51529107 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 11 7 8 11 11 12 34 6 7 9 20 6 8 10 21 22 23 24 25 26 27 28 29 30 31 32 33 13 35 36 14 37 38 15 16 17 39 18 40 19 41 19 42 43 2 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 1 1 1 2 1 2 1 1 1 1 4 6 7 9 20 1 1 5 6 10 8 21 2 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 1.1595 1.7753 -0.3731 2.1466 3.9844 3.6618 1.3997 3.1989 1.8286 5.4839 0.8419 -1.4945 -2.4242 -2.9996 -4.205 -2.326 -4.7369 -2.8577 -4.0633 1.8108 3.6783 4.0451 4.1748 1.6394 0.3257 3.4274 3.5211 2.1437 0.7529 2.34 5.8472 6.0429 5.7161 -0.4877 -1.1567 -2.0413 -1.9015 -3.2441 -4.7381 -1.3881 -5.6752 -2.3329 -4.4771 2.7979 0.5921 1.4308 -1.7838 -0.0671 -1.5227 -0.7743 0.9064 -3.2141 0.2004 1.54 2.3364 1.9354 0.5506 0.3736 -0.5525 -0.9066 -1.8327 -2.0098 -1.6541 0.089 -1.7382 -2.2054 -0.9223 -0.9388 1.9409 0.7955 -3.4007 -3.4087 -3.9353 0.0597 -0.4772 1.2265 0.7032 3.3698 2.2995 1.9897 2.6616 1.225 -0.4293 -1.0446 -2.6915 -3.0066 0.9015 -0.4188 -0.7842 0.1174 0.4502 0.0713 -0.7623 -0.4363 -0.3104 0.3513 -0.1545 -0.6358 0.5069 0.339 -0.3403 0.8631 -0.4953 0.7082 0.029 1.1553 1.4934 -0.9348 0.76 -1.8223 -0.6376 -0.1691 -1.4806 -1.3427 -0.2442 0.3356 -0.6723 1.0051 0.6552 -1.4813 -0.5144 -1.586 1.4697 0.5764 -0.7549 1.3982 -1.0246 1.1163 -0.0918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312459300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.2501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342736329668183568 10616163 171 18410579469935665927 12506688 2 18412267203136178816 12553582 1 18264230087285785125 12596599 1 17915759581898134818 12596602 18 16773793735778118906 12633257 1 18271538536918081249 12839892 36 18337095784143009394 13140716 1 18124878125036002226 13402501 40 18408040736199788291 13911882 115 18202008711765172694 14081887 123 18269266872769700336 14251745 187 18335137600513533242 14787075 74 18408324410848477472 14790565 3 18265903638984789532 15196674 1 18410012096113188586 15352361 1 18409448102714692995 17834072 14 18334857216590513939 19141452 34 18337394825446412873 200 152 18272928341227212541 20028762 73 17987513887126846774 20261772 1 18059851800742008670 20645477 70 18189614011457911889 21673915 165 18410855447538938374 23402539 116 18259699012478250566 23559900 14 18337944696981987297 2871803 45 18334293158408955734 339767 52 18335690655004995187 463206 1 18052818337008777671 474229 33 18410291437192552302 4921388 177 16009039435986404211 5104073 3 18269832026310201274 9709674 26 18337115553260222567 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.9 9.79 3.23 0.89 0.52 0.26 -0.04 3.37 -0.43 0.12 -0.17 -0.12 -0.15 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 773.874 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 13 12 37 41 115 174 194 63 196 113 197 134 129 116 132 36 17 9 42 151 56 8 70 29 175 51 96 181 112 22 78 143 28 75 136 170 81 90 83 71 7 102 57 160 137 126 152 25 97 21 114 67 161 99 16 58 173 39 14 45 127 84 163 119 79 199 145 200 59 188 19 138 72 11 91 195 172 121 66 139 198 50 179 34 130 190 54 150 169 180 186 74 31 147 48 146 69 171 47 118 85 111 104 154 192 68 76 189 15 122 2 100 98 153 64 168 131 49 157 125 20 193 144 149 203 142 123 204 55 166 106 10 178 108 6 176 140 43 185 124 73 182 184 33 159 38 77 162 165 107 40 110 44 65 105 88 95 158 60 101 53 191 27 4 93 155 82 5 61 201 133 164 46 62 117 128 26 92 187 141 52 183 87 177 35 89 120 167 109 202 32 148 86 3 80 94 30 156 103 18 23 135 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.38 11 0.5 12 0.3 13 0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.66 3 -0.73 34 0.37 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 7 0.3 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 1 acceptor 1 3 donor 6 14 15 16 17 18 19 rings 6 2 4 5 6 7 8 rings 19 2 2 0 0 0 0 0 1 2