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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 -6.4538 -2.057 1.4219 -2.8179 -1.2551 -0.3045 -3.7116 3.3385 3.7869 4.2053 1.8591 5.2747 5.6914 6.1308 0.8956 1.2204 -0.1362 -1.6154 1.0329 1.6676 -1.0717 -2.4735 -0.6049 0.7432 1.2954 0.9019 -4.6087 -4.1842 -6.0308 -5.6269 1.4272 1.0336 -1.5439 1.2963 1.2733 3.5148 3.5977 3.2068 3.9189 4.0488 5.453 5.5753 6.2834 5.8933 6.061 7.1828 -2.0921 -1.4154 2.7102 -2.1144 1.1038 1.4002 0.6965 -4.2693 -4.5653 -4.1181 -3.5575 -6.1106 -6.7162 -6.0148 -5.7044 1.6312 0.9197 -3.4431 1.4033 0.2662 2.0529 1.5503 -0.1971 5.8954 -4.709 -6.3188 -0.3105 0.9868 -0.3805 -0.8542 -1.0143 -0.6283 -0.5916 -0.7509 -1.2135 0.3287 -1.8997 -1.6721 0.3628 1.7681 -3.2263 -2.7089 0.3557 -4.0166 -4.2735 2.3847 2.5385 1.0218 1.7605 0.6817 1.3945 3.7716 3.9254 -5.1245 4.5419 6.6222 0.7033 -1.924 -0.3364 -0.609 -2.0966 0.4902 -0.9947 -1.2653 0.3219 -2.3067 -0.9514 -0.1995 1.3827 -3.4608 -2.4787 -5.2919 1.7979 2.0714 0.3384 2.0431 2.8158 1.6124 -0.3593 0.8164 2.0544 0.3625 4.2463 4.4629 -5.4629 7.6829 6.509 6.359 -0.1112 -1.5518 0.5604 0.5863 0.2218 0.4471 -0.4332 -0.1655 -1.5591 0.9367 0.0658 -1.7863 0.6993 -0.6868 0.2874 0.0912 0.3322 0.7092 0.3577 -0.0682 0.4222 -0.5306 0.2609 0.0193 1.581 -0.7977 -1.5881 0.72 -1.1657 1.045 1.649 -0.7299 0.3466 0.4935 -0.6586 -0.1254 -1.6965 -2.3333 1.9153 0.9939 -1.8201 -2.76 1.4646 0.8074 -0.7452 -0.8464 1.5183 1.0416 -0.2572 0.6112 -0.1061 2.4906 -1.7582 -2.3722 -1.9844 0.4304 1.6009 -0.8304 -2.0081 1.8271 1.4077 2.6048 -1.6651 0.6425 -0.4203 -1.0743 -1.3815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423926E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.5258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17547611117239889600 102385 1 18050286174023307490 10439779 11 18338219548797465363 10675989 125 17687180886045363911 10930396 42 18195781069816350736 1100329 8 18411701010424147554 11421498 54 18122064204239736545 11445158 3 17611235667842267081 11578080 2 18116715312805878284 12058002 1 17558301819110008974 12788726 201 18193276296001889360 13149001 5 18339077202521494942 13692114 37 18338785836800253499 13911987 19 18263099746414310006 14068700 675 18060131003728973257 14400156 413 17902224521458561909 14415360 78 18336248124759774901 14725015 67 18197486347678770160 14790565 3 18338527335139320416 14849402 71 18411141376550404489 14955137 171 18410865334300426905 15439362 3 18268141127208373768 15484559 13 18341037524359025791 15775530 1 18050849119676538742 19319366 153 18265892462868209375 20600515 1 18271539654004995760 20642791 239 18192734412947853868 20775438 99 17910085226131704047 21641784 216 18118982290886658452 23558518 356 18125987498309603879 24180151 248 17546185437443441678 24771293 8 18201708553644022216 25223398 141 18041005093911895911 266924 87 17977945679380414964 283562 15 18124881153636805464 3178227 256 18337967718375277345 350125 39 18121504823367046050 469060 322 18121795940894288728 57527358 35 15768053978667883168 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 680.97 10.6 8.97 1.33 6.56 2.18 0.22 0.31 3.02 -0.22 -1.49 -0.17 0.7 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1477.882 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 58 47 65 70 26 71 13 76 8 38 35 39 48 23 55 31 11 77 75 69 15 51 25 60 67 63 66 5 53 34 36 41 32 52 28 3 16 54 18 78 49 12 68 57 61 37 56 33 27 14 24 74 50 42 22 10 29 45 19 64 72 20 43 46 30 40 44 21 6 2 73 9 7 4 17 62 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.56 11 -0.18 15 -0.2 17 -0.15 18 0.32 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.3 28 0.3 29 0.28 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.63 34 0.08 35 0.28 4 -0.65 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 62 0.15 63 0.15 64 0.5 7 -0.66 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 33 anion 5 6 11 15 16 17 rings 6 1 7 27 28 29 30 rings 6 16 17 20 21 23 24 rings 6 19 25 26 31 32 34 rings 6 8 9 10 12 13 14 rings 35 0 0 0 0 0 0 0 1 1