223368 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 10 20 40 4 5 10 12 7 8 21 9 22 23 7 9 13 24 14 11 25 26 27 28 11 29 30 31 32 33 16 17 15 34 16 35 36 18 19 37 20 38 20 39 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 3 4 10 5 12 2 1 4 3 8 7 21 2 1 6 7 13 9 24 2 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 4.8816 -5.8518 2.5945 2.0285 1.9011 -0.2435 0.5599 3.0479 0.3699 4.0589 4.3889 2.5026 -1.7373 0.0044 -1.4528 -2.2949 -2.5955 -3.6804 -3.9699 -4.5121 2.0977 2.1414 2.2712 -0.1429 2.9352 2.977 0.112 -0.0734 4.7046 5.1639 3.0868 2.9071 1.4743 0.6222 -1.5631 -1.8356 -2.1992 -4.1056 -4.6103 -6.0523 1.2914 0.0585 0.4969 -0.5764 1.8251 0.5083 -0.7643 -1.7127 1.7032 0.3974 -0.9698 0.1545 0.3678 -1.9082 -2.0644 -0.841 1.4517 -0.9297 1.3507 0.161 -0.2051 2.1478 2.6182 0.7275 -2.432 -2.2671 1.6167 2.6474 -0.8488 -1.4665 -0.7345 0.9766 -0.0207 -2.7855 -2.3539 -2.8865 2.3887 -1.8655 2.2044 -0.8363 0.1212 0.3127 0.3628 -0.5938 0.0551 -0.5852 -0.3349 -0.5141 0.1997 -0.0274 -0.6025 1.8622 -0.3293 0.0883 0.379 0.1251 -0.5894 0.343 -0.3718 0.0993 -1.6311 -0.9664 0.7162 -1.659 -1.3318 0.4282 1.2635 -0.1387 -1.6428 -0.015 2.1237 2.4649 2.1916 0.256 1.4312 -0.2381 -0.9727 0.7005 -0.576 0.6372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003688800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.0664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411697720568999356 10967382 1 18410292497310963718 11132069 177 18409726274592456247 11471102 20 18343864411734793630 11578080 2 16771812505950900627 12011746 2 18411141324619555998 12236239 1 16732703839449520551 12251169 10 18260827133046845501 12403259 226 18410289225031570589 12403259 415 18335419028657397821 12592029 89 18260829263551240859 128620 24 12685090392995260049 13134695 92 17274819138915831576 13140716 1 18192427687087510313 13675066 3 18343299292543306433 14115302 16 18187376440733663678 14341114 176 18412553102187511305 14866123 147 17118896046002632610 15196674 1 18410575063230453559 15219456 202 18413389834731015414 15375358 24 18412824703034291486 15536298 74 18343019973587560791 15848702 151 17488471779916985879 1601671 61 18411138056598154732 16945 1 18335969943700797470 17804303 29 18335424590534206597 1813 80 17095245812781754884 18186145 218 18271524213101616535 19141452 34 18343303699686511815 192875 21 13830135017934026714 19591789 44 18265332798469368679 200 152 17775282772936248991 20510252 161 18411981325913084825 20645477 70 17988647350618361718 21033648 29 18272077284751940649 21249577 43 18410293601291612551 21267235 1 18340215094135510846 21279426 13 18195247706742533540 221357 26 18271806783395422421 22854114 59 18413109455155431979 22892500 29 17132108074459458392 23175994 123 17775011180173170192 23402539 116 18411693314359769951 23558518 356 17610903765384819826 23559900 14 18411700946622403158 2748010 2 18411416181035845718 296302 2 18411138051806925438 3004659 81 18187933816511124790 335352 9 18410576149815105238 34934 24 18340764935933010742 350125 39 18408610253765041965 351380 180 18411699898465415695 3545911 37 18412829096669875236 4340502 62 16298107592110392616 495365 180 17418082248456240266 5104073 3 18409730625415407457 542803 24 17275388698639161881 59755656 215 18261952952098259575 633830 44 18340761546818640789 69090 78 18272086115220479735 9709674 26 18338238279186324415 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 9.59 1.97 0.92 4.21 0.2 0.28 -1.05 0.15 -0.24 -0.04 -0.49 0 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 883.306 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 0.45 11 0.06 13 -0.14 14 -0.29 15 0.28 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 3 0.06 34 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.45 6 0.28 7 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 5 3 4 8 10 11 rings 6 13 16 17 18 19 20 rings 6 3 4 5 6 7 9 rings 6 6 7 13 14 15 16 rings 20 3 3 0 0 0 0 0 1 18