70679965 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 9 4 8 9 6 10 13 5 6 18 7 19 20 21 22 8 11 12 10 14 16 23 17 24 15 25 15 26 27 17 28 29 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 4 2 5 6 18 3 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 -0.5848 0.1745 -2.4193 -0.1298 1.1559 -1.3608 2.1744 1.5665 -0.8026 -2.1502 3.5509 2.3191 -3.763 -3.3745 -4.3865 4.3209 3.7093 -0.3443 1.11 1.372 -1.1735 -1.7188 4.0232 1.8725 -4.1676 -3.5249 -5.4551 5.403 4.3255 2.3467 0.1491 -0.7481 -1.2727 -2.0607 -1.7318 -0.9604 0.2991 1.1394 0.5918 -1.0919 1.4548 -0.9777 1.2277 0.239 0.0667 1.3292 -1.3125 -2.5723 -2.7845 -1.7865 -2.7022 -2.0683 2.4409 -1.9719 2.2893 0.3984 -0.0083 2.2197 0.026 0.1346 -0.1636 0.4278 0.13 -0.3436 0.0752 0.0416 0.0712 0.0251 -0.0071 -0.0844 -0.1724 0.1177 0.0012 -0.1194 -0.1599 1.5063 -0.8371 0.9214 -1.422 0.0142 0.0056 -0.1196 -0.3056 0.2589 0.0354 -0.1847 -0.2538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367D9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.2194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.736 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410846668377956515 10411042 1 16249128387364802583 10608611 8 18409727352634762660 10616163 171 18341333383081048455 10967382 1 18410573989689167482 11132069 177 18412537730256900928 11471102 20 18409726253170412878 11806522 49 18338513166136591391 13140716 1 18337666524813515370 13221675 6 18411417293406118310 13380535 76 18409168822487694522 15196674 1 18410575088958046215 15442244 35 18194401078874304858 15536298 74 18342176661328115598 15775835 57 18411703183614282606 16945 1 18338229345643578306 17802600 8 18409725145369615200 18186145 218 18259981565634294430 19591789 44 18411418448910946755 200 152 18131067129959553440 20510252 161 18200876179880179441 20645477 70 18340485573611003887 21267235 1 18410865360043980119 21501502 16 18267022752130485322 22854114 111 18261111859445602994 231179 274 17676757708760632287 2334 1 18266458904634595426 23402539 116 18342730832310446350 23402655 69 18413106138966107908 23463225 33 18409166597388283750 23559900 14 18272088323366244248 25 1 18335137592134899954 2748010 2 18266464402308804834 2871803 45 18336260167567932287 335352 9 18266458698428621366 34934 24 18411693309473926103 4028521 119 18334570226949544557 4340502 62 16877947118561931307 474 4 17604716706561443372 4990 188 18060146427071811086 5104073 3 18410573976593211514 528886 8 18411414037900016418 537710 114 18410859884060859061 57096353 35 18411698824248870951 69090 78 18342454858986537534 7364860 26 18269274569499118702 77779 3 18411702088397622143 8809292 202 18260833725689990691 9709674 26 18412550907190704518 9981440 41 17470165221127615536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.02 7.72 2.05 0.63 0.6 0.04 0 0.79 0.4 -0.23 0 0 -0.04 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 756.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.3 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.24 11 -0.15 12 -0.15 13 -0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.48 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 4 0.3 5 0.14 6 0.26 7 -0.14 8 0.12 9 0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 cation 5 2 4 5 7 8 rings 5 3 10 13 14 15 rings 6 2 3 4 6 9 10 rings 6 7 8 11 12 16 17 rings 17 1 0 1 0 0 0 0 1 1