PC-Compounds ::= { { id { id cid 5280707 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18 }, aid2 { 9, 13, 11, 18, 16, 6, 6, 13, 16, 25, 26, 10, 11, 16, 10, 12, 19, 15, 14, 20, 14, 21, 17, 22, 18, 23, 24 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 11, lbottom 16, right 10, rtop 19, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 16171, 10, -4 }, { -33992, 10, -4 }, { -1869, 10, -4 }, { 50874, 10, -4 }, { 34933, 10, -4 }, { 38616, 10, -4 }, { -4242, 10, -4 }, { -132, 10, -2 }, { 8664, 10, -4 }, { -5573, 10, -4 }, { -27458, 10, -4 }, { 16365, 10, -4 }, { 29063, 10, -4 }, { 29714, 10, -4 }, { -36011, 10, -4 }, { -5948, 10, -4 }, { -48936, 10, -4 }, { -47172, 10, -4 }, { -1029, 10, -3 }, { 12978, 10, -4 }, { 38656, 10, -4 }, { -33553, 10, -4 }, { -58358, 10, -4 }, { -53913, 10, -4 }, { -7627, 10, -4 }, { 525, 10, -4 } }, y { { -643, 10, -4 }, { -11936, 10, -4 }, { 2027, 10, -3 }, { 3128, 10, -4 }, { 16934, 10, -4 }, { 5617, 10, -4 }, { 14841, 10, -4 }, { -252, 10, -4 }, { -11423, 10, -4 }, { -11258, 10, -4 }, { -552, 10, -4 }, { -21838, 10, -4 }, { -4218, 10, -4 }, { -1716, 10, -3 }, { 9964, 10, -4 }, { 1249, 10, -3 }, { 4697, 10, -4 }, { -866, 10, -3 }, { -20836, 10, -4 }, { -31609, 10, -4 }, { -22604, 10, -4 }, { 20198, 10, -4 }, { 9975, 10, -4 }, { -16753, 10, -4 }, { 8423, 10, -4 }, { 23175, 10, -4 } }, z { { -2946, 10, -4 }, { -3876, 10, -4 }, { -4535, 10, -4 }, { -1263, 10, -4 }, { -7513, 10, -4 }, { -3201, 10, -4 }, { 17523, 10, -4 }, { 621, 10, -4 }, { 196, 10, -4 }, { -1096, 10, -4 }, { -775, 10, -4 }, { 4534, 10, -4 }, { -566, 10, -4 }, { 4048, 10, -4 }, { 748, 10, -4 }, { 4068, 10, -4 }, { -1598, 10, -4 }, { -4368, 10, -4 }, { -3183, 10, -4 }, { 7685, 10, -4 }, { 6744, 10, -4 }, { 3222, 10, -4 }, { -1306, 10, -4 }, { -6764, 10, -4 }, { 24623, 10, -4 }, { 20803, 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 "005093C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40637, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45768, 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 { "10090160 65 18260261949705434786", "11471102 20 18335136475321940910", "11806522 49 18339920515313663887", "12236239 1 18343019982246080214", "13760787 5 18410853223062325311", "14251764 18 18272657840735962201", "14573314 32 14333137325714020369", "14576447 43 18270388512322478655", "14787075 74 18338796818377001363", "14993402 34 17775281677508786887", "15048467 5 18335420141249041245", "15196674 1 18410292471852513167", "15375462 189 18342174453931450379", "15415430 112 18202279242938431255", "15536298 74 18412546474968649054", "15852999 172 15141253087387805986", "18186145 218 16660929881057656947", "18785283 64 17606423178693868565", "200 152 18341892969953237810", "20281475 54 18342451505065407251", "20645477 70 18336825286591296431", "21267235 1 18410582755570160815", "23402539 116 18272927241641952862", "23402655 69 18411696552506641615", "23557571 272 17417248715520836466", "23559900 14 18124869067140216874", "296302 2 18113902649901967723", "34797466 226 16630247012494061737", "34934 24 18411414020788861807", "4340502 62 17240485810159401147", "449060 62 18411700971912015906", "474 4 18040721402393826772", "4990 188 17917437522952657494", "5104073 3 18336546023706860107", "537710 114 18341895194651332177", "9709674 26 18335989657659267059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33112, 10, -2 }, { 917, 10, -2 }, { 193, 10, -2 }, { 82, 10, -2 }, { 169, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 23, 10, -2 }, { 156, 10, -2 }, { -91, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { 23, 10, -2 }, { -75, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 723633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1806, 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 "2012.02.08" }, value ivec { 1, 38, 35, 40, 9, 27, 41, 4, 34, 32, 11, 24, 6, 42, 37, 7, 36, 15, 2, 39, 13, 5, 28, 20, 22, 19, 46, 44, 12, 30, 8, 31, 10, 17, 18, 26, 29, 33, 3, 23, 16, 43, 14, 45, 21, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 -0.11", "11 0.09", "12 -0.15", "13 0.22", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.01", "19 0.15", "2 -0.28", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "3 -0.57", "4 -0.52", "5 -0.52", "6 0.96", "7 -0.8", "8 0.06", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 donor", "5 1 9 12 13 14 rings", "5 2 11 15 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }