161573 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 8 8 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 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 5 15 15 4 6 8 12 5 10 7 18 9 19 20 9 14 21 11 22 23 24 25 13 16 13 26 27 28 29 30 31 32 15 17 33 34 35 36 37 1 1 2 1 1 1 1 1 2 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 1 1 3 4 6 8 12 1 1 5 1 4 7 18 1 1 7 5 9 14 21 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 -1.2216 -3.4123 1.2826 0.9063 -0.5744 0.4835 -1.401 2.785 -1.0223 1.8505 3.6872 0.9898 3.334 -2.7433 -2.5573 1.557 -3.9437 -0.7054 0.7146 0.7938 -1.3435 2.9666 3.0725 -1.5171 -1.3854 4.7357 3.6019 1.5351 -0.0694 1.2816 3.7912 3.7968 1.7463 2.2025 0.5347 -4.0373 -4.8561 -0.97 -1.015 1.051 -0.3701 -0.635 2.1055 0.5058 1.3576 1.8945 -1.3226 0.2307 1.2008 -1.0662 0.108 -0.69 -2.7435 0.3584 -1.4994 3.1134 2.0837 0.4873 1.518 2.2904 2.6551 2.065 0.4835 0.0968 0.4608 1.0712 2.1947 -1.0625 -1.891 -2.8656 -3.4435 -3.0621 0.9359 -0.0021 -0.826 -1.5413 -0.2571 0.1907 0.4171 0.5489 1.0039 -0.0097 0.492 0.4027 -0.4804 -1.7687 0.2331 0.4929 -0.7381 0.8217 1.0184 1.0802 0.1805 1.6027 2.0989 1.0622 -0.5112 1.1097 -0.5287 -0.2837 -1.5645 -2.3643 -2.0088 -2.1271 1.2311 -0.3226 1.8927 0.2793 0.6059 1.932 0.556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002772500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.498 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342736312815400803 10967382 1 18409173203338226538 11132069 177 18131627859662893712 11471102 20 18334013891008362529 11578080 2 17912325862972289929 12236239 1 18272937119665683315 12423570 1 9031960858231805620 12553582 1 18411697647465073066 13132413 78 18412830157252958377 13140716 1 18335985388809499722 13221675 6 18341621390507207347 15375462 189 18413390921194081299 15536298 74 18273216404704945216 15775835 57 18271535259493900761 16945 1 18334852835713296616 18186145 218 18261114114271739574 19786989 88 17169284817062186997 200 152 18410845547370126974 20559304 39 18339086982045931434 21267235 1 18340220608404007490 21501502 16 18191305966621754960 22112679 90 17988922284253995217 22445834 79 18339366244935117130 2334 1 17977105987356446258 23388829 49 18411700946073555984 23402539 116 17918274255369619260 23419403 2 17182995589764090096 23463225 33 18341055111964655113 23557571 272 15769776879661625463 23559900 14 16271659914136791844 23598291 2 18273216417389393573 25 1 18187366549234219586 2748010 2 15887713395506071362 34934 24 18343864394338939009 53655031 270 18411705357189656856 63268167 104 18408318904009177544 7364860 26 18270688567243042602 77492 1 18272652350449102011 81228 2 17036390901009502866 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 5.74 2.17 1.21 1.68 0.38 -0.43 0.86 -0.12 -1.17 0.34 0.62 -0.05 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 724.205 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 -0.28 13 0.14 14 -0.12 15 0.71 16 0.14 17 -0.3 2 -0.57 3 0.14 36 0.15 37 0.15 4 -0.28 5 0.42 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 5 1 5 7 14 15 rings 6 3 4 5 6 7 9 rings 6 3 4 8 10 11 13 rings 17 3 3 0 0 0 0 0 1 1