72669117 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 62 63 64 65 66 67 68 69 70 71 17 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 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 25 18 19 8 9 14 12 15 45 13 18 20 19 21 52 10 12 33 13 16 17 11 34 35 15 19 36 37 38 39 40 18 41 42 43 44 46 47 48 49 50 51 25 26 22 23 53 24 54 55 27 56 57 28 29 58 30 31 59 60 61 62 63 64 65 66 67 68 32 69 32 70 71 1 2 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 1 1 1 1 1 1 1 1 2 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 1 2 1 1 8 4 10 12 33 3 1 11 10 15 19 36 3 1 21 7 22 23 53 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 3.7422 3.6855 -3.5618 1.0837 -1.6942 3.8014 -3.9568 -0.2984 1.6477 -1.0138 -2.409 -0.322 3.1979 1.9476 -2.3692 1.3065 1.0903 3.2247 -3.3685 5.0069 -4.8998 -6.3384 -4.7802 -7.4329 5.0866 6.1117 -3.3748 -7.2454 -8.8115 6.2712 7.2965 7.3763 -0.8652 -1.0766 -0.4483 -2.7776 0.12 0.2018 3.4749 3.6425 2.2278 1.5158 -1.8641 -3.3897 -1.6793 1.724 0.2236 1.7106 1.393 1.5156 0.0067 -3.7628 -4.6499 -6.5545 -6.3976 -5.4528 -5.0669 -7.43 6.07 -2.6508 -3.358 -3.0444 -7.1922 -6.3308 -8.0801 -8.9088 -8.9818 -9.6061 6.3499 8.1574 8.2989 2.2389 -0.8226 -1.2608 -0.8247 -3.3421 -0.34 0.3529 -1.303 -0.562 -0.8037 -1.4215 -2.8337 -0.7236 -1.6521 -2.9424 0.906 -1.4644 -0.8742 -0.7907 0.4413 1.1578 0.6595 2.6378 1.4491 1.6347 -0.0159 3.1925 1.4128 0.8885 2.371 0.7204 1.9139 -0.8776 0.2921 -1.0641 -1.2242 -3.23 -3.3145 -1.7739 -0.1364 -2.6085 -1.8497 -3.4034 -3.3429 -4.3601 1.1975 1.0679 1.5949 -2.5081 -1.152 -1.4068 0.6209 1.0545 0.6858 -0.399 3.2555 2.7723 2.4942 -0.9469 2.7017 4.2629 3.0631 0.3829 1.9317 1.9094 -0.1581 0.9414 1.4611 3.3031 0.3638 2.487 1.4795 2.143 -0.7573 -0.0912 -0.084 -0.1624 0.8736 -0.0622 -1.4348 1.201 1.3318 -0.1348 -1.4399 0.7422 1.1532 -1.771 -2.5569 1.0033 0.3609 -0.1391 0.1312 0.3632 0.5302 -0.3859 0.5784 -0.8573 0.3332 -1.9032 -0.0241 0.5778 -0.8579 -0.1404 -0.8979 1.1813 2.1036 2.3476 -1.0466 0.6989 -1.6024 -2.2529 0.2833 1.7297 2.0115 1.1358 -0.1423 -2.7418 -1.8217 -1.0206 -2.4322 -3.5203 -2.6876 1.8342 -0.9311 1.4403 0.0748 -0.0728 1.5806 -0.0586 -1.4169 0.9908 0.5626 -0.7024 -2.2718 -2.2053 -2.4097 -0.3324 1.0565 -0.5143 1.1316 -1.4158 -0.1408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454D7BD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.4274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967251992760926841 10006869 2 18334847282826913488 10763959 59 18200879582264618912 11991303 11 16988558065056033054 12633257 1 15647345176970633826 12838862 33 18186791483763943813 13150687 139 18202289078255284071 13402501 40 18343303669105126921 13540713 5 15866066700026049270 13673619 4 8214145148700139623 13911987 19 16917075476913069979 14251764 30 7997969059339906734 14347329 18 18343864398950249232 14394314 77 18337959966166244257 15082195 135 17275103929243148394 15131766 46 14854176249062847679 15238133 3 17313398841344486486 15840311 113 17894914001239981310 18335252 114 17847063285854946688 20511986 3 17967525774776061563 21033648 29 18340196509917360456 21521239 73 13254799045057266374 23559900 14 17988938742996656094 23569914 2 17485042524016472088 23569943 247 11165180465293182116 25269216 80 17560505297539157095 2838139 119 18272088335903051400 3472631 163 18413107273011605643 3918712 181 18338511937845302561 439807 62 10519989274695027329 44880168 125 8502365608458342841 484989 97 14045444705089768751 54039377 194 10879993570636735328 6086070 43 17203604934894977506 6371009 1 18259989249995964741 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 628.75 21.32 3.27 1.69 14.25 0.27 -0.55 -18.75 -2.79 1.54 0.72 -0.53 0.32 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1287.679 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.7 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 164 15 74 146 110 161 169 83 118 165 98 168 140 48 71 132 29 131 192 186 88 122 95 194 183 149 116 182 21 156 66 24 53 115 138 136 37 178 181 63 153 54 105 79 75 80 89 195 159 179 139 60 84 177 152 150 111 59 107 143 144 184 163 102 160 14 127 33 62 174 193 46 50 108 22 142 76 40 173 157 61 117 28 25 166 97 85 109 123 191 113 185 120 137 141 154 100 114 43 20 9 128 171 99 125 170 81 65 112 52 68 78 92 49 162 106 35 67 64 8 103 38 135 56 90 148 69 77 96 11 41 121 23 51 145 190 73 94 176 175 26 124 91 17 4 45 86 72 133 70 101 32 36 104 30 5 188 147 42 44 180 187 47 134 151 19 31 172 7 57 158 55 129 126 58 6 93 82 155 2 34 119 189 18 130 27 10 13 12 167 16 39 87 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.3 25 0.18 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 45 0.36 5 -0.9 52 0.37 59 0.15 6 -0.48 69 0.15 7 -0.73 70 0.15 71 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 24 28 29 hydrophobe 3 9 16 17 hydrophobe 6 20 25 26 30 31 32 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings 32 3 0 3 0 0 0 0 1 4