638309 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 8 9 10 10 5 6 10 7 8 11 9 12 13 14 15 19 17 20 16 21 18 22 16 23 24 18 25 26 1 1 1 1 2 2 1 1 1 1 2 1 2 2 2 1 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 0.6256 -1.6048 0.3769 0.5154 -0.1859 1.8856 -1.6153 1.9008 -2.3123 -0.1864 3.1159 -2.3246 3.065 -3.7022 4.3017 4.274 -3.7225 -4.4069 3.1572 -1.814 3.0368 -4.2332 5.2579 5.2103 -4.284 -5.4932 1.5429 -1.8785 -3.0683 -0.7155 0.4635 -0.3505 0.5851 1.047 -0.6333 -1.9801 -1.0319 1.782 1.8136 -0.6772 -0.2845 1.1121 1.7478 0.5258 -2.1169 2.7407 2.8968 -1.6235 -0.8015 1.6647 2.6782 0.5167 -0.0001 0 0.0001 -0.0001 -0.0002 0 -0.0003 -0.0001 -0.0002 -0.0002 0.0001 -0.0001 0 0.0002 0.0003 0.0001 0.0003 0.0003 0.0002 0 0 0.0003 0.0004 0.0002 0.0005 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BD6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16969423501017737350 10608611 8 18340766056677005328 10616163 171 18411139177146899007 10967382 1 18410575041755623460 11132069 177 18410851066429547504 11471102 20 18410852122959749916 12173636 292 18411133683841159468 12592029 89 18336267842648480667 12644460 14 18117283553615436019 13140716 1 18410008810552800368 13380535 76 18409449167893138115 13583140 156 16878212143360353497 138480 1 17618222806396314019 14178342 30 17977367650065596208 15042514 8 18193279826017036187 15196674 1 18410855464465333605 15309172 13 18410864269327632243 15442244 35 18410008798021222130 15536298 74 18342458123472652404 16945 1 18194683661688560777 18186145 218 18271534112890632884 19591789 44 18410575063209770206 200 152 18131343112417099045 20510252 161 18343587360426990921 20645477 56 18338514256921452792 20645477 70 18271243820182579134 21267235 1 18410582785555472786 21501502 16 18266455589225622686 21524375 3 18412262835143798295 2334 1 18410856598389629152 23366157 5 17898014533794285426 23402539 116 18343293790616542365 23402655 69 18343581832624752172 23463225 33 18335419028393341618 23559900 14 18272933817711330954 25 1 18337951195029375711 2748010 2 18410017649474046046 3004659 81 18262248703900268414 3091708 16 9193814394326514683 335352 9 18194402195248985662 34934 24 18338229466588231016 350125 39 18337677524193247921 4214541 1 18410575080373750144 43471831 8 18335417920123429115 474229 33 18410575128188083147 495365 180 17346306138153541800 4990 188 18059863839656444228 5104073 3 18410293622581937561 54173680 148 18048880985194212123 58051976 378 18341328881986574525 6138700 20 18194969535477440342 633830 44 18272090457026052453 69090 78 18412823616048979894 7364860 26 18196935461476249151 77779 3 18410576188533276332 81228 2 17833252500080320091 9709674 26 18341337768210833782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 7.95 2.36 0.6 0.34 0.99 0 -2.76 0 -0.11 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.28 10 0.81 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.09 5 0.09 7 0.05 8 0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 5 1 4 5 6 8 rings 6 2 4 5 7 9 10 rings 6 6 8 11 13 15 16 rings 6 7 9 12 14 17 18 rings 18 0 0 0 0 0 0 0 1 1