70545282 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 52 53 54 55 56 57 58 59 60 61 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 28 28 28 29 29 29 26 28 27 29 8 9 10 21 22 53 6 7 11 30 8 31 32 9 33 34 35 36 37 38 12 39 40 15 16 13 41 42 14 43 44 17 45 46 19 47 20 48 18 21 22 24 23 49 23 50 51 25 52 26 54 27 55 27 56 57 58 59 60 61 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 52 53 54 55 56 57 58 59 60 61 0.4293 1.6298 -0.4885 4.7363 -2.9747 -1.5939 -2.8375 -0.5889 -1.7884 0.5157 -3.9821 1.9217 2.1537 3.5735 -5.3231 -3.5673 3.8346 3.0995 -6.2495 -4.4935 4.8342 3.6856 -5.8346 1.9882 3.2141 1.5057 2.1108 -0.1339 0.6232 -3.3358 -1.1733 -1.6672 -3.8016 -2.5572 0.3716 -0.8852 -2.1372 -1.694 0.39 0.418 2.109 2.6433 1.4074 2.0221 4.3035 3.7181 -5.6595 -2.5438 -7.2938 -4.172 5.6062 -6.5561 5.3464 1.5741 3.6894 -0.9964 0.5673 -0.5117 0.3322 -0.2596 1.0097 2.4723 4.0144 -2.774 0.2999 -1.2937 -0.7143 -2.339 -1.8282 -3.3949 -3.7989 -0.2134 -3.2235 -2.7227 -2.1788 -0.3735 0.9404 -1.0033 0.2146 0.6203 1.9342 -0.9205 1.0144 1.7741 0.7146 2.2943 1.9932 2.7693 1.6193 4.1037 -1.8077 -0.1325 -0.0402 -2.831 -1.8497 -1.3414 -2.3438 -3.9888 -4.0767 -4.224 -4.6339 -2.4424 -4.0217 -1.9771 -3.5588 -2.9739 -1.8623 -1.2687 1.1025 0.4954 2.8304 -1.6193 2.5473 0.6295 0.0914 2.8948 2.1447 1.4466 0.6838 5.1528 3.522 3.753 1.4424 -0.5164 -0.1816 -1.1647 -0.6517 -0.9963 0.4662 -1.3016 0.1081 -0.4662 -0.3079 -0.3044 1.1229 1.2962 -0.6566 0.3571 0.3895 0.3488 -0.3403 0.6733 -0.5521 -0.6346 0.3246 1.0562 -0.9471 0.7543 -0.2324 2.4358 -1.5214 -1.5545 -0.1702 -1.8588 0.6447 1.4088 -1.4985 -2.2248 -0.747 0.9622 -1.4701 0.2403 -1.0463 -0.5216 1.4026 1.8218 1.1007 2.3362 -1.1727 0.6703 -0.611 1.196 -0.843 0.5722 -1.8999 1.8363 -1.7161 2.8592 3.2595 2.0112 -1.6232 -1.2372 -2.4836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04346F8200000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.3381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18195508510701239602 10483366 6 18268446650735240278 11059048 146 18121227733805295165 11273773 38 18408609162220622861 11513181 2 17129027066711165079 11578080 2 14997431590040871980 11828532 37 15840969166844273671 12633257 1 18114729465266310994 12786520 15 17459172118482589629 12788726 201 17916874516916878208 12925494 130 18408885149009623523 13617811 41 17473249355638428687 14117953 113 18123468276319832478 151778 21 18335700593638270645 15210252 30 18407764742197128004 15238133 3 18411411796328378298 15322687 12 18410570708360598763 16760501 71 18410300177546270195 16992727 255 18116449205501753996 17921350 177 17700146670688943716 19319366 153 17748543728138562274 20465049 17 18410583902500417910 21860390 5 18200593588296647559 245318 6 18114478849966511757 24893992 56 18412265000862090493 3298306 158 18272085003039941807 338550 245 18196938760158773793 340366 18 18334859458632456077 354706 35 17695893811052126357 3680242 22 18267023851843041147 463206 1 18335708221584727472 474 4 18339920420824837975 513532 50 17632291242689527102 550186 83 17822839910433441440 6287921 2 17466510426816308396 8509985 295 18412539886240708807 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 575.11 11.21 5.23 1.41 12.76 0.33 -0.44 2.35 0.97 -2.3 0.72 -0.54 0.61 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1227.572 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 4 185 134 26 157 135 33 58 96 151 123 148 90 201 75 2 167 161 106 131 56 192 64 60 105 74 165 140 19 93 54 87 100 18 101 225 193 213 200 224 98 103 136 132 187 129 221 184 84 77 85 76 43 117 3 126 196 202 214 195 209 203 91 116 176 177 51 6 183 197 137 30 1 32 189 147 163 150 28 219 70 118 37 62 208 130 164 139 174 92 107 128 121 181 38 71 206 188 35 112 66 61 127 111 133 217 67 57 13 215 115 102 175 114 40 65 22 72 138 172 226 149 80 223 191 82 55 205 169 125 53 198 155 69 45 199 179 39 212 109 15 180 24 143 153 210 194 113 156 73 108 124 99 146 211 222 83 9 190 49 59 52 120 144 20 27 182 7 159 110 29 17 42 122 97 186 16 12 95 8 204 41 68 207 152 142 154 14 216 141 79 88 78 173 119 44 48 34 47 36 94 166 171 11 168 104 160 23 50 46 10 220 21 25 81 89 170 145 178 162 158 218 31 86 63 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 10 0.27 11 -0.14 14 0.18 15 -0.15 16 -0.15 17 -0.18 19 -0.15 2 -0.36 20 -0.15 21 -0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.81 4 0.03 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 8 0.27 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 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 17 18 21 22 rings 6 11 15 16 19 20 23 rings 6 18 22 24 25 26 27 rings 6 3 5 6 7 8 9 rings 29 0 0 0 0 0 0 0 1 1