3830 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 12 12 13 14 14 15 16 10 16 7 9 19 8 13 20 9 15 11 13 11 15 10 17 18 9 11 12 14 21 22 16 23 24 25 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 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 3.2008 0.559 -1.8516 -1.1359 -3.9752 -3.5132 1.6426 -1.8064 -0.7906 2.9812 -3.1368 4.0188 -3.1713 4.9906 -2.4572 4.4453 1.5705 1.5954 0.7585 -1.0592 4.0909 -3.4756 5.9664 -2.6988 4.7955 0.5289 -0.1078 1.8025 -1.794 1.1333 -1.2463 -1.0447 0.4419 -0.492 -0.3575 0.05 -0.4631 2.17 0.4436 -2.0867 1.022 -1.7484 -1.6294 0.8826 2.4271 -1.1009 3.204 0.6498 -3.1402 1.7615 0.9152 -0.0692 -0.1703 0.1099 -0.0651 0.1207 -0.0173 -0.0591 -0.0058 -0.0697 0.0045 -0.9284 -0.1696 -0.4417 0.1652 0.6808 -0.8555 0.9096 -0.1588 -0.2404 -1.7973 -0.2475 -0.8572 0.258 1.3859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.7958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18187642492546364661 10498660 4 18409727339997975524 10608611 8 18342454846391565040 10646746 165 18411418406372178308 10680689 15 18410301336517468522 11132069 177 18334013878155284756 12173636 292 18337667521156036375 12390115 104 18127988412204678617 12500047 106 18411698777305176974 13081056 2 18272090521861842656 13897977 58 18333455356307844788 1741750 31 18340205180944504499 17834072 32 18265051340910092509 18186145 218 18060427902133099434 1986462 14 18412548712599046574 200 152 15841552951098329242 20510252 161 18341897376916699011 20645477 56 18410016502976357725 20645477 70 17131843027970304942 21065201 7 18409730668929880938 22943178 12 18202005434583715406 2297311 6 18340502147889480774 23402539 116 18340199791372887183 23402655 69 17775287153850545468 23557571 272 18343031011679807502 23559900 14 18342740664002471558 2838139 119 16009848582176649167 3268164 11 18410565214970794527 3545911 37 18411422786980324956 4028521 119 18341891853188050204 4214541 1 18410575072258211974 474 4 17240772817270039100 5104073 3 18409449154960803314 5281201 14 18130797771797838988 573450 72 18187915184409881226 77779 3 18410858763512056318 9709674 26 18413113857307682198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.5 9.86 1.92 0.74 8.37 0.07 0 2.64 -0.31 -2.31 0.03 0.58 0.04 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 661.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 23 17 19 5 30 11 22 24 2 20 18 14 9 26 32 6 12 27 16 25 7 4 15 10 3 29 13 8 31 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.28 10 -0.04 11 0.48 12 -0.15 13 0.04 14 -0.15 15 0.47 16 -0.01 19 0.4 2 -0.87 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.03 4 -0.62 5 -0.57 6 -0.57 7 0.55 8 -0.15 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 3 2 4 9 cation 3 3 5 13 cation 3 4 6 15 cation 5 1 10 12 14 16 rings 5 3 5 8 11 13 rings 6 4 6 8 9 11 15 rings 16 0 0 0 0 0 0 0 1 8