13080821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 7 35 15 37 17 38 5 6 19 8 9 10 7 11 18 12 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 33 16 34 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 6 4 7 11 18 3 1 7 1 6 12 20 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.1871 -2.9772 -4.4038 1.8072 2.9079 1.6245 0.4111 2.6265 4.2103 3.0044 2.9244 -0.8801 -1.3345 -1.5769 -2.5242 -2.7664 -3.2402 1.3857 0.9479 0.6249 2.5424 3.4292 1.6928 4.7939 4.0465 4.8936 2.0629 3.7287 3.3611 3.7641 3.2727 2.7203 -0.7938 -1.2182 0.81 -3.3195 -3.578 -4.7818 2.7734 -1.1045 -1.2494 -0.2871 -1.1348 0.8503 1.6835 -2.5803 -0.6432 -1.0427 1.6568 0.896 0.2545 0.8348 -0.4717 0.1088 -0.5443 0.5853 -0.8346 2.1192 -2.6671 -3.253 -2.9533 0.0678 -0.2275 -1.4912 -1.3496 -1.803 -0.1462 1.3312 1.8651 2.6496 0.313 1.3385 3.4825 0.0558 -1.8241 -1.3431 0.7043 1.9433 -0.4372 -0.6088 -0.1388 0.2766 -0.1944 -0.5623 -0.7793 1.3886 0.2837 -0.2563 0.8825 -1.4503 0.8254 -1.5075 -0.3696 1.3115 -0.6349 -1.1797 -1.6521 -0.2388 -0.1248 -0.1939 -1.7812 -0.9234 1.8654 1.7187 1.8868 0.8884 -0.7359 0.7052 1.8226 -2.3429 0.4728 -2.4413 1.6912 0.4521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C798F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18341052908920823310 11127187 94 17313109639869205579 11137873 295 18409728426735146495 11543360 7 16443356381343959926 11582403 64 16027237486791963869 12173636 292 11819278832548792529 12202030 40 18041000691089771945 12251169 10 14548734006204415758 12363563 72 18338793421020927502 12506688 2 18410015454772235426 12553582 1 18342181029341751030 12596599 1 17846225474420336887 12707595 3 18408319986588849514 13296908 3 18410287004116558788 14957384 54 15267064675073126571 15635459 17 18335138695846692498 16945 1 18267591397168810673 19766037 51 18262533523548213126 19862831 5 14129060304902378262 200 152 18342734109175242774 20201158 50 18333448733573808298 20279233 1 17894624893942796857 20281475 54 18339927004729491374 20361792 2 18273491264909969052 204376 136 17981877859558763352 20645477 70 18337946887156111471 20671657 53 18114457864793388292 20871999 31 17095523985244943821 21731516 1 18200599081754295700 22445834 79 17845937441281343669 2255824 54 18055350494500885008 22721475 48 18260269633274911023 22802520 49 17749387074704653533 23526113 38 18115014299033768353 23557571 272 16806453680814919901 23559900 14 17604138260492332424 3082319 5 15430036530699428130 33382 64 17983004846482767743 4921388 177 16153720803430264971 58051976 378 17749391515896016684 7097593 13 14620511165048749830 77492 1 17203331164556910661 81228 2 18051401873541837952 83771 10 18412268324148860996 90316 7 16558759996508681617 9709674 26 18114456850969966933 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 7.24 2.19 1.38 0.32 0.38 -0.2 -3.87 0.59 -1.3 -0.17 0.72 -0.25 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 671.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 21 9 6 12 18 3 22 13 15 11 20 4 14 8 5 16 10 2 19 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 19 0.36 2 -0.53 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.27 7 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 4 5 8 9 10 hydrophobe 6 12 13 14 15 16 17 rings 17 2 0 2 0 0 0 0 1 10