Mercurial > repos > bgruening > ctb_im_rxn_maker
view test-data/screen_output1.sdf @ 0:e3c4312457b6 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:23:11 -0400 |
| parents | |
| children |
line wrap: on
line source
9-16b RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 -1.9346 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -1.3126 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 0.0699 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 2.1248 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 -1.8263 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 2.7013 -0.6366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 19 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 M END > <Name> (1) 9-16b > <Family> (1) G.1 > <PC_uM> (1) 0.600000 > <TG_uM> (1) 0.075000 > <RL_uM> (1) 0.073000 > <set> (1) 0 > <Similarity> (1) 0.47531572904707231 $$$$ 15-2 RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7354 0.6372 -2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 -1.4420 -2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 1.1964 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 0.8224 -1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 2.5547 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -1.2419 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 18 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 20 1 0 12 13 2 0 12 17 1 0 12 20 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > <Name> (2) 15-2 > <Family> (2) G.1 > <PC_uM> (2) 8.700000 > <TG_uM> (2) 0.320000 > <RL_uM> (2) 0.660000 > <set> (2) 0 > <Similarity> (2) 0.47147846332945287 $$$$ 10-2a RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.5176 -0.1611 1.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -2.2689 1.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.7559 1.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.0391 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.4627 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.1014 2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 18 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 20 1 0 12 13 2 0 12 17 1 0 12 21 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 21 22 2 0 M END > <Name> (3) 10-2a > <Family> (3) G.1 > <PC_uM> (3) 0.600000 > <TG_uM> (3) 0.099000 > <RL_uM> (3) 0.390000 > <set> (3) 0 > <Similarity> (3) 0.4728950403690888 $$$$ 10-8a RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.5023 -0.6467 2.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -2.7650 1.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 1.2309 2.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 -2.4832 1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.0598 2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 0.4905 3.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 3.0346 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 3.5494 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 18 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 20 1 0 12 13 2 0 12 17 1 0 12 21 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 25 1 0 M END > <Name> (4) 10-8a > <Family> (4) G.1 > <PC_uM> (4) 1.000000 > <TG_uM> (4) 1.000000 > <RL_uM> (4) 1.100000 > <set> (4) 0 > <Similarity> (4) 0.48394495412844035 $$$$ 10-11a RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 -4.7372 0.1671 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -1.8991 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 0.5760 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 2.1623 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 -1.7957 -0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 19 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > <Name> (5) 10-11a > <Family> (5) G.1 > <PC_uM> (5) 0.980000 > <TG_uM> (5) 0.100000 > <RL_uM> (5) 0.440000 > <set> (5) 0 > <Similarity> (5) 0.46055684454756379 $$$$ 6-13 RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9806 -0.2385 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -2.2379 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 1.8402 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -2.2773 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 2.2671 -0.8363 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 13 1 0 13 14 1 0 M END > <Name> (6) 6-13 > <Family> (6) G.2 > <PC_uM> (6) 1.100000 > <TG_uM> (6) N/A > <RL_uM> (6) 0.540000 > <set> (6) 2 > <Similarity> (6) 0.46910755148741418 $$$$ 6-26 RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1830 0.3239 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -1.6955 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 2.3702 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -1.6961 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 2.7208 0.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 0.8497 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 13 1 0 M END > <Name> (7) 6-26 > <Family> (7) G.2 > <PC_uM> (7) 9.700000 > <TG_uM> (7) N/A > <RL_uM> (7) 3.500000 > <set> (7) 2 > <Similarity> (7) 0.47272727272727272 $$$$ 10-17a RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.0169 0.3220 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -1.0092 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.7152 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 2.3734 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -1.6980 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 2.2258 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 0.1828 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > <Name> (8) 10-17a > <Family> (8) G.2 > <PC_uM> (8) >32 > <TG_uM> (8) >32 > <RL_uM> (8) >32 > <set> (8) 2 > <Similarity> (8) 0.46100116414435388 $$$$ 41-4i RDKit 3D 27 31 0 0 0 0 0 0 0 0999 V2000 -3.6176 -3.5052 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -4.7649 2.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -3.9684 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -4.0939 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -1.7516 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 -5.2294 2.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -0.7925 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 0.2461 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.0484 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 4.4899 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 4.0669 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 2.7514 -2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 1.8434 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 4.8123 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 9 1 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 13 1 0 13 17 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 27 2 0 21 22 2 0 21 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > <Name> (9) 41-4i > <Family> (9) N.2 > <PC_uM> (9) 19.300000 > <TG_uM> (9) >38 > <RL_uM> (9) >38 > <set> (9) 0 > <Similarity> (9) 0.45196647324306899 $$$$ 29-3a RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6801 -2.6551 4.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -4.3667 2.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -3.8042 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -2.6626 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -2.1129 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -2.0980 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.8195 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -0.5808 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 0.5780 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.5041 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 1.2717 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.1160 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.9685 4.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -4.3071 4.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 0.6769 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 1.8957 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 1.8110 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 3.0757 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 2.9694 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 4.2187 -4.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -0.1927 2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 0.7532 2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 M END > <Name> (10) 29-3a > <Family> (10) Q > <PC_uM> (10) 19.000000 > <TG_uM> (10) 6.500000 > <RL_uM> (10) 44.000000 > <set> (10) 2 > <Similarity> (10) 0.48203939745075319 $$$$ 29-3b RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0958 -2.7221 5.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -3.8127 4.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -4.4318 3.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -3.8924 3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -2.7628 3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -2.2053 4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -2.2118 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.9171 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -0.6982 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 0.4728 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.4305 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 1.2204 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.0521 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.0762 5.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -4.3295 4.9611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 0.5508 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 1.7876 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 1.6893 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 2.9738 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 2.8672 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 4.1572 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -0.2323 3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 0.6835 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 4.0544 -4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 24 1 0 22 23 1 0 M END > <Name> (11) 29-3b > <Family> (11) Q > <PC_uM> (11) 14.000000 > <TG_uM> (11) 9.200000 > <RL_uM> (11) 29.000000 > <set> (11) 0 > <Similarity> (11) 0.48036951501154734 $$$$ 29-3c RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.6148 -3.3307 5.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -4.3998 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -5.0008 3.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -4.4731 3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -3.3711 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -2.8231 4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -2.8453 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -1.5127 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.2624 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -0.0590 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 0.9037 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 0.6618 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -0.5393 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 -1.7178 5.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.9149 5.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.0374 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 1.3067 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 1.1929 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 2.5082 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 2.3575 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 3.6723 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -0.8523 3.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 0.0578 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 3.5052 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 4.8111 -4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > <Name> (12) 29-3c > <Family> (12) Q > <PC_uM> (12) 5.600000 > <TG_uM> (12) 5.000000 > <RL_uM> (12) 11.000000 > <set> (12) 0 > <Similarity> (12) 0.48152424942263278 $$$$ 29-3d RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0265 -3.4332 5.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -5.0298 4.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -4.5329 3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -1.9061 5.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -4.9297 5.7422 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -0.0655 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.9514 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 24 1 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > <Name> (13) 29-3d > <Family> (13) Q > <PC_uM> (13) 44.000000 > <TG_uM> (13) 15.000000 > <RL_uM> (13) 30.000000 > <set> (13) 0 > <Similarity> (13) 0.48152424942263278 $$$$ 29-3e RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.4284 -3.9815 5.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -5.5736 4.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -2.4967 5.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -5.4217 5.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -0.6241 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 -1.5521 3.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 24 1 0 22 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > <Name> (14) 29-3e > <Family> (14) Q > <PC_uM> (14) 51.000000 > <TG_uM> (14) 32.000000 > <RL_uM> (14) 86.000000 > <set> (14) 0 > <Similarity> (14) 0.48152424942263278 $$$$ 29-3g RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.5661 -3.1799 4.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -4.8982 2.8889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -1.4523 4.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -4.8756 4.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 0.1954 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -0.6573 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 4.7168 -3.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 3.9714 -5.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 23 1 0 21 22 1 0 23 24 2 0 23 25 1 0 M END > <Name> (15) 29-3g > <Family> (15) Q > <PC_uM> (15) 0.049000 > <TG_uM> (15) 0.110000 > <RL_uM> (15) 3.900000 > <set> (15) 0 > <Similarity> (15) 0.49537037037037035 $$$$ 29-3f RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.9399 -1.7265 4.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -2.3228 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -0.8875 5.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -2.5833 3.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 2.2634 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 1.2982 4.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 1.2438 -6.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 1.7208 -6.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 1 0 M END > <Name> (16) 29-3f > <Family> (16) Q > <PC_uM> (16) 0.250000 > <TG_uM> (16) 0.180000 > <RL_uM> (16) 2.600000 > <set> (16) 1 > <Similarity> (16) 0.49017341040462425 $$$$ 50-19 RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -2.0910 1.1799 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -0.8804 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 3.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -0.8218 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -1.4048 0.0327 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 15 1 0 9 10 1 0 13 14 2 0 14 15 1 0 M END > <Name> (17) 50-19 > <Family> (17) misc > <PC_uM> (17) >352 > <TG_uM> (17) 101.000000 > <RL_uM> (17) 30.000000 > <set> (17) 1 > <Similarity> (17) 0.45128939828080228 $$$$ 50-20 RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -2.8293 0.9659 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -1.0870 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.9027 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.9320 -1.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 11 1 0 6 7 1 0 9 10 2 0 9 12 1 0 10 11 1 0 10 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > <Name> (18) 50-20 > <Family> (18) misc > <PC_uM> (18) >205 > <TG_uM> (18) 20.000000 > <RL_uM> (18) 29.000000 > <set> (18) 1 > <Similarity> (18) 0.56619483763530387 $$$$ 51-6 RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 -3.8367 1.1699 -0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -0.7614 -0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -0.6648 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 3.2858 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 -0.9231 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 13 16 1 0 14 15 2 0 14 17 1 0 15 16 1 0 15 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > <Name> (19) 51-6 > <Family> (19) misc > <PC_uM> (19) 15.800000 > <TG_uM> (19) 0.180000 > <RL_uM> (19) 0.640000 > <set> (19) 0 > <Similarity> (19) 0.45868945868945871 $$$$ 51-7 RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 -3.8651 2.1238 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2096 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.3045 -0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 4.2181 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 0.0555 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -3.2270 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 13 16 1 0 14 15 2 0 14 17 1 0 15 16 1 0 15 20 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > <Name> (20) 51-7 > <Family> (20) misc > <PC_uM> (20) 38.400000 > <TG_uM> (20) 0.570000 > <RL_uM> (20) 3.200000 > <set> (20) 0 > <Similarity> (20) 0.46771978021978022 $$$$ 51-9 RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.7057 1.1215 -1.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 -0.7737 -0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -0.6148 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 3.2621 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -0.9978 -1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.1614 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 13 16 1 0 14 15 2 0 14 17 1 0 15 16 1 0 15 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > <Name> (21) 51-9 > <Family> (21) misc > <PC_uM> (21) 8.600000 > <TG_uM> (21) 0.150000 > <RL_uM> (21) 0.600000 > <set> (21) 0 > <Similarity> (21) 0.46390374331550804 $$$$ 51-8 RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.4276 1.4179 -0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -0.5114 -0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.4112 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 3.5342 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -0.6735 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.4665 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 5 10 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 13 16 1 0 14 15 2 0 14 17 1 0 15 16 1 0 15 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > <Name> (22) 51-8 > <Family> (22) misc > <PC_uM> (22) 6.700000 > <TG_uM> (22) 0.110000 > <RL_uM> (22) 0.240000 > <set> (22) 0 > <Similarity> (22) 0.46159169550173013 $$$$