PC-Compounds ::= { { id { id cid 14242 }, 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 { o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 11 }, aid2 { 8, 10, 9, 11, 8, 9, 6, 7, 12, 13, 8, 14, 15, 9, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, double, 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 { { -36033, 10, -4 }, { 36038, 10, -4 }, { -25521, 10, -4 }, { 25512, 10, -4 }, { 0, 10, 0 }, { -12615, 10, -4 }, { 12615, 10, -4 }, { -2519, 10, -3 }, { 25189, 10, -4 }, { -48776, 10, -4 }, { 48781, 10, -4 }, { 34, 10, -4 }, { -33, 10, -4 }, { -12871, 10, -4 }, { -1263, 10, -3 }, { 12582, 10, -4 }, { 12919, 10, -4 }, { -56527, 10, -4 }, { -49678, 10, -4 }, { -50129, 10, -4 }, { 56538, 10, -4 }, { 49998, 10, -4 }, { 49812, 10, -4 } }, y { { -7186, 10, -4 }, { -7185, 10, -4 }, { 13344, 10, -4 }, { 13344, 10, -4 }, { 1336, 10, -4 }, { -7271, 10, -4 }, { -7271, 10, -4 }, { 1116, 10, -4 }, { 1117, 10, -4 }, { -673, 10, -4 }, { -671, 10, -4 }, { 7729, 10, -4 }, { 8117, 10, -4 }, { -1364, 10, -3 }, { -13617, 10, -4 }, { -13624, 10, -4 }, { -13631, 10, -4 }, { -8377, 10, -4 }, { 5565, 10, -4 }, { 5322, 10, -4 }, { -8373, 10, -4 }, { 5584, 10, -4 }, { 5308, 10, -4 } }, z { { -267, 10, -4 }, { -43, 10, -4 }, { 274, 10, -4 }, { -249, 10, -4 }, { 476, 10, -4 }, { 305, 10, -4 }, { 216, 10, -4 }, { 117, 10, -4 }, { -58, 10, -4 }, { -497, 10, -4 }, { -275, 10, -4 }, { 9397, 10, -4 }, { -8155, 10, -4 }, { 9217, 10, -4 }, { -863, 10, -3 }, { -8712, 10, -4 }, { 9133, 10, -4 }, { -796, 10, -4 }, { -9441, 10, -4 }, { 8556, 10, -4 }, { -238, 10, -4 }, { 862, 10, -3 }, { -9381, 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 "000037A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 107478, 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 { "11062470 55 18410293613992047466", "12162725 195 18410578383198228576", "14123238 8 18060137647989872102", "14325111 11 18410856555344822282", "17802600 8 18410570686627552556", "17834072 33 18115030813404229782", "17834076 25 14129057011073847383", "18522853 276 18272369771618499112", "20645477 70 18200879461889587686", "20719005 15 18410856559697928770", "21119208 17 18413388739250558735", "22485316 2 9367347024313344261", "23402539 116 18343576348394289191", "23402655 69 18340482288166406429", "366044 4 18334012800382588339", "42788 4 18410855460128194279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2029, 10, -1 }, { 984, 10, -2 }, { 102, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { 0, 10, 0 }, { -19, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { -2, 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 { 379172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 29, 49, 4, 41, 22, 20, 59, 54, 45, 28, 25, 23, 67, 9, 30, 8, 31, 52, 7, 65, 60, 40, 21, 42, 5, 46, 68, 27, 6, 15, 39, 13, 34, 37, 14, 51, 17, 66, 61, 63, 35, 12, 16, 69, 53, 33, 32, 58, 55, 50, 11, 47, 64, 44, 43, 56, 62, 18, 19, 57, 38, 2, 3, 26, 10, 36, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 0.28", "11 0.28", "2 -0.43", "3 -0.57", "4 -0.57", "6 0.06", "7 0.06", "8 0.66", "9 0.66" } }, { 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 { 6, 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", "1 3 acceptor", "1 4 acceptor" } } }, 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 } } }