55917318 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 35 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 26 27 27 27 24 5 6 7 15 15 24 14 12 13 14 16 17 10 11 14 28 12 29 30 13 31 32 33 34 35 36 19 18 20 37 38 39 23 25 22 40 21 41 26 27 24 42 26 43 44 45 46 47 48 49 50 1 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.6713 3.4303 4.1484 -2.652 4.0431 3.7918 1.726 -3.534 -1.1056 -0.2528 -0.5099 1.2049 0.9513 -2.5011 3.67 -3.2458 -4.9516 -3.0922 3.5527 -3.1218 -2.8447 3.8597 -2.8148 4.1997 -3.2193 -2.6912 -2.7123 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.9709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18338249244775719932 11059048 146 18128554690335793448 11582403 64 15723309113285266317 12173636 292 18343866597820698527 12633257 1 18118120269168747062 13122387 1 18408605872545290588 13224815 77 18335137574849288956 13583140 156 17241331235574118515 14251764 38 18408884027585556072 14466204 15 18118958093141093698 14790565 3 18196096543496414361 17974551 9 15217224771022021369 17980427 23 18198047094097580274 20764821 26 17837483421014536368 21049683 271 17542219512283009991 21095088 737 18339352067353951389 21458453 9 17977424644403486641 21623110 236 18408608067547404469 21864079 5 18343025449781723884 22749437 52 18339072696926864404 22907989 373 18272363209288168463 22956985 138 16023675318078412274 235170 7 15122924254249015928 23559900 14 18271242695508438778 469060 322 17532943915883680305 474 4 18052256189844189337 5252454 2 18189357735091783252 57527585 21 18060697295456841437 5895379 119 18200316507587892744 6086070 43 17752464500392901514 6287921 2 18195824984917974213 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 541.72 10.7 4.67 1.83 5.83 2.33 -0.1 4.7 -0.77 1.2 0.7 -0.68 0.85 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1102.5 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 319.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 147 103 207 29 167 155 200 73 188 133 55 26 201 96 206 159 100 88 203 128 225 193 228 179 31 215 227 98 30 219 150 138 134 109 216 139 199 172 99 7 48 190 106 87 189 191 137 79 161 74 41 166 91 84 18 220 62 153 110 196 47 129 42 123 114 212 54 158 187 214 136 197 50 78 5 192 213 101 210 163 24 122 56 144 224 221 22 176 178 116 229 49 152 205 223 94 119 57 217 95 182 64 102 13 15 38 142 44 175 226 63 222 25 151 60 174 156 16 108 181 169 97 17 14 107 92 143 39 195 28 145 65 85 183 185 68 184 146 173 66 37 34 121 177 111 53 202 124 160 93 71 75 148 141 165 61 45 3 120 32 218 140 164 72 36 171 70 83 170 154 23 76 149 58 118 186 43 211 208 10 204 132 135 105 86 113 130 52 230 21 67 12 77 115 4 51 117 112 8 157 40 27 209 125 162 46 90 126 168 20 19 180 131 9 6 198 194 82 69 11 127 80 35 104 59 33 81 2 89 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.06 12 0.36 13 0.36 14 0.57 15 -0.02 16 0.12 17 0.3 18 -0.14 19 -0.15 2 1.5 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.1 25 0.14 26 -0.15 27 0.14 3 -0.08 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.85 8 -0.48 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 15 19 22 24 rings 6 16 18 20 21 23 26 rings 6 7 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1