65096 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 16 8 8 8 8 8 8 7 7 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 1 1 1 2 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 20 21 21 21 22 22 22 2 5 6 7 19 18 21 20 38 13 14 26 15 20 31 11 12 14 13 16 15 23 24 17 25 27 28 18 29 19 30 19 22 32 33 34 35 36 37 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 36 37 38 -4.1924 -2.8876 -1.5361 3.1747 -5.4657 -4.1918 -4.2312 1.0181 3.6659 2.1723 0.9226 3.2508 0.2176 2.2014 4.2746 0.3216 -1.0634 -0.9594 -1.6394 3.1648 -0.7778 2.5602 3.7858 2.814 2.9568 0.7678 5.0285 4.786 0.8952 -1.5873 3.5843 -1.3863 0.1435 -0.5914 2.8424 1.4717 2.9085 -5.4253 0.2034 -0.184 -2.0674 -0.0784 -0.1406 1.634 -0.7224 2.6937 -1.2456 1.2412 0.648 0.6272 1.5802 2.4983 -0.1665 -0.5962 1.3291 -0.8611 0.0881 -1.1097 -2.9851 -2.3862 1.4076 -0.0352 3.2716 3.5335 -0.6034 0.4972 -1.2936 2.0713 -2.1408 -3.8882 -3.2877 -2.5984 -2.5134 -2.3247 -3.2603 -1.0142 0.0248 0.9442 -0.5665 1.8611 0.9867 -0.2198 -1.0924 0.3667 -0.0935 -0.8519 -0.5181 -1.6525 0.2465 -0.2935 -0.8241 -0.794 0.7508 -0.2961 0.4644 1.1939 -1.3505 1.7139 -2.2086 -2.4108 -0.3051 0.8702 -1.487 -0.1174 -1.3913 1.3445 -0.5663 -1.4663 -0.841 -2.3583 2.7628 1.6365 1.1571 1.4421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE4800000012 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.4457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340765958182570001 10064457 181 17459766997660466690 11578080 2 18042660902573129364 12553582 1 18336537257831660290 12592029 89 18411145718893670483 12670545 2 18408045091364886446 13140716 1 18199753711551647874 13538477 17 18340209690887096542 13583140 156 18041570255493198371 14178342 30 17908407405610129976 14573314 32 16298103177379890623 15375462 189 18260265248640985018 16752209 62 18341618061976397436 16945 1 18057629679141769540 17349148 13 17988923366643763143 18186145 218 18201722881638785293 20600515 1 17988913492408500328 20645477 70 18335431183135030124 23402539 116 17988928846753267733 23557571 272 16199876059813166169 23558518 356 17545039767659593484 23559900 14 17560809861347641452 2748010 2 17839193908660697933 34934 24 18270123547205250524 4072396 5 18269832021962401275 4340502 62 17531822358130342656 465052 167 18334870419594444627 484985 159 14788517417915363242 74978 22 18270683206717487124 8272917 22 17749398026723441866 8509985 295 18335698300252425893 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.42 8.31 2.68 1.45 7.4 0.44 0.19 0.46 0.54 -1.04 -0.12 -0.96 0.64 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 18 60 67 59 51 50 34 65 38 8 7 35 30 62 25 19 58 6 47 61 52 46 36 49 2 48 14 11 66 29 41 68 57 10 28 3 64 55 13 42 44 21 22 54 9 33 43 16 40 56 5 37 31 15 63 1 17 20 45 23 27 53 32 4 26 12 24 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.67 10 -0.18 12 0.18 13 -0.15 14 -0.3 15 0.3 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.27 20 0.57 21 0.28 22 0.06 25 0.15 26 0.27 29 0.15 3 -0.36 30 0.15 31 0.37 38 0.5 4 -0.57 5 -0.68 6 -0.65 7 -0.65 8 0.03 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 4 1 5 6 7 anion 5 8 10 11 13 14 rings 6 11 13 16 17 18 19 rings 22 0 0 0 0 0 0 0 1 2