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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.4498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266737069204351243 10595046 47 18333731299709387658 11315181 36 18261107465889407049 11315621 246 18339652156934902317 12166972 35 17821728368248770317 12236239 1 17967533441392878866 12616971 3 17313675845407947820 12730499 353 16917345927674005134 13631057 29 18408036325880233715 13673619 4 18060137682776878915 13782708 43 17631743651607527134 13878862 14 15430320278478892462 14068700 675 18261109707846634965 15419008 47 17846493738077548208 15461852 350 18410015434220597450 15510794 2 17632859711163915487 1577012 14 17894920607400706220 16087824 20 18339078178761621629 17686467 74 18337663226526824832 17844677 252 18131070403226228552 18927931 339 18272649052784410263 19377110 9 18187085001359116384 19427546 20 18334293129183273221 21033648 29 16772651240202209856 21054139 6 18113614586350902226 21315759 148 17417819404942040884 21315759 40 17894344467555362874 21623969 137 16630525116337813086 21792961 116 17275103891617207698 21796203 349 17975446756345420043 2297311 6 18202007607837082677 2303208 19 17489312966415246902 23081809 10 17749394758332301534 23522609 53 17897188877813423221 23559900 14 18342444938187577681 249057 25 17822295661131389804 2747138 104 18271810158954796339 335352 9 18410849955473181405 3418910 222 18202288035064248912 34797466 226 17847062173310860436 4015057 19 16008760125119848861 46194498 28 17847061091300965872 67856867 119 18333732441928829428 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 507.5 21.62 3 1.56 12.88 0.03 -1.13 -11.37 0.76 -9.45 0.56 4.84 -0.15 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1086.569 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 41 2 127 35 188 129 9 78 176 130 61 182 46 128 108 180 205 186 207 106 197 117 47 134 13 156 167 112 201 200 79 196 18 159 62 40 169 73 56 143 51 131 1 101 122 99 152 190 36 96 84 151 136 30 49 178 93 107 15 158 82 63 65 39 32 123 168 64 16 184 140 111 150 69 89 204 203 45 68 179 26 146 124 148 34 194 119 72 54 141 81 22 100 185 10 145 95 166 31 120 12 181 192 55 142 44 74 98 133 42 105 27 206 126 97 149 189 92 135 53 28 144 38 29 8 157 187 183 4 177 37 7 175 33 193 132 94 57 109 11 153 88 195 160 86 21 147 66 24 104 115 121 71 91 202 50 103 113 59 58 6 137 77 85 199 172 116 173 162 76 20 110 43 5 67 154 191 83 198 87 170 25 75 70 80 52 23 161 90 165 163 14 118 48 139 125 60 171 102 114 19 174 155 164 138 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.16 23 0.28 25 0.28 26 0.28 3 -0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 5 -0.62 6 0.14 7 0.37 8 0.1 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 10 11 13 16 18 21 rings 6 5 8 10 11 15 22 rings 6 9 12 14 17 19 20 rings 26 0 0 0 0 0 0 0 1 3