776830 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 11 29 17 30 17 5 6 7 8 12 9 13 10 11 9 18 19 14 20 15 21 22 23 24 25 26 16 17 16 27 28 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 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 29 30 1.0063 -4.4861 -3.1853 1.5108 2.2612 2.2635 0.2162 3.4902 3.4918 -0.854 -0.0234 1.7422 1.7475 -2.1639 -1.3332 -2.4034 -3.2805 4.2993 4.3024 -0.6625 2.4922 0.8529 1.4867 2.4991 1.4919 0.8588 -1.5344 -3.4067 0.644 -5.2322 -2.5736 0.4092 2.2732 0.1866 0.4714 0.4723 -0.3053 0.939 0.9394 0.5893 -1.6794 0.2739 0.2759 0.1098 -2.159 -1.2644 1.0416 1.2466 1.2475 1.6606 0.5599 0.8873 -0.7757 0.562 -0.7735 0.8897 -3.227 -1.6809 -3.4762 1.0461 -0.0003 0.0008 -0.0003 -0.0004 1.1202 -1.1191 -0.0015 0.7104 -0.7064 -0.0016 -0.0006 2.4915 -2.4914 -0.001 -0.0002 -0.0004 0.0002 1.3582 -1.3522 -0.0017 3.2368 2.6687 2.669 -3.2349 -2.6701 -2.6701 0.0004 0.0002 0.0003 0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BDA7E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.2967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341050705861823225 11471102 22 14707201149796515212 11582403 64 16482417605430314200 11640471 11 17749961071171581164 11725454 13 16986554707773108488 12138202 97 17846218916194712254 12236239 1 17676483999338032604 124424 183 17703792531182716674 13294875 104 17987503849856314642 13464514 151 17773609225596314672 13538477 17 17896315985823475011 13764800 53 18410018762282026123 13965767 371 17968369035834074372 14817 1 12310924413200330858 15775835 57 18041279954063606844 16752209 62 18192141810044218795 16945 1 18266458896018507879 17357990 137 17749401402731111364 18186145 218 17988939854632952216 19422 9 17749386031164653426 20233049 118 18335419071396275320 20510252 161 18198064874792531499 20645477 70 16558762199869167244 21524375 3 18410289186213172147 22149856 69 18119821206265558905 23402539 116 18272644688596834724 23419403 2 12532240465932651226 23526113 38 17632026298751170810 23557571 272 18057896937533832007 23559900 14 18201727267306549876 25 1 17703518717821033193 2748010 2 18337681806513031999 276578 36 18410858728672250699 298252 57 18115608044224091364 474 4 16735803535033945884 53812653 166 18273212010589320227 7364860 26 18127691534805240382 77492 1 17604422032981069378 81228 2 17767964595024745075 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 327.26 6.16 1.94 1.6 2.79 0.91 0 -3.24 0 1.34 0 -1.89 -0.26 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 711.011 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 -0.15 11 0.08 12 0.18 13 0.18 14 0.09 15 -0.15 16 -0.15 17 0.63 18 0.15 19 0.15 2 -0.65 20 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 30 0.5 4 0.33 5 -0.33 6 -0.33 7 -0.02 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 17 anion 5 4 5 6 8 9 rings 6 7 10 11 14 15 16 rings 17 0 0 0 0 0 0 0 1 4