PC-Compounds ::= { { id { id cid 7907 }, 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 }, element { c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 8, 9, 4, 5, 10, 6, 7, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 21, 22, 23 }, conformers { { x { { 858, 10, -4 }, { -13833, 10, -4 }, { 11221, 10, -4 }, { -15956, 10, -4 }, { -18418, 10, -4 }, { 10873, 10, -4 }, { 25256, 10, -4 }, { 1652, 10, -4 }, { 3469, 10, -4 }, { -19908, 10, -4 }, { 9273, 10, -4 }, { -26524, 10, -4 }, { -10377, 10, -4 }, { -14735, 10, -4 }, { -29138, 10, -4 }, { -13203, 10, -4 }, { -16781, 10, -4 }, { 3659, 10, -4 }, { 9739, 10, -4 }, { 20472, 10, -4 }, { 32719, 10, -4 }, { 28092, 10, -4 }, { 25753, 10, -4 } }, y { { 6566, 10, -4 }, { 2834, 10, -4 }, { 1383, 10, -4 }, { -12279, 10, -4 }, { 9493, 10, -4 }, { -13831, 10, -4 }, { 5835, 10, -4 }, { 17499, 10, -4 }, { 2766, 10, -4 }, { 6743, 10, -4 }, { 586, 10, -3 }, { -14253, 10, -4 }, { -17849, 10, -4 }, { -1642, 10, -3 }, { 782, 10, -3 }, { 5522, 10, -4 }, { 20314, 10, -4 }, { -17161, 10, -4 }, { -19041, 10, -4 }, { -17298, 10, -4 }, { 2832, 10, -4 }, { 1442, 10, -4 }, { 16733, 10, -4 } }, z { { -7173, 10, -4 }, { -4338, 10, -4 }, { 3, 10, -1 }, { -3412, 10, -4 }, { 8673, 10, -4 }, { 4471, 10, -4 }, { -1221, 10, -4 }, { -7826, 10, -4 }, { -17146, 10, -4 }, { -12598, 10, -4 }, { 12816, 10, -4 }, { -5708, 10, -4 }, { -10972, 10, -4 }, { 6596, 10, -4 }, { 10201, 10, -4 }, { 17438, 10, -4 }, { 8321, 10, -4 }, { 1192, 10, -3 }, { -5065, 10, -4 }, { 8537, 10, -4 }, { 6212, 10, -4 }, { -10848, 10, -4 }, { -2184, 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 "00001EE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 157557, 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 { 10149, 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 { "16714656 1 18261391221298371710", "18185500 45 18336539512288466727", "20096714 4 18342175527198338576", "21040471 1 18129100030796109345", "23552333 60 18262216894343429467", "23552423 10 18261390018681447334", "24536 1 17916853634643199798", "29004967 10 17240491277341454000", "5084963 1 18262510511276938948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 3, 10, 0 }, { 136, 10, -2 }, { 88, 10, -2 }, { 84, 10, -2 }, { 45, 10, -2 }, { -4, 10, -2 }, { -41, 10, -2 }, { -2, 10, -1 }, { -17, 10, -2 }, { -11, 10, -2 }, { -2, 10, -1 }, { -1, 10, -1 }, { -41, 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 { 252736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 973, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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 { "2", "3 2 4 5 hydrophobe", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 7, 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 } } }