66424911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 11 6 15 16 6 7 8 10 9 17 11 18 12 16 13 19 12 20 14 21 15 22 1 1 2 1 3 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 3.9315 -2.761 1.848 -3.8366 -0.2041 1.2322 -0.991 -0.802 -2.3756 1.8926 -2.1867 -2.9735 3.2739 3.9432 3.1909 -3.1819 -0.5281 -0.2069 1.3667 -4.0516 3.8277 5.0206 -1.8319 2.802 -0.6005 -2.7954 0.3618 0.285 -0.7698 1.5684 -0.6949 1.0749 1.6432 0.5116 0.9482 0.0479 -0.6963 -1.8541 -1.7124 2.4612 1.7731 0.5862 1.549 -0.0585 -1.5235 -0.7993 -0.5949 0.5277 0.0633 0.2202 0.2772 -0.3006 0.1274 1.1472 -0.4507 -0.2366 1.244 0.4225 -0.4721 0.3483 0.5655 -0.477 1.7906 -0.3571 1.9592 0.4909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F5904F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.2833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341884186956529976 10922523 26 18343298167441249004 11543360 7 18115608001480153670 11796584 16 18191868912713446550 12032990 46 18339928211330698803 12363563 72 18043536233850240867 12500047 106 18191017907001321636 12623949 98 17630348529796697135 13296908 3 18272653437323741222 13544592 145 18270121184413756621 14178342 30 18115292406750428530 14252887 29 18196659703106317075 15219456 202 18201715150449537608 15653759 3 18411702079971230984 15885798 251 18189902092411043075 16945 1 18260822675176844725 17844478 74 18342737463523660409 18186145 218 18198058080202111856 19049666 15 18200029534578178928 19107657 162 18412823611817407018 19141452 34 18201161078658273367 200 152 16988550291260113197 20279233 1 18272081674107939032 20281475 54 18342190967843254922 20510252 161 18411133675441219993 20645477 56 18336262336679988565 20645477 70 17417806185085302478 20693207 138 18200610141379843094 20715346 28 18273208703522660712 20871998 22 18266746968402368003 20871999 31 18261968374803580158 21065201 7 18335415734438366338 221490 88 18272093781984931870 22943178 12 18343858901254848984 23402539 116 18115293592050807490 23526113 38 18059842940039607288 23557571 272 18410288129387518721 23559900 14 18268709403811759294 2748010 2 18271799116662404252 2871803 45 18408880767494706615 31174 14 17845373413248810000 474 4 14906460200786422218 5104073 3 18342733010148899530 6049 1 18343868813960402848 621550 34 18056473078803316536 7615 1 16950278503452821996 77492 1 16660642929965995328 81228 2 18259988197454183177 8809292 202 18341336574146238446 9709674 26 18342450422290374766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 313.91 7.68 2.42 1.08 2.11 0.39 0.04 3.27 0.24 -2.29 0.33 0.76 0.01 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 6 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.15 11 0.19 12 -0.15 13 -0.15 14 -0.15 15 0.49 16 0.48 17 0.15 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 3 -0.62 4 -0.56 6 0.31 7 -0.15 8 -0.15 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 6 3 6 10 13 14 15 rings 6 5 7 8 9 11 12 rings 16 0 0 0 0 0 0 0 1 1