PC-Compound ::= { id { id cid 29625 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { br, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 5, 10, 4, 5, 6, 10, 11, 12, 7, 8, 13, 9, 14, 9, 15, 16 }, order { single, triple, single, single, double, single, single, single, double, 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 }, conformers { { x { { 299, 10, -3 }, { 3236, 10, -3 }, { 677, 10, -4 }, { 14732, 10, -4 }, { -5731, 10, -4 }, { -6041, 10, -4 }, { -18858, 10, -4 }, { -19169, 10, -4 }, { -25577, 10, -4 }, { 24617, 10, -4 }, { 16978, 10, -4 }, { 15942, 10, -4 }, { -1193, 10, -4 }, { -24016, 10, -4 }, { -244, 10, -2 }, { -35797, 10, -4 } }, y { { -26479, 10, -4 }, { 5279, 10, -4 }, { 2072, 10, -4 }, { 2051, 10, -4 }, { -9654, 10, -4 }, { 14276, 10, -4 }, { -9177, 10, -4 }, { 14753, 10, -4 }, { 3027, 10, -4 }, { 3852, 10, -4 }, { -6922, 10, -4 }, { 10239, 10, -4 }, { 23513, 10, -4 }, { -18208, 10, -4 }, { 24256, 10, -4 }, { 3401, 10, -4 } }, z { { 1376, 10, -4 }, { -9585, 10, -4 }, { 4619, 10, -4 }, { 9707, 10, -4 }, { 621, 10, -4 }, { 3925, 10, -4 }, { -407, 10, -3 }, { -767, 10, -4 }, { -4765, 10, -4 }, { -1061, 10, -4 }, { 15564, 10, -4 }, { 16934, 10, -4 }, { 698, 10, -3 }, { -7231, 10, -4 }, { -1313, 10, -4 }, { -842, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000073B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 208644, 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 { 15223, 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 { "11206711 2 18339062878900534485", "12423570 1 11934176272637197259", "12716758 59 18340486767880482626", "12897270 3 18412822490809817852", "13024252 1 12396574178248662641", "13380535 21 18268998587885247787", "15775835 57 17821730541808047036", "161256 15 17183628135241059435", "16945 1 18341316843330218337", "20645464 45 17845069926580570728", "20645476 183 18040713709954730510", "20653085 51 17895207609705057468", "21040471 1 18339908342859207083", "23552423 10 18121212087213139747", "23559900 14 18201718454112695128", "2748010 2 17906433769595742191", "29004967 10 15769488815635338104", "369184 2 10303816466621269100", "5084963 1 18059855111987440913", "528862 383 18046904883668214683", "57177213 63 18335984151568579223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20676, 10, -2 }, { 368, 10, -2 }, { 216, 10, -2 }, { 86, 10, -2 }, { 158, 10, -2 }, { 166, 10, -2 }, { -1, 10, -2 }, { -14, 10, -1 }, { 116, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 32, 10, -2 }, { -7, 10, -2 }, { -24, 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 { 412181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 3, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 -0.11", "10 0.36", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.56", "3 -0.14", "4 0.34", "5 0.11", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 hydrophobe", "1 2 acceptor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } }