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ncbi.nlm.nih.gov 2012.11.26 10319926 262 17988934353222866876 10622 236 18119238712950015431 11036077 4 18341328907735084491 11135609 201 17129000962480383672 11370993 144 18130228138601043934 11552529 35 18343015622774984422 11578080 2 18045768238576838765 11582403 64 17128448702426566597 11991303 11 16228550158691317951 12403259 118 17418093217323192592 12422481 6 18339364063514353746 12523318 42 18202562890973051259 12553582 1 17241059759318247748 12596602 18 18131068238947437392 12633257 1 18412832365161333344 13004483 165 18128532872249602199 13009979 54 18263374753312840119 13103583 49 18341055129535401792 13583140 156 17203885258335052210 13782708 43 17386279876009563170 14114206 34 15574984044651136244 14178342 30 18342184353392996965 14844126 61 18343022229126269891 14856354 85 18271814506015542396 14950920 106 18272082799505850984 15188451 53 18341888627836266599 15250474 111 18410574007038231586 15348495 7 18060413613072155928 15352257 5 18269561555583853038 15537594 2 17967820392912140058 15842332 3 18045811089111707221 16114785 44 18051960429596386325 17780758 139 18342453742363463048 17857418 61 18259979379939123898 17913733 40 15841558466021201270 17980427 26 17116907025590439213 1813 80 17603879900359780956 18927931 339 16733272240001413640 19141452 34 18335423439493754693 19438510 23 15983433845931990633 20028762 73 18411132572189265890 20642791 239 11599434712902091531 21033648 29 17983032058799650721 21315759 148 17988925566168477306 21756936 100 17559951199102479160 23522609 53 18117306729992837644 23559900 14 18198896097310252353 25147074 1 18261406588939478364 3633792 109 18267856191336608397 397830 11 18058717109801658200 4098825 35 10737274732469326752 463206 1 17836647801020763823 484985 159 18261660515969695711 5104073 3 18271513265878819736 513202 73 17386561354321209646 559249 180 18333166163981680979 5924683 9 18342738537639939819 7064713 232 18341620290974460875 7970288 3 16805619074111105056 9981440 41 16414924024288542337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.14 14.05 3.29 1.72 20.26 1.98 0.32 8.12 -6.21 -4.93 0.23 -0.39 -1.07 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.079 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 24 19 9 27 10 28 3 8 15 23 4 7 21 13 26 2 6 25 14 22 17 20 18 5 11 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.62 12 0.31 13 0.05 14 -0.15 15 -0.15 16 -0.05 17 -0.15 18 -0.2 19 -0.15 2 0.3 20 0.14 21 0.36 22 0.16 23 -0.15 24 -0.15 25 0.16 26 -0.15 28 0.15 29 0.15 3 -0.71 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 10 11 hydrophobe 5 2 3 16 18 20 rings 6 1 12 13 17 19 22 rings 6 4 21 23 24 25 26 rings 6 6 7 8 9 14 15 rings 26 0 0 0 0 0 0 0 1 4