73812 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 8 8 7 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 13 14 14 15 9 10 4 9 10 5 16 17 8 18 19 7 9 11 10 12 13 20 21 14 22 15 23 24 25 26 15 27 28 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 -0.2768 -0.1697 -0.6389 -2.0457 -2.9496 1.4407 1.4716 -4.436 0.0786 0.1296 2.5624 2.6259 -5.3113 3.7439 3.7754 -2.2453 -2.2559 -2.7292 -2.7193 -4.6561 -4.6836 2.5385 2.6504 -5.1354 -6.3688 -5.1097 4.6526 4.7079 2.2733 -2.3577 -0.0531 -0.0915 -0.0112 0.6973 -0.6891 -0.0238 1.1137 -1.1792 1.458 -1.388 0.1179 0.7713 -0.6379 -1.0202 0.752 -0.8496 0.9034 0.7978 -0.9586 2.5411 -2.4711 -0.704 0.1043 1.0611 1.3295 -1.1461 0.4772 0.3824 0.5375 0.8845 -0.3412 0.046 0.0179 0.0226 0.3775 0.3312 -0.2122 -0.27 -1.2131 -0.5057 -0.5345 1.4309 1.5521 -1.0141 -0.9025 0.7142 0.5384 -0.1908 -0.2926 -1.9144 -0.9317 -1.7309 -0.7155 -0.766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001205400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.8851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18192447289634896804 11401426 45 18413103983071769328 11471102 20 18410013238706215292 12236239 1 17703798007371475393 12730499 353 18040716936181902323 13380535 76 18411989082977384146 13571099 22 18410299116061269110 14251717 144 18412544301583263407 14576447 43 18131061667225630287 14911166 2 18410301315279788086 14993402 34 18131354124180275151 15848700 24 18343581828472157532 16945 1 18339098037729510114 18186145 218 18333735706192852431 200 152 18131351882012226104 20645477 70 18411421683105684319 21501502 16 18194691358423118136 21637258 2 15554165874537302788 221357 26 18338505379799149813 221490 88 18123471837385966219 22713019 99 18272377455541766990 231179 274 17458619017205020117 2334 1 17907591572646234178 23402539 116 18201438047422343796 23402655 69 18411415094989375037 23559900 14 18341337794755817952 25 1 18334010584369036187 2748010 2 17980496864353006344 2871803 45 18410290277171704317 3060560 45 18409161108589222663 3286 77 16917065517147570554 34934 24 18339357582597919602 4047638 21 17603303747893032489 4072396 5 18262221271236688882 4990 188 18273500069819590935 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 8.15 1.75 0.86 9.2 0.05 -0.08 -0.29 -3.37 -0.98 0.21 0.52 -0.02 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 623.511 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 3 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.54 11 -0.15 12 -0.15 14 -0.15 15 -0.15 2 -0.57 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.42 4 0.3 6 0.09 7 0.09 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 5 3 6 7 9 10 rings 6 6 7 11 12 14 15 rings 15 0 0 0 0 0 0 0 1 1