9613210 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 39 40 41 42 43 7 7 7 7 7 7 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 2 7 10 9 14 18 35 6 18 37 15 18 12 8 11 9 12 13 16 17 26 27 28 29 30 31 32 15 19 20 21 33 22 34 24 36 25 38 23 39 23 40 41 25 42 43 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 6 -1 4 12 8 29 1 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 39 40 41 42 43 3.52 2.9368 -4.4168 -2.1137 -3.7741 -0.9966 2.6351 1.4218 1.6333 4.9118 3.0511 0.1375 0.6473 -5.576 -5.1482 5.5937 5.597 -3.3685 -6.9211 -6.1054 6.9853 6.9887 7.6828 -7.8601 -7.4617 3.642 3.6568 2.1988 0.1815 0.0099 1.1326 0.0108 5.0617 5.0677 -4.3491 -7.2279 -1.9635 -5.8061 7.5258 7.532 8.7664 -8.9201 -8.215 0.2459 1.4567 -1.4783 -1.1021 0.6494 -0.301 -0.7921 -0.2004 1.1654 0.1482 -2.2101 -0.9226 2.2604 -0.7458 0.579 0.0997 0.1042 -0.6007 -1.117 1.6077 0.0051 0.0098 -0.0397 -0.0802 1.2585 -2.4419 -2.4372 -2.8945 -2.0255 2.2104 3.2426 2.2081 0.1343 0.1424 -2.4872 -2.1567 -2.1086 2.6509 -0.0334 -0.0251 -0.1132 -0.322 2.0422 0.0011 0.0001 -0.0001 0.0031 0.0035 0.0023 0.0025 0.0025 0.0011 -0.0003 0.0032 0.003 -0.0008 -0.0014 0.001 -1.2092 1.2068 0.0026 -0.0043 0.0006 -1.2111 1.2049 -0.0041 -0.0049 -0.0024 -0.8892 0.8868 0.0126 0.0039 0.888 -0.0018 -0.89 -2.1564 2.1554 -0.0014 -0.0061 0.0026 0.0024 -2.1524 2.1447 -0.0055 -0.0072 -0.0028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092AF9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17676205775276966714 10319688 140 17059225726600734670 106641 1 9655571878234405294 10951579 204 18055937419183721660 11315181 36 17561085817797467299 11646440 116 18131640005661634656 11719270 70 18413106143884138870 12091667 2 18412826902590615243 12516196 113 18131913758350625560 12838862 33 18341877593880549872 13533116 47 14045469899399679446 14170010 4 17988925587279063720 14251764 18 18186237329539183643 14251764 46 17132115745044338206 14294032 229 18117004273753044932 14933364 13 18410295805058241303 15183329 4 18409452474975738665 15198563 99 17060071293733782312 15419008 47 17632571639144286928 15461852 350 17203601619348900445 1577012 14 18129945568845392937 15849732 13 17703790331579427212 16087824 20 18338799993144641557 18681886 176 18201714089745544611 20157964 124 15698000747921078532 20281389 69 17821444668473614821 21150785 3 14692567719282507483 21267235 1 18412550924306795745 21521721 280 15430042076008791220 22956985 138 17827628155504765282 23522609 53 17677636222794101876 23559900 14 18341327873117380075 249057 3 18341611551459916159 3004659 81 18334857233665303921 335352 9 18410293639840920948 3545911 37 18413107269033019523 3633792 109 16916795036991913655 4073 2 17968382358764429187 4325135 7 17894914018783639668 4340502 62 16008749100524161226 5758199 1 17894631456674099810 59755656 215 18413392016685359990 59755656 520 17312819411913072851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.6 25.31 1.62 0.84 12.63 0.16 0 1.35 0.04 1.1 0 -1.56 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.457 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 12 17 7 10 13 11 15 16 8 14 5 3 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 0.59 10 -0.02 11 0.18 12 0.48 13 0.18 14 -0.15 15 0.23 16 -0.15 17 -0.15 18 0.27 19 -0.15 2 -0.71 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.06 3 0.03 33 0.15 34 0.15 35 0.27 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.44 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.49 7 -0.33 8 -0.09 9 0.11 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 9 1 2 acceptor 1 3 donor 1 4 donor 1 6 acceptor 4 3 4 5 18 cation 5 1 2 7 8 9 rings 5 3 5 14 15 18 rings 6 10 16 17 21 22 23 rings 6 14 15 19 20 24 25 rings 25 0 0 0 1 1 0 0 1 2