9868580 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 12 18 21 34 64 34 6 7 8 35 11 12 36 9 37 38 10 39 40 10 41 42 43 44 13 45 46 14 14 16 15 17 19 18 47 18 20 48 49 50 51 52 53 22 54 55 23 24 25 56 26 57 27 28 27 58 59 29 30 31 60 32 61 33 62 33 63 34 2 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 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 5 11 12 36 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 5.2792 0.2427 -6.9555 -8.6986 6.5214 5.8802 7.4874 7.4115 8.3304 8.2716 4.9713 4.9679 3.6588 3.6519 2.5413 2.513 1.3877 1.3732 2.5647 0.1504 -0.3191 -1.8003 -2.651 -2.3087 -4.0279 -3.6856 -4.5451 -4.9197 -6.2148 -4.4844 -7.0746 -5.3442 -6.6393 -7.5359 5.7439 6.6402 6.9766 8.1332 8.0512 6.8506 7.9135 9.3586 7.8126 9.2692 5.3785 4.8397 2.5114 2.7947 1.6282 3.3292 -0.2037 -0.6802 0.34 0.1417 -0.118 -2.2154 -1.6481 -4.0872 -5.6067 -6.5874 -3.4961 -8.0778 -4.9673 -7.568 1.8748 -2.0689 4.0675 2.9202 0.7423 -0.0514 -0.0834 1.8773 0.96 2.2258 -1.1899 0.8248 -0.9453 0.2117 0.6446 -1.7198 -0.135 -1.3093 1.891 0.2753 -2.2546 -2.4549 -1.3558 -3.7393 -1.5435 -3.9272 -2.8292 -0.4048 -0.5499 0.8379 0.5479 1.9356 1.7906 2.935 1.1687 -0.4732 -0.7477 -0.7008 1.5459 2.7555 1.1646 0.6117 3.0395 2.5601 -2.1659 -1.1619 -2.628 2.7515 2.1277 1.8121 1.2483 -0.4243 0.3206 -3.1317 -1.392 -0.3718 -4.6013 -4.9278 -3.0216 -1.4899 0.9912 0.4162 2.8832 4.8332 -1.4661 -0.7826 -0.0338 0.8672 1.0318 -0.0932 1.8758 0.5356 2.6026 1.7458 0.4249 -0.9329 -0.2493 -1.0179 -1.7184 -0.1639 -1.6351 -0.8637 -2.5352 -2.3701 0.514 0.3818 0.4199 0.224 0.2988 0.1026 0.1401 0.3377 0.8349 -0.1227 0.8718 -0.0856 0.4116 0.4496 1.6819 -0.764 2.5793 1.2391 -0.2916 0.2043 3.5954 2.7441 2.3194 1.4433 0.1401 1.5116 0.4306 -1.8972 -3.044 -3.316 -2.0128 -2.2348 -3.4479 0.9849 1.1639 0.5724 0.1901 -0.0285 0.0107 1.2323 -0.5478 1.269 -0.4605 -0.0032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096952400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.9821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17095520648609587146 10280341 67 18337666400814033465 10439779 11 18263093256782750509 10533779 1 18338510834434372233 10554248 39 14692306045107436308 10740516 88 12757694380779871144 10838868 160 18341335505833830785 10883706 17 7853035874386920048 11443803 9 18333447635085632315 11475781 23 18202571665665122286 11621639 307 18124867973047598653 11761917 116 9511457823244282584 12047536 79 18131064927949826714 12107183 9 18186519895411629406 12144603 126 17895201043307158860 12838862 33 18334287636094136101 13673619 4 11963391851276157415 13782708 43 11963391881435542383 13911987 19 16128660760022081383 14040221 275 16951956263491484284 14395042 24 18115039623411432235 14400156 260 17749402472938182380 14598715 104 17988353871260572634 14767858 380 12607411005122261038 15320295 198 17845933060657698704 15419008 145 17822004294175265277 16126227 98 18412550878074765313 16664035 7 18127125510425192923 16991971 28 9367051256534837961 19053607 189 18338529611461022734 19302320 297 17968111814980802653 19304144 158 18273217517212991839 19304671 126 17630339541046558013 195137 95 18341890779583428608 2026 5 12035716601313261752 20511986 3 18412262822391083571 20715895 44 18337118860870298303 20721686 146 18201719574798881972 20982279 24 14924765820117749904 21033648 29 18410577279476321955 21130935 74 18335697282926328946 21133410 221 17773017864777467081 21362857 166 9871479703753070760 22033318 11 17676211273152065348 23522609 53 17459770287852991886 23569943 247 16227145133630213850 24771293 8 18189048854461045398 249057 25 17896885558580122134 2835820 25 18342164579970474888 3918712 181 18269834216955272233 393628 179 18342450418745286017 397638 26 18409445869078686380 3991529 202 18189883233600641594 4403749 210 17774716575334061262 44249763 50 17988645241726187271 44802255 64 17275103968309870263 5104073 3 17532659138161443658 513202 73 16009016298602208318 6058803 2 17317623306578561606 6289498 60 18410857681059596576 636775 72 18341891930882518921 636775 8 7925634436228265274 6697151 62 16555968250998298558 9555976 147 18042975465329008874 999808 66 13767919131038479714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.23 26.85 4.1 1.84 4.51 0.45 0.42 -25.55 -17.06 -9.51 -0.52 4.17 -0.96 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1495.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 120 126 157 161 129 179 142 57 73 67 99 159 182 147 45 24 136 133 54 60 6 55 85 171 89 165 145 96 125 94 68 58 100 140 119 23 43 170 139 154 160 18 123 166 37 90 71 153 109 29 32 156 33 103 2 53 158 104 7 69 47 181 101 132 59 177 61 118 184 183 180 79 97 22 76 16 174 176 66 131 80 28 34 137 167 20 155 9 38 51 21 130 141 88 178 19 56 148 98 8 162 74 172 164 11 86 46 3 152 138 173 50 35 84 149 81 63 168 110 12 36 65 151 10 78 17 92 134 135 48 93 150 107 31 70 116 113 52 169 77 146 14 117 49 82 105 124 102 95 27 39 5 122 106 75 121 30 128 26 13 127 108 41 40 62 163 83 44 111 72 114 64 42 143 112 175 25 144 91 115 4 87 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 11 0.14 12 0.42 13 -0.14 14 0.09 15 -0.14 16 -0.15 17 -0.14 18 0.08 19 0.14 2 -0.36 20 0.14 21 0.42 22 -0.14 23 -0.15 24 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 0.63 4 -0.57 47 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.06 60 0.15 61 0.15 62 0.15 63 0.15 64 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 34 anion 5 5 7 8 9 10 rings 5 6 11 12 13 14 rings 6 13 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings 6 28 29 30 31 32 33 rings 34 1 0 1 0 0 0 0 1 2