3071 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 7 7 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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 10 24 9 11 25 4 5 20 21 6 10 7 11 8 12 9 13 14 15 22 23 16 26 17 27 18 28 19 29 18 30 19 31 32 33 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 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 23 24 25 26 27 28 29 30 31 32 33 -2.2633 2.26 -0.0017 -1.0777 1.1066 -2.2656 2.2621 -2.9916 2.9882 -1.1052 1.1018 -2.7943 2.7909 -4.225 4.2216 -4.0269 4.0236 -4.7295 4.7262 -0.425 0.4408 -0.4068 0.4005 -2.5439 2.5405 -2.2612 2.2576 -4.7727 4.7693 -4.4397 4.4363 -5.6852 5.6819 2.1103 -2.1084 0.001 0.6209 -0.6374 -0.0138 0.0158 0.9424 -0.9405 1.9259 -1.9239 -1.3142 1.3162 0.6623 -0.6604 -1.6089 1.6108 -0.6343 0.6363 -0.7604 0.751 2.741 -2.7359 2.9779 -2.9761 -2.0863 2.0882 1.4202 -1.4184 -2.61 2.612 -0.8849 0.8869 0.3524 0.3522 -1.5889 -0.789 -0.7651 -0.3296 -0.3296 0.3836 0.3835 -0.354 -0.3542 -0.4523 -0.4523 0.9826 0.9825 0.1416 0.1416 0.8475 0.8475 -2.2578 -2.2584 -0.4826 -0.4854 0.7881 0.788 -0.9995 -0.9994 1.5324 1.5323 0.0501 0.0501 1.3007 1.3008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.1721 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113908177646190720 10447042 23 18335974372361037487 11132069 177 18342459240048117973 12251169 10 18410573950796987743 12363563 72 15430038746712564655 12403814 3 18341609313597435893 12633257 1 18266741289964830313 12670545 2 10809336733280603768 13140716 1 18050287269092261898 13224815 77 18410575088958046397 13544653 18 18040998470744621743 13549 16 9223236242889602628 13693222 15 18259704497183175141 14081887 123 18342737420869308729 14178342 30 18188773816648677460 14223421 5 18338517421921505318 14289901 80 18410855434358358411 14341114 176 18411421674694682074 14341114 328 18341898518966536456 14787075 74 18266457787758280739 14849402 71 18266735965351050416 15099037 51 9367358028177734217 15210252 30 13830131702525645530 17349148 13 17385448742842616846 17492 89 18336825286428000155 17870717 6 11963667768527835225 1798214 20 11314025773232972000 1813 80 17240492394296461765 19050596 39 18410293609691649529 19862831 5 9223231849148627892 20261772 1 18343300409430183678 21065198 48 18410856542459920545 21065199 12 18338517434790576251 21069387 34 14851606582977127917 21756936 100 18059003021316372932 21864079 5 15769768027016480849 22646028 28 15719396117993034491 22854114 59 18408319995226250300 23559900 14 18127415544469962527 25 1 12607409901083427972 251288 83 17894632560844399042 26918003 58 17967248715431984251 2838139 119 14115847349956042179 3797600 57 18131635603488908976 392239 28 18339081621731580626 5104073 3 18338798918357222249 5283173 99 17896583030443736589 5312544 6 17900828454727649828 5374978 207 18409733950047251825 6442390 28 18271528701622490078 7064713 232 18272371966499553809 7097593 13 18047470019723157250 90316 7 18263654987202771141 9709674 26 18335709316606533739 9882013 296 18410574002331320337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 381.05 9.74 2.07 1.07 0.04 0 0.1 0.01 -4.07 0 -0.05 0 0 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 6 5 8 13 12 3 7 14 2 9 4 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 0.03 10 -0.3 11 -0.3 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 22 0.15 23 0.15 24 0.27 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.18 5 -0.18 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 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 4 6 8 10 rings 5 2 5 7 9 11 rings 6 6 8 12 14 16 18 rings 6 7 9 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 1