PC-Compounds ::= { { id { id cid 472107 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 5, 6, 13, 7, 20, 21, 4, 5, 8, 6, 7, 9, 12, 14, 15, 10, 16, 11, 17, 11, 18, 19 }, order { single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -914, 10, -4 }, { -30777, 10, -4 }, { 46, 10, -4 }, { -13503, 10, -4 }, { 7736, 10, -4 }, { -1377, 10, -3 }, { -25247, 10, -4 }, { 6525, 10, -4 }, { 21637, 10, -4 }, { 20424, 10, -4 }, { 27844, 10, -4 }, { -21938, 10, -4 }, { 1838, 10, -4 }, { -22594, 10, -4 }, { -32982, 10, -4 }, { 895, 10, -4 }, { 27422, 10, -4 }, { 25475, 10, -4 }, { 3863, 10, -3 }, { -38974, 10, -4 }, { -24036, 10, -4 } }, y { { 19766, 10, -4 }, { -11255, 10, -4 }, { -2404, 10, -4 }, { 1804, 10, -4 }, { 9057, 10, -4 }, { 15483, 10, -4 }, { -6856, 10, -4 }, { -14902, 10, -4 }, { 8642, 10, -4 }, { -15469, 10, -4 }, { -3865, 10, -4 }, { 22565, 10, -4 }, { 29394, 10, -4 }, { -15597, 10, -4 }, { -1384, 10, -4 }, { -24048, 10, -4 }, { 1767, 10, -3 }, { -25081, 10, -4 }, { -4537, 10, -4 }, { -17066, 10, -4 }, { -17264, 10, -4 } }, z { { -773, 10, -4 }, { -791, 10, -3 }, { 1525, 10, -4 }, { 2632, 10, -4 }, { -607, 10, -4 }, { 1177, 10, -4 }, { 4925, 10, -4 }, { 2134, 10, -4 }, { -2169, 10, -4 }, { 592, 10, -4 }, { -1527, 10, -4 }, { 1348, 10, -4 }, { -2138, 10, -4 }, { 10971, 10, -4 }, { 10431, 10, -4 }, { 3767, 10, -4 }, { -3818, 10, -4 }, { 1049, 10, -4 }, { -27, 10, -2 }, { -6188, 10, -4 }, { -12647, 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 "0007342B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 150237, 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 { 30538, 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 18334301928827016148", "12423570 1 11785248380633410348", "12897270 3 18408324380087257158", "14128692 85 18342742918105752431", "15757776 16 18339350972163664503", "16945 1 18336272352421825464", "20201158 50 18260828223973982387", "20871998 184 18128256688271615175", "21040471 1 18408892823815442504", "21501502 16 18337112246235410576", "23552423 10 18188217494030045834", "241688 4 18335986350586755176", "2748010 2 18337673018640406356", "5084963 1 18272093777309883650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21641, 10, -2 }, { 392, 10, -2 }, { 185, 10, -2 }, { 69, 10, -2 }, { 7, 10, -1 }, { 29, 10, -2 }, { 2, 10, -2 }, { -134, 10, -2 }, { 42, 10, -2 }, { 5, 10, -2 }, { 4, 10, -2 }, { 19, 10, -2 }, { -9, 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 { 471461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1205, 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 { 2, 1, 4, 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 0.03", "10 -0.15", "11 -0.15", "12 0.15", "13 0.27", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "4 -0.18", "5 -0.15", "6 -0.3", "7 0.45", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 3 4 5 6 rings", "6 3 5 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }