4632 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 8 8 8 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 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 9 17 7 26 5 5 7 8 6 12 13 10 11 18 10 11 19 20 14 21 15 22 16 23 16 24 25 27 28 29 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 4.3765 0.4351 -1.1022 0.5001 -0.8849 -2.0163 1.0953 1.1743 3.0992 2.4051 2.4837 -1.803 -3.3149 -2.8882 -4.4001 -4.1867 5.0271 0.7018 2.8922 2.9644 -0.812 -3.511 -2.7227 -5.4115 -5.0316 1.0196 4.5209 5.1469 6.0331 0.6456 -1.5774 -2.1355 -0.595 -1.0328 -0.1803 -0.8876 0.1031 0.2357 -0.4689 0.5217 1.0652 -0.6073 1.8833 0.211 1.4562 1.3629 0.3284 -0.6878 1.0643 1.441 -1.5722 2.853 -0.1212 2.0933 -1.679 2.3104 0.745 1.6107 0.3982 1.8889 -1.0958 -0.2983 -0.5703 -0.2427 0.9164 -1.2858 0.1679 1.1515 -1.0507 0.3484 -0.5199 0.6624 -0.2058 0.3853 -0.6497 -2.2379 2.0986 -1.8575 0.5836 -0.9799 1.1228 -0.4214 0.6298 2.6595 -0.8632 -1.5461 -0.2956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000121800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.4044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18059292050755812305 11471102 22 16226045570034976526 12236239 1 18261106383351744751 12251169 10 15791736312304941816 12491281 212 18410292544993505834 12788726 201 17539426718130238038 12916748 109 18271815622116091389 13538477 17 18337098055806168727 13764800 53 18201165369192776731 13965767 371 17903932049730467465 14252887 29 15936405611776898592 14739800 52 18128233745210890256 14787075 74 17970634219161083691 15209294 21 18260543450799920476 15309172 13 16805602581558097690 15342168 16 17313674853312492964 15534591 1 18409165540984889834 15775835 57 18408886213391548497 16945 1 18271527597351353015 1813 80 17755573846641772602 19784866 140 14548750481962792100 19862831 5 12031783669336125397 200 152 17458338663562965807 204376 136 17530969124296074474 20645477 56 18130791191480627932 20671657 53 11600001050682655066 21524375 3 18334580152413191660 21713013 43 13901605434556760013 22079108 93 17895198860482070785 22854114 59 17022903445205760993 23114952 82 16915676777768503165 23402539 116 18060411430474551157 23402655 69 15554170281210736193 23526113 38 16558760004819326822 23557571 272 17774445013315579079 23559900 14 17704078365693774974 26918003 58 15285359518247183045 283562 15 15367590068943499620 2838139 119 17773864476094268176 296302 2 17967249780604992121 298252 57 18343586252230567042 3472631 163 18343586205413591181 4340502 62 17458633302725085515 474 4 18041000699827750460 568465 68 15430044235691512985 633830 44 18261114041262752198 7364860 26 17700134292588421687 76465 3 12036031121915637665 77492 1 18261103076163746663 7808743 9 18130230346151522009 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 8.57 1.66 1.24 2.24 0.03 -0.22 -4.8 0.41 -0.7 -0.1 0.55 0.35 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 721.599 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.57 4 0.09 5 0.4 6 0.09 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 7 8 9 10 11 rings 6 6 12 13 14 15 16 rings 17 0 0 0 0 0 0 0 1 5