49792708 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 17 9 9 8 7 7 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 2 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 20 21 21 22 19 17 20 7 31 8 10 24 8 12 8 9 23 13 14 11 12 15 16 25 17 26 18 27 20 28 21 29 19 19 30 22 22 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 7 4 8 9 23 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 -6.5952 -5.3871 6.4254 -1.5369 1.0552 -0.2024 -1.364 -0.1998 -2.6904 1.9071 3.3251 1.1079 -3.4554 -3.133 4.2072 3.8143 -4.6632 -4.3407 -5.1057 5.5783 5.1856 6.0675 -1.2017 1.301 1.3995 -3.1237 -2.5452 3.8525 3.1522 -4.6727 -0.7213 5.5668 7.1351 -0.3944 -1.7973 -1.8274 0.8211 0.7709 -0.9744 0.9662 0.229 0.6201 -0.1455 0.0757 -1.2137 -0.4502 1.3754 -1.0041 1.3691 -0.7654 1.0602 -0.0103 -0.7905 1.5826 0.5028 2.0422 1.6798 -2.1458 -1.0561 2.2102 -2.0211 2.2299 1.6572 1.1405 2.5892 0.6686 1.6426 -0.673 0.1956 -2.4869 -0.5559 -0.0042 -1.0584 -0.5332 -0.3758 -0.0064 0.1383 0.3263 -0.8392 0.7102 0.0955 0.3217 -0.2166 1.3329 0.8694 0.2359 0.462 0.4192 -0.9078 -0.9258 0.7897 -1.6779 1.0823 -0.0515 0.3708 2.1785 -2.9098 0.6074 0.5292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C6C400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.2075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18131359613528417785 10366900 7 16298385747404846328 105312 117 14549017663410174093 106641 1 18114749338063795193 10803635 8 13406791142945284169 11315181 36 18343863342604460897 11963148 33 16732983154047873835 12107183 9 17552366470691511418 12166972 35 18408608071879606976 12236239 1 18059856172839205168 12403259 415 18186793665522745668 12516196 113 13551188901008769782 12596602 18 18272369784529456817 12616971 3 17346588686861767180 12916748 109 17632304453739488216 13073987 5 18272646836359882256 13533116 47 18343865494673428210 13668630 136 16660370289874156659 13782708 43 17532086104036515226 1420 363 17676489449366577850 14251764 18 18409444800649590714 14341114 176 18412830187322744576 14341114 328 18060427919312942857 14848160 23 15936406762406238217 14849402 71 18200313367809434144 15716309 27 18408606959086853859 15880784 105 18409449202110205153 17349148 13 14996289093367456388 17844677 252 18335984186255846108 18222031 100 16081088177948989740 18927931 339 16660648436409318443 200 152 11746937581390022428 20281389 69 17060618884551063600 20645477 56 15339115736571285157 21033648 29 18041540499949982220 21150785 3 13334745643171498514 21267235 1 18411421666790517034 21682296 61 18189335680540128506 22079108 93 18341330071581589856 22224240 67 18410576201998505219 2303208 19 18040997298398092894 23081809 10 17632571673703756820 23402539 116 17704347766778950861 23522609 53 18198649754760198168 23536379 177 17775286054149013746 23559900 14 18267292300684972713 293599 30 14405189452105605877 3004659 81 14707215434831302989 3663271 9 18131070450212074706 5104073 3 17968930873485561080 5385378 56 15051469166934333005 542803 24 17489867142114374984 7226269 152 13686293574089147906 7495541 125 17417806292248494666 9996256 80 18343862234086355574 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.24 16.9 1.52 1.27 4.22 0.09 0.4 2.63 -6.35 0.76 -0.1 -1.84 -0.24 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 925.292 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 232.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 185 214 208 163 44 217 201 29 99 131 150 53 90 194 205 127 133 143 60 38 87 219 168 111 232 61 202 125 195 224 79 165 56 11 4 74 107 180 231 189 81 177 114 42 126 206 13 222 166 84 57 73 191 172 230 153 50 78 193 157 188 112 46 58 223 45 171 41 140 216 210 62 86 156 221 196 108 75 2 7 68 218 124 187 147 213 209 130 47 85 167 3 212 139 215 142 49 228 164 103 69 220 118 203 229 169 71 8 110 211 48 54 123 192 72 161 151 200 6 65 154 190 227 33 80 105 109 34 117 204 173 138 37 121 82 26 55 40 226 35 113 122 115 91 104 233 155 136 36 20 51 162 144 32 152 198 148 21 5 9 225 39 96 141 134 52 182 207 30 19 101 31 18 184 27 94 199 234 149 106 98 100 186 119 28 178 137 159 197 95 116 97 59 22 15 145 70 93 43 179 24 63 77 120 66 132 128 14 83 146 17 160 183 129 135 102 16 175 23 67 88 25 92 10 181 174 76 158 12 64 176 170 89 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.18 2 -0.19 20 0.19 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings 22 1 0 1 0 0 0 0 1 2