1837 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 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 7 8 21 6 13 14 4 5 8 6 16 17 7 9 18 19 11 20 10 22 12 15 12 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 1.3281 -3.8615 -0.338 -1.6761 0.8275 -2.5526 1.8582 0.0014 1.1053 2.4009 3.1582 3.4101 -4.6466 -3.7181 2.7033 -2.1858 -1.5253 -2.6831 -2.0227 -0.5805 1.8443 0.3214 3.9445 4.4148 -4.7754 -4.1781 -5.6524 -4.6905 -3.0344 -3.3892 3.0291 3.4925 1.8224 -2.4153 0.2901 -1.0531 -0.5566 -0.266 -0.2281 -1.1447 -2.37 1.1141 1.5628 -0.7107 0.6627 0.633 1.4586 3.0233 -1.3039 0.3219 -1.1438 0.4885 -3.2794 -3.2587 1.8196 -1.4109 1.0201 -0.2449 1.4283 0.9612 1.9441 2.2091 1.1788 3.2958 3.2948 3.621 -0.1257 -0.044 0.4184 0.7981 0.2018 -0.4271 -0.1381 0.2092 0.2624 -0.0184 -0.4213 -0.3549 -1.2308 0.8256 0.0447 1.4208 1.4345 -1.0188 -1.0704 0.2677 -0.3342 0.5247 -0.6828 -0.5695 -1.8737 -1.8219 -0.9459 0.9752 0.4124 1.8311 1.0535 -0.6647 -0.2131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000072D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18336832016625025593 11471102 20 18410009905743021870 11796584 16 14548466756101569404 12654215 9 18335423448146784798 12730499 353 18261396629179343931 13294875 104 18262222387880947106 13922767 16 18409446990449934842 14250199 8 18340202999581354309 14251717 144 18411978027346195631 14415576 193 18410858763105829037 14911166 2 18340217331971597838 15279308 100 18265343978711903676 15442244 35 17909272381905778969 16945 1 18341348750853445306 17134986 127 18337669818921341462 1741750 31 18195246852350327816 18186145 218 18412833485983968385 20606313 2 18410292471715382590 21499 59 18410570734225185583 21524375 3 18334855056116618491 21639500 275 18410004416922484663 22096605 113 18410571799456248187 22289505 5 18191294980074547077 22892500 29 18335415746874745598 231179 274 17894624834003119677 23402655 69 18342454812105796805 23559900 14 18200326541154086420 23598291 2 17843402878301445871 25 1 18408890615701319818 2748010 2 18123768696845600466 3060560 45 18341891861936377294 4072396 5 18263629711441215898 43658 37 18268138928442684497 474 4 18409728478227456625 633830 44 18272664441035371429 7832392 63 17837215878921796297 84936 182 18130785693717216040 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 7.32 2.62 0.86 7.65 0.36 0.06 4.06 1.69 -2.04 -0.18 0.68 0.1 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 629.687 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 8 9 3 4 2 10 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.03 10 -0.14 11 -0.15 12 -0.15 13 0.27 14 0.27 15 0.14 2 -0.81 20 0.15 21 0.27 22 0.15 23 0.15 24 0.15 3 -0.18 4 0.18 6 0.27 7 -0.15 8 -0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 cation 5 1 3 5 7 8 rings 6 5 7 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1