60167921 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 24 25 25 26 27 27 28 29 29 30 24 24 7 9 33 9 13 13 20 28 30 8 31 32 14 15 11 13 16 21 20 22 17 18 19 17 34 18 35 23 24 36 37 27 28 38 25 39 40 41 42 26 43 44 26 45 46 29 47 48 30 49 50 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 1.0417 0.0102 1.3672 2.1855 3.3006 -6.2748 0.5057 -0.6695 2.0181 3.0225 2.4577 -2.8677 2.8254 -1.5413 -0.8968 2.0741 -2.6405 -1.9959 -4.0082 3.0988 4.1842 2.2701 2.2876 0.8179 4.3977 3.4494 -3.9677 -5.1749 -5.0793 -6.1981 1.0809 0.1462 1.6375 -1.376 -0.2283 -3.2784 -2.1485 3.4846 4.9339 2.8552 1.2133 2.5972 1.5635 0.2261 5.3022 3.6159 -3.0826 -5.3059 -5.0685 -7.0905 1.427 2.9638 -3.1953 -1.0242 -0.4634 0.1962 -2.8263 -2.0435 -2.2762 1.1636 -2.6913 -0.579 -0.1817 -2.5979 -0.7569 2.1578 -1.8657 -0.0247 0.1806 -1.7325 1.4651 -4.0711 3.4536 1.8725 2.7609 3.7551 1.5691 -0.4526 2.2719 1.5452 -2.2757 -3.7356 -4.1697 -3.5988 -0.3135 -2.3262 0.963 -1.9523 0.7022 -4.7859 -4.3571 -4.1573 4.2444 1.1141 2.9958 4.764 2.1403 -1.5294 3.354 2.046 -2.1305 -1.001 0.8295 0.4997 -1.5617 -0.7508 1.932 1.4526 0.0253 0.1395 -1.2151 0.5554 -0.3335 0.5155 1.9414 -0.1009 0.0669 1.4927 0.0903 -1.9729 0.8503 -1.7346 0.3694 -0.8598 1.3204 1.08 0.0278 -0.3069 -0.4235 -0.7977 2.6865 2.4291 0.7576 0.1252 2.6746 -0.6825 1.9191 -2.9633 1.0472 -1.1468 -1.7061 -2.7767 0.1945 -0.3404 1.8738 1.4463 0.2937 -0.2654 -0.487 -1.1583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616F100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.4496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.739 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18411698773026742529 10764073 3 18261937606206536432 11370993 70 18267582596870316936 11966995 178 18192713342344851509 12156800 1 16326469718087704886 12633257 1 16733537350878348517 12788726 201 17761235227881864286 13402501 40 18333167262918614084 13726171 33 16662652905741022613 14468879 13 18189058762343910291 15082195 135 17976234883044253997 15210252 30 17313970522865921524 15420108 30 18198040660205182010 15664445 248 18197494017878872595 17093844 170 18334294262537641900 17980427 23 18051657106342262602 20715895 44 18410002256606916577 20775438 99 18341035381481912703 21304303 282 17484213599512053366 21860390 5 18340771446655129974 23559900 14 18272090478527197426 238 59 18129677386297058594 238918 7 18337096956389577456 34797466 226 18271803494057050695 35225 105 14497999344628642830 376196 1 18267579285661534994 463206 1 16821628757907256237 5081480 168 17984174536931316815 508180 173 18049736121745965137 513532 50 18409165476412719910 550186 83 16298389019837571813 6036956 94 17109308841944023189 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 582.91 10.86 5.07 1.76 17 0.35 -0.05 -7.48 -2.33 -5.48 -0.12 -0.97 0.88 2.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1288.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 48 7 194 52 189 33 10 148 126 120 76 82 125 58 90 133 172 66 179 31 190 6 168 191 100 124 146 115 139 157 64 65 140 44 175 144 178 165 198 29 98 187 197 87 99 36 106 169 153 92 159 128 147 171 80 68 122 184 192 62 39 136 46 158 156 111 54 67 173 102 73 30 108 4 84 42 154 167 11 150 69 55 8 47 60 94 23 105 57 195 77 121 53 26 28 88 134 95 135 51 141 129 93 63 185 18 24 20 166 151 183 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29 30 rings 6 8 12 14 15 17 18 rings 30 0 0 0 0 0 0 0 1 3