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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 -3.8565 4.1412 3.0351 -2.9577 -1.7597 2.4393 1.1253 4.1715 0.0299 -1.1197 -0.6273 1.3945 0.1005 1.3296 2.659 -3.0135 -0.9017 -3.303 -0.2238 -2.9575 -4.7952 3.5808 -4.2327 -5.3486 3.2022 -2.3096 -0.8852 -2.9821 -2.2786 5.0405 6.3244 -2.1808 7.1594 -1.6981 -0.8696 -0.1377 -0.8595 1.6425 1.3901 3.0922 -2.7497 1.8504 -2.1393 -2.6413 -5.3271 -4.922 3.052 4.4076 -4.2489 -4.3162 -5.5242 -6.2886 -2.8864 -0.2825 -4.0676 4.3721 4.7283 4.5038 5.2703 6.9222 6.0875 -1.6363 -1.5211 -2.8801 6.6337 7.4068 8.0969 -2.0821 2.6058 -2.8798 5.4006 -1.5629 -0.6476 2.7744 -1.2899 -0.5355 -0.8884 -1.4733 -1.0014 0.9478 1.4837 0.8057 -2.096 1.9154 -2.7078 3.0638 -4.2012 -2.6168 1.4195 -4.9273 -3.9911 -1.6909 1.9594 4.2486 3.1382 4.2655 -2.2354 -2.4907 6.5216 -1.2319 -0.0589 -1.5824 -2.4395 -1.0186 -0.4963 -2.0777 0.938 -2.1852 3.4178 -4.4286 -4.5383 -1.815 -2.443 1.656 0.7405 -5.06 -5.9153 -4.0731 -4.2026 1.095 5.0887 3.1646 -0.3133 2.9761 -3.1786 -1.8228 -3.2385 -2.9098 6.3129 6.875 7.3355 -0.488 -0.7783 -1.4754 -1.5886 -0.7539 -0.2275 0.7866 -0.8099 -0.5035 0.216 0.9764 -0.9522 -1.9224 0.0908 -1.4887 -0.4855 -0.1862 -0.2339 -0.6929 -0.2309 0.6437 0.2003 0.6308 0.967 -1.2853 1.0457 0.6186 0.063 -0.3001 0.5455 0.0436 0.4573 1.6402 0.86 1.2029 0.673 -2.3355 -2.732 0.2462 1.0579 -2.4303 -1.6904 0.7613 1.43 0.5023 1.3226 -0.3638 0.4454 2.0434 -2.2152 -1.5203 2.1341 0.5838 -0.4602 1.1361 -0.6129 0.8677 -0.0148 1.1398 -1.4348 1.789 2.6285 1.3936 -0.1251 2.1301 0.4031 1.4212 0.0662 1.638 0.163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C7300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.1187 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18342455992878963949 10074138 170 18122605185477533338 1100329 8 18336821970701983284 11456790 92 18335428993857413139 12107183 9 18409738361385548947 12293681 4 18410570661495857663 12788726 201 18336558173969178438 13140716 1 18411135831308833437 13540713 5 18187377497955209468 14363568 33 17619637221095126269 14790565 3 16754946187361860589 14849402 71 17331976421952180497 14866123 147 18193268598835290099 14910700 183 17401488143791192560 14955137 171 17836946854749036167 15081414 286 17695074692127817933 15324884 4 17559407846683540246 15439362 3 16828977387417599945 15475509 84 18409732871899755763 15878777 1 12851167694744944279 15927050 60 17764864702189083263 16992752 21 18337120046677079974 18393751 57 17761776169911171128 19301679 30 18411422773938375670 19302320 297 18053696774507341323 19319366 153 17686061999952030780 21033648 29 16772974570004978347 24771293 8 17052460757766976256 3380486 145 17841117216511762828 3886686 26 18121777228127448306 4015057 19 18194379308144596063 6679774 75 17179418684934175123 6697151 62 18122602098077315207 79837 15 18124597470830594481 9658208 31 17838343977973233350 9896288 288 18339637824840908626 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.72 11.37 8.74 1.33 14.44 10.53 -0.24 -15.71 4.39 -12.72 4.49 0.13 -0.41 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1368.098 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 21 23 17 5 22 6 14 9 26 10 4 15 12 20 25 3 13 16 24 2 8 18 7 11 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.57 18 0.06 19 -0.15 2 -0.68 22 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 42 0.27 5 -0.51 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.16 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 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 18 20 21 23 24 rings 5 7 13 14 17 19 rings 6 17 19 26 27 28 29 rings 6 6 9 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 2