22692 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 14 16 17 48 16 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 41 42 43 17 18 44 45 46 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 2 16 18 44 3 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 4.8369 8.4059 6.2011 -2.657 -3.9641 -1.4065 -5.2538 -0.1003 -6.5248 1.1508 -7.8125 2.4252 -9.084 3.6874 -10.3317 6.0456 7.1742 7.2077 -2.6439 -2.6333 -3.9421 -4.0008 -1.4183 -1.4358 -5.2689 -5.2458 -0.0658 -0.098 -6.5035 -6.5356 1.1665 1.1172 -7.8392 -7.7908 2.4549 2.4206 -9.0935 -9.0985 3.6918 3.7129 -10.366 -11.2297 -10.3611 7.06 7.3173 6.2941 8.0641 9.1035 -0.2378 0.1245 1.5566 -0.3993 0.3721 0.4544 -0.4476 -0.3143 0.3899 0.5449 -0.4139 -0.2642 0.4249 0.5618 -0.4342 0.387 -0.5737 -1.7309 -0.807 -1.256 0.8353 1.197 0.8524 1.3175 -0.937 -1.2462 -1.17 -0.7237 1.2187 0.8386 0.9359 1.4071 -1.2336 -0.8764 -1.1445 -0.6542 1.2102 0.9215 1.4174 0.9338 -1.2071 0.1839 -0.9252 -0.9197 -1.3675 -2.3312 -2.3836 -0.4626 -0.201 -0.2565 0.2869 -0.1158 0.096 0.1077 -0.0254 -0.1165 0.1372 0.0831 -0.0719 -0.1803 0.0634 0.0369 -0.0776 -0.0396 -0.3549 0.6281 -1.1339 0.5689 1.0908 -0.627 1.1299 -0.5688 -1.007 0.7263 0.5691 -1.1344 -0.5812 1.138 1.1074 -0.5936 0.657 -1.0665 0.474 -1.2058 -0.701 1.0404 -0.6489 1.0681 0.6968 0.0195 -1.0556 -1.3874 1.6563 0.5762 0.4282 -0.5948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000058A400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.7401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17989491845032452011 11638347 137 18408887313014147346 13885169 127 18334858295249881885 14123256 10 14908183045265100299 14251764 18 17988646281139440355 14251764 46 17775567537246089062 14428016 248 10953460704949909623 15510794 2 18114186341841868115 155225 1 10159687007577689162 20621476 8 18113898256514265071 21095086 128 18334574647003869211 21150785 3 8286200548151807725 21315763 28 18411700980581344633 21362267 20 18410292558613125219 21362267 313 15410347537685171503 22224240 67 17822009826667876291 232437 2 18411700994051627039 23521765 1 18342176670208174533 23581129 1 18409449189051203597 28498 318 18260547805411312599 33684 2 18410855460133436547 5283156 175 18410856551055136236 59682541 35 11672058658248939535 67123 10 18342176679035440519 8209 1 18410575089306225365 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 35.54 1.03 0.65 32.2 0.11 0.01 4.22 0.01 -1.71 0.13 -0.15 0.04 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 645.63 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 76 17 117 84 92 74 121 102 58 40 41 122 22 42 81 55 16 96 46 107 19 60 86 70 66 44 49 30 68 103 64 38 7 99 100 87 120 98 95 75 25 21 34 18 91 110 45 89 72 51 116 47 5 23 10 128 61 73 24 9 52 129 115 11 35 97 85 80 39 8 54 56 109 119 15 71 79 62 50 48 108 78 113 2 125 27 57 53 106 94 14 88 69 111 59 118 43 105 101 4 36 32 123 130 31 3 124 112 114 90 65 82 6 33 29 93 63 77 127 12 126 20 104 67 26 28 83 37 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.43 14 0.28 16 0.66 17 0.34 2 -0.68 3 -0.57 48 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 18 1 0 1 0 0 0 0 1 1