PC-Compounds ::= { { id { id cid 56923559 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { br, br, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 13 }, aid2 { 9, 10, 11, 14, 15, 7, 8, 12, 10, 16, 9, 17, 11, 11, 13, 18, 14, 15 }, order { single, single, single, triple, triple, double, single, single, single, single, double, single, single, double, double, single, 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 }, conformers { { x { { 24077, 10, -4 }, { 31868, 10, -4 }, { 3898, 10, -3 }, { -49327, 10, -4 }, { -21538, 10, -4 }, { -63, 10, -3 }, { 776, 10, -3 }, { 4537, 10, -4 }, { 18093, 10, -4 }, { 21316, 10, -4 }, { 26483, 10, -4 }, { -14769, 10, -4 }, { -25193, 10, -4 }, { -38501, 10, -4 }, { -23155, 10, -4 }, { 3661, 10, -4 }, { -1989, 10, -4 }, { -16749, 10, -4 } }, y { { 29066, 10, -4 }, { -2691, 10, -3 }, { 3074, 10, -4 }, { -7785, 10, -4 }, { 16266, 10, -4 }, { -4107, 10, -4 }, { -14458, 10, -4 }, { 8702, 10, -4 }, { 11159, 10, -4 }, { -12001, 10, -4 }, { 808, 10, -4 }, { -6669, 10, -4 }, { -956, 10, -4 }, { -4731, 10, -4 }, { 8544, 10, -4 }, { -24429, 10, -4 }, { 16752, 10, -4 }, { -14147, 10, -4 } }, z { { -7229, 10, -4 }, { 7455, 10, -4 }, { 1877, 10, -4 }, { -6603, 10, -4 }, { 18756, 10, -4 }, { -4473, 10, -4 }, { -35, 10, -3 }, { -6425, 10, -4 }, { -4251, 10, -4 }, { 1824, 10, -4 }, { -126, 10, -4 }, { -6741, 10, -4 }, { -214, 10, -4 }, { -3745, 10, -4 }, { 10243, 10, -4 }, { 1159, 10, -4 }, { -9757, 10, -4 }, { -14416, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036495A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 422695, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "11471102 20 18333446564857839214", "11471102 22 17968104109450127328", "13009979 54 18058456400221956426", "13140716 1 18045773748755121488", "13296909 8 17487603144350976283", "14144814 61 18411983524709246527", "14251717 144 18334290972318224294", "14787075 74 17548988101320029591", "15375462 478 18059285487887060655", "15442244 35 18266459810698433150", "16945 1 18260553329192773540", "200 152 18343013402946987551", "20279233 1 16877946026959879067", "20559304 39 18202845456744743664", "20645477 70 18113328696095108775", "20671657 1 18409455816771369006", "20871998 22 18194959635282261486", "21524375 3 18197506331713335388", "2255824 54 18408608071684044982", "22802520 49 12678639480997576331", "23048698 100 18337111262651074045", "23402539 116 17346591993838703861", "23419403 2 15329556273695098742", "23526113 38 17313099713899026328", "23557571 272 15698006232035250545", "23559900 14 18408878542675130811", "23598291 2 18198070183367074602", "2748010 2 18046608033335974700", "312423 11 18272104776684328659", "4175511 71 18121516660676650228", "474 4 18263925621433924780", "537710 114 18130227176739424393", "54173680 148 17614270066758042310", "6992083 37 17981614770777130561", "7364860 26 18409165541385472358", "7615 1 18271533013542626609", "77492 1 18273498974666097271" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30475, 10, -2 }, { 72, 10, -1 }, { 265, 10, -2 }, { 107, 10, -2 }, { 61, 10, -1 }, { 64, 10, -2 }, { -45, 10, -2 }, { -176, 10, -2 }, { 7, 10, -2 }, { -362, 10, -2 }, { -12, 10, -2 }, { 72, 10, -2 }, { 33, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 614339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.11", "10 0.11", "11 -0.17", "12 -0.18", "13 0.13", "14 0.49", "15 0.49", "16 0.15", "17 0.15", "18 0.15", "2 -0.11", "3 -0.83", "4 -0.56", "5 -0.56", "6 0.03", "7 -0.15", "8 -0.15", "9 0.11" } }, { 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 { 1, 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 { "5", "1 1 hydrophobe", "1 2 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 1 } } }