61655002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 8 14 7 16 17 7 8 9 10 11 12 18 13 19 14 20 14 21 15 22 16 17 1 1 1 2 1 3 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 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 2.9612 -1.2246 -5.3421 0.8711 5.5397 -1.2218 0.2221 -1.8982 -1.9375 0.8567 -3.2901 -3.3293 2.2471 -4.0056 2.9501 2.2217 4.3794 -1.4297 0.3048 -3.8167 -3.8868 2.7669 2.0948 1.7531 -0.0426 0.7434 -0.3655 -0.2427 -0.3171 0.8042 -1.2218 -1.4097 0.8717 -1.1544 -1.4141 -0.1076 -0.341 0.7037 -0.3545 -2.0431 -2.2434 1.6865 -1.9158 -2.2606 -1.1535 1.2641 -0.2149 -0.4983 0.142 -0.0297 0.0326 0.597 -0.7189 0.6009 0.5344 -0.7813 0.6265 -0.1546 0.0903 -0.4555 0.1189 -1.2193 1.023 1.0222 -1.3187 1.0684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03ACC7DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.6995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18408317791950316394 11471102 20 18040716974403811878 11578080 2 18123999473670387057 12236239 1 18411698781425888967 13288520 33 17989205936494424798 13760787 5 18410576219209678461 13862211 1 18114176394602554418 14115302 16 18341331175245720894 15342168 16 17460044099901443732 15536298 74 18341048614201589916 16945 1 17967814933934710538 17802600 8 18408038507243688812 17862501 102 18412259519824535418 1813 80 18043539317958428398 18186145 218 17968368039321955598 18522853 276 18342455941513319008 192875 21 18407762547179208984 200 152 18410289211903718187 20279233 1 15864076437897561155 20510252 161 17560523885229159809 20612939 158 18113340847047862276 21267235 1 18411989065491507871 2255824 54 18187366536776702362 2297311 6 17561091297579696064 23175994 123 16153711990094050646 23402539 116 17846771910492900247 23402655 69 18334852771378393133 23557571 272 17132120108762857280 23559900 14 18131063892203195408 26918003 58 18113902667287598091 34797466 226 17060063692052558652 3545911 37 18413107247078375494 474 4 18114465681618309180 5104073 3 18263083360871456993 537710 114 18343022207471740601 57096353 35 18340767169030947695 67856867 119 18269269243871637796 77492 1 18411700984817919391 9971528 1 18409166602622209052 9981440 41 17473539635055776200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.21 9.29 1.63 0.94 0.72 0.46 0.01 -0.23 -0.62 0.79 -0.09 -0.21 0.19 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 708.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.19 15 0.07 16 0.49 17 0.48 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 3 -0.19 4 -0.62 5 -0.56 7 0.31 8 0.19 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 acceptor 1 5 acceptor 6 4 7 10 13 15 16 rings 6 6 8 9 11 12 14 rings 17 0 0 0 0 0 0 0 1 1