28274636 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 30 31 16 16 8 7 7 7 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 10 11 11 13 13 13 13 15 16 16 17 17 18 10 12 15 18 14 8 11 25 9 12 12 14 26 8 9 19 20 21 22 10 11 23 24 14 15 27 28 16 17 29 18 30 31 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 30 31 -2.1841 5.2548 1.4312 -5.6159 -1.5316 0.26 -3.7627 -5.2464 -2.8963 -3.4197 -4.8702 -1.0479 2.6797 1.4148 3.9003 4.1095 5.3987 6.1258 -3.6179 -3.4779 -5.8731 -5.4646 -5.28 -5.0187 -6.6154 0.3979 2.8064 2.5472 3.3763 5.7738 7.1268 -1.8747 -0.2427 0.931 0.279 0.569 -1.0416 1.7258 1.3121 0.5221 -0.7117 -0.9792 -0.6415 -1.1142 -0.2703 -0.3555 0.301 0.9047 0.6866 2.3554 2.3135 2.1971 0.9432 -1.4961 -1.6264 0.088 -2.0329 -1.5204 -1.9691 0.3478 1.4701 1.0284 0.2884 -1.0592 -0.7326 0.6413 -0.2943 -0.1838 -0.2415 -0.3476 -0.1185 0.2071 0.4201 -0.1051 -0.4685 -0.484 -0.0175 1.1754 1.2348 0.0853 0.6445 -1.1207 -0.1903 -1.3582 -0.4559 1.291 0.5757 -0.003 -1.4792 0.2062 1.9705 2.0779 -0.137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01AF6FCC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.7974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335137631037434912 10014705 185 18273209811545114855 10912923 1 16877947161121252486 11089746 13 17632570548744065414 11128504 68 13830125118292735650 11315181 36 17530968020310189695 117890 112 18412825767853981952 12107183 9 17319560285384083504 12236239 1 17240202135979826386 12390115 104 18199480870071508833 12507557 5 18333452041147207589 12596602 18 17240483610941109512 12616971 3 16732699480680415270 12730499 353 17988931063473623342 13403585 85 18409164433020445089 13533116 47 18200877258275952286 13685833 64 11530487718214712321 14123238 8 18040716969729107782 14251764 18 17385728023112053959 14528608 73 13686292496088864314 16079462 125 18343293760594014440 1813 80 15792016632389618222 19489759 90 18334011696675713235 20281389 69 18335419045446811680 20645477 56 18413388735251068559 20645477 70 17060066900292896246 21033648 29 17988913501082779290 220451 1 15430043158023974026 221357 26 16917071036571046664 23198884 109 15985105206632637651 23402539 116 18409725175582118679 23557571 272 18340218422386681124 23559900 14 18339089190134291286 2916195 48 18342734122097236881 29717793 49 8430313536967349730 300161 21 18335697230452186854 34797466 226 18129676304265720972 3545911 37 18343024384772194358 5104073 3 18262803947785295835 542803 24 17675927603462448646 59682541 35 18335711572334166211 67856867 119 17896326989493154388 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 357.32 15.58 1.51 0.95 6.04 0.07 -0.1 -4.31 -1.87 -1.48 0 1.05 -0.08 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 736.205 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 46 51 55 47 24 52 30 40 6 34 39 42 43 2 45 10 25 41 48 38 28 27 37 32 5 35 36 53 14 22 17 12 16 19 11 54 29 18 21 7 15 20 13 44 23 26 49 50 8 31 3 9 4 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.45 12 0.44 13 0.24 14 0.57 15 -0.14 16 -0.15 17 -0.15 18 -0.11 2 -0.08 25 0.36 26 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.9 5 -0.57 6 -0.49 7 0.18 8 0.27 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 5 1 5 9 10 12 rings 5 2 15 16 17 18 rings 6 4 7 8 9 10 11 rings 18 0 0 0 0 0 0 0 1 3