7543 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 17 17 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 12 13 16 26 27 17 28 29 6 7 18 19 8 10 9 11 12 20 13 21 14 22 15 23 16 17 16 24 17 25 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 26 27 28 29 -3.6989 3.6955 -4.7752 4.7718 -0.0011 -1.2512 1.2696 -1.8368 1.8344 -1.8353 1.8335 -3.0063 3.0038 -3.0045 3.0028 -3.59 3.5881 0.0044 0.0044 -1.3801 1.3744 -1.3903 1.3857 -3.4489 3.447 -5.2117 -5.1826 5.2107 5.1823 2.4922 2.4929 -0.0283 -0.0273 -0.7174 -0.5278 -0.5246 0.7352 0.7354 -1.6143 -1.6142 0.9116 0.912 -1.438 -1.4377 -0.175 -0.1747 -0.0353 -1.7167 1.5808 1.5778 -2.604 -2.6016 -2.2938 -2.2934 0.8808 -0.8272 0.8809 -0.8272 -0.0644 -0.0653 -1.3885 -1.3899 1.6369 0.8463 0.8339 0.7581 0.7584 0.1949 0.1957 0.0185 0.0187 -0.5446 -0.5438 -0.6328 -0.6322 2.4987 2.0944 1.2676 1.2686 0.2558 0.2592 -1.0467 -1.0461 -1.4651 -1.8559 -1.4627 -1.8529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D7700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.3393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18040987445526857709 11543360 7 18272086132025516487 11715629 250 18333443253100573489 12173636 292 18409161108947840711 12346177 29 12679187068338250491 12363563 72 14979953649039891450 12553582 1 12103563112591396737 12670546 177 18273497887701774501 12707595 3 15841545275648938707 12892183 10 11097858509998974846 13296908 3 14836401419512809395 13464514 151 18260556584836090810 13675066 3 12468636149306723074 13705890 14 17418097633092157482 14123260 362 17530971288732783879 14250199 8 18410016558563175152 14251764 38 18263644133752101996 15239191 94 13901913322985683318 17804303 29 9366805020978671049 1813 80 13686304607617064522 18186145 218 17676771985057961282 193927 3 13470404539115907543 19862831 5 18202283597618167603 200 152 17346883351113298970 20361792 2 14764626425843650643 20645477 70 17203613687821828118 20671657 53 15985104123842119138 20871999 31 18272086080955264393 21713013 43 17704069629239794767 21864079 5 18260825947820962561 22079108 93 17531259327100291089 221357 26 18343019991073553965 22393880 68 18344150293553905926 22646028 28 13183017427847014487 231179 274 17167859768630680102 23402539 116 18259987059514507980 23402655 69 18339647732976272336 23557571 272 17971475349508388763 23559900 14 17988075591919014226 25 1 18114189588124688514 26918003 58 9799403391508278795 3082319 5 18342738507211327755 4028521 119 18186515510239009685 4280585 95 17339863876231263078 4371632 12 12387008651370272696 474 4 17531251685614810972 5161694 15 17988925530964512317 5281201 14 18342746212540834436 59027123 10 18343023285144528628 633830 44 17823422587171308923 7832392 63 18409167671172702089 90316 7 9223232992296334771 93112 12 18341896294236799930 9981440 41 18044085989668858608 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 343.63 9.17 2.21 1.19 0.03 1.17 -0.06 2.89 4.3 0 0.04 0 -0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 721.01 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 8 10 11 5 6 9 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.1 17 0.1 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.9 4 -0.9 5 0.29 6 -0.14 7 -0.14 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 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 1