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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 -3.7614 -3.0121 -5.2113 0.5732 -3.117 4.4182 5.0253 -0.2118 -3.883 -1.6471 -3.4206 -1.1528 -1.9157 5.8048 3.5512 5.8935 3.6389 4.3348 -3.3548 5.108 3.0706 -4.2476 -2.1366 -2.7036 2.0152 2.9563 -3.9219 -1.8109 -2.3514 0.8455 -1.6106 1.7865 0.731 -0.283 -4.9528 -3.7304 -1.4206 -1.1147 -3.9544 -3.6695 -1.2809 -0.0814 -1.6772 -1.597 6.4318 6.2167 3.8197 2.5033 5.6258 6.9354 3.0132 3.226 5.1684 4.444 4.4938 6.137 4.776 -5.1999 -1.4249 2.1638 3.7716 -4.6239 -0.8613 -3.2674 -1.7476 -2.2462 -1.393 1.697 -0.1754 -1.0249 -2.2328 -3.0445 -2.3517 3.4579 -2.4794 -0.2772 -2.2747 2.9744 -1.841 -2.2519 -2.414 -2.8298 -2.241 -0.6325 -0.4746 -2.076 -1.9184 1.1001 -0.556 -3.6528 1.3456 0.4466 -0.2189 2.1236 2.0459 0.8757 1.7864 1.1209 3.5729 2.2762 4.2103 1.1059 1.806 3.5187 -2.0442 -0.7566 -1.181 -2.7473 -1.9216 -3.4816 -3.9195 -2.6308 -1.1747 -2.7282 -0.5474 0.0516 0.2156 -0.2842 -2.7685 -2.2817 -2.0081 -2.6003 1.3142 1.8258 -3.7846 -3.8995 -4.3755 0.2081 -0.9819 2.3856 0.3289 2.559 1.3661 4.1427 3.6556 4.1988 5.2612 0.7391 1.9764 3.0974 0.9614 1.91 0.8952 1.3112 -0.6078 -0.0387 1.9612 -0.8557 -1.7186 -0.7357 -3.0542 -2.0577 -3.2411 0.287 1.1293 0.7942 1.6356 -0.5205 1.2287 2.4411 -1.3005 0.8498 1.8184 1.6505 -0.7161 -2.6089 1.0607 2.0292 1.8785 -1.4401 0.7015 -3.3327 -2.7484 0.4332 -1.6095 -1.711 -0.7092 0.0825 -3.8746 -3.1009 -2.0519 -2.1722 -3.338 -4.1692 -0.6089 1.0414 1.9408 0.872 -0.0155 1.0682 2.532 0.8796 -1.2045 0.2971 3.3388 2.7255 1.687 0.3848 2.121 0.2993 -3.0753 0.7584 2.4965 2.0798 2.7918 -0.1911 0.9248 -4.3511 -3.324 -1.4548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C607200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.9431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18260832600440025978 10838868 49 18272365352207804131 11513181 2 17696753259804213647 12633046 712 18046905159232501891 12717326 25 16841893990918102542 13615921 28 18263083373978281099 14114207 22 17026837326554817849 14251757 17 15864617445063293198 14674994 50 18046885122618716108 150020 26 17750504268750211022 15264996 74 17762577795655196326 15403338 16 18190471647855626651 161222 619 16462472146833366588 16728300 4 18261961735063741497 19315092 285 17765411520113186830 19319366 153 17541122168932697404 20511986 3 18334017189860517136 20764821 26 17630617927810083293 208703 8 18340218495533636718 21033648 29 16916244190409164209 21315764 21 17824804866592438359 21458453 9 16199576017618702384 4394409 98 18343291562414726535 46194498 28 16227174905984436006 463206 1 18117013245427055577 469060 322 14331971941782571797 5085150 59 18125437519353023745 66674814 147 17458350783955537608 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 666.02 11.5 5.53 3.54 12.69 1.8 -2.52 -9.82 5.9 -2.77 1.08 0.1 -1.47 -5.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1382.564 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 223 99 59 172 228 196 77 62 73 34 101 49 100 18 226 217 216 146 37 161 85 71 83 26 113 90 183 6 53 60 211 225 91 190 42 173 67 15 184 165 205 203 163 108 68 180 105 2 227 135 103 39 195 186 97 33 43 157 9 114 27 23 102 176 150 96 63 21 221 212 122 38 25 162 169 213 177 24 175 87 210 179 191 40 193 54 123 31 224 182 46 58 136 188 149 158 222 199 121 204 140 206 231 134 234 142 219 178 232 127 7 61 32 152 141 170 22 52 84 106 168 70 107 74 10 218 147 220 104 171 189 137 5 17 55 28 144 124 41 119 14 111 160 187 19 118 126 214 12 88 143 125 86 164 4 8 185 153 65 36 80 129 200 148 51 207 78 209 93 57 174 145 3 130 120 229 95 13 233 198 94 69 133 109 132 50 116 110 98 230 215 89 202 115 56 44 75 151 181 117 79 167 201 128 76 112 154 192 235 29 82 47 35 20 16 72 48 194 30 208 45 166 159 138 92 131 11 66 64 156 139 155 81 197 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.45 10 0.36 14 0.27 15 0.27 16 0.27 17 0.27 18 0.41 19 -0.01 2 -0.65 20 0.27 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.65 30 0.12 31 0.06 32 -0.15 33 -0.15 34 0.57 4 -0.57 5 -0.85 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 68 0.15 69 0.15 7 -0.81 70 0.37 8 -0.55 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 8 donor 6 19 22 23 24 27 28 rings 6 21 25 26 30 32 33 rings 6 5 9 10 11 12 13 rings 6 6 7 14 15 16 17 rings 34 0 0 0 0 0 0 0 1 3