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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 3.3567 -4.645 -2.7133 1.5316 1.8158 -2.4677 -1.8923 -4.289 -0.0713 0.5513 1.2675 -1.2275 -0.4698 -1.8045 -2.9727 0.2968 3.0799 4.1401 -0.6285 -3.7947 5.4685 4.2651 -3.1264 1.6681 6.2092 5.0054 6.3562 -0.2452 2.0638 1.1201 -5.0841 -6.1571 0.5172 -7.124 0.5647 0.2105 1.2685 1.7385 -1.007 -1.3958 -3.5829 3.8406 -2.7536 -4.4316 -3.1655 5.3128 6.1157 4.8133 3.2801 2.4272 7.2058 5.7066 4.3937 5.1526 7.0141 6.8381 -1.027 3.1232 -4.6768 -5.163 -5.5443 -4.4291 -5.6886 -6.7199 -0.0487 -0.1322 1.0215 -7.6 -6.6179 -7.912 1.8547 -1.649 3.3632 -5.9819 1.2482 1.124 -2.5562 1.8649 0.6122 1.2404 0.8729 1.4092 -0.881 -1.2054 -0.2823 -2.0519 1.5344 1.4215 -3.0971 -0.5429 0.9576 2.7414 2.2001 -2.3584 2.0577 3.8211 3.3246 -4.4257 -3.6832 -4.7005 2.8513 3.4655 -6.979 2.4296 0.6174 2.248 1.706 0.0071 2.4817 1.1067 -0.4729 0.6423 -3.0812 0.3174 -0.7535 0.0992 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17909292482369211651 3103668 31 17977091694096403311 4015057 19 17760655767820274187 4017518 198 18411422774876652126 4403749 210 18264485259730573880 4409770 3 18121210141487362263 46194498 28 17973434400636648669 5171179 24 17614837414241608061 5265222 85 18193007130470170564 563151 97 18340479058720421039 6058803 2 17826221085505412312 6669772 16 18340206293335746783 6898599 12 18191588773181532044 9981440 41 18408323319399088563 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 13.02 8.5 1.17 1.47 17.27 0.07 -23.82 -1.66 -2.19 -2.43 0.5 -0.54 2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1406.21 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 13 19 15 20 22 23 18 25 12 17 3 11 26 7 30 16 2 28 27 14 21 6 10 24 8 5 9 4 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 17 0.57 18 0.06 19 -0.15 2 -0.68 20 0.28 23 0.69 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 43 0.27 5 -0.51 50 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 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 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 14 16 19 rings 6 16 19 24 28 29 30 rings 6 18 21 22 25 26 27 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 2