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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 1.9566 1.2675 1.1319 1.9551 0.5481 0.3201 -4.3545 3.8097 2.5594 4.7814 4.4927 6.0638 5.7757 6.7351 1.5411 0.3679 1.036 -0.3343 -0.2457 -1.4988 0.0824 -1.4103 -2.7221 0.773 -0.5769 -2.0696 -3.5323 -3.2528 -1.6529 -4.549 -3.498 -5.5373 -4.48 -5.483 3.5239 2.8572 4.3213 5.0351 4.7238 3.8483 6.7578 5.8313 5.5269 6.2682 7.6122 7.0966 2.0385 0.7295 -0.3701 2.4584 0.2549 -0.4724 -1.3135 -1.7344 -1.7466 -0.2629 -2.9077 -2.9493 -2.1664 -4.9404 1.2754 -2.7236 -6.3183 2.5795 -4.4583 -6.2356 0.6503 0.0723 -4.3667 3.2126 4.4017 1.1954 0.8703 0.2428 -0.3389 0.776 -0.8055 1.315 -0.264 0.2731 -0.8972 -1.6083 0.1676 -2.6119 2.2914 2.8465 -3.9423 -2.1948 1.9908 3.4039 -4.8558 -3.1083 1.3905 1.6529 -4.4389 0.6935 1.3732 -0.0227 0.661 -0.0255 1.0976 -1.1653 1.5866 -0.0204 -1.7048 -1.1118 1.6285 2.2072 0.537 -1.0561 0.7138 -0.5568 -1.6652 -2.1273 -0.8887 0.6904 1.2314 1.9209 2.9788 3.8463 -1.1627 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18201142334703283096 11115154 58 17125888266321235271 11488393 25 17978516329984059602 11578080 2 17130450058148547180 12058002 1 17486527912458628620 12440605 4 17759537950725488792 12597179 24 18131913745914435278 13782708 43 18194686961020263094 13911987 19 18263065665543400740 140371 6 17971756562772500989 14040221 299 17096106730687393571 14117953 113 18411132563878127263 14363568 33 17839475383875636255 14840074 17 18408043987621835241 14856354 85 17458637751784222874 14866123 147 18339069480371133322 14955137 171 18187657898472657832 15264996 142 18117293642932276763 15444296 7 18041573554339786260 15927050 60 17903090158952489828 16112460 7 18268153226262251409 20028762 73 18342178903486167575 21033648 29 18200578233630412809 21796203 349 17972068995778217345 22440779 20 14329425563390335332 23559900 14 17328279369669145012 255183 313 18411975867267965394 4403749 210 18336814338809634984 469060 322 18334565876744090895 57527585 103 16737477025705686715 59755656 520 18131635577492615602 6442390 28 18339637833524801120 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 660.4 11.88 5.59 2 9.26 5.97 -0.57 -5.2 -5.03 -1.69 2.97 -1.53 -0.64 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1412.79 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 85 185 9 237 200 218 154 50 32 165 162 93 40 192 236 110 113 205 202 34 170 114 143 42 230 206 124 68 49 153 4 14 76 105 194 128 163 201 90 55 96 150 214 227 102 164 190 224 104 233 99 97 48 80 117 91 73 235 107 30 212 136 111 64 75 15 229 210 220 119 155 123 77 184 216 13 65 183 41 56 18 71 103 95 137 159 125 116 146 204 62 19 87 43 232 121 217 157 172 223 141 21 196 193 78 149 138 22 226 179 215 178 36 156 144 39 171 120 115 180 88 33 69 208 234 135 92 169 27 211 189 67 25 198 66 89 145 17 167 72 207 209 58 108 238 197 54 51 187 59 35 109 11 188 126 98 5 112 6 37 16 23 151 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22 25 26 29 rings 6 27 30 31 32 33 34 rings 6 8 10 11 12 13 14 rings 34 3 1 2 0 0 0 0 1 6