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1.1107 0.2311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005702A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.161 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18410575068063763882 1100329 8 18339082704290230840 11135926 11 18410852158290276671 11828532 37 18335432312854373334 12440605 4 18052830152495458249 12838862 33 18337093640801282592 13402501 40 18410577284277236692 1361 2 18411418410298108131 14028597 1 17845950558639110769 14117953 113 18410858759116895188 14394314 77 18268435633279137824 14725015 67 18341046338043191336 14784336 7 17988074612761572425 15320294 125 18041263415199955450 15320467 1 18410857638420678218 15328829 1 17702961262180654713 15351339 4 18263075518308731448 15439362 3 18194398033585152284 15483637 11 17977385267373266602 15890870 6 18334014986879657606 15927050 60 17764032363502669712 16067689 302 18411989074530329111 16112460 7 18342185509093446192 16664035 1 18412545409770060152 16728300 4 17606656064916284026 19315958 150 18269836574850145424 19611394 137 18115324344391934779 20028762 73 18272651246774454086 20465049 17 18187646929110262672 20721686 56 18335426707958962754 21304304 249 18411703175826318636 21344244 246 18411696561207963167 21781051 124 17969804014530026139 22311459 1 18410013229931605833 23559900 14 18269550722594995217 23569917 315 18341618178590010799 3178227 256 18336840766048635217 3298306 158 18260827116135806695 335352 9 18410294744006355020 3383291 50 18411417319450378482 340366 18 18042125534298101181 38695281 34 18410854395541093139 3882209 13 17324609234015173363 484989 97 18264492961012792739 59755656 215 18261109647252498622 6138700 20 18410012121872455893 6679774 75 18115572859451817666 6700243 42 16621258199826407686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 18.03 5.06 0.96 6.12 3.65 -0.09 -1.65 -1.93 -4.61 0.27 1.1 0.05 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 11 4 7 6 3 13 9 2 15 12 10 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.28 10 -0.15 11 0.15 12 0.23 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.13 3 -0.52 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.27 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.54 8 0.91 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 7 donor 3 5 6 9 cation 5 1 14 15 19 20 rings 5 5 6 9 10 12 rings 6 10 12 16 18 21 22 rings 6 17 24 25 27 28 29 rings 6 26 30 31 32 33 34 rings 34 0 0 0 1 1 0 0 1 2