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47 48 49 50 51 52 53 54 55 56 1.1582 -3.2878 0.7996 -5.5095 6.0375 -2.0225 -1.1916 0.1986 1.0131 -3.3498 -2.1411 -1.2574 -3.5546 0.1777 2.478 0.9437 -2.2611 2.3447 3.1117 -4.5236 -4.2534 2.4682 3.3343 4.252 -4.4371 4.4691 5.0033 -1.016 0.0776 -2.0858 -1.8888 -1.1994 -1.7749 -4.1466 0.1382 0.3908 1.0048 -2.8319 -1.3308 -2.8165 2.2925 2.8476 -3.659 -4.4209 -5.2278 1.8353 3.4779 2.1073 -2.6965 3.0349 0.2888 4.6569 -3.951 -3.9163 -5.4533 5.0335 0.2139 0.2447 2.7458 0.311 -0.1651 0.3354 -0.913 -0.9262 0.3367 -0.0154 -2.0787 1.5567 -1.5243 1.6377 0.3358 -2.2282 0.4904 -2.245 -1.0264 0.8142 -2.3283 0.5394 1.4681 -1.1784 2.2932 1.3237 -0.0179 -0.9187 -0.8986 -2.3861 -2.9532 1.5419 2.4893 -1.6471 1.8738 -3.0916 -2.3554 -0.341 0.5517 1.4074 -2.2763 -3.1704 -2.3757 -3.3578 -1.8926 -0.1836 0.439 1.5375 -0.4011 2.4877 3.543 -2.1593 2.7979 2.5158 2.6891 2.183 1.2419 1.8181 0.3047 -0.538 1.4423 -0.3084 0.0604 -0.5913 -0.1263 0.4209 -0.2202 0.2179 0.0972 -0.3438 -0.7299 -0.2553 -1.836 -0.852 -0.4083 -0.0014 1.1897 -2.2635 -0.1785 0.2843 0.2625 0.5127 0.8002 1.1471 -1.6792 -1.2712 0.389 1.3143 -0.029 -0.8193 -1.4114 -0.6433 0.8335 -2.2604 -2.4064 -2.0575 -1.9462 -0.5457 2.1076 0.8551 1.4322 -2.7859 -2.6825 -2.538 2.2368 -0.4057 0.0833 0.5102 -0.574 1.1957 0.3589 0.8561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434BA9500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.5668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 11959720573466080319 10863032 1 18410866442818603639 10906281 52 18336281084586333696 11132069 177 18409173203127281775 11370993 70 18412826867434421839 11405975 8 18113904853067196929 12236239 1 17967534597424909860 12403259 415 18201720712801457688 12403814 3 17821446863676377605 12422481 6 18336541617181112026 12507557 5 18413107286059836643 12553582 1 18268732587290881565 12633257 1 17240204339166251918 12788726 201 17988938772818912496 13140716 1 18339922748132311312 13224815 77 18410583906547244374 13583140 156 17917706928960385979 13675066 3 18333455339148996510 14178342 30 18410580577936845512 14223421 5 18270400460947512454 14790565 3 18122632923046938492 15196674 1 18410857680695033550 15238133 3 18336838480767649301 15375358 24 18343303651987865983 15788980 27 17095522906918099269 1601671 61 18341896294484843224 16945 1 18341626905255816941 17349148 13 17968100841328109722 1813 80 17313104134016395246 200 152 17988637519696469335 20511986 3 17987782030413468523 20715895 44 18189894202261020133 21267235 1 18411429400945546431 21421861 104 18042962069752845914 21452121 103 18271804571582106438 21859007 373 17389089058734553197 22182313 1 18129400274711787023 23402539 116 18271515468585027876 23559900 14 18271257027871542358 26918003 58 18407755932733926552 296302 2 16128375982373210606 3286 77 18189899888617741615 335352 9 18339081488571698549 34797466 226 15267340768556061064 34934 24 18341889658623240391 350125 39 18268153231021176019 3633792 109 18269547244572987309 3680242 22 18263081015993529338 3886686 26 16965172226487006426 392239 28 17703225234458817338 4340502 62 18272933816820027887 460360 51 18266479649389828401 5104073 3 18335704974257006312 59755656 215 18340210679130832806 9709674 26 18270125599819770935 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.9 10.77 2.46 1.32 1.49 0.23 0.29 -0.47 -3.21 -1.02 -0.13 0.36 -0.05 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1142.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.34 10 0.34 14 0.28 15 0.28 18 0.14 19 -0.28 2 -0.68 20 0.45 23 -0.29 24 -0.14 25 0.06 26 -0.14 27 0.54 3 -0.68 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.4 52 0.15 56 0.15 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 11 13 rings 6 15 19 23 24 26 27 rings 6 6 7 8 9 12 14 rings 6 8 9 15 16 18 19 rings 27 8 6 2 0 0 0 0 1 6