60174659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 22 22 23 24 24 25 25 26 26 27 12 13 14 20 16 8 9 10 11 16 39 21 22 47 21 23 11 14 28 12 29 30 13 31 32 33 34 35 36 37 38 15 19 40 17 18 41 42 21 43 44 20 45 46 23 24 25 26 48 27 49 27 50 51 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 8 4 11 14 28 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 5.4872 0.2543 -0.2789 3.381 0.713 -3.4192 -2.8195 2.0052 3.4142 4.0592 1.9829 4.8583 5.4883 1.3239 1.5604 -0.326 -1.5496 -2.8514 0.5725 -0.197 -3.0198 -3.4805 -3.1018 -3.8244 -3.058 -3.7752 -3.399 1.4272 2.9843 2.8493 3.5206 4.1522 2.1869 2.7235 5.4374 4.8811 5.976 6.0889 0.5885 2.3456 -1.4509 -1.5715 -3.7023 -2.8687 0.439 -1.0517 -3.6305 -4.1151 -2.7667 -4.0343 -3.3699 1.2063 1.1182 -2.7262 0.0673 -2.3893 -0.5855 -0.8486 -0.3949 1.5025 -0.6949 -1.9206 1.9588 -0.1871 0.3524 0.428 -2.7578 -3.2121 -2.926 1.2957 1.6888 -1.4558 0.6668 0.4762 1.9117 1.5823 3.0017 2.8422 -0.1776 2.1101 1.7053 -0.5986 -1.757 -2.4456 -2.2393 1.8602 3.0131 -0.7123 -0.3592 -2.4588 -0.0782 -4.2898 -2.7212 -3.2858 -3.4712 1.5981 2.34 -0.8205 2.0331 1.4687 3.9916 3.7083 -1.5959 0.9069 -1.2866 -0.0569 0.7862 0.6622 -1.4617 0.1149 -0.3705 -1.1146 0.2959 -0.5578 -1.2832 1.2482 2.6012 -0.0598 0.716 -0.03 3.125 2.0546 -0.3136 0.1068 -1.2192 0.6344 -2.0847 -0.241 -1.5768 -0.7969 0.4325 -1.2901 -2.0662 -0.87 -0.6436 1.0397 0.3685 -0.8518 -2.1108 -0.3816 1.792 3.1443 0.889 1.6967 0.5603 -0.9814 4.1535 1.9497 1.623 1.6716 -3.124 0.1264 -2.2328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396314300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18340218410061019729 10577160 183 18114471085652233030 10670039 82 18334575784811351070 10674148 151 16557915489726419768 11578080 2 15649626548346646394 12553582 1 17489020436308787089 12788726 201 17823683347906184755 14114206 34 17702940319177035161 14114211 80 18200605687783379017 14251740 79 18129676205238580764 14251751 93 18261954149550077300 14251757 17 18343027730788997334 14279260 333 17702117867821419966 14713325 29 18042700552998750410 151778 21 18119525428055254605 15463212 79 17968090945201292210 17357779 13 17131844196079992354 17921350 177 16521003694538797484 18608769 82 18340486759807999843 21315764 21 17472119693097745297 221357 26 18058451074341462567 22182313 1 17773307044940862826 22393880 68 18410576184765693388 22907989 373 18189595277047950631 23536364 44 18059307486888710430 238 59 17984103077840218639 27425 322 17095533846326623909 469060 322 17825412900733630851 5252454 2 18340482266960497721 5283173 99 18340771550414761712 70251023 43 17486476377093290639 7226269 152 18130213875289084250 7808743 9 18334575733171581383 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 518.12 9.78 3.78 2.23 8.77 1.86 -1.34 -5.61 5.97 -3.33 0.37 0.52 -1.25 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1112.93 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 114 24 85 156 46 185 174 27 14 64 157 150 224 172 76 38 121 139 209 128 204 71 90 168 82 201 170 169 173 211 207 19 178 148 166 119 112 138 208 96 49 153 142 91 17 181 50 206 36 188 45 218 186 92 28 21 53 140 182 192 8 143 15 212 161 200 42 55 210 67 118 223 88 163 133 213 175 183 117 134 147 215 160 176 10 137 2 22 93 13 197 144 101 30 52 54 167 219 33 26 94 155 131 187 78 97 89 180 184 100 152 69 154 11 43 179 222 75 63 105 37 216 149 23 20 145 86 95 205 198 214 132 106 72 87 125 225 124 60 70 123 108 31 202 196 57 102 68 41 136 199 25 12 217 104 56 29 164 48 122 130 62 158 81 5 61 77 151 35 3 18 110 115 111 51 80 195 34 65 220 191 59 9 126 189 146 103 16 84 99 190 116 113 109 6 127 141 162 79 165 203 47 177 58 44 74 7 32 159 129 221 39 135 107 171 73 66 194 83 40 193 98 120 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.56 10 0.27 11 0.3 12 0.28 13 0.28 14 -0.04 15 -0.15 16 0.57 17 0.06 18 0.18 19 -0.15 2 -0.28 20 -0.01 21 0.01 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.37 4 -0.81 40 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 0.03 7 -0.57 8 0.45 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 3 6 7 21 cation 5 2 14 15 19 20 rings 5 6 7 21 22 23 rings 6 1 4 9 10 12 13 rings 6 22 23 24 25 26 27 rings 27 1 0 1 0 0 0 0 1 4