70038358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 9 5 14 15 5 6 7 8 10 17 11 18 9 16 12 13 19 13 20 14 15 21 22 1 2 1 3 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 2.8574 0.2955 5.0514 -1.6784 -0.2324 -2.3543 -2.3966 0.5217 1.9067 -3.7485 -3.7906 2.4871 -4.4665 1.645 3.9024 0.0493 -1.8139 -1.8873 -4.275 -4.3499 -5.5519 2.0334 2.3137 -1.3018 -0.6671 -0.0461 -0.0942 0.8169 -0.8626 1.0333 0.9138 0.8634 -0.8162 -0.3123 0.0469 -1.3796 -0.5081 1.9813 1.4577 -1.5391 1.5345 -1.4512 0.083 -2.3641 0.5804 -0.3257 -0.1627 -0.013 -0.0247 -0.8756 0.8606 0.2579 0.2296 -0.8646 0.8716 -0.0757 0.009 -0.3435 -0.1237 0.4996 -1.5683 1.543 -1.537 1.5523 0.0176 -0.5891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CB35600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.1617 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 10608611 8 18335415768756159909 11401426 45 18201994417818267878 11471102 20 18343018904478294604 11615757 297 18131635594909452299 12032990 46 18408889537664320624 12236239 1 16774077362913109711 12403259 415 18260824908507214741 124424 183 18333731299334990619 12500047 106 17894345566745360643 12507560 40 18334856168497343289 12916754 54 18200590418953186631 13296908 3 18261392282044621393 13760787 19 17385723569510809378 13862211 1 18271522005879238950 13922767 16 18342454846407421824 14252887 29 17846223211594732598 14911166 2 18342178852099098902 15219456 202 18335982055740713225 15242439 84 18260825982101027341 15309172 13 18131073740347122095 15653759 3 18040151829231576297 16945 1 18202005408607923366 18175812 5 18334294292412021965 18186145 218 18059862812964224148 200 152 17989483013920327567 20201158 50 18409731729470168427 20279233 1 18335144176509610351 20645477 70 18272368676459692118 22854114 111 18342175604507905784 23175994 123 18342745087154089568 23402539 116 17312819368625425655 23402655 69 18269546157619116549 23557571 272 17603866668045524941 23559900 14 17894628124148651866 2748010 2 18197219359204456558 474 4 16556475340031885688 5104073 3 18410014377088756009 69090 78 18410289242427743471 77492 1 16774079574810672153 8809292 202 18187370960287108003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.6 8.74 1.59 0.86 0.39 0.59 0.02 -0.41 -0.05 1.19 0.14 -0.52 0.05 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 645.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.5 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 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 0.07 13 -0.15 14 0.16 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 0.18 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 2 acceptor 1 3 acceptor 6 2 5 8 9 12 14 rings 6 4 6 7 10 11 13 rings 15 0 0 0 0 0 0 0 1 1