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0.2494 -0.2783 0.6917 0.1203 -0.5035 -1.3727 0.2013 -2.8531 1.6345 1.0571 -0.2266 -0.714 1.8218 0.0309 1.3044 -1.8801 -1.422 -0.569 0.6136 -0.7276 -2.7671 -1.4314 -0.766 -1.6314 1.5714 0.1206 -0.7994 -0.9411 -1.2634 -0.9434 -3.3851 -3.2928 -3.0359 1.2555 2.7252 2.007 -0.8259 2.8221 1.8879 -2.6974 -2.0211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00316BE900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18269002998584662676 10055352 69 11314308314316640511 10622 236 18409724076212928785 10940486 97 18121515565487279685 11135926 11 17900273188813702977 11331351 85 18268441135021552209 11497681 19 18272092691142359844 117089 54 18271253745931595871 11763715 3 17987258714361266328 11963148 33 18192711134204413418 12422481 6 17775286019536087655 12623949 98 18202568354619708100 13690498 29 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Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 167 102 192 78 66 194 70 38 82 175 171 35 88 106 166 17 182 119 172 193 155 26 80 93 125 180 73 179 110 33 133 79 42 41 137 104 135 158 124 2 132 188 15 196 91 191 77 136 108 162 129 64 96 174 19 32 20 149 134 56 90 114 151 51 195 54 46 76 9 143 22 187 92 177 183 144 84 31 43 21 184 37 34 81 52 142 169 173 123 121 97 30 39 29 113 164 18 103 85 11 58 152 16 126 163 100 181 68 60 147 146 140 95 139 23 10 99 150 45 75 107 154 71 63 130 4 111 170 44 148 115 40 165 49 87 59 50 101 83 131 116 5 48 127 120 13 141 72 118 86 3 176 161 159 62 94 109 160 153 12 157 98 27 6 28 61 178 36 189 117 128 168 25 55 89 145 156 74 122 105 8 7 47 112 14 65 53 138 190 57 67 24 185 69 186 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 1.45 10 -0.57 11 -0.73 12 0.36 13 0.36 14 -0.01 15 0.28 16 0.28 17 0.1 18 0.09 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.47 23 0.03 24 -0.05 25 0.37 26 0.62 28 0.44 29 -0.14 3 -0.65 30 -0.15 31 0.08 32 -0.15 33 0.08 34 -0.15 35 0.56 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.36 8 -0.36 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 7 8 31 33 35 rings 6 10 17 18 22 23 24 rings 6 14 17 18 19 20 21 rings 6 2 9 12 13 15 16 rings 6 29 30 31 32 33 34 rings 35 0 0 0 0 0 0 0 1 2