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3.1748 0.4101 -0.6494 3.2104 0.4639 3.8595 3.2372 4.5158 3.9213 -2.887 -4.5738 -1.738 -4.4245 -3.6212 -4.9931 -1.716 -2.3113 -4.9585 0.5919 -4.2473 -0.7866 -2.6713 4.24 1.2774 -0.608 1.3732 3.8584 2.7458 5.0355 3.9721 -1.1691 4.3086 1.1108 3.3068 -2.4389 -1.783 2.6601 1.9636 0.0653 2.2593 -2.4652 0.7427 3.3006 -2.7337 3.9294 2.5073 0.6089 1.8298 -2.5233 -3.0356 1.1019 2.1563 -3.1521 -3.6643 -0.1035 -3.7227 -0.864 -0.5094 -2.0127 -1.6741 -1.0291 -1.6532 0.3567 -3.5438 -3.1929 -2.2028 4.603 3.4554 0.091 5.1935 2.2523 -2.0829 -3.0251 2.1195 -3.1964 -4.1117 -4.2114 -0.5872 0.0567 -2.6419 -2.0338 0.1034 1.0578 -0.1585 1.098 -0.979 1.2078 0.0901 -0.458 -0.4469 0.2073 0.7375 0.0866 0.8111 1.9203 0.6231 -1.5363 -1.5253 -2.07 1.5759 -0.5343 0.1231 0.7261 1.1425 -0.9678 -0.2516 -0.1293 0.7148 -1.5813 0.3032 -1.8902 1.9651 -0.3519 0.9255 1.258 2.7938 2.2609 0.7373 -1.9789 -1.9505 1.4922 -2.9104 2.5689 -1.2049 0.9345 1.7946 -1.9565 -0.4668 1.7642 -2.3662 1.0182 -2.9126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045A2E6C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.0238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16893972229395359044 12156800 1 15543964824476673486 12553582 1 18195807358156153904 12712778 12 18189600675822075586 12788726 201 18337689524833130374 13122387 1 18338237068110762674 13140716 1 18410862044424102049 13402501 40 18265335203576805264 14117953 113 16032678149398762358 14363568 33 17833581215550038490 14725015 67 18334848429304016331 14931854 50 18048311150371039542 15351339 4 17688294704246769281 17627616 140 17469038865326407330 19315092 285 15552157174125723629 19930381 70 17617373330537331651 20764821 26 18411699915381722734 20775438 99 17408194460663040775 23559900 14 18336816542312272668 238918 7 17695339674820157792 3027735 51 17980761537011862953 3298306 158 18190163604173695951 35225 105 18335415746964812942 354706 35 18193821855067942044 4403749 210 17117167033824992088 463206 1 17762619491075957440 6433294 58 18266457796701968032 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 592.48 8.13 6.33 1.68 3.22 1.07 -0.36 -3.09 -2.08 -0.69 1.78 -0.63 -0.32 3.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1328.939 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 156 136 25 78 222 80 9 115 122 234 233 87 133 61 238 49 127 88 153 180 191 220 14 79 100 63 53 169 178 116 124 69 29 146 224 203 23 75 38 208 140 45 13 192 110 102 81 70 21 31 16 207 48 176 139 117 65 37 204 165 51 42 107 33 74 4 64 123 159 161 125 66 57 86 187 20 175 120 59 52 19 141 44 113 28 236 17 155 24 151 62 129 40 22 154 188 206 211 106 232 50 47 186 174 137 90 121 126 114 118 225 8 143 15 158 217 148 71 157 112 43 230 138 183 150 6 76 218 26 128 149 5 162 68 84 172 202 41 228 77 27 209 54 231 132 216 104 152 177 55 95 213 105 83 3 11 10 195 219 164 39 166 32 30 35 194 34 198 73 223 227 167 235 56 237 46 60 212 101 89 201 119 179 210 58 199 94 181 196 67 108 185 171 7 215 98 2 197 85 134 97 36 241 82 109 221 91 144 239 200 168 184 170 130 160 205 72 93 18 96 145 226 163 190 193 103 240 214 99 142 173 131 147 182 12 189 111 229 92 135 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.87 10 0.26 11 -0.14 12 -0.15 13 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.16 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.51 7 -0.05 8 0.05 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 13 cation 5 2 7 10 13 15 rings 6 11 19 20 23 24 26 rings 6 3 4 10 13 21 22 rings 6 5 25 27 28 29 30 rings 6 8 9 12 16 17 18 rings 30 1 0 1 0 0 0 0 1 4