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0.1623 1.1752 0.6628 -1.0266 -3.1374 -2.5044 -2.421 -0.3875 -1.1288 -4.7778 -5.5306 -3.2543 -5.6866 -2.8375 1.7989 3.2662 3.898 4.0124 5.276 5.3904 6.0222 3.0363 0.6148 -0.6929 -0.6491 0.9747 1.2511 2.1668 1.4305 -0.1713 -2.915 -0.7139 -5.2666 -6.4853 -4.176 -2.4902 1.4968 -5.9528 -4.7647 -6.478 -2.6926 -1.9017 -3.6035 3.5161 5.7749 7.095 4.0119 2.53 2.4252 -1.8506 -1.8835 -2.2867 0.3145 2.5315 0.0733 -1.9487 0.0296 3.2319 3.212 4.2452 4.5639 1.371 0.2893 -0.9544 1.4693 0.115 -1.0702 -1.3285 1.1043 -3.3689 1.7396 -3.8712 -1.1248 -0.8891 -0.1802 -1.3872 0.0308 -1.1762 -0.4671 -0.534 2.5557 3.7394 3.3383 2.6472 5.1287 3.7809 4.9939 5.2732 2.4347 -2.0638 1.8557 0.6585 -3.8775 -3.5977 0.9224 0.9895 2.2275 2.4954 -4.9558 -3.4142 -3.6461 -1.9378 0.583 -0.2936 -0.7543 -1.4649 -0.0096 2.6739 0.0753 0.0912 -1.9613 0.0496 0.0631 0.0795 0.0718 1.2533 -1.1639 0.7331 -0.6606 0.058 0.0636 0.0738 0.0555 0.0684 0.0766 0.073 0.054 0.0901 1.4203 -1.2768 0.0826 0.1125 -0.9092 1.1806 -0.8628 1.227 0.2054 -3.0974 1.9835 1.7211 -1.8882 -1.6346 1.3729 0.6685 -1.3098 -0.5984 0.0437 0.0903 -0.698 -0.2462 0.3935 0.8407 0.0749 2.1727 1.7511 1.3988 -1.2538 -1.6126 -2.0267 1.9768 -1.6546 0.2265 -3.5422 -2.8232 -3.8371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A435600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.4323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122906693110172163 10369192 42 16916773107901640144 10675989 125 17255113451463915765 10940486 97 18412263965221500173 1100329 8 18411142458902573609 11578080 2 17823956004597664629 11963148 33 17258491678901645959 12156800 1 14618541076493590380 12166972 35 17675926482776691052 12236239 1 17967533458741962418 12342043 65 17416702254427237838 12616971 3 17676209065338382294 12788726 201 18261962830111739688 13782708 43 17202497606463867822 14068700 675 18271800263903793737 14294032 229 18049453543459414760 14394314 77 18335417933018640496 14790565 3 18051705339136316913 15664445 248 18270981088849356300 15927050 60 17692533729582903692 17349148 13 17821731603018513706 17492 89 18049438446786272635 1813 80 18200888334611058333 19319366 153 17895478033763019243 19841028 212 17835521897399605347 20511986 3 18040987449531713446 20600515 1 18273217482230241465 20642791 105 17898280611476861404 21033648 29 17203609268074075387 21792964 463 17024054591574624708 22311459 1 18411418445386541459 22956985 138 17975676601029258434 23366157 5 17973443492544324157 23557571 272 18130233636296423884 23559900 14 18267858566273882489 27425 322 13254215247649251240 3004659 81 18186807959131832054 3178227 256 18336564729086090513 335352 9 18410572882342083317 3411729 13 18127690646264228360 3504750 166 18119784956198067322 3680242 22 18334018280781664816 4280585 95 18338221747777645529 4409770 3 17899396615894903861 463206 1 18259985993819858650 469060 322 18340215072676694216 5104073 3 18339929311232574545 7399639 24 17774436063152211086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.38 13.83 4.75 1.74 4.33 3.98 -0.53 -8.45 5.28 -2.89 -0.07 3.13 -0.31 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 9 5 7 6 8 12 2 4 3 13 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 0.37 13 0.1 14 0.12 15 0.12 16 -0.15 17 0.12 18 -0.15 19 0.69 2 -0.57 20 0.3 21 0.3 24 0.54 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.11 3 -0.57 30 -0.15 31 0.28 4 -0.36 40 0.15 41 0.15 46 0.37 5 -0.84 53 0.15 54 0.15 55 0.15 6 -0.48 7 -0.48 8 -0.55 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 5 5 9 10 11 12 rings 5 6 7 14 15 19 rings 6 13 14 15 16 17 18 rings 6 25 26 27 28 29 30 rings 31 0 0 0 0 0 0 0 1 2