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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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -1.6225 -1.4643 3.0273 -0.2795 -0.7053 -2.2484 0.025 -3.6999 -1.3669 -1.6889 -4.5219 1.5042 0.6437 -1.4177 -0.7887 -5.9265 2.3476 -1.6204 2.0235 1.7756 -1.0958 -0.9795 -2.9248 3.7103 -6.7369 3.3862 4.2295 1.8144 1.8274 5.6863 3.1991 3.8876 -2.3098 -0.3177 -4.2254 -3.7191 -2.3301 -0.7006 -4.0109 -4.5893 0.9531 0.0812 -0.1366 -5.8602 -6.4511 -0.9467 -1.2334 -2.6048 1.4067 -1.6178 -0.0206 -1.3907 -1.4272 0.1095 -1.2731 -3.4931 -3.244 -3.2333 4.3722 -6.2551 -7.737 -6.8482 3.7786 1.1376 1.3213 2.6219 0.9858 5.8932 6.2794 6.0267 3.6317 4.9354 2.6533 -1.4276 1.4526 0.8062 -2.6909 1.2716 -0.3945 1.7432 1.6364 1.841 0.8462 -0.7024 1.0716 -3.9094 -1.5424 1.4142 -0.139 3.364 -1.5637 1.9649 -4.9682 -4.4086 -3.6282 -0.4367 0.5514 -1.8617 -1.2981 0.7857 3.2415 -1.6173 3.5322 2.4126 0.1851 -0.2996 1.7714 2.7703 1.5211 1.4477 0.7581 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2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18412822473782994682 11488393 25 17975143037369281035 11513181 2 17915462920233811279 11578080 2 18267594678840303468 12035758 1 18339911641763531360 12156800 1 17832444350423209733 13140716 1 18410292519424422107 13149001 5 18342730806778019148 13911987 19 18120935006314858556 14223421 5 18196649825203437482 14955137 171 17977373937376179699 16112460 7 18200886175086534131 16728300 4 17536575323628270986 20028762 73 18130783430944697007 20600515 1 17987528026638342656 20642791 13 17979910833119040999 20691752 17 18335124415328191021 20764821 26 18339634633109533827 20775438 99 18058711602693911319 20905425 154 17984992741776982020 21033648 29 18191849168326761300 23559900 14 18343579651498524138 25223398 141 17968093067347854709 3178227 256 18339933602094631771 350125 39 18335705992222497845 392239 28 18272662212485252937 484989 97 18410304622315383427 6669772 16 18338220627213376288 7495541 125 18335985263870546641 81228 2 18044088188491912947 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 630.97 9.53 5.8 1.77 7.24 5.64 -0.77 -2.7 2.07 1.49 -0.28 0.22 -0.96 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1300.16 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 4 35 21 24 8 26 22 25 45 48 42 55 27 63 7 43 13 37 56 57 3 59 52 53 11 18 47 58 49 38 33 16 46 14 60 23 61 28 9 64 44 50 15 62 19 30 36 20 1 54 17 41 2 31 5 40 51 39 10 29 32 6 12 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 12 -0.14 13 0.48 14 0.3 15 0.57 17 -0.14 19 -0.15 2 -0.57 20 -0.04 24 -0.15 26 -0.15 27 -0.14 28 0.14 29 -0.15 3 -0.28 30 0.14 31 -0.15 32 -0.01 4 -0.66 43 0.37 49 0.15 5 -0.73 59 0.15 6 0.06 63 0.15 67 0.15 7 0.5 71 0.15 72 0.15 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 4 14 21 22 23 hydrophobe 5 3 20 29 31 32 rings 5 6 8 10 11 16 hydrophobe 6 12 17 19 24 26 27 rings 32 2 2 0 0 0 0 0 1 2