PC-Compounds ::= { { id { id cid 53440002 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 12 }, aid2 { 7, 20, 4, 4, 8, 10, 18, 19, 7, 9, 12, 8, 11, 10, 13, 11, 14, 15, 16, 17 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, 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, 19, 20 }, conformers { { x { { 8681, 10, -4 }, { 27141, 10, -4 }, { 27148, 10, -4 }, { 21115, 10, -4 }, { -22907, 10, -4 }, { -12918, 10, -4 }, { 985, 10, -4 }, { 6957, 10, -4 }, { -20848, 10, -4 }, { -14878, 10, -4 }, { -975, 10, -4 }, { -19501, 10, -4 }, { -31693, 10, -4 }, { 3661, 10, -4 }, { -16663, 10, -4 }, { -16572, 10, -4 }, { -30425, 10, -4 }, { -32987, 10, -4 }, { -18591, 10, -4 }, { 18121, 10, -4 } }, y { { 21324, 10, -4 }, { -4493, 10, -4 }, { -4476, 10, -4 }, { -3909, 10, -4 }, { -24493, 10, -4 }, { 11183, 10, -4 }, { 1005, 10, -3 }, { -2556, 10, -4 }, { -291, 10, -4 }, { -12898, 10, -4 }, { -14029, 10, -4 }, { 24588, 10, -4 }, { 547, 10, -4 }, { -23875, 10, -4 }, { 30211, 10, -4 }, { 3027, 10, -3 }, { 2379, 10, -3 }, { -23673, 10, -4 }, { -33639, 10, -4 }, { 1907, 10, -3 } }, z { { 0, 10, 0 }, { -10978, 10, -4 }, { 10974, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 7, 10, -4 }, { 1, 10, -3 }, { 2, 10, -4 }, { -2, 10, -4 }, { 13, 10, -4 }, { 8959, 10, -4 }, { -8888, 10, -4 }, { -61, 10, -4 }, { 17, 10, -4 }, { 24, 10, -4 }, { 6, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F6E0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 46826, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35602, 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 { "1 1 17473539153707357765", "11206711 2 18409444752766887653", "12423570 1 16547464455842611223", "12524768 44 18053668258858231703", "12716758 59 18269558226007635030", "14128692 85 18266470977682000686", "161256 15 18124321767857263372", "16945 1 18410856542723709959", "193761 8 18266458883286664741", "20645476 183 17898029948410370350", "20645477 70 17331114409273981175", "20871998 184 18273213118580405111", "20871998 22 18197224856283002254", "21040471 1 18194402178005819013", "22802520 49 17986406485648902614", "2334 1 18050286165707744427", "23552423 10 18044095884835729237", "23559900 14 18055918693954102526", "2748010 2 18194959871309601799", "5084963 1 18131637776568248235", "81228 2 18411417310944566867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21938, 10, -2 }, { 346, 10, -2 }, { 246, 10, -2 }, { 74, 10, -2 }, { 189, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -22, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { 0, 10, 0 }, { 41, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 461352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "17", "1 -0.53", "10 0.1", "11 -0.15", "12 0.14", "13 0.15", "14 0.15", "18 0.4", "19 0.4", "2 -0.52", "20 0.45", "3 -0.52", "4 0.91", "5 -0.9", "6 -0.14", "7 0.08", "8 0.13", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 18 } } }