22416235 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 16 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 4 6 13 7 7 8 6 7 9 10 11 12 13 18 14 19 15 20 16 21 14 22 17 23 17 24 25 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 0.0142 5.0742 -0.0739 -0.7494 1.5575 1.6197 0.1739 -2.1315 2.7081 2.843 -2.7266 -2.9253 3.9436 4.0108 -4.1153 -4.314 -4.9089 2.6612 2.905 -2.1504 -2.507 4.9797 -4.5796 -4.9326 -5.9903 -1.7905 1.1359 1.9924 -0.2455 0.296 -1.079 0.8054 -0.1158 1.0668 -1.7259 1.0607 -1.1622 0.4231 -0.9655 1.191 -1.0318 0.1448 2.1413 -2.8003 1.8833 -2.0862 -1.4531 2.1033 -1.8439 0.2459 -0.2344 0.1558 0.2616 -0.0334 0.0418 -0.1385 0.1059 -0.0182 0.1441 -0.2219 -0.4738 0.4519 0.0612 -0.1208 -0.4591 0.4665 0.011 0.2847 -0.3628 -0.8851 0.84 -0.1836 -0.822 0.8375 0.0216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01560B6B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.0821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408601435938343621 11132069 177 18335139795458157191 11471102 20 18413669097815301854 11615757 297 17847064389154860563 12032990 46 18411142415541320359 12236239 1 17275387599401788683 13140716 1 18125149696456256736 13214271 11 18410008853766217327 13296908 3 18410575063378295919 13675066 3 18410292535955119787 14252887 29 17989216923126321590 15196674 1 18410855438658632559 15219456 202 18409730642848626359 15375358 24 18408886230587274387 15536298 74 18342458119114569998 18186145 218 17895191065121748551 18522853 276 18412827984378899105 200 152 17988920077089171991 20279233 1 18334863813813326395 20645477 70 18272369720158220918 21267235 1 18411709754993782526 221490 88 18263651821479116387 22485316 2 18409729556105914339 22854114 59 18412546522049713459 23402539 116 18342450465266525414 23402655 69 18272931613448960158 23557571 272 17603582989397215557 23559900 14 18337388219681067218 26918003 58 18408319969303556866 2871803 45 18336546023358706086 296302 2 18411419513904021935 33824 294 18410292489148803690 34934 24 18411975875467593770 3545911 37 18410294713498244597 4214541 1 18408604730209921061 5104073 3 18409449146159560329 537710 114 18413112775017725092 542803 24 16845857884210291003 69090 78 18342173388516044063 77779 3 18408605846690278535 8809292 202 18260554428768036307 9709674 26 18408611369971300619 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335.58 9.76 1.8 0.67 1.28 0.12 -0.01 -0.83 0.19 -0.37 -0.02 0.17 0.03 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 733.549 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.09 10 -0.15 11 -0.15 12 -0.15 13 0.19 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.19 5 0.09 6 0.1 7 0.54 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 5 1 4 5 6 7 rings 6 5 6 9 10 13 14 rings 6 8 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 1