26757 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 7 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 2 6 7 3 4 15 5 16 17 18 19 20 8 9 13 21 22 23 24 25 10 26 11 27 12 28 12 29 30 14 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 3 4 15 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 -2.0759 -0.7117 0.2983 -0.5554 1.7388 -3.05 -2.2732 2.4121 2.3614 3.7427 3.6921 4.3829 -4.4193 -5.5426 -0.5388 0.1439 0.1761 -1.1226 -0.8422 0.4753 -2.928 -2.9723 -1.7486 -3.315 -1.9576 1.9273 1.8317 4.2811 4.1903 5.4191 -6.5388 -0.1101 0.1461 -0.4049 1.65 -0.225 0.3942 -1.5396 0.9294 -1.2176 1.0957 -1.0512 0.1054 0.1944 0.0331 -0.3558 0.067 -1.4802 2.0142 2.2293 1.9171 -0.0814 1.4755 -1.8806 -1.8002 -2.1492 1.7038 -2.1206 1.9955 -1.8219 0.2348 -0.1105 -0.2416 0.2301 -0.7929 0.4558 -0.3775 0.7237 -0.472 -0.7442 0.3625 -0.3606 0.746 0.3846 0.239 -0.153 1.1932 -1.7734 -0.9615 1.318 -0.4293 0.7028 1.7051 0.8667 -1.3701 -0.6864 0.3833 -1.3317 0.6519 -0.6437 1.3268 0.6831 -0.501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000068850000000D Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.0299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18059858376120400774 11401426 45 18202561766224343197 11471102 20 18259987076119448596 12236239 1 18411136943979708678 12251169 10 18410292506111953342 12815109 37 18412260636183742401 13675066 3 17676210177950695997 13760787 19 18336549416625580158 14123238 8 18186802482852856933 15242433 33 18409731776445744375 15375462 189 18408320003526216730 17834072 33 18339078293659517719 17834076 25 18413389843104535686 18186145 218 17676482865192496270 19050596 39 18409726287862571050 200 152 18334853900749108869 20279233 1 16660651747280510267 20559304 39 18412266099877995480 20645477 70 18114460072064083394 21267235 1 18409738326629599314 22485316 2 18186521020819239419 23048698 100 18334861606010056912 23402539 116 18201430364438131349 23557571 272 17489597722773676472 23559900 14 18408325492963951778 26918003 58 17821729442064031312 300161 21 18410567418251963732 42 15 17821449045234907335 5374978 207 18412822478062040280 537710 114 18343304772942987009 69090 78 18113054947954201571 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 10.07 1.35 0.86 7.15 0 -0.01 -0.1 0.88 -0.48 0.03 -0.19 0.01 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 569.553 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 13 10 9 16 6 22 19 14 23 15 18 26 17 1 21 7 27 8 24 4 12 3 20 2 28 11 25 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.2 14 -0.18 2 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.18 5 -0.14 6 0.47 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 14 hydrophobe 6 5 8 9 10 11 12 rings 14 1 1 0 0 0 0 0 1 1