.8958 -2.4553 H 0 0 0 0 0 0 -1.0429 -2.1434 -3.0530 H 0 0 0 0 0 0 -0.2289 -2.3661 -1.5035 H 0 0 0 0 0 0 5.1076 2.7786 0.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 M END > <Name> 1-3075 > <Family> B > <PC_uM> >52 > <TG_uM> >52 > <RL_uM> >52 > <set> 2 $$$$ 1-3077 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 31 32 0 0 0 0 0 0 0 0999 V2000 -2.3962 -1.4330 0.9255 N 0 0 0 0 0 0 -2.5738 -2.1838 -0.1895 C 0 0 0 0 0 0 -1.9926 -1.9773 -1.3146 N 0 0 0 0 0 0 -1.0798 -0.8355 -1.4358 C 0 0 0 0 0 0 -0.6899 -0.2226 -0.1599 N 0 0 0 0 0 0 -1.4734 -0.5253 0.9195 C 0 0 0 0 0 0 0.4928 0.5338 -0.0825 C 0 0 0 0 0 0 -1.2847 0.1938 2.0501 N 0 0 0 0 0 0 -3.4283 -3.2185 -0.0848 N 0 0 0 0 0 0 1.6249 0.0046 0.5598 C 0 0 0 0 0 0 2.8147 0.7362 0.6469 C 0 0 0 0 0 0 2.8844 2.0197 0.0986 C 0 0 0 0 0 0 1.7617 2.5637 -0.5271 C 0 0 0 0 0 0 0.5758 1.8267 -0.6127 C 0 0 0 0 0 0 -1.8200 0.1854 -2.3172 C 0 0 0 0 0 0 0.1341 -1.3919 -2.2044 C 0 0 0 0 0 0 4.3187 2.9816 0.1684 Cl 0 0 0 0 0 0 4.1606 -0.0036 1.4422 Cl 0 0 0 0 0 0 -0.6596 0.9881 2.1025 H 0 0 0 0 0 0 -1.8544 0.0161 2.8697 H 0 0 0 0 0 0 -3.6126 -3.8246 -0.8740 H 0 0 0 0 0 0 -3.9065 -3.4141 0.7854 H 0 0 0 0 0 0 1.5750 -0.9947 0.9886 H 0 0 0 0 0 0 1.7947 3.5667 -0.9475 H 0 0 0 0 0 0 -0.2905 2.2918 -1.0777 H 0 0 0 0 0 0 -1.1590 0.9794 -2.6756 H 0 0 0 0 0 0 -2.6458 0.6544 -1.7698 H 0 0 0 0 0 0 -2.2494 -0.2961 -3.2043 H 0 0 0 0 0 0 0.8352 -0.6059 -2.5047 H 0 0 0 0 0 0 -0.1820 -1.9070 -3.1199 H 0 0 0 0 0 0 0.6821 -2.1220 -1.5970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 M END > <Name> 1-3077 > <Family> B > <PC_uM> 0.154000 > <TG_uM> 0.002200 > <RL_uM> 0.029000 > <set> 2 $$$$ 1-5205 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 37 38 0 0 0 0 0 0 0 0999 V2000 -2.1661 -1.4374 0.9164 N 0 0 0 0 0 0 -2.5200 -2.0054 -0.2608 C 0 0 0 0 0 0 -1.9291 -1.8081 -1.3807 N 0 0 0 0 0 0 -0.7811 -0.8973 -1.4332 C 0 0 0 0 0 0 -0.3679 -0.3302 -0.1381 N 0 0 0 0 0 0 -1.1375 -0.6522 0.9472 C 0 0 0 0 0 0 0.7686 0.5087 -0.0683 C 0 0 0 0 0 0 -0.8031 -0.1134 2.1434 N 0 0 0 0 0 0 -3.5763 -2.8393 -0.2279 N 0 0 0 0 0 0 2.0515 -0.0300 0.2137 C 0 0 0 0 0 0 3.1822 0.8072 0.2184 C 0 0 0 0 0 0 3.0583 2.1739 0.0051 C 0 0 0 0 0 0 1.7984 2.7265 -0.1856 C 0 0 0 0 0 0 0.6473 1.9172 -0.1948 C 0 0 0 0 0 0 -1.2054 0.1994 -2.4246 C 0 0 0 0 0 0 0.3365 -1.7301 -2.0843 C 0 0 0 0 0 0 -0.6754 2.6266 -0.3370 C 0 0 0 0 0 0 2.2883 -1.4874 0.5196 C 0 0 0 0 0 0 -0.0143 0.5076 2.2712 H 0 0 0 0 0 0 -1.3474 -0.3278 2.9709 H 0 0 0 0 0 0 -3.9009 -3.3031 -1.0667 H 0 0 0 0 0 0 -4.0695 -3.0220 0.6367 H 0 0 0 0 0 0 4.1719 0.3900 0.4040 H 0 0 0 0 0 0 3.9401 2.8116 0.0149 H 0 0 0 0 0 0 1.7103 3.8054 -0.3140 H 0 0 0 0 0 0 -0.3801 0.8733 -2.6743 H 0 0 0 0 0 0 -2.0354 0.7926 -2.0260 H 0 0 0 0 0 0 -1.5573 -0.2361 -3.3683 H 0 0 0 0 0 0 1.2302 -1.1354 -2.2978 H 0 0 0 0 0 0 0.0035 -2.1582 -3.0383 H 0 0 0 0 0 0 0.6203 -2.5751 -1.4482 H 0 0 0 0 0 0 -0.8332 2.9266 -1.3772 H 0 0 0 0 0 0 -0.6892 3.5260 0.2892 H 0 0 0 0 0 0 -1.5186 2.0133 -0.0102 H 0 0 0 0 0 0 2.7332 -1.9860 -0.3467 H 0 0 0 0 0 0 1.3728 -2.0136 0.8010 H 0 0 0 0 0 0 2.9743 -1.5864 1.3685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 17 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > <Name> 1-5205 > <Family> B > <PC_uM> >20 > <TG_uM> N/A > <RL_uM> >20 > <set> 1 $$$$ 1-96642 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 37 39 0 0 0 0 0 0 0 0999 V2000 -2.1540 -2.3338 1.1371 N 0 0 0 0 0 0 -2.6357 -2.6772 -0.0842 C 0 0 0 0 0 0 -1.9914 -2.5615 -1.1889 N 0 0 0 0 0 0 -0.6179 -2.0476 -1.1415 C 0 0 0 0 0 0 -0.2705 -1.3677 0.1110 N 0 0 0 0 0 0 -1.0374 -1.6802 1.1984 C 0 0 0 0 0 0 0.8294 -0.4815 0.1466 C 0 0 0 0 0 0 -0.5913 -1.2976 2.4168 N 0 0 0 0 0 0 -3.8863 -3.1741 -0.1165 N 0 0 0 0 0 0 2.1317 -1.0017 0.2391 C 0 0 0 0 0 0 3.2404 -0.1612 0.2750 C 0 0 0 0 0 0 3.0664 1.2186 0.2301 C 0 0 0 0 0 0 1.7835 1.7791 0.1606 C 0 0 0 0 0 0 0.6440 0.9343 0.1249 C 0 0 0 0 0 0 -0.5065 -1.1191 -2.3644 C 0 0 0 0 0 0 0.2868 -3.2748 -1.3576 C 0 0 0 0 0 0 1.6262 3.1748 0.1287 C 0 0 0 0 0 0 0.3596 3.7535 0.0653 C 0 0 0 0 0 0 -0.7674 2.9435 0.0343 C 0 0 0 0 0 0 -0.6266 1.5541 0.0645 C 0 0 0 0 0 0 0.2781 -0.7989 2.5578 H 0 0 0 0 0 0 -1.1268 -1.5139 3.2499 H 0 0 0 0 0 0 -4.3146 -3.4521 -0.9903 H 0 0 0 0 0 0 -4.4272 -3.2811 0.7321 H 0 0 0 0 0 0 2.2918 -2.0759 0.3059 H 0 0 0 0 0 0 4.2415 -0.5824 0.3450 H 0 0 0 0 0 0 3.9487 1.8579 0.2597 H 0 0 0 0 0 0 0.5141 -0.7544 -2.5214 H 0 0 0 0 0 0 -1.1676 -0.2512 -2.2639 H 0 0 0 0 0 0 -0.8058 -1.6412 -3.2817 H 0 0 0 0 0 0 1.3224 -2.9917 -1.5682 H 0 0 0 0 0 0 -0.0593 -3.8764 -2.2069 H 0 0 0 0 0 0 0.2872 -3.9270 -0.4764 H 0 0 0 0 0 0 2.4976 3.8291 0.1546 H 0 0 0 0 0 0 0.2556 4.8367 0.0419 H 0 0 0 0 0 0 -1.7596 3.3887 -0.0132 H 0 0 0 0 0 0 -1.5326 0.9499 0.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 20 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > <Name> 1-96642 > <Family> B > <PC_uM> 0.720000 > <TG_uM> N/A > <RL_uM> 0.160000 > <set> 1 $$$$ 1-104124 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 55 0 0 0 0 0 0 0 0999 V2000 -4.4202 -2.3345 0.3146 N 0 0 0 0 0 0 -4.9534 -3.0183 -0.7271 C 0 0 0 0 0 0 -4.5815 -2.9064 -1.9492 N 0 0 0 0 0 0 -3.5110 -1.9612 -2.2811 C 0 0 0 0 0 0 -2.8457 -1.3435 -1.1300 N 0 0 0 0 0 0 -3.4088 -1.5565 0.0964 C 0 0 0 0 0 0 -1.7055 -0.5490 -1.3454 C 0 0 0 0 0 0 -2.8773 -0.9063 1.1576 N 0 0 0 0 0 0 -5.9481 -3.8762 -0.4321 N 0 0 0 0 0 0 -0.4207 -1.1042 -1.2312 C 0 0 0 0 0 0 0.7294 -0.3277 -1.4389 C 0 0 0 0 0 0 0.5862 1.0313 -1.7413 C 0 0 0 0 0 0 -0.6820 1.6015 -1.8355 C 0 0 0 0 0 0 -1.8188 0.8169 -1.6345 C 0 0 0 0 0 0 -4.1817 -0.8920 -3.1617 C 0 0 0 0 0 0 -2.5205 -2.7764 -3.1322 C 0 0 0 0 0 0 2.1022 -0.9423 -1.3150 C 0 0 0 0 0 0 4.7781 -1.0829 1.5307 C 0 0 0 0 0 0 5.1734 0.3533 1.7993 C 0 0 0 0 0 0 4.4679 1.2029 2.6694 C 0 0 0 0 0 0 4.8789 2.5253 2.8653 C 0 0 0 0 0 0 5.9972 3.0105 2.1938 C 0 0 0 0 0 0 6.7106 2.1884 1.3279 C 0 0 0 0 0 0 6.3006 0.8683 1.1325 C 0 0 0 0 0 0 3.0660 0.6763 3.5339 Cl 0 0 0 0 0 0 6.5007 4.6391 2.4350 Cl 0 0 0 0 0 0 2.7314 -0.6601 0.0519 C 0 0 0 0 0 0 4.1200 -1.2961 0.1619 C 0 0 0 0 0 0 -2.0865 -0.2785 1.0841 H 0 0 0 0 0 0 -3.2657 -1.0358 2.0849 H 0 0 0 0 0 0 -6.3986 -4.4216 -1.1557 H 0 0 0 0 0 0 -6.2712 -3.9922 0.5199 H 0 0 0 0 0 0 -0.3184 -2.1588 -0.9775 H 0 0 0 0 0 0 1.4647 1.6562 -1.8982 H 0 0 0 0 0 0 -0.7867 2.6612 -2.0614 H 0 0 0 0 0 0 -2.7999 1.2845 -1.6957 H 0 0 0 0 0 0 -3.4509 -0.2351 -3.6441 H 0 0 0 0 0 0 -4.8620 -0.2666 -2.5715 H 0 0 0 0 0 0 -4.7752 -1.3531 -3.9606 H 0 0 0 0 0 0 -1.7526 -2.1469 -3.5940 H 0 0 0 0 0 0 -3.0371 -3.3010 -3.9453 H 0 0 0 0 0 0 -2.0164 -3.5382 -2.5257 H 0 0 0 0 0 0 2.7424 -0.5505 -2.1157 H 0 0 0 0 0 0 2.0375 -2.0248 -1.4831 H 0 0 0 0 0 0 4.1343 -1.4822 2.3210 H 0 0 0 0 0 0 5.6895 -1.6944 1.5785 H 0 0 0 0 0 0 4.3266 3.1752 3.5392 H 0 0 0 0 0 0 7.5848 2.5631 0.8002 H 0 0 0 0 0 0 6.8701 0.2371 0.4501 H 0 0 0 0 0 0 2.0834 -1.0520 0.8458 H 0 0 0 0 0 0 2.8028 0.4233 0.2033 H 0 0 0 0 0 0 4.0278 -2.3764 -0.0073 H 0 0 0 0 0 0 4.7661 -0.9079 -0.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 27 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > <Name> 1-104124 > <Family> B > <PC_uM> 0.360000 > <TG_uM> 0.016000 > <RL_uM> 0.018000 > <set> 1 $$$$ 1-104129 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 55 0 0 0 0 0 0 0 0999 V2000 -5.7442 -1.8368 0.9628 N 0 0 0 0 0 0 -6.7253 -1.6319 0.0506 C 0 0 0 0 0 0 -6.5695 -1.0454 -1.0789 N 0 0 0 0 0 0 -5.2361 -0.5614 -1.4501 C 0 0 0 0 0 0 -4.2192 -0.6650 -0.3988 N 0 0 0 0 0 0 -4.5664 -1.3525 0.7299 C 0 0 0 0 0 0 -2.9762 -0.0338 -0.5834 C 0 0 0 0 0 0 -3.6098 -1.5537 1.6659 N 0 0 0 0 0 0 -7.9495 -2.0870 0.3773 N 0 0 0 0 0 0 -1.9470 -0.6493 -1.3057 C 0 0 0 0 0 0 -0.7091 -0.0200 -1.4709 C 0 0 0 0 0 0 -0.4675 1.2365 -0.9032 C 0 0 0 0 0 0 -1.4870 1.8510 -0.1677 C 0 0 0 0 0 0 -2.7236 1.2187 -0.0056 C 0 0 0 0 0 0 -5.4578 0.9015 -1.8766 C 0 0 0 0 0 0 -4.8380 -1.3981 -2.6785 C 0 0 0 0 0 0 0.8717 1.9130 -1.0743 C 0 0 0 0 0 0 2.0203 1.2228 -0.3278 C 0 0 0 0 0 0 1.8839 1.3184 1.1965 C 0 0 0 0 0 0 3.0178 0.6115 1.9507 C 0 0 0 0 0 0 4.3637 1.2895 1.8138 C 0 0 0 0 0 0 5.4011 0.7993 1.0011 C 0 0 0 0 0 0 6.6218 1.4766 0.9152 C 0 0 0 0 0 0 6.8166 2.6492 1.6391 C 0 0 0 0 0 0 5.8040 3.1536 2.4482 C 0 0 0 0 0 0 4.5855 2.4779 2.5344 C 0 0 0 0 0 0 5.2341 -0.6465 0.0676 Cl 0 0 0 0 0 0 8.3200 3.4814 1.5320 Cl 0 0 0 0 0 0 -2.6558 -1.2318 1.5605 H 0 0 0 0 0 0 -3.8235 -2.0620 2.5164 H 0 0 0 0 0 0 -8.7336 -1.9733 -0.2523 H 0 0 0 0 0 0 -8.1127 -2.5579 1.2581 H 0 0 0 0 0 0 -2.0939 -1.6374 -1.7376 H 0 0 0 0 0 0 0.0686 -0.5244 -2.0431 H 0 0 0 0 0 0 -1.3268 2.8251 0.2923 H 0 0 0 0 0 0 -3.4977 1.7134 0.5791 H 0 0 0 0 0 0 -4.5670 1.3400 -2.3389 H 0 0 0 0 0 0 -5.7347 1.5228 -1.0167 H 0 0 0 0 0 0 -6.2717 0.9806 -2.6077 H 0 0 0 0 0 0 -3.9594 -0.9921 -3.1893 H 0 0 0 0 0 0 -5.6495 -1.4300 -3.4158 H 0 0 0 0 0 0 -4.6172 -2.4336 -2.3938 H 0 0 0 0 0 0 0.8082 2.9626 -0.7601 H 0 0 0 0 0 0 1.1044 1.9364 -2.1467 H 0 0 0 0 0 0 2.9548 1.7040 -0.6392 H 0 0 0 0 0 0 2.0891 0.1700 -0.6266 H 0 0 0 0 0 0 0.9408 0.8526 1.5060 H 0 0 0 0 0 0 1.8273 2.3724 1.4946 H 0 0 0 0 0 0 3.0620 -0.4418 1.6552 H 0 0 0 0 0 0 2.7633 0.5895 3.0192 H 0 0 0 0 0 0 7.4181 1.0898 0.2843 H 0 0 0 0 0 0 5.9512 4.0698 3.0156 H 0 0 0 0 0 0 3.8026 2.8857 3.1738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 M END > <Name> 1-104129 > <Family> B > <PC_uM> 2.230000 > <TG_uM> 0.034000 > <RL_uM> 0.043000 > <set> 0 $$$$ 1-109832 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 54 56 0 0 0 0 0 0 0 0999 V2000 -6.3149 -1.3619 3.9878 N 0 0 0 0 0 0 -7.1284 -1.7912 2.9926 C 0 0 0 0 0 0 -6.9010 -1.6409 1.7399 N 0 0 0 0 0 0 -5.6699 -0.9681 1.3146 C 0 0 0 0 0 0 -4.8342 -0.4447 2.4006 N 0 0 0 0 0 0 -5.2367 -0.7169 3.6778 C 0 0 0 0 0 0 -3.6996 0.3232 2.0809 C 0 0 0 0 0 0 -4.4481 -0.2914 4.6921 N 0 0 0 0 0 0 -8.2563 -2.4196 3.3733 N 0 0 0 0 0 0 -2.4660 -0.2845 1.8061 C 0 0 0 0 0 0 -1.3323 0.4747 1.4935 C 0 0 0 0 0 0 -1.4225 1.8650 1.4791 C 0 0 0 0 0 0 -2.6373 2.4877 1.7731 C 0 0 0 0 0 0 -3.7649 1.7225 2.0753 C 0 0 0 0 0 0 -6.1423 0.1612 0.3809 C 0 0 0 0 0 0 -4.9061 -2.0229 0.4948 C 0 0 0 0 0 0 -0.2079 -0.2591 1.2341 O 0 0 0 0 0 0 4.1452 -1.0118 -0.5422 O 0 0 0 0 0 0 5.3011 -0.6630 -1.1811 C 0 0 0 0 0 0 6.0494 -1.7360 -1.6677 C 0 0 0 0 0 0 7.2540 -1.5159 -2.3444 C 0 0 0 0 0 0 7.7225 -0.2200 -2.5593 C 0 0 0 0 0 0 6.9881 0.8469 -2.0386 C 0 0 0 0 0 0 5.7796 0.6326 -1.3617 C 0 0 0 0 0 0 8.9428 -0.0037 -3.1695 N 0 0 0 0 0 0 0.9369 0.4501 0.7450 C 0 0 0 0 0 0 3.2534 0.0508 -0.1834 C 0 0 0 0 0 0 1.9924 -0.5861 0.3837 C 0 0 0 0 0 0 -3.5816 0.2118 4.5489 H 0 0 0 0 0 0 -4.7094 -0.4735 5.6544 H 0 0 0 0 0 0 -8.9146 -2.7703 2.6894 H 0 0 0 0 0 0 -8.4703 -2.5578 4.3531 H 0 0 0 0 0 0 -2.3809 -1.3692 1.8399 H 0 0 0 0 0 0 -0.5671 2.4962 1.2548 H 0 0 0 0 0 0 -2.7052 3.5743 1.7702 H 0 0 0 0 0 0 -4.7012 2.2257 2.3104 H 0 0 0 0 0 0 -5.3105 0.6381 -0.1484 H 0 0 0 0 0 0 -6.6758 0.9368 0.9429 H 0 0 0 0 0 0 -6.8328 -0.2189 -0.3817 H 0 0 0 0 0 0 -4.0651 -1.5903 -0.0563 H 0 0 0 0 0 0 -5.5604 -2.5004 -0.2445 H 0 0 0 0 0 0 -4.5160 -2.8157 1.1434 H 0 0 0 0 0 0 5.6992 -2.7567 -1.5224 H 0 0 0 0 0 0 7.8200 -2.3730 -2.7052 H 0 0 0 0 0 0 7.3498 1.8674 -2.1571 H 0 0 0 0 0 0 5.2487 1.5015 -0.9829 H 0 0 0 0 0 0 9.2224 0.9358 -3.4415 H 0 0 0 0 0 0 9.4124 -0.7597 -3.6629 H 0 0 0 0 0 0 1.3232 1.1169 1.5247 H 0 0 0 0 0 0 0.6714 1.0277 -0.1486 H 0 0 0 0 0 0 2.9987 0.6447 -1.0696 H 0 0 0 0 0 0 3.7187 0.6883 0.5777 H 0 0 0 0 0 0 1.5791 -1.3040 -0.3366 H 0 0 0 0 0 0 2.2423 -1.1909 1.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 28 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > <Name> 1-109832 > <Family> B > <PC_uM> 0.170000 > <TG_uM> 0.030000 > <RL_uM> 0.160000 > <set> 1 $$$$ 1-109834 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -5.0131 -1.3998 1.0093 N 0 0 0 0 0 0 -5.3538 -2.0272 -0.1429 C 0 0 0 0 0 0 -4.7898 -1.8377 -1.2791 N 0 0 0 0 0 0 -3.7007 -0.8613 -1.3750 C 0 0 0 0 0 0 -3.2316 -0.3240 -0.0937 N 0 0 0 0 0 0 -3.9892 -0.6075 1.0075 C 0 0 0 0 0 0 -2.0705 0.4686 -0.0677 C 0 0 0 0 0 0 -3.6511 -0.0163 2.1768 N 0 0 0 0 0 0 -6.3635 -2.9140 -0.0646 N 0 0 0 0 0 0 -0.8245 -0.1050 0.2315 C 0 0 0 0 0 0 0.3439 0.6651 0.2695 C 0 0 0 0 0 0 0.2658 2.0347 0.0233 C 0 0 0 0 0 0 -0.9692 2.6245 -0.2547 C 0 0 0 0 0 0 -2.1282 1.8479 -0.2956 C 0 0 0 0 0 0 -4.2493 0.2654 -2.2683 C 0 0 0 0 0 0 -2.5768 -1.6035 -2.1207 C 0 0 0 0 0 0 1.4818 -0.0365 0.5599 O 0 0 0 0 0 0 2.7138 0.6897 0.5401 C 0 0 0 0 0 0 3.8290 -0.2866 0.8290 C 0 0 0 0 0 0 4.3424 -1.0997 -0.1966 C 0 0 0 0 0 0 5.3757 -2.0090 0.0468 C 0 0 0 0 0 0 5.8575 -2.1410 1.3504 C 0 0 0 0 0 0 5.3523 -1.3479 2.3836 C 0 0 0 0 0 0 4.3422 -0.4229 2.1244 C 0 0 0 0 0 0 5.8296 -2.8429 -0.9582 N 0 0 0 0 0 0 -2.8796 0.6323 2.2694 H 0 0 0 0 0 0 -4.1903 -0.1970 3.0161 H 0 0 0 0 0 0 -6.6748 -3.4237 -0.8816 H 0 0 0 0 0 0 -6.8335 -3.0925 0.8138 H 0 0 0 0 0 0 -0.7630 -1.1730 0.4353 H 0 0 0 0 0 0 1.1408 2.6786 0.0465 H 0 0 0 0 0 0 -1.0294 3.6965 -0.4360 H 0 0 0 0 0 0 -3.0818 2.3326 -0.4971 H 0 0 0 0 0 0 -3.4655 0.9604 -2.5854 H 0 0 0 0 0 0 -5.0210 0.8418 -1.7445 H 0 0 0 0 0 0 -4.7077 -0.1390 -3.1790 H 0 0 0 0 0 0 -1.7593 -0.9358 -2.4124 H 0 0 0 0 0 0 -2.9534 -2.0704 -3.0392 H 0 0 0 0 0 0 -2.1571 -2.4042 -1.5003 H 0 0 0 0 0 0 2.7065 1.4773 1.3037 H 0 0 0 0 0 0 2.8822 1.1457 -0.4438 H 0 0 0 0 0 0 3.9267 -1.0162 -1.2004 H 0 0 0 0 0 0 6.6368 -2.8671 1.5758 H 0 0 0 0 0 0 5.7436 -1.4585 3.3933 H 0 0 0 0 0 0 3.9525 0.1841 2.9407 H 0 0 0 0 0 0 6.6634 -3.4090 -0.8185 H 0 0 0 0 0 0 5.5813 -2.6630 -1.9282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > <Name> 1-109834 > <Family> B > <PC_uM> 1.400000 > <TG_uM> 0.270000 > <RL_uM> 0.250000 > <set> 2 $$$$ 1-112529 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 51 53 0 0 0 0 0 0 0 0999 V2000 -4.9806 -3.2140 -0.2367 N 0 0 0 0 0 0 -5.0976 -3.6910 -1.4998 C 0 0 0 0 0 0 -4.4780 -3.2276 -2.5228 N 0 0 0 0 0 0 -3.5773 -2.0846 -2.3459 C 0 0 0 0 0 0 -3.3180 -1.7075 -0.9534 N 0 0 0 0 0 0 -4.1128 -2.2824 -0.0020 C 0 0 0 0 0 0 -2.3093 -0.7695 -0.6712 C 0 0 0 0 0 0 -3.9915 -1.8443 1.2726 N 0 0 0 0 0 0 -5.9324 -4.7332 -1.6721 N 0 0 0 0 0 0 -1.0248 -1.1988 -0.2993 C 0 0 0 0 0 0 -0.0193 -0.2825 0.0296 C 0 0 0 0 0 0 -0.2920 1.0835 -0.0292 C 0 0 0 0 0 0 -1.5659 1.5260 -0.3887 C 0 0 0 0 0 0 -2.5695 0.6061 -0.6978 C 0 0 0 0 0 0 -4.2439 -0.9253 -3.1063 C 0 0 0 0 0 0 -2.2819 -2.4956 -3.0693 C 0 0 0 0 0 0 1.1810 -0.8394 0.3791 O 0 0 0 0 0 0 4.0567 -0.0996 2.5458 O 0 0 0 0 0 0 5.0263 0.7159 2.0396 C 0 0 0 0 0 0 5.6788 1.5007 2.9929 C 0 0 0 0 0 0 6.6982 2.3833 2.6172 C 0 0 0 0 0 0 7.0704 2.5097 1.2802 C 0 0 0 0 0 0 6.4390 1.6975 0.3360 C 0 0 0 0 0 0 5.4158 0.8131 0.7066 C 0 0 0 0 0 0 8.1200 3.3293 0.9140 N 0 0 0 0 0 0 2.0955 0.0138 1.0780 C 0 0 0 0 0 0 3.2303 -0.8404 1.6424 C 0 0 0 0 0 0 -3.3582 -1.1048 1.5488 H 0 0 0 0 0 0 -4.5686 -2.2397 2.0066 H 0 0 0 0 0 0 -6.0609 -5.1509 -2.5845 H 0 0 0 0 0 0 -6.4389 -5.1321 -0.8922 H 0 0 0 0 0 0 -0.8095 -2.2653 -0.2519 H 0 0 0 0 0 0 0.4626 1.8316 0.1978 H 0 0 0 0 0 0 -1.7805 2.5934 -0.4203 H 0 0 0 0 0 0 -3.5632 0.9734 -0.9480 H 0 0 0 0 0 0 -3.5726 -0.0694 -3.2290 H 0 0 0 0 0 0 -5.1424 -0.5783 -2.5824 H 0 0 0 0 0 0 -4.5544 -1.2361 -4.1116 H 0 0 0 0 0 0 -1.5712 -1.6666 -3.1566 H 0 0 0 0 0 0 -2.4920 -2.8480 -4.0869 H 0 0 0 0 0 0 -1.7844 -3.3174 -2.5400 H 0 0 0 0 0 0 5.3997 1.4286 4.0426 H 0 0 0 0 0 0 7.1957 2.9718 3.3864 H 0 0 0 0 0 0 6.7372 1.7447 -0.7106 H 0 0 0 0 0 0 4.9601 0.2156 -0.0772 H 0 0 0 0 0 0 8.3087 3.5150 -0.0682 H 0 0 0 0 0 0 8.4883 4.0175 1.5666 H 0 0 0 0 0 0 1.5935 0.5284 1.9074 H 0 0 0 0 0 0 2.5000 0.7670 0.3923 H 0 0 0 0 0 0 2.7891 -1.6561 2.2287 H 0 0 0 0 0 0 3.8072 -1.3455 0.8588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > <Name> 1-112529 > <Family> B > <PC_uM> 0.470000 > <TG_uM> 0.011000 > <RL_uM> 0.041000 > <set> 1 $$$$ 1-113220 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 54 56 0 0 0 0 0 0 0 0999 V2000 -7.7016 -1.7202 0.5927 N 0 0 0 0 0 0 -7.6770 -2.5944 -0.4436 C 0 0 0 0 0 0 -6.8650 -2.5343 -1.4356 N 0 0 0 0 0 0 -5.9017 -1.4277 -1.4854 C 0 0 0 0 0 0 -5.7295 -0.7117 -0.2151 N 0 0 0 0 0 0 -6.7421 -0.8565 0.6938 C 0 0 0 0 0 0 -4.5270 -0.0332 0.0527 C 0 0 0 0 0 0 -6.7584 -0.0126 1.7516 N 0 0 0 0 0 0 -8.5811 -3.5913 -0.4084 N 0 0 0 0 0 0 -3.6515 -0.5164 1.0389 C 0 0 0 0 0 0 -2.4510 0.1397 1.3287 C 0 0 0 0 0 0 -2.1016 1.3082 0.6451 C 0 0 0 0 0 0 -2.9688 1.8004 -0.3360 C 0 0 0 0 0 0 -4.1690 1.1394 -0.6225 C 0 0 0 0 0 0 -6.4344 -0.4753 -2.5707 C 0 0 0 0 0 0 -4.5933 -2.0805 -1.9709 C 0 0 0 0 0 0 -0.8048 2.0177 0.9498 C 0 0 0 0 0 0 0.3540 1.4661 0.1246 C 0 0 0 0 0 0 1.6624 2.1806 0.4269 C 0 0 0 0 0 0 1.7371 3.1032 1.2356 O 0 0 0 0 0 0 2.7089 1.6587 -0.3140 N 0 0 0 0 0 0 4.0629 2.0507 -0.3160 C 0 0 0 0 0 0 4.9269 1.3427 -1.1660 C 0 0 0 0 0 0 6.2881 1.6586 -1.2354 C 0 0 0 0 0 0 6.7877 2.6941 -0.4483 C 0 0 0 0 0 0 5.9454 3.4102 0.4034 C 0 0 0 0 0 0 4.5840 3.0859 0.4666 C 0 0 0 0 0 0 8.5038 3.1035 -0.5186 S 0 0 0 0 0 0 9.0948 2.8441 0.7893 O 0 0 0 0 0 0 8.6412 4.4060 -1.1603 O 0 0 0 0 0 0 9.2131 2.0618 -1.5161 F 0 0 0 0 0 0 -6.0815 0.7309 1.8725 H 0 0 0 0 0 0 -7.4965 -0.0697 2.4440 H 0 0 0 0 0 0 -8.6259 -4.2816 -1.1471 H 0 0 0 0 0 0 -9.2415 -3.6703 0.3546 H 0 0 0 0 0 0 -3.9011 -1.4231 1.5886 H 0 0 0 0 0 0 -1.7944 -0.2698 2.0952 H 0 0 0 0 0 0 -2.7239 2.7113 -0.8812 H 0 0 0 0 0 0 -4.8325 1.5788 -1.3625 H 0 0 0 0 0 0 -5.6904 0.2648 -2.8763 H 0 0 0 0 0 0 -7.3232 0.0639 -2.2225 H 0 0 0 0 0 0 -6.7225 -1.0275 -3.4737 H 0 0 0 0 0 0 -3.8198 -1.3429 -2.2090 H 0 0 0 0 0 0 -4.7621 -2.6721 -2.8792 H 0 0 0 0 0 0 -4.1903 -2.7623 -1.2127 H 0 0 0 0 0 0 -0.5860 1.9277 2.0219 H 0 0 0 0 0 0 -0.9254 3.0931 0.7647 H 0 0 0 0 0 0 0.1435 1.5750 -0.9467 H 0 0 0 0 0 0 0.4909 0.3967 0.3283 H 0 0 0 0 0 0 2.4691 0.8900 -0.9376 H 0 0 0 0 0 0 4.5504 0.5314 -1.7879 H 0 0 0 0 0 0 6.9364 1.0939 -1.9016 H 0 0 0 0 0 0 6.3360 4.2183 1.0189 H 0 0 0 0 0 0 3.9602 3.6656 1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 M END > <Name> 1-113220 > <Family> B > <PC_uM> 0.590000 > <TG_uM> 0.030000 > <RL_uM> 0.003100 > <set> 2 $$$$ 1-115928 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 32 33 0 0 0 0 0 0 0 0999 V2000 -2.7448 -1.4599 1.1163 N 0 0 0 0 0 0 -2.9948 -2.1629 -0.0155 C 0 0 0 0 0 0 -2.4503 -1.9392 -1.1552 N 0 0 0 0 0 0 -1.4978 -0.8305 -1.2770 C 0 0 0 0 0 0 -1.0570 -0.2530 -0.0015 N 0 0 0 0 0 0 -1.8005 -0.5747 1.1001 C 0 0 0 0 0 0 0.1286 0.5023 0.0457 C 0 0 0 0 0 0 -1.5440 0.0965 2.2469 N 0 0 0 0 0 0 -3.8847 -3.1676 0.0881 N 0 0 0 0 0 0 1.2921 -0.0495 0.6096 C 0 0 0 0 0 0 2.4831 0.6848 0.6706 C 0 0 0 0 0 0 2.5175 1.9894 0.1725 C 0 0 0 0 0 0 1.3670 2.5557 -0.3746 C 0 0 0 0 0 0 0.1820 1.8177 -0.4326 C 0 0 0 0 0 0 -2.2179 0.2288 -2.1291 C 0 0 0 0 0 0 -0.3204 -1.4191 -2.0775 C 0 0 0 0 0 0 3.6610 0.0995 1.2432 C 0 0 0 0 0 0 4.6170 -0.3759 1.7072 N 0 0 0 0 0 0 -0.8913 0.8683 2.3016 H 0 0 0 0 0 0 -2.0810 -0.0979 3.0846 H 0 0 0 0 0 0 -4.1244 -3.7366 -0.7138 H 0 0 0 0 0 0 -4.3355 -3.3764 0.9698 H 0 0 0 0 0 0 1.2647 -1.0665 0.9996 H 0 0 0 0 0 0 3.4342 2.5758 0.2137 H 0 0 0 0 0 0 1.3890 3.5773 -0.7502 H 0 0 0 0 0 0 -0.7085 2.2968 -0.8338 H 0 0 0 0 0 0 -1.5349 1.0011 -2.4942 H 0 0 0 0 0 0 -3.0125 0.7218 -1.5571 H 0 0 0 0 0 0 -2.6855 -0.2245 -3.0118 H 0 0 0 0 0 0 0.4028 -0.6543 -2.3802 H 0 0 0 0 0 0 -0.6724 -1.9092 -2.9935 H 0 0 0 0 0 0 0.2126 -2.1770 -1.4910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 3 0 0 0 M END > <Name> 1-115928 > <Family> B > <PC_uM> 1.600000 > <TG_uM> 0.170000 > <RL_uM> 0.220000 > <set> 1 $$$$ 1-118213 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 52 54 0 0 0 0 0 0 0 0999 V2000 -6.9837 -1.8604 1.5730 N 0 0 0 0 0 0 -7.4941 -2.1934 0.3626 C 0 0 0 0 0 0 -6.9640 -1.8976 -0.7667 N 0 0 0 0 0 0 -5.7165 -1.1286 -0.7876 C 0 0 0 0 0 0 -5.1287 -0.8512 0.5275 N 0 0 0 0 0 0 -5.8543 -1.2296 1.6217 C 0 0 0 0 0 0 -3.9147 -0.1456 0.5946 C 0 0 0 0 0 0 -5.3576 -0.9311 2.8446 N 0 0 0 0 0 0 -8.6464 -2.8893 0.3706 N 0 0 0 0 0 0 -2.6889 -0.8241 0.5810 C 0 0 0 0 0 0 -1.4743 -0.1299 0.6569 C 0 0 0 0 0 0 -1.4684 1.2600 0.7602 C 0 0 0 0 0 0 -2.6851 1.9433 0.8028 C 0 0 0 0 0 0 -3.8963 1.2484 0.7244 C 0 0 0 0 0 0 -6.0701 0.1804 -1.5171 C 0 0 0 0 0 0 -4.7600 -1.9587 -1.6621 C 0 0 0 0 0 0 0.9041 1.4215 0.6465 C 0 0 0 0 0 0 2.0376 2.4586 0.6592 C 0 0 0 0 0 0 1.8427 3.6425 0.9377 O 0 0 0 0 0 0 3.2610 1.8942 0.3249 N 0 0 0 0 0 0 4.5186 2.5245 0.2217 C 0 0 0 0 0 0 5.6015 1.7212 -0.1600 C 0 0 0 0 0 0 6.8762 2.2821 -0.2863 C 0 0 0 0 0 0 7.0954 3.6366 -0.0369 C 0 0 0 0 0 0 6.0206 4.4360 0.3439 C 0 0 0 0 0 0 4.7400 3.8828 0.4724 C 0 0 0 0 0 0 -0.3596 2.0558 0.8395 O 0 0 0 0 0 0 8.2330 1.2666 -0.7764 S 0 0 0 0 0 0 9.1496 1.1462 0.3517 O 0 0 0 0 0 0 8.7014 1.7206 -2.0807 O 0 0 0 0 0 0 7.6685 -0.2177 -1.0237 F 0 0 0 0 0 0 -4.4742 -0.4575 2.9857 H 0 0 0 0 0 0 -5.8637 -1.1981 3.6814 H 0 0 0 0 0 0 -9.0906 -3.1723 -0.4935 H 0 0 0 0 0 0 -9.0995 -3.1385 1.2407 H 0 0 0 0 0 0 -2.6696 -1.9110 0.5156 H 0 0 0 0 0 0 -0.5576 -0.7128 0.6398 H 0 0 0 0 0 0 -2.6984 3.0279 0.8961 H 0 0 0 0 0 0 -4.8299 1.8065 0.7678 H 0 0 0 0 0 0 -5.1812 0.7697 -1.7650 H 0 0 0 0 0 0 -6.7305 0.8050 -0.9042 H 0 0 0 0 0 0 -6.5958 -0.0210 -2.4585 H 0 0 0 0 0 0 -3.8498 -1.4076 -1.9206 H 0 0 0 0 0 0 -5.2373 -2.2477 -2.6065 H 0 0 0 0 0 0 -4.4652 -2.8833 -1.1520 H 0 0 0 0 0 0 1.1001 0.7141 1.4611 H 0 0 0 0 0 0 0.9279 0.9116 -0.3242 H 0 0 0 0 0 0 3.2463 0.8964 0.1207 H 0 0 0 0 0 0 5.4556 0.6621 -0.3617 H 0 0 0 0 0 0 8.0880 4.0700 -0.1374 H 0 0 0 0 0 0 6.1746 5.4957 0.5417 H 0 0 0 0 0 0 3.9365 4.5485 0.7727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 M END > <Name> 1-118213 > <Family> B > <PC_uM> 1.000000 > <TG_uM> 0.026000 > <RL_uM> 0.074000 > <set> 1 $$$$ 1-122059 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 56 58 0 0 0 0 0 0 0 0999 V2000 -5.6304 -0.3802 -0.9698 N 0 0 0 0 0 0 -6.4352 -0.3443 -2.0599 C 0 0 0 0 0 0 -6.0826 0.0936 -3.2131 N 0 0 0 0 0 0 -4.7296 0.6349 -3.3718 C 0 0 0 0 0 0 -3.7875 0.2969 -2.2852 N 0 0 0 0 0 0 -4.3736 -0.0972 -1.1090 C 0 0 0 0 0 0 -2.4633 0.7797 -2.4018 C 0 0 0 0 0 0 -3.5960 -0.2190 -0.0073 N 0 0 0 0 0 0 -7.6850 -0.8142 -1.8993 N 0 0 0 0 0 0 -1.5594 0.2150 -3.3144 C 0 0 0 0 0 0 -0.2885 0.7614 -3.5142 C 0 0 0 0 0 0 0.1346 1.8363 -2.7280 C 0 0 0 0 0 0 -0.7443 2.4060 -1.8063 C 0 0 0 0 0 0 -2.0257 1.8777 -1.6419 C 0 0 0 0 0 0 -4.9122 2.1616 -3.4639 C 0 0 0 0 0 0 -4.2761 0.0972 -4.7395 C 0 0 0 0 0 0 3.5221 0.7895 -0.2269 N 0 0 0 0 0 0 5.1356 -0.2547 1.6358 C 0 0 0 0 0 0 4.9569 -1.5328 2.1757 C 0 0 0 0 0 0 6.0675 -2.3734 2.2833 C 0 0 0 0 0 0 7.3396 -1.9493 1.8811 C 0 0 0 0 0 0 7.5037 -0.6689 1.3487 C 0 0 0 0 0 0 6.4025 0.1801 1.2209 C 0 0 0 0 0 0 5.8766 -3.9994 2.9472 S 0 0 0 0 0 0 6.7256 -4.1193 4.1253 O 0 0 0 0 0 0 5.9723 -4.9552 1.8489 O 0 0 0 0 0 0 4.3709 -4.1249 3.4960 F 0 0 0 0 0 0 0.6806 0.1130 -4.7918 Cl 0 0 0 0 0 0 3.7523 0.8423 1.4454 S 0 0 0 0 0 0 2.5850 0.2434 2.0701 O 0 0 0 0 0 0 4.1687 2.1854 1.8026 O 0 0 0 0 0 0 1.3661 2.4268 -2.8422 O 0 0 0 0 0 0 2.4158 1.6202 -2.2738 C 0 0 0 0 0 0 2.3452 1.5249 -0.7432 C 0 0 0 0 0 0 -2.5875 -0.1608 -0.0297 H 0 0 0 0 0 0 -4.0184 -0.4825 0.8789 H 0 0 0 0 0 0 -8.3397 -0.8384 -2.6719 H 0 0 0 0 0 0 -8.0022 -1.1586 -1.0007 H 0 0 0 0 0 0 -1.8514 -0.6546 -3.8978 H 0 0 0 0 0 0 -0.4313 3.2630 -1.2131 H 0 0 0 0 0 0 -2.6940 2.3491 -0.9226 H 0 0 0 0 0 0 -3.9775 2.6771 -3.7079 H 0 0 0 0 0 0 -5.2823 2.5679 -2.5165 H 0 0 0 0 0 0 -5.6430 2.4231 -4.2373 H 0 0 0 0 0 0 -3.4127 0.6372 -5.1411 H 0 0 0 0 0 0 -5.0670 0.1945 -5.4927 H 0 0 0 0 0 0 -4.0219 -0.9684 -4.6794 H 0 0 0 0 0 0 3.5465 -0.1842 -0.5517 H 0 0 0 0 0 0 3.9733 -1.8703 2.4931 H 0 0 0 0 0 0 8.1967 -2.6123 1.9747 H 0 0 0 0 0 0 8.4872 -0.3299 1.0302 H 0 0 0 0 0 0 6.5354 1.1714 0.7919 H 0 0 0 0 0 0 3.3574 2.1029 -2.5633 H 0 0 0 0 0 0 2.4417 0.6190 -2.7180 H 0 0 0 0 0 0 2.3006 2.5344 -0.3211 H 0 0 0 0 0 0 1.4379 0.9905 -0.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 29 1 0 0 0 17 34 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > <Name> 1-122059 > <Family> B > <PC_uM> 0.340000 > <TG_uM> N/A > <RL_uM> 0.027000 > <set> 2 $$$$ 1-127153 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 53 55 0 0 0 0 0 0 0 0999 V2000 -4.7314 -2.9359 -0.3438 N 0 0 0 0 0 0 -5.1592 -3.4762 -1.5105 C 0 0 0 0 0 0 -4.6248 -3.2694 -2.6576 N 0 0 0 0 0 0 -3.4680 -2.3740 -2.7519 C 0 0 0 0 0 0 -2.9461 -1.8891 -1.4701 N 0 0 0 0 0 0 -3.6709 -2.1933 -0.3525 C 0 0 0 0 0 0 -1.8033 -1.0693 -1.4664 C 0 0 0 0 0 0 -3.2511 -1.6889 0.8311 N 0 0 0 0 0 0 -6.2281 -4.2909 -1.4348 N 0 0 0 0 0 0 -0.5228 -1.6277 -1.3603 C 0 0 0 0 0 0 0.6158 -0.8164 -1.3375 C 0 0 0 0 0 0 0.4967 0.5763 -1.4067 C 0 0 0 0 0 0 -0.7810 1.1410 -1.4938 C 0 0 0 0 0 0 -1.9170 0.3264 -1.5176 C 0 0 0 0 0 0 -3.9435 -1.2012 -3.6284 C 0 0 0 0 0 0 -2.4076 -3.1861 -3.5166 C 0 0 0 0 0 0 3.6939 2.9264 2.4556 C 0 0 0 0 0 0 4.9790 2.3675 2.4869 C 0 0 0 0 0 0 6.1084 3.1879 2.5036 C 0 0 0 0 0 0 5.9647 4.5740 2.4905 C 0 0 0 0 0 0 4.6918 5.1406 2.4611 C 0 0 0 0 0 0 3.5612 4.3216 2.4441 C 0 0 0 0 0 0 1.7236 1.4556 -1.3765 C 0 0 0 0 0 0 1.9167 2.2101 -0.0556 C 0 0 0 0 0 0 2.2700 1.2841 1.1154 C 0 0 0 0 0 0 2.4718 2.0393 2.4348 C 0 0 0 0 0 0 -2.4212 -1.1171 0.9271 H 0 0 0 0 0 0 -3.7591 -1.8936 1.6841 H 0 0 0 0 0 0 -6.6064 -4.7334 -2.2627 H 0 0 0 0 0 0 -6.6777 -4.4805 -0.5481 H 0 0 0 0 0 0 -0.4024 -2.7073 -1.2882 H 0 0 0 0 0 0 1.5965 -1.2835 -1.2567 H 0 0 0 0 0 0 -0.9032 2.2224 -1.5411 H 0 0 0 0 0 0 -2.8994 0.7925 -1.5718 H 0 0 0 0 0 0 -3.1173 -0.5505 -3.9330 H 0 0 0 0 0 0 -4.6799 -0.5871 -3.0967 H 0 0 0 0 0 0 -4.4238 -1.5622 -4.5461 H 0 0 0 0 0 0 -1.5546 -2.5717 -3.8229 H 0 0 0 0 0 0 -2.8287 -3.6263 -4.4289 H 0 0 0 0 0 0 -2.0296 -4.0128 -2.9036 H 0 0 0 0 0 0 5.1083 1.2858 2.4994 H 0 0 0 0 0 0 7.1022 2.7441 2.5272 H 0 0 0 0 0 0 6.8455 5.2133 2.5032 H 0 0 0 0 0 0 4.5784 6.2233 2.4507 H 0 0 0 0 0 0 2.5741 4.7818 2.4184 H 0 0 0 0 0 0 1.6400 2.1828 -2.1946 H 0 0 0 0 0 0 2.6194 0.8620 -1.5986 H 0 0 0 0 0 0 1.0167 2.7871 0.1895 H 0 0 0 0 0 0 2.7270 2.9338 -0.2026 H 0 0 0 0 0 0 3.1663 0.7027 0.8679 H 0 0 0 0 0 0 1.4572 0.5640 1.2662 H 0 0 0 0 0 0 1.5738 2.6270 2.6635 H 0 0 0 0 0 0 2.5671 1.3125 3.2519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M END > <Name> 1-127153 > <Family> B > <PC_uM> 0.310000 > <TG_uM> 0.026000 > <RL_uM> 0.020000 > <set> 1 $$$$ 1-127752 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -3.2821 -1.3862 2.1953 N 0 0 0 0 0 0 -3.7667 -1.6059 0.9485 C 0 0 0 0 0 0 -3.1376 -1.3533 -0.1409 N 0 0 0 0 0 0 -1.7787 -0.8063 -0.0601 C 0 0 0 0 0 0 -1.3766 -0.3510 1.2751 N 0 0 0 0 0 0 -2.1539 -0.7629 2.3207 C 0 0 0 0 0 0 -0.2825 0.5227 1.4046 C 0 0 0 0 0 0 -1.7011 -0.5246 3.5734 N 0 0 0 0 0 0 -5.0045 -2.1292 0.8712 N 0 0 0 0 0 0 1.0383 0.0650 1.3070 C 0 0 0 0 0 0 2.1272 0.9441 1.4226 C 0 0 0 0 0 0 1.8838 2.3030 1.6522 C 0 0 0 0 0 0 0.5771 2.7707 1.7763 C 0 0 0 0 0 0 -0.4960 1.8858 1.6585 C 0 0 0 0 0 0 -1.7631 0.3413 -1.0877 C 0 0 0 0 0 0 -0.8597 -1.9405 -0.5444 C 0 0 0 0 0 0 3.5081 -0.1649 -1.2069 C 0 0 0 0 0 0 2.6325 0.4229 -2.1307 C 0 0 0 0 0 0 2.0463 -0.3451 -3.1389 C 0 0 0 0 0 0 2.3265 -1.7071 -3.2315 C 0 0 0 0 0 0 3.1922 -2.3027 -2.3157 C 0 0 0 0 0 0 3.7808 -1.5362 -1.3081 C 0 0 0 0 0 0 3.5418 0.4306 1.2793 C 0 0 0 0 0 0 4.1420 0.6658 -0.1134 C 0 0 0 0 0 0 -0.8102 -0.0823 3.7632 H 0 0 0 0 0 0 -2.2387 -0.8225 4.3795 H 0 0 0 0 0 0 -5.4337 -2.3243 -0.0241 H 0 0 0 0 0 0 -5.5330 -2.3449 1.7072 H 0 0 0 0 0 0 1.2312 -0.9946 1.1496 H 0 0 0 0 0 0 2.7119 3.0051 1.7416 H 0 0 0 0 0 0 0.3918 3.8268 1.9630 H 0 0 0 0 0 0 -1.5111 2.2678 1.7573 H 0 0 0 0 0 0 -0.7584 0.7471 -1.2460 H 0 0 0 0 0 0 -2.4141 1.1632 -0.7670 H 0 0 0 0 0 0 -2.1302 0.0013 -2.0641 H 0 0 0 0 0 0 0.1538 -1.5896 -0.7547 H 0 0 0 0 0 0 -1.2395 -2.3902 -1.4701 H 0 0 0 0 0 0 -0.7923 -2.7403 0.2022 H 0 0 0 0 0 0 2.3988 1.4850 -2.0683 H 0 0 0 0 0 0 1.3692 0.1213 -3.8522 H 0 0 0 0 0 0 1.8689 -2.3053 -4.0171 H 0 0 0 0 0 0 3.4116 -3.3666 -2.3871 H 0 0 0 0 0 0 4.4568 -2.0162 -0.6014 H 0 0 0 0 0 0 3.5782 -0.6343 1.5415 H 0 0 0 0 0 0 4.1673 0.9387 2.0250 H 0 0 0 0 0 0 4.0871 1.7299 -0.3756 H 0 0 0 0 0 0 5.2122 0.4235 -0.0837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 10 2 0 0 0 7 14 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > <Name> 1-127752 > <Family> B > <PC_uM> 0.430000 > <TG_uM> 0.010000 > <RL_uM> 0.041000 > <set> 2 $$$$ 1-127753 Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 47 49 0 0 0 0 0 0 0 0999 V2000 -3.3835 -1.5964 -0.5315 N 0 0 0 0 0 0 -3.6706 -2.2793 -1.6667 C 0 0 0 0 0 0 -3.0594 -2.1381 -2.7855 N 0 0 0 0 0 0 -1.9749 -1.1555 -2.8794 C 0 0 0 0 0 0 -1.5470 -0.5799 -1.6006 N 0 0 0 0 0 0 -2.3540 -0.8113 -0.5225 C 0 0 0 0 0 0 -0.3374 0.1338 -1.5386 C 0 0 0 0 0 0 -2.0686 -0.1615 0.6298 N 0 0 0 0 0 0 -4.6774 -3.1696 -1.5905 N 0 0 0 0 0 0 0.8204 -0.4805 -1.0390 C 0 0 0 0 0 0 2.0299 0.2161 -0.9630 C 0 0 0 0 0 0 2.1059 1.5505 -1.3763 C 0 0 0 0 0 0 0.9493 2.1760 -1.8564 C 0 0 0 0 0 0 -0.2584 1.4749 -1.9321 C 0 0 0 0 0 0 -2.5082 -0.0573 -3.8159 C 0 0 0 0 0 0 -0.8269 -1.9096 -3.5761 C 0 0 0 0 0 0 3.6375 2.5265 1.2509 C 0 0 0 0 0 0 2.5316 2.3429 2.0919 C 0 0 0 0 0 0 2.6694 1.6642 3.3040 C 0 0 0 0 0 0 3.9122 1.1625 3.6863 C 0 0 0 0 0 0 5.0181 1.3373 2.8563 C 0 0 0 0 0 0 4.8823 2.0149 1.6435 C 0 0 0 0 0 0 3.4077 2.3132 -1.2815 C 0 0 0 0 0 0 3.4883 3.2498 -0.0686 C 0 0 0 0 0 0