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1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 1 21 17 44 2 1 17 4 18 16 45 2 1 18 6 17 22 46 1 1 19 1 20 3 47 2 1 20 7 19 23 48 1 1 21 2 5 16 49 1 1 22 2 18 26 50 1 1 23 8 20 24 51 1 1 24 9 25 23 52 2 1 25 3 27 24 53 2 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 4.5239 2.5642 4.8055 6.5547 1.9461 5.698 7.3352 6.207 3.7461 1.5804 -1.6878 -1.6122 -2.9894 -10.1758 -8.3864 4.2638 5.2748 4.8664 5.4482 6.2626 2.832 3.4035 5.3951 4.6659 3.9198 2.939 3.297 0.7508 0.1661 0.1282 -1.0908 -1.0528 -1.6813 -2.9561 -4.2725 -5.4229 -6.6915 -6.9539 -7.5767 -8.1278 -8.7504 -9.0259 -10.1202 4.3411 5.3977 5.028 6.1552 6.7102 2.7203 3.2536 4.6682 5.3859 3.108 3.0081 3.5193 2.8238 2.5388 4.0627 7.1707 5.5569 6.9668 5.6252 3.4054 1.0751 0.6104 0.5886 -4.0954 -4.5242 -2.5164 -1.035 -5.6023 -5.1443 -6.2551 -7.3701 -9.4458 -9.256 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1.6527 0.1197 2.9964 2.0325 2.9264 0.2532 -1.2088 1.2603 -1.969 0.2895 0.6012 -0.6782 0.8469 0.0205 -1.258 -0.7661 -1.9137 -2.558 -1.314 0.877 -2.193 -0.9679 2.6668 2.7361 1.7567 3.0346 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000761700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.5382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 127.013 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17987223612173791704 11411753 29 17969498221364076965 11456790 92 18264193747826061216 12522641 24 18413668011046151104 13008946 62 18044956798715348692 13782708 43 17460873991374752475 14114211 68 18336553802336036652 14849402 71 18272931670265353513 15328829 1 17489584532960298099 15392192 104 17968384571236744301 15419008 91 17386271131266245125 19304671 126 17560241474435855880 19315958 150 18334861632529336795 21781055 127 16200440143268928479 22149856 69 18410856521692323233 23522609 53 18060703914069925165 2747138 104 17458346317363564165 397830 11 17967811652817002053 437795 51 18261106374962172897 4760202 70 18268137825406438111 5109719 28 18260543428913529904 58083652 198 18199732693000073045 68570916 9 18201429312224151535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 796.88 28.66 5.85 1.81 73.82 4.2 0.01 -6.23 10.99 -17.73 0.92 3.2 -0.86 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1694.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 8 136 230 40 207 30 74 157 38 87 156 1 96 117 240 26 181 223 139 110 22 241 217 231 159 25 153 14 203 196 180 129 19 32 60 228 150 197 141 37 151 59 28 163 46 51 175 50 17 216 18 120 115 178 88 167 134 79 184 72 176 64 126 169 132 199 78 15 177 173 48 39 201 58 238 127 6 147 202 29 103 108 186 20 33 219 36 56 122 171 140 54 63 209 236 224 158 86 31 92 35 170 232 42 107 198 168 174 16 234 233 111 106 65 191 90 82 161 71 119 27 235 155 128 226 179 93 142 144 172 13 205 148 218 116 200 152 131 94 189 143 69 5 164 114 237 154 123 133 124 121 101 165 53 85 104 183 100 55 77 214 84 166 210 190 118 23 145 204 61 81 206 4 146 109 62 229 113 66 7 195 76 211 49 162 220 212 99 68 9 221 137 213 188 57 75 135 185 95 194 182 41 227 222 193 83 225 70 98 138 80 97 192 125 52 45 187 160 12 102 112 34 11 89 73 215 67 105 149 24 47 2 21 208 130 43 91 10 239 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.56 10 -0.68 11 -0.53 12 -0.53 13 -0.57 14 -0.36 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 0.08 33 0.09 34 0.42 35 0.06 36 0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 0.08 43 0.28 5 -0.36 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 69 0.45 7 -0.68 70 0.45 73 0.15 74 0.15 75 0.15 76 0.45 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 16 17 18 21 22 rings 6 28 29 30 31 32 33 rings 6 3 19 20 23 24 25 rings 6 37 38 39 40 41 42 rings 43 10 10 0 0 0 0 0 1 143