PC-Compounds ::= { { id { id cid 8295 }, 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, 24, 25, 26 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 12, 13, 14, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 13, 17, 18, 14, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, 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, 24, 25, 26 }, conformers { { x { { -36694, 10, -4 }, { 35051, 10, -4 }, { -16334, 10, -4 }, { 2633, 10, -4 }, { -8356, 10, -4 }, { 16253, 10, -4 }, { -1594, 10, -4 }, { 3949, 10, -4 }, { -1059, 10, -3 }, { 27605, 10, -4 }, { -13916, 10, -4 }, { -21291, 10, -4 }, { 39166, 10, -4 }, { -15882, 10, -4 }, { -1266, 10, -4 }, { -13591, 10, -4 }, { 30351, 10, -4 }, { 25122, 10, -4 }, { -13724, 10, -4 }, { -22119, 10, -4 }, { -23059, 10, -4 }, { -18439, 10, -4 }, { 48111, 10, -4 }, { 41464, 10, -4 }, { -25248, 10, -4 }, { -7566, 10, -4 } }, y { { -20206, 10, -4 }, { -5001, 10, -4 }, { 26658, 10, -4 }, { -1663, 10, -4 }, { -12576, 10, -4 }, { -6046, 10, -4 }, { 1196, 10, -3 }, { -289, 10, -4 }, { -14856, 10, -4 }, { 237, 10, -3 }, { 18083, 10, -4 }, { -25469, 10, -4 }, { -3577, 10, -4 }, { 30612, 10, -4 }, { -18276, 10, -4 }, { -5527, 10, -4 }, { 3242, 10, -4 }, { 12356, 10, -4 }, { 2072, 10, -3 }, { 11017, 10, -4 }, { -2754, 10, -3 }, { -34744, 10, -4 }, { 2652, 10, -4 }, { -13671, 10, -4 }, { 35625, 10, -4 }, { 37572, 10, -4 } }, z { { -1927, 10, -4 }, { -20427, 10, -4 }, { -18807, 10, -4 }, { 11182, 10, -4 }, { 6407, 10, -4 }, { 3579, 10, -4 }, { 3496, 10, -4 }, { 26086, 10, -4 }, { -7403, 10, -4 }, { 4679, 10, -4 }, { 6897, 10, -4 }, { -9178, 10, -4 }, { -3147, 10, -4 }, { -1436, 10, -4 }, { -12005, 10, -4 }, { -12268, 10, -4 }, { 15241, 10, -4 }, { 927, 10, -4 }, { 17522, 10, -4 }, { 5271, 10, -4 }, { -19767, 10, -4 }, { -413, 10, -3 }, { -2294, 10, -4 }, { 384, 10, -4 }, { 1146, 10, -4 }, { -8, 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 "0000206700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 76959, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5074, 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 { "11322862 65 17987256442275242263", "12138202 97 18269843004077752214", "12617007 42 18123182669969659471", "14648413 74 17472971187259034707", "14817 1 8718538471347771161", "15502708 8 18412543193365604588", "17041 50 18121198034523382527", "20339313 130 18053947539286236091", "20711985 344 18338222830146568019", "21160774 45 18338507535498010157", "21524375 3 17826801334748078696", "22620623 9 18343869896307804181", "228727 97 17821999943394207730", "23418878 81 17473544650985967060", "23419403 2 17416666107011634121", "23526113 38 17273962572023301034", "23557571 272 18341327907276840028", "3060560 45 17253131043949780252", "68419 9 17825639228134640250", "7364860 26 17405699767452489779", "81228 2 18410579517148469592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2741, 10, -1 }, { 561, 10, -2 }, { 334, 10, -2 }, { 191, 10, -2 }, { 457, 10, -2 }, { 195, 10, -2 }, { 11, 10, -2 }, { -283, 10, -2 }, { -25, 10, -1 }, { -466, 10, -2 }, { -143, 10, -2 }, { 69, 10, -2 }, { 36, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46584, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 82, 84, 68, 36, 110, 52, 112, 85, 102, 13, 113, 79, 106, 29, 114, 87, 73, 63, 46, 74, 10, 27, 6, 14, 33, 111, 54, 89, 98, 21, 67, 23, 32, 71, 72, 34, 94, 107, 115, 42, 12, 86, 109, 69, 95, 26, 66, 37, 44, 77, 97, 11, 19, 51, 7, 9, 55, 48, 35, 20, 8, 45, 100, 78, 81, 47, 116, 99, 92, 40, 49, 70, 96, 17, 24, 53, 31, 56, 2, 18, 57, 38, 105, 61, 76, 83, 30, 28, 101, 104, 58, 65, 62, 60, 50, 103, 22, 43, 16, 59, 39, 108, 15, 3, 5, 91, 25, 4, 93, 64, 75, 41, 88, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 -0.29", "10 0.28", "11 0.28", "12 0.29", "13 0.29", "14 0.29", "2 -0.29", "3 -0.29", "4 1.51", "5 -0.55", "6 -0.55", "7 -0.55", "8 -0.7", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "1", "1 8 acceptor" } } }, count { heavy-atom 14, 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 } } }