PC-Compounds ::= { { id { id cid 13718584 }, atoms { aid { 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 14, 5, 6, 9, 7, 8, 28, 7, 20, 21, 8, 22, 23, 24, 25, 26, 27, 10, 11, 14, 15, 12, 13, 16, 14, 17, 29, 30, 31, 18, 32, 19, 33, 19, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 45, 10, -2 }, { -20876, 10, -4 }, { 19956, 10, -4 }, { 46754, 10, -4 }, { 28779, 10, -4 }, { 26765, 10, -4 }, { 39418, 10, -4 }, { 37459, 10, -4 }, { 642, 10, -3 }, { -76, 10, -4 }, { -1258, 10, -4 }, { -15958, 10, -4 }, { -22589, 10, -4 }, { -14992, 10, -4 }, { 6705, 10, -4 }, { -23305, 10, -4 }, { -36586, 10, -4 }, { -37242, 10, -4 }, { -43876, 10, -4 }, { 33645, 10, -4 }, { 23122, 10, -4 }, { 19727, 10, -4 }, { 31364, 10, -4 }, { 34773, 10, -4 }, { 46504, 10, -4 }, { 43109, 10, -4 }, { 32774, 10, -4 }, { 53538, 10, -4 }, { 6489, 10, -4 }, { 17092, 10, -4 }, { 1679, 10, -4 }, { -18367, 10, -4 }, { -41993, 10, -4 }, { -42919, 10, -4 }, { -54727, 10, -4 } }, y { { 19687, 10, -4 }, { -27238, 10, -4 }, { -2271, 10, -4 }, { 7316, 10, -4 }, { -7904, 10, -4 }, { 3489, 10, -4 }, { 2326, 10, -4 }, { 13402, 10, -4 }, { -3966, 10, -4 }, { -15759, 10, -4 }, { 885, 10, -3 }, { 8312, 10, -4 }, { -391, 10, -3 }, { -16479, 10, -4 }, { -2919, 10, -3 }, { 20219, 10, -4 }, { -4287, 10, -4 }, { 19822, 10, -4 }, { 7581, 10, -4 }, { -16935, 10, -4 }, { -10789, 10, -4 }, { 8579, 10, -4 }, { -4608, 10, -4 }, { 10725, 10, -4 }, { -2339, 10, -4 }, { 16873, 10, -4 }, { 22237, 10, -4 }, { 14303, 10, -4 }, { -34126, 10, -4 }, { -28513, 10, -4 }, { -35664, 10, -4 }, { 29898, 10, -4 }, { -13712, 10, -4 }, { 29063, 10, -4 }, { 7274, 10, -4 } }, z { { 183, 10, -4 }, { -1005, 10, -4 }, { -1248, 10, -4 }, { 1282, 10, -4 }, { 8981, 10, -4 }, { -12853, 10, -4 }, { 12947, 10, -4 }, { -8276, 10, -4 }, { -885, 10, -4 }, { -1175, 10, -4 }, { -93, 10, -4 }, { 36, 10, -3 }, { 62, 10, -4 }, { -721, 10, -4 }, { -1965, 10, -4 }, { 1105, 10, -4 }, { 507, 10, -4 }, { 1546, 10, -4 }, { 1248, 10, -4 }, { 5103, 10, -4 }, { 17925, 10, -4 }, { -19549, 10, -4 }, { -18659, 10, -4 }, { 18265, 10, -4 }, { 19878, 10, -4 }, { -16995, 10, -4 }, { -3765, 10, -4 }, { 4301, 10, -4 }, { 7802, 10, -4 }, { -5289, 10, -4 }, { -9238, 10, -4 }, { 1351, 10, -4 }, { 287, 10, -4 }, { 2123, 10, -4 }, { 1592, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00D1543800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 535105, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40618, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18260826046256498355", "10319926 262 18127671916470305800", "10411042 1 17330555857261452278", "10493431 412 18341620282975721049", "10616163 171 18409451418144979219", "10646746 165 18342455954545985432", "10759866 29 18186526518451127212", "10967382 1 18339082592731721013", "11132069 177 18410573976561529541", "11543360 7 15410883063961041533", "12173636 292 18411696625246720764", "12236239 1 17894911850015136796", "12251169 10 18260825986406511544", "12390115 104 18129679499510756297", "12403814 3 17748823012534063925", "12592029 89 18335991882741769051", "12788726 201 17754746253382544554", "13140716 1 18195531617535510603", "13380535 76 18410012105040804755", "13538477 17 18261391195618264558", "13583140 156 17022619784381028969", "14787075 74 17917136299674342553", "14790565 3 18339940254894452089", "15042514 8 18265900340012179547", "15196674 1 18411137992062511635", "15375358 24 18131633387159306948", "15536298 74 18198906911568177639", "15669948 3 18411135882885617694", "16752209 62 18340204219035750182", "16945 1 18411985771441353007", "1813 80 16951685784612303946", "18186145 218 18058460819579753756", "20510252 161 18272937089759421433", "20715895 44 17683509655407509933", "21267235 1 18335993020623473322", "21524375 3 18335701619929797379", "2334 1 17907579486497655751", "23366157 5 17971760973371194706", "23402539 116 18343011207627829716", "23463225 33 18261671467640096538", "23557571 272 18129951194688333870", "23559900 14 18272661130158632644", "2748010 2 18122352276782001495", "3091708 16 9195220682641351275", "335352 9 18194683661810075406", "350125 39 17978797813486614844", "474 4 17169559716945523924", "495365 180 17274815827670333854", "5104073 3 18121508960338528545", "53812653 166 18272082764950543705", "58051976 378 18340486656169544365", "633830 44 18129945568028066253", "7064713 232 18338791222024273240", "7097593 13 17969767610693388514", "7364860 26 18054789486041382718", "77492 1 17822289128322348734", "9709674 26 18342745112945181118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 787, 10, -2 }, { 257, 10, -2 }, { 87, 10, -2 }, { 202, 10, -2 }, { 137, 10, -2 }, { -2, 10, -2 }, { -363, 10, -2 }, { -8, 10, -1 }, { -111, 10, -2 }, { 17, 10, -2 }, { 87, 10, -2 }, { -9, 10, -2 }, { -43, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 803575, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.12", "11 0.47", "12 0.09", "13 0.09", "14 0.47", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "28 0.36", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 0.37", "6 0.37", "7 0.27", "8 0.27", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 12 13 16 17 18 19 rings", "6 3 4 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }