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0.363 1.3209 -1.0667 1.111 -0.1877 -1.2765 -0.664 1.2233 0.0303 -0.8303 1.0571 2.2877 -0.1475 -1.1748 -0.7557 -1.4318 -0.7995 0.6447 -0.8193 -2.242 -1.5331 -0.1362 -1.9821 -3.0688 -1.6666 2.7633 3.4797 2.362 2.3344 -1.9309 -2.2935 -1.3495 2.0289 -1.6321 1.7318 2.2932 2.255 3.2357 -2.2331 -1.0129 -1.2454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04369D4B0000000C Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.3626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17833552671530368049 11991303 11 17686644354520638158 12156800 1 18048280480574464688 12925494 130 18046619278035278035 15420108 30 17333351902904284448 15475509 84 18116409531938930322 19311894 1 18195813963894696820 20764821 26 18261662676449411157 21133410 52 16751533792731660479 21344244 181 17261322397662354430 21344244 78 17899379191185925146 21860390 5 18051982716386263892 23559900 14 18197781205077957458 3383291 50 16466720660423638806 4144715 1 18336272348644576587 437795 70 17912070660462931870 44317340 157 18053102011198790691 4461854 278 17690867570124997017 4760202 170 18048294925440829567 5109719 28 17324080820895937067 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.99 11.69 9.11 1.82 2.67 7.51 -0.65 -16.82 4.63 7.88 1.69 -1.15 0.03 3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1377.821 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 12 49 37 33 107 136 48 202 146 176 169 128 165 111 53 112 82 123 50 175 198 184 149 171 138 45 200 113 19 54 195 163 152 89 205 125 167 203 190 86 77 56 76 96 1 68 161 192 94 98 42 25 2 186 16 110 70 187 185 27 173 189 71 87 66 143 38 178 100 20 115 130 97 135 179 155 59 81 72 46 124 13 78 64 131 204 197 15 153 137 69 182 62 180 141 181 168 196 170 34 118 40 140 57 4 154 41 29 119 127 3 73 158 199 174 105 28 6 88 80 117 194 95 74 109 51 23 58 47 147 9 35 99 162 10 201 7 172 139 151 31 101 129 91 193 188 30 159 144 183 114 36 92 61 191 32 142 120 83 156 166 55 79 132 90 108 17 122 145 60 85 157 121 150 93 44 103 21 22 148 84 65 67 39 177 106 14 134 116 104 133 75 5 160 102 63 8 126 43 26 164 52 24 11 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.33 10 0.41 13 -0.14 15 0.05 16 0.33 18 0.1 19 0.18 2 -0.08 20 0.05 21 -0.15 22 -0.15 23 -0.14 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 0.14 32 1.16 33 0.34 34 0.66 4 -0.34 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 60 0.5 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 34 anion 5 1 10 11 12 14 hydrophobe 5 2 9 13 15 16 rings 6 18 21 22 23 24 25 rings 6 20 26 27 28 29 30 rings 34 1 0 1 0 0 0 0 1 1