14687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 8 47 21 50 4 5 9 23 7 8 14 6 13 24 10 11 25 10 26 27 12 19 12 28 29 30 31 15 17 32 33 34 16 35 36 37 38 39 16 20 40 41 18 42 43 21 44 45 22 21 46 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 3 4 9 5 23 2 1 4 3 8 7 14 2 1 5 3 6 13 24 1 1 6 5 11 10 25 2 1 8 1 12 4 19 2 1 11 6 17 15 32 2 1 21 2 18 20 48 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.7325 -6.2285 1.5415 2.3091 0.0893 -0.6495 1.6031 3.7363 2.4652 0.1119 -2.1288 3.89 -0.6413 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-0.8323 1.7265 3.5163 0.9851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000395F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410848902114267839 10366900 7 18113910350519782539 11132069 177 18202001023525402887 11796584 16 16732697242865233163 12236239 1 17894634725655576884 12403259 415 17775560914923632896 12403814 3 18114181922024776957 12553582 1 18411695478532637557 12633257 1 18411416219954340883 12788726 201 18408892806192981929 12839892 36 18339910533208716707 13140716 1 18268986660223178579 13224815 77 18410855468855376421 13533116 47 17603579707936803915 13583140 156 17677029309575874460 13675066 3 17561081397374117197 13862211 1 18411415129412585631 14081887 123 18130499747900634833 14178342 30 18125720089176753192 14341114 328 18410292523249715611 15196674 1 18341334487055811853 15342168 16 15266198402087218224 15536298 74 18130515192550264069 15788980 27 17167857569728860887 16945 1 18340206271871673820 17349148 13 18259702298270851659 17492 89 18262515888275995594 1813 80 17748834011844978509 18681886 176 18342180011898758124 19050596 39 18409166619211474707 19141452 34 17988928903215570495 19784866 240 16805600313773278098 200 152 18060418045494138127 20028762 73 18201715193247016447 20261772 1 18273214213807511055 20715895 44 17901093128251403397 21033648 29 17131255879690843162 21267235 1 18340499919176032887 21421861 104 18261674761901462850 22182313 1 18058450898152384205 22646028 1 17894628140943269371 23402539 116 18343297094068878767 23503953 91 18131347535842809377 23557571 272 18059301971781658141 23559900 14 18129105519954374070 2748010 2 17983012246045903406 2871803 45 18409448089871917893 296302 2 14333120901231488027 3004659 81 18334297569519710381 3286 77 17967526857287408268 335352 9 18413393120154020525 34934 24 18412825785761838503 350125 39 18412548729911245732 3680242 22 18336830801486936931 4072396 5 18411411796259481547 4340502 62 17095519647728985968 465052 167 18259989275000481018 474 4 17387139878322276412 495365 180 16272205301968939742 5104073 3 18339645654623376683 5374978 207 18410009948629436817 59755656 215 18339649940405281951 7064713 232 18060140925266190609 7097593 13 17754442470171228938 9709674 26 18341341040970586663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 10.47 2.06 1.33 7.36 0.56 -0.33 -1.95 -2.78 0.23 -0.01 -1.87 -0.47 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 11 0.14 15 -0.28 16 0.14 19 -0.2 2 -0.68 20 -0.29 21 0.42 22 -0.18 46 0.15 47 0.4 49 0.18 50 0.4 8 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 5 3 4 8 9 12 rings 6 11 15 17 18 20 21 rings 6 3 4 5 6 7 10 rings 6 5 6 11 13 15 16 rings 22 7 7 0 0 0 0 0 1 1