20980738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 7 14 18 14 15 22 11 23 24 7 8 9 10 12 16 13 17 15 19 12 13 20 21 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 -3.235 -3.4049 -1.2774 -3.3458 5.0606 0.8609 -0.6144 1.5709 1.5458 -1.2876 3.6503 2.9655 2.9404 -2.6591 -2.7703 1.0555 1.0092 -0.7225 -0.7963 3.5075 3.4626 -4.3609 5.5758 5.5576 -2.3179 2.2239 -1.1281 -0.0515 -0.0276 0.0376 0.06 0.8129 -0.7592 1.201 -0.0055 0.7914 -0.7808 -1.2462 1.1901 1.4365 -1.3673 -1.9652 2.1516 1.399 -1.4053 -0.0964 0.5338 -0.6058 -0.4152 0.4031 -0.208 -0.0063 0.004 0.0023 0.0015 -0.9146 0.9198 0.2127 0.0036 -0.9139 0.9204 -0.2239 0.2147 -1.6412 1.6441 -0.3631 0.3906 -1.6343 1.6408 -0.0108 -0.661 0.6684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0140240200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.7705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411138060460969094 11578080 2 17826476046784043348 12236239 1 18186801378671760872 124424 183 17060052602008767346 12500047 106 18272082751865103545 13296908 3 16988846089847085470 13538477 17 18409163286037239257 13760787 19 18408886204991368578 13760787 5 16877664552832273422 14144814 61 18260547805495643632 15279307 12 18334857173678050339 15669948 3 18412822495336841759 15775835 57 18334299725424656768 16752209 62 18342162389389590199 16945 1 18343584040738751213 1741750 31 18129105528665705705 18186145 218 17022623083047586250 18522853 266 18341896251271400278 19026448 4 17847061086746866384 19422 9 18334013904173047118 200 152 18114175384472680935 20279233 1 16773798090864277532 20645477 56 18270967851749697473 20645477 70 15502638383204212922 21267235 1 18334867129238032498 22445834 79 18186798045824768131 23402539 116 18341325660586769494 23402655 69 17967809418906591420 23557571 272 18060704987247071080 23559900 14 18059576824651943358 23598291 2 18187374258832385204 474 4 17604718922785927084 5104073 3 18408321086406517704 57096353 35 18116156743170186814 573450 72 18409157797369663610 633830 44 17531546316614354534 77492 1 18186519908121892804 77779 3 18413108360065391546 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.01 7.72 1.7 0.86 3.3 0.12 0 0.01 -0.01 -2.19 0.03 0.37 0 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 610.546 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.69 15 0.62 16 0.15 17 0.15 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.37 23 0.4 24 0.4 3 -0.54 4 -0.49 5 -0.9 6 0.03 7 0.08 8 -0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 3 4 7 10 14 15 rings 6 6 8 9 11 12 13 rings 15 0 0 0 0 0 0 0 1 9