3561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 9 10 10 12 12 12 13 14 7 9 11 6 12 7 8 10 9 15 11 11 16 13 17 18 14 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 3 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -6.4046 -0.3371 3.426 4.5745 -1.1099 0.2063 0.7008 1.0634 2.4152 2.0526 2.9098 -1.8419 -3.2495 -4.4055 0.6789 2.4365 -1.4415 -1.7483 -0.2263 -2.6518 2.3244 -0.6524 0.2167 0.0077 -1.2752 1.1067 0.9227 -1.459 -0.3601 1.0544 0.658 0.3343 2.1055 -2.4605 0.9827 2.0931 0.2352 -0.2149 0.0127 0.5584 -0.675 -0.3879 -0.1526 -0.3323 -0.0416 0.1383 0.1938 0.2168 0.2219 0.2271 -0.5257 0.3217 1.236 -0.1189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DE900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.8143 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 12251169 10 18408881819893043322 12916748 109 15195290819902473721 13140716 1 18337100281031446186 13836976 161 18408890637334353767 14251717 144 18410856534360667671 15048467 5 12607396702364071219 15196674 1 18338236076374451731 16945 1 18264190470997979390 17834072 33 18341894108747247317 200 152 18341889663508927861 20279233 1 17749400243532994385 20645477 70 18335984177802671607 21267235 1 18412270505881483975 21501502 16 18266169724977094750 21637258 2 15430587360803676034 23402539 116 17530961363807226405 23557571 272 16950562130661744573 23558518 356 17542782461887875128 25147074 1 18191575549155782854 26918003 58 18333453132290063713 2748010 2 18265044924729521118 33824 294 18335421249187079723 4047638 21 14117796916393245172 42630746 31 18342740702076818095 465052 167 18040437667842611274 474229 33 18412263956626290583 57483677 85 18409169917672420617 6333272 397 18411700993286547745 9999458 23 18113338617906899398 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.79 11.25 2.13 0.73 18.12 0.58 0.02 -1.42 2.13 -1.81 -0.1 0.05 0.02 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 567.823 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 13 6 10 14 8 9 11 5 15 12 17 7 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.01 10 -0.15 11 0.18 12 0.48 13 -0.2 14 0.01 15 0.15 16 0.15 2 -0.18 3 -0.18 4 -0.18 5 -0.36 6 0.08 7 0.18 8 -0.15 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 hydrophobe 1 5 acceptor 6 6 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 1