57812803 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 16 16 16 8 8 8 8 8 8 7 7 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 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 18 18 18 19 19 12 14 3 15 18 16 30 17 31 16 17 20 34 20 12 13 22 19 32 33 15 16 14 17 21 23 24 25 26 19 27 28 20 29 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 10 15 16 3 1 13 10 14 17 21 3 1 19 11 18 20 29 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 -3.204 0.7275 2.4371 -2.2462 -3.3806 -2.4807 -2.8179 5.3081 6.0455 -2.0025 3.6796 -1.9184 -2.5091 -3.7074 -0.5401 -2.2461 -2.9051 2.9531 3.6804 5.1265 -1.7155 -1.0935 -4.6121 -3.9251 -0.2958 -0.4965 2.0711 3.6135 3.1841 -2.4575 -3.6482 4.0916 2.7194 6.2491 1.0152 1.3053 1.597 3.3441 -3.4211 2.0024 -2.445 0.8315 -0.8395 -0.2107 -2.1865 1.0411 -1.2465 -0.6749 1.255 2.1478 -2.407 -0.1041 -0.7272 -0.2769 -1.5689 -0.4735 -0.6498 -1.2327 0.4426 2.1984 -0.6867 -0.0803 -0.4941 4.0837 -4.1935 -2.5988 -2.5266 1.1073 1.571 -0.3858 0.7193 -0.0299 0.3435 -1.8578 -1.638 -0.9902 0.3552 -0.4697 -0.0188 0.2858 0.4325 1.1765 0.9054 -0.6673 -0.4197 1.0549 -0.138 -0.2287 1.1187 -0.8481 0.5595 2.0921 1.6003 1.4625 1.3451 1.9298 -1.0872 -0.6387 -0.1988 -0.8554 0.0198 -1.0165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372274300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.9451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17346307138601528688 10616163 171 18413110546014289398 10968037 57 18271246122459135779 11552529 35 17917710244374601026 12500047 106 18266452114412899036 12553582 1 18261949768746862619 12616971 3 17968103001971024728 12633257 1 17631752554857959889 14251751 93 18335139752550753946 17780758 139 17917714582776711226 19141452 34 18412832391083923337 20775530 9 18049716614221576731 21709351 56 17967536740771872340 23402539 116 17168427065676762264 23559900 14 18340193198033962056 58051976 100 18342176691118703601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.96 10.79 3.32 1.31 17.85 1.06 0.16 4.45 -0.15 -3.97 0.73 -1.03 -0.27 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 725.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 14 154 191 130 92 193 106 167 77 49 134 58 175 23 5 153 138 26 177 157 96 30 43 118 187 44 100 122 91 151 32 16 168 63 132 13 22 129 144 97 181 76 152 66 54 135 52 31 87 159 38 57 75 115 186 80 165 34 33 143 42 40 164 27 182 110 71 62 9 128 183 108 121 169 64 149 90 150 53 125 184 197 102 82 15 48 3 70 171 136 126 50 170 158 103 104 83 29 185 78 68 107 67 196 65 139 7 176 124 45 105 140 36 81 145 155 47 20 55 116 79 146 188 86 113 119 160 112 131 69 147 21 17 56 8 28 189 114 141 180 88 4 85 72 74 6 2 192 95 120 111 89 41 161 190 142 99 179 162 172 195 178 163 137 19 101 156 37 174 51 93 194 84 35 10 133 39 18 166 73 173 109 12 117 24 148 127 11 60 94 59 123 61 46 25 98 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.46 10 -0.9 11 -0.99 12 0.56 13 0.33 14 0.23 15 0.23 16 0.66 17 0.66 18 0.23 19 0.33 2 -0.23 20 0.66 22 0.36 3 -0.23 30 0.5 31 0.5 32 0.36 33 0.36 34 0.5 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 15 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 6 16 anion 3 5 7 17 anion 3 8 9 20 anion 4 2 3 15 18 hydrophobe 5 1 10 12 13 14 rings 20 3 0 3 0 0 0 0 1 1