8294 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 3 10 10 4 6 7 5 15 16 8 17 18 19 20 21 11 22 9 23 12 13 14 24 25 26 27 28 29 30 31 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 6 7 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 1.6269 3.6326 1.0057 -0.4811 -1.2246 1.7378 1.1367 -2.6354 -3.7346 2.9453 1.2931 -5.1221 -3.6352 3.455 -1.0076 -0.5253 -1.2071 -0.7226 1.9043 1.1406 2.7095 1.0466 -2.7569 1.3508 1.3606 -5.5077 -5.7969 -5.1409 -4.1393 -2.6152 -4.1303 3.3507 2.9063 4.5146 -0.8871 0.2275 0.3339 0.0069 -0.6786 0.7269 1.3272 -1.0175 -0.2537 -0.7836 2.6536 -0.6512 1.1194 -2.1235 0.925 -0.666 -0.0677 -1.616 -0.1455 1.448 1.2043 0.9204 -1.9949 3.2615 3.1565 0.0414 -0.642 -1.6584 1.1336 1.4808 1.8499 -2.8438 -2.459 -2.0414 -0.0696 0.1976 -0.5078 -0.7883 0.3632 -1.7969 0.6284 -0.0326 0.1145 0.2488 0.5376 -0.3033 0.723 0.6855 -1.082 -1.6568 1.2709 0.6323 -2.4403 -2.3684 -1.6431 1.6356 -0.4973 1.4341 -0.42 -1.0582 0.5587 -0.7323 1.6951 0.8691 0.0732 -0.1298 1.5692 0.9442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000206600000009 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.293 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 10130415 120 18408326557635637307 12162725 195 18131637807218672729 12251169 10 18271804661517891983 124424 183 18410011009860755723 12507560 14 18272645727583326751 12932764 1 18196668486730876055 13134695 92 18410565184848072316 13533116 47 18335982047636393795 13922767 16 18413668024094557289 14144814 61 18342745108955817851 14251717 144 18334573529716695643 14252887 29 18130510751823527382 14344429 50 18271530887343774580 15442244 35 18341333301455161585 15501101 241 18260260867615873316 17041 49 18343306937780480185 17802600 8 18411978066481117981 17862501 102 18343295960229323115 18186145 218 17458617943848382843 20233049 118 18341345447596385508 20281475 54 18259987075956256134 20339313 130 17385732395351870716 20559304 39 18341899601382684357 20645477 70 18411699919808857759 20671657 1 18267590293499463229 212847 35 18335426755567274741 21524375 3 17124513949083286496 2255824 54 18338238287818132348 23402539 116 18060410310395194743 23557571 272 16056608638267692035 3286 77 18410852175037434221 351380 180 18342734122788164193 42 15 18408886226682593243 4990 188 15140683578998360499 7364860 26 18339923830622292928 74978 22 18341335599436660067 83771 10 18115021905679273130 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 8.11 1.97 1.06 8.1 0.73 0.39 -2.82 -0.82 -1.65 -0.61 -0.44 0.23 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 528.695 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 139 45 69 114 159 105 129 193 8 131 85 64 182 75 77 115 132 145 7 121 22 117 98 125 164 149 70 153 62 130 181 19 122 170 59 189 147 195 161 163 84 37 123 48 169 28 127 23 155 133 150 110 192 49 112 4 146 91 116 11 120 107 175 89 18 43 15 174 167 197 100 173 176 42 60 103 190 35 166 46 67 1 58 47 71 17 44 183 137 5 96 179 33 31 55 36 10 152 99 93 151 13 142 171 118 50 168 126 24 16 97 25 63 148 12 172 56 88 21 108 180 40 156 106 165 111 81 32 39 119 188 141 41 54 61 90 57 95 87 29 128 143 113 72 83 101 26 86 157 14 178 34 104 140 27 158 187 94 102 92 191 134 2 138 76 53 74 79 3 51 20 38 185 82 6 154 68 186 30 135 136 65 177 160 109 78 52 144 66 194 73 124 184 80 162 196 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.43 10 0.66 11 -0.3 12 0.14 13 0.14 14 0.06 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 3 0.42 5 0.14 7 -0.29 8 -0.29 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 11 hydrophobe 1 2 acceptor 3 9 12 13 hydrophobe 14 1 0 1 0 0 0 0 1 1