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56 57 58 59 60 61 62 -5.1986 1.3584 -2.0133 -1.6954 6.7881 -0.9394 -1.3162 2.7499 0.0828 -0.9799 1.3945 -0.3967 0.2415 1.4577 0.3338 -1.5816 -0.9837 2.7156 3.539 0.4302 -2.0337 3.3014 -1.4025 4.9078 4.6686 -3.3253 5.4596 -1.112 -3.6541 -4.2246 -4.8822 -5.4527 -5.7816 7.5447 -0.7792 -1.9838 -0.6491 0.4286 1.0985 0.4573 0.3663 -1.7925 -2.4901 -0.786 -1.8601 3.0753 -0.5351 0.7524 2.7081 5.4661 5.1084 1.4018 -0.089 -1.8286 -1.2095 -2.9631 -3.9778 -6.1527 -6.7376 8.5791 7.2042 7.5586 -0.7887 4.4823 3.4589 -4.9418 -0.6576 1.8316 -3.079 1.9777 -0.4927 0.5606 0.2346 -1.184 -1.5598 1.613 2.5858 -2.1294 -2.4636 -0.2568 0.8587 3.4402 2.4059 -1.536 -4.4494 0.7585 -1.6521 1.7134 -0.5197 -5.362 0.7728 1.9945 0.1134 1.3349 0.3947 0.541 0.8414 0.1359 -0.4372 -1.775 -2.2076 -1.077 3.2424 -2.6544 -1.5867 -3.2121 -1.896 2.9284 3.9035 2.8597 -2.4392 1.6774 -2.6422 5.016 -5.2093 -5.1859 -6.4037 0.5483 2.7249 1.5534 -0.1189 0.2454 1.123 1.1328 2.207 -1.3234 1.0356 0.8187 0.835 -0.2617 -0.517 0.0633 -0.5412 -1.0253 -0.2774 0.7662 -1.6614 -0.1862 -0.294 0.5619 -1.8055 -0.0041 0.1852 -1.5572 0.3993 0.1219 -0.274 0.4627 0.4004 0.3448 0.5636 -1.4385 1.321 -0.6838 1.2689 -0.7362 0.2403 0.9912 -2.0681 -1.0227 1.5287 1.1859 -1.4533 -2.623 0.5853 1.4992 0.291 -2.5749 -2.137 0.1733 -1.7889 -2.4288 0.0165 0.5919 0.4921 -2.1351 -1.7924 -2.2451 -1.1176 2.1291 -1.45 -1.5373 0.1999 1.195 1.8545 0.0696 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446F8EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.4379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334850624723381824 10010297 198 17465685762804065885 10074138 170 18268689745124473370 10290309 65 18194110816959002366 10940486 97 18337391672918838454 1100329 8 18338516455765197805 11115154 58 17054106636674175735 11578080 2 17344610764032311928 12035758 1 18412272726332032002 12202916 173 18187645774444678515 13140716 1 18196933490323630552 14400156 413 17182763907045570535 14866123 147 18410848889024150930 15475509 84 17977390761095555995 15815584 197 18196386818580890375 15849732 13 18334855000519485620 16728300 4 17823124632242028107 18681886 176 18335693949435211945 19319366 153 17749109950999526970 19591789 44 18123189000635350590 20028762 73 18272929402211287839 20197701 30 18337106770331716251 21033648 29 18272073973079305425 21304304 249 18409452483692065807 21795232 338 18270961367045062186 23559900 14 18186799180287718473 25019877 29 17846495911752506020 283562 15 18127688232112845377 3178227 256 18335712628648512593 3383291 50 18341609283401173050 392239 28 18341057337248507089 4017518 198 18201439143246562886 4403749 210 18338224982089272080 5104073 3 18269537499465889832 550186 7 16444731767448165583 57527358 35 15720541908753378445 5912855 24 18194965373442256886 6669772 16 18200594687861172150 9896288 288 18056764212966927360 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 654.01 12.35 5.65 1.4 12.3 6.1 0.1 -3.23 -6.07 -3.47 2.12 -1.01 0.22 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1431.617 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 16 19 7 11 5 20 18 23 21 4 17 3 10 14 12 8 13 22 9 15 6 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 7 -0.66 8 0.03 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 31 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 34 1 1 0 0 0 0 0 1 1