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0.3442 -1.674 0.0276 0.5613 -0.0315 0.403 -0.1897 0.454 -0.7318 -1.5326 0.498 -1.6094 0.6316 -0.2763 1.4493 -0.0934 0.0591 1.6325 2.5969 1.8465 1.9668 1.0835 -2.2506 -1.5005 1.046 1.8989 -2.6505 -1.7132 -1.7205 -2.2015 -2.225 0.8761 -0.2244 -0.4815 -1.9054 -0.9188 -2.388 0.2269 1.2659 0.9704 -2.183 -1.061 -2.3232 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E98BE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.6849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18125438867845634442 11135609 127 17241336897227277308 11135926 11 17632859712298117399 11181472 205 16661200330552658076 11315181 36 18335426772662533817 11719270 70 18335419041606103482 12107698 1 18272653432839272625 12236239 1 16343707616685578659 13533116 47 17531514391980253107 13668630 136 17489869345675308351 14170010 4 17917991694420304104 14251757 52 16732987556826765884 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18408322172484915435 9663363 56 18343579634598223352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 577.83 25.49 1.73 1.41 7.85 0.8 0.39 -0.6 7.42 -0.74 -0.34 0.48 -0.03 1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1195.86 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 179 93 168 23 64 110 102 158 25 123 131 139 109 61 79 125 26 105 98 122 70 85 103 164 60 43 137 47 160 57 120 96 145 114 181 52 140 161 151 128 99 113 53 116 148 106 149 51 118 33 176 66 186 67 49 87 83 71 152 89 177 129 75 80 174 130 138 112 42 184 74 180 182 94 143 95 17 62 30 92 100 4 63 170 154 36 12 88 45 97 165 121 147 185 119 108 134 169 76 56 183 59 124 133 135 65 90 78 68 126 156 13 58 91 173 73 24 32 115 29 175 171 111 18 55 34 167 39 35 136 157 81 27 159 9 150 101 178 8 28 104 142 19 3 153 41 40 132 5 117 86 7 21 50 44 54 84 16 72 48 155 6 146 144 141 37 31 14 20 46 11 77 172 163 107 22 15 166 10 162 82 69 127 38 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 1.09 10 0.37 11 0.3 12 0.37 13 0.3 14 0.37 15 0.37 16 0.11 17 0.11 18 0.1 2 -0.43 20 0.1 21 -0.15 22 -0.15 23 0.07 24 -0.15 25 0.78 26 0.28 3 -0.65 30 0.48 4 -0.65 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.84 7 -0.66 8 -0.84 9 -0.56 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 acceptor 4 26 27 28 29 hydrophobe 6 1 8 14 15 16 17 rings 6 18 20 21 22 23 24 rings 6 6 7 10 11 12 13 rings 30 1 1 0 0 0 0 0 1 1