PC-Compounds ::= { { id { id cid 59033965 }, 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, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 4, 7, 5, 20, 7, 9, 11, 12, 6, 8, 7, 13, 14, 15, 16, 10, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop 2, lbottom 8, right 6, rtop 7, rbottom 13, parity same, type planar } }, 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 { { -10022, 10, -4 }, { 29658, 10, -4 }, { 3013, 10, -4 }, { -21859, 10, -4 }, { 25596, 10, -4 }, { 12665, 10, -4 }, { 1686, 10, -4 }, { 36616, 10, -4 }, { -33726, 10, -4 }, { -43626, 10, -4 }, { -22365, 10, -4 }, { -21493, 10, -4 }, { 9859, 10, -4 }, { 4344, 10, -3 }, { 32836, 10, -4 }, { 42317, 10, -4 }, { -34275, 10, -4 }, { -52003, 10, -4 }, { -43569, 10, -4 }, { 21922, 10, -4 } }, y { { -3207, 10, -4 }, { 10236, 10, -4 }, { 15722, 10, -4 }, { 4841, 10, -4 }, { -2904, 10, -4 }, { -633, 10, -3 }, { 3629, 10, -4 }, { -13053, 10, -4 }, { -4108, 10, -4 }, { -4825, 10, -4 }, { 10752, 10, -4 }, { 11646, 10, -4 }, { -16786, 10, -4 }, { -11181, 10, -4 }, { -23283, 10, -4 }, { -12428, 10, -4 }, { -10345, 10, -4 }, { -11527, 10, -4 }, { 1196, 10, -4 }, { 1609, 10, -3 } }, z { { -1827, 10, -4 }, { 1633, 10, -4 }, { 339, 10, -4 }, { -1998, 10, -4 }, { 444, 10, -4 }, { -618, 10, -4 }, { -605, 10, -4 }, { 428, 10, -4 }, { -338, 10, -3 }, { 5585, 10, -4 }, { 7223, 10, -4 }, { -10582, 10, -4 }, { -1536, 10, -4 }, { -7924, 10, -4 }, { -534, 10, -4 }, { 9753, 10, -4 }, { -12263, 10, -4 }, { 3989, 10, -4 }, { 14602, 10, -4 }, { 1554, 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 "0384C96D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 12506, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "10219947 1 18273496779769068983", "11062470 55 12319736964463149743", "12032990 46 18408888408061749422", "12932764 1 17203315715569959997", "14252887 29 18201727223428845086", "14325111 11 18410291406563350277", "177051 138 18408603634708436950", "190213 19 18113616789811036263", "20281407 28 17894351077267236803", "20645477 70 18339916035383504943", "20871998 22 18057893446142437710", "21293036 1 12685096990386883999", "22485316 2 18334009501979255259", "449060 62 18271245040502014488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18819, 10, -2 }, { 757, 10, -2 }, { 119, 10, -2 }, { 64, 10, -2 }, { 349, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { -246, 10, -2 }, { -76, 10, -2 }, { -73, 10, -2 }, { -4, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 355878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 116, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 35, 38, 28, 26, 3, 2, 34, 37, 14, 15, 36, 32, 30, 4, 29, 10, 27, 12, 19, 11, 20, 18, 8, 16, 6, 17, 24, 22, 25, 23, 21, 5, 13, 9, 31, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.43", "10 -0.3", "13 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.45", "3 -0.57", "4 0.42", "5 -0.06", "6 -0.14", "7 0.71", "8 0.14", "9 -0.29" } }, { 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 { 4, 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 { "3", "1 10 hydrophobe", "1 2 donor", "1 3 acceptor" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }