1833 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 14 12 14 7 8 18 10 24 25 5 6 8 7 9 10 15 16 11 17 12 19 20 21 13 22 13 23 26 27 28 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 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 2.9859 -0.5423 -4.0291 -1.4611 -0.0631 -2.4583 0.4897 -1.7251 0.7878 -3.0673 1.8563 2.1568 2.6808 2.389 -3.263 -1.9982 -2.6471 -0.4405 0.3278 -3.5692 -2.272 2.2651 3.747 -4.3574 -3.5669 3.1915 1.9451 1.6757 1.6474 -2.5491 2.1427 -0.5688 -0.3808 0.481 -1.6385 -1.912 0.7422 1.0858 -1.8302 0.5657 -0.7016 2.9163 0.0636 1.277 -2.4729 -3.5437 1.7031 0.302 1.4947 -2.8163 -0.8224 2.5534 2.8922 3.6609 2.957 3.1939 -0.0265 -0.0489 -0.3437 0.3533 0.1662 0.6433 -0.0845 0.2147 0.186 -0.6377 -0.317 -0.0449 -0.2924 0.2322 1.2631 1.2427 0.2792 -0.1965 0.3814 -1.2167 -1.2721 -0.5098 -0.47 -1.2167 0.1694 0.2099 1.2327 -0.5515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000072900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.0488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410013268713009521 10967382 1 18266743467602965184 11471102 20 18194118504390968317 12654215 9 18118967983764324358 13294875 104 18042951087041246570 13380536 305 18266459810841020343 13380536 55 18267856362364952246 13897977 150 18410856559819345517 13922767 16 18265048046448013210 14614273 12 18124601039615887035 14648413 74 18410298016581497866 14911166 2 18268438923329016334 15279308 100 18409455773452346438 16945 1 18269285572925574322 17134986 127 18409726227606434909 18186145 218 18200884980426118777 20233049 118 18116721703336997038 20510252 161 17766285649284615464 20606313 2 18194962929110110159 21029758 11 18125161524711930006 21501502 16 18338794619227164694 21524375 3 18261387824084735451 21639500 275 18265884770844778941 2334 1 18268153230599215322 23402655 69 18125996075623083437 23559900 14 18200894941462892948 238 59 17611990860642387397 25 1 18192151495231842471 2748010 2 18340499953198251990 3060560 45 18125715691288406887 8050 44 18269272524672504313 84936 182 18129934594582141721 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.28 5.23 3 0.7 2.56 0.67 0 3.97 0.59 -0.52 0.07 0.18 0.05 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 581.658 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 5 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.27 11 -0.15 12 0.08 13 -0.15 14 0.28 17 0.15 18 0.27 19 0.15 2 0.03 22 0.15 23 0.15 24 0.36 25 0.36 3 -0.99 4 -0.18 6 0.18 7 -0.15 8 -0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 4 5 7 8 rings 6 5 7 9 11 12 13 rings 14 0 0 0 0 0 0 0 1 1