992636 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 31 32 33 34 35 36 37 38 39 40 41 17 16 9 8 8 7 7 6 6 6 6 6 6 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 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 24 24 25 25 26 27 27 27 19 12 16 20 11 23 27 10 11 15 12 15 9 11 12 13 16 14 28 29 17 18 19 20 30 31 21 32 22 33 24 25 23 34 23 35 26 36 26 37 38 39 40 41 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 -5.3309 0.7392 -1.4036 0.1311 5.6117 -1.7443 -1.6229 0.3536 1.7309 -2.6076 -0.389 -0.3083 2.7311 -3.2525 -2.2751 2.0733 3.483 2.9426 -4.482 -2.5878 4.452 3.9116 4.6662 -5.0522 -3.1582 -4.3903 5.7784 -3.3538 -2.0186 -3.3245 3.0402 3.3274 2.3612 5.0365 4.0257 -6.0117 -2.6426 -4.8342 4.8731 6.5698 6.1168 0.8091 3.9741 -2.4198 -0.4325 -2.2208 0.9552 3.1385 1.6923 1.7238 -0.0201 0.6272 2.8555 0.7072 -0.945 2.181 2.9102 0.6936 -0.2585 -0.6422 -2.1219 -0.2912 -1.2434 -1.2599 -1.524 -3.0036 -2.7048 -3.18 0.5023 -0.6028 2.343 3.2154 1.4407 -0.2594 -0.299 -1.965 -1.3057 -3.9228 -3.3915 -3.7795 -3.8673 -2.7093 0.3187 -1.1084 0.7248 0.9918 0.4067 0.8488 -0.1459 -0.0033 -0.3635 1.4961 0.6543 -0.3512 -0.165 0.5047 0.4406 -0.9739 1.0074 -1.1463 -0.0724 0.172 1.1996 -0.9541 0.219 -0.9907 -0.7461 -1.3274 -0.6362 2.1052 2.2161 0.6982 -1.3516 1.782 -2.0654 2.1156 -1.7558 -1.4528 -1.0082 -2.0422 -0.7802 -0.3197 -1.5655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F257C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18192135011706919957 10622 236 18057873843970267215 10693767 8 18055898030592388551 10906281 52 17825395330312968984 11069576 57 18051123993293816990 11135609 201 8790588304706986310 11135926 11 18046633579306352180 116883 192 18410295834527329236 12107183 9 18340776962005099969 12422481 6 17917714569554588671 12553582 1 18263100918908700482 13583140 156 15410610337600468346 13692114 37 17398361171393158853 14114206 34 17168431450358525000 14117953 113 18268714913874804141 1454969 45 18265331884680675140 14848178 5 18272363213330070999 14866123 147 18268433443272097155 14910302 57 18200018556768624714 15052358 14 18189042136826285181 15420108 30 17692820289748477169 16628084 112 17680708116706318979 17349148 13 18130232652543061031 17492 89 18193562387667809059 17818456 19 18200889408859739553 19141452 34 18271531909778171153 20626108 58 18269827786718660587 23536364 44 18116413896074115605 23559900 14 18342735251684282848 3004659 81 18337389469199721157 3459 83 18412538834775587605 397830 11 18199731576651753706 4017518 198 17838901434541780717 4280585 95 18409158913971638890 437795 139 16126378277863582351 463206 1 18260550026026047218 5080951 261 17973698334766286508 5081480 168 16443348710310771967 56633871 153 18341621408141276827 613672 6 18260264187768375682 9709674 26 18192153904645231051 9981440 41 17110721722537813273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.39 11.82 4.52 1.23 3.18 1.45 0 -11.95 -0.81 0.95 -1.8 0.01 -0.07 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 16 13 7 20 12 19 15 8 21 11 10 22 9 5 23 18 4 14 1 17 3 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.18 10 0.44 11 0.72 12 0.17 13 0.05 14 -0.14 15 0.45 16 -0.11 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 0.19 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.19 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.36 6 -0.42 7 -0.58 8 -0.09 9 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 4 acceptor 1 5 acceptor 5 2 8 9 12 16 rings 6 13 17 18 21 22 23 rings 6 14 19 20 24 25 26 rings 6 6 7 8 11 12 15 rings 27 0 0 0 0 0 0 0 1 1