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0.4594 1.3191 2.7956 2.5949 1.0797 -1.2441 0.7009 0.5256 0.524 0.1736 0.172 -0.0032 -0.5122 -2.2521 0.6217 -0.7911 -1.4221 0.2191 -0.205 -1.8335 -2.2051 -0.8133 -1.6393 -0.5801 -1.5026 -3.7276 -3.6462 -3.467 1.9123 1.1639 3.7971 3.443 1.1755 2.0681 -1.1877 -1.7095 -1.8585 0.6593 0.662 0.0381 0.0514 -0.7849 0.4246 -1.3354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B410100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.2863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18059862722944380729 10622 236 16589415398762024920 10721379 63 8141823681052979692 10939801 23 18270118066868821540 11443803 9 18264786518618763876 11607047 403 17623276587107887881 12342043 65 17344645738235924388 12758862 56 18339933692964353769 13627167 48 12180107745480045495 13761468 95 16734092442234323957 13782708 43 18259987089294734893 14068700 675 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18342740750134595027 392239 28 16056872533500524849 397830 11 18131624595609438600 4015057 19 15719690783210691004 406291 66 18335137648513229331 4098825 35 15140959518337297893 42767 46 18187357740177915458 50009960 94 17914037962382070839 50742298 180 18196089061015071031 5085150 59 18412258407702611071 5718773 13 18408601491968019243 5874358 3 17459167656507149994 59682541 52 15357696392364448802 6700243 42 17975156265604517332 86090 222 17702407077623034414 96874 4 18186793682169969027 9980921 52 17025126585135997130 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 590.7 22.37 3.3 2.19 11.22 0.92 0.05 18.96 4.38 6.7 -0.81 -5.72 0.51 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1265.076 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 115 10 181 107 183 88 82 116 199 142 33 77 59 134 145 200 144 166 6 190 187 87 195 164 131 80 89 57 173 11 71 189 64 67 177 51 104 139 83 191 129 30 197 63 122 32 102 95 41 153 23 118 186 19 188 84 108 31 125 193 157 124 154 105 45 171 4 140 58 22 3 72 167 70 92 20 52 96 161 123 73 99 152 132 202 160 5 69 169 28 127 178 113 36 103 38 172 16 7 192 21 14 86 26 98 42 143 165 130 156 117 25 203 141 53 109 111 79 148 179 75 136 174 114 158 44 47 137 29 81 150 155 61 196 198 35 12 60 50 185 180 54 46 147 78 176 74 8 146 151 62 94 126 17 91 56 110 13 48 15 163 49 135 37 112 120 2 101 18 182 170 128 68 39 162 133 201 43 138 184 90 9 149 159 97 175 168 55 106 66 194 121 40 119 85 24 93 34 65 27 100 76 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.27 11 -0.18 13 -0.33 14 0.33 15 -0.15 16 0.18 17 -0.15 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.44 23 0.3 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.81 30 0.28 4 0.03 42 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 55 0.15 56 0.15 57 0.15 58 0.15 6 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 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 cation 1 4 cation 1 4 donor 5 4 11 12 13 15 rings 6 12 15 17 19 20 21 rings 6 24 25 26 27 28 29 rings 6 3 6 7 8 9 10 rings 30 0 0 0 0 0 0 0 1 1