38240 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 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 15 11 16 12 25 26 6 7 8 12 17 18 11 19 10 20 10 11 21 22 14 23 24 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 2.3825 1.0088 1.023 -5.4263 -1.6963 -3.1609 -1.0078 -1.015 1.0437 0.3551 0.3621 -3.9962 3.2582 4.6905 1.0813 1.0973 -3.4163 -3.4197 -1.5342 -1.547 -3.7689 -3.7481 3.0822 3.0728 -5.6484 -5.669 5.3912 4.8796 4.8895 0.0777 1.6104 1.6361 1.6209 0.0945 1.6583 -0.0062 -2.3975 2.3919 -0.0085 0.0056 0.0105 1.2115 -1.2045 -0.0027 -1.2087 1.2074 0.0131 -0.0079 0.0032 -2.9628 2.9555 0.8846 -0.8633 2.1578 -2.1475 0.9019 -0.8581 -0.9037 0.8783 -0.8311 0.7953 0.0019 0.8878 -0.8715 -3.1735 -2.2897 -3.9029 2.2783 3.1724 3.892 0.2639 -0.0005 0.0018 0.2008 -0.519 -0.7996 -0.3876 -0.3879 0.0059 -0.1255 -0.1253 0.4886 -0.8611 -0.3712 1.3068 1.3098 -1.4137 -1.4126 -0.4875 -0.4883 1.0883 1.1058 -1.4676 -1.4789 -0.359 -0.3775 -1.2108 0.2459 0.2569 1.6897 1.9889 1.2432 1.992 1.6914 1.248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000956000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.5499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260267465049591305 108231 29 18412829109760576920 11471102 20 18410853265853593429 11680986 33 18051692436705724352 13140716 1 18266169724565475867 13380536 305 18338234976366847908 13862211 1 18410851053602908334 14790565 3 18410303513897738668 14911166 2 18411981377251836284 15048467 5 15841550782282165776 15375462 189 18410849932879999599 15490181 8 17546150265666149524 16945 1 18338780274136278733 18186145 218 18340194302051014509 187816 3 18410864256917451588 193761 8 17762617291999934884 19784866 9 18259985937831847834 20344682 1 17385726897857061495 20511035 2 17908149020430194452 20588541 1 18334017185369844775 20645476 183 17677061256059872742 20645477 70 18191293898101744351 21041028 32 18124030126845989395 21501502 16 18048030775169550509 2334 1 17905599252859743701 23402539 116 18202277001128591486 23419403 2 16084506640698682948 23558518 356 17906163310709486294 23559900 14 18340487863930709964 2748010 2 18047744090244483687 3250762 1 17762623193474838658 537710 114 18408046199735539180 53812653 166 18410008866297691059 568465 68 18044404757414102851 58807428 26 18122598785955228288 81228 2 18128560201316676976 9999458 23 18335421313474264021 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.68 6.97 2.71 0.99 4.81 0.02 0.21 -0.01 -0.69 -1.71 1.45 -0.21 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.239 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 3 4 5 6 2 10 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 0.08 11 0.08 12 0.27 13 0.28 15 0.28 16 0.28 19 0.15 2 -0.36 20 0.15 25 0.36 26 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 1