68647375 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 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 12 13 13 13 14 15 16 16 16 17 17 17 8 14 11 15 9 25 14 15 7 8 9 13 18 19 10 12 11 20 12 21 22 23 24 16 17 26 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1.832 -2.8217 0.3645 1.7586 -2.8265 1.1295 2.5525 0.8355 0.0958 -0.4921 -1.5258 -1.2318 2.9808 2.2285 -3.3909 3.3244 -4.8133 2.6869 3.2368 -0.7221 -2.0428 2.8926 4.0266 2.378 -0.4738 4.1857 3.6325 2.961 -4.8466 -5.2417 -5.3976 1.1406 0.1364 -3.2479 1.7757 0.7789 -1.063 -1.4957 0.244 -1.9667 0.6473 -0.2564 -1.5634 -1.5673 1.8784 0.6625 2.8325 1.064 -2.4798 -0.8341 1.6655 -2.2625 -0.5954 -1.8843 -2.2848 -3.7246 2.2752 3.3949 3.5361 1.8256 1.4843 0.1873 -0.9739 -0.7634 0.2851 1.2779 1.4875 -0.3398 -0.1878 -0.7283 -0.0937 -0.8705 -0.6243 -0.236 1.2742 0.1527 0.4079 -0.2198 0.1521 -0.6548 -0.7312 -1.1747 -0.0467 1.7679 1.3418 1.8402 0.411 -0.5963 0.6661 -0.9726 -0.6308 1.0664 -0.1376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041779CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.6849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18114459041720221240 12390115 104 17905060492542831644 12644460 14 18187365420032367208 13132413 78 18054789473129827636 13140716 1 18334856129948275675 13380535 21 18263931097532609926 13464514 151 18200607993948987836 13922767 16 18338232648752841485 14022349 108 18261381261575121936 14178342 30 18045778159296222220 15775835 57 18343587369117210413 16945 1 18264765467601787463 17357990 137 17487918717194206707 18186145 218 18413672409187764109 20510252 161 17402330872288402592 20511035 2 18188504569449471102 20559304 39 18198067984396332725 20671657 1 18410571825247157500 21061003 4 18118959196393352454 21501502 16 18339913943565470574 21524375 3 18273215339146919525 2255824 54 18410857629113176190 22854114 111 18412548682787580389 2334 1 18264204888538891807 23558518 356 17686059800876306388 2748010 2 18261396701476636367 276578 36 18337114561254633108 305870 269 18337954596548716940 350125 39 18337398260861041535 474 4 18413103961718323657 495365 180 18337099086877790637 5104073 3 18334586724678610297 568465 68 18043548121902822547 7364860 26 18271529701816711030 81228 2 17687190102597204175 84936 182 18272932726114963521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 6.25 2.96 1.08 6.15 0.38 0.25 -3.59 1.39 -2.98 0.32 -0.07 -0.14 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.759 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 107 97 103 75 119 130 99 184 101 87 121 81 139 25 111 141 133 131 142 7 68 175 89 176 147 157 135 145 181 140 88 62 123 31 59 152 102 12 37 144 185 122 150 79 41 83 70 32 51 66 39 35 9 161 155 106 45 149 128 95 19 90 166 21 187 109 104 172 27 40 110 105 171 2 82 186 163 174 188 58 17 91 136 67 98 15 8 148 179 63 154 50 56 71 156 189 4 53 112 29 153 180 85 158 80 30 24 146 115 108 160 6 44 92 159 134 114 18 138 23 117 170 57 173 14 168 167 120 151 77 36 64 74 61 54 49 132 26 164 22 33 93 65 20 55 28 178 127 118 42 116 69 143 162 10 34 113 165 125 5 46 78 94 137 183 13 124 38 52 129 43 60 96 3 16 84 169 126 86 76 48 73 100 72 11 182 177 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.23 10 -0.15 11 0.08 12 -0.15 14 0.66 15 0.66 16 0.06 17 0.06 2 -0.23 20 0.15 21 0.15 25 0.45 3 -0.53 4 -0.57 5 -0.57 6 -0.14 7 0.14 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 13 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 6 6 8 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 3