PC-Compounds ::= { { id { id cid 58695026 }, 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 }, element { f, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 7, 4, 5, 4, 6, 10, 11, 13, 14, 7, 8, 12, 9, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 8, below 12, parity any, type tetrahedral } }, 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 }, conformers { { x { { -30479, 10, -4 }, { -524, 10, -3 }, { 18627, 10, -4 }, { 6639, 10, -4 }, { -16834, 10, -4 }, { 31786, 10, -4 }, { -28184, 10, -4 }, { -20063, 10, -4 }, { 43746, 10, -4 }, { 17755, 10, -4 }, { 1842, 10, -3 }, { -1518, 10, -3 }, { 6693, 10, -4 }, { 73, 10, -2 }, { 32521, 10, -4 }, { 3209, 10, -3 }, { -37445, 10, -4 }, { -25531, 10, -4 }, { -20346, 10, -4 }, { -12542, 10, -4 }, { -29733, 10, -4 }, { 4349, 10, -3 }, { 53062, 10, -4 }, { 4392, 10, -3 } }, y { { -1135, 10, -3 }, { -2616, 10, -4 }, { -3573, 10, -4 }, { 4633, 10, -4 }, { 4553, 10, -4 }, { 3576, 10, -4 }, { -5404, 10, -4 }, { 15022, 10, -4 }, { -4841, 10, -4 }, { -5674, 10, -4 }, { -13343, 10, -4 }, { 9385, 10, -4 }, { 14244, 10, -4 }, { 6479, 10, -4 }, { 579, 10, -3 }, { 13154, 10, -4 }, { -581, 10, -4 }, { -13326, 10, -4 }, { 10591, 10, -4 }, { 22963, 10, -4 }, { 19754, 10, -4 }, { -6992, 10, -4 }, { 475, 10, -4 }, { -14355, 10, -4 } }, z { { -5977, 10, -4 }, { 405, 10, -4 }, { -1264, 10, -4 }, { 3276, 10, -4 }, { 4429, 10, -4 }, { 167, 10, -3 }, { 6061, 10, -4 }, { -6116, 10, -4 }, { -2484, 10, -4 }, { -11998, 10, -4 }, { 3727, 10, -4 }, { 14141, 10, -4 }, { -1958, 10, -4 }, { 14065, 10, -4 }, { 12382, 10, -4 }, { -3651, 10, -4 }, { 931, 10, -3 }, { 13123, 10, -4 }, { -16132, 10, -4 }, { -6384, 10, -4 }, { -412, 10, -3 }, { -13215, 10, -4 }, { -307, 10, -4 }, { 2927, 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 "037F9D7200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61655, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 10148, 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 11674876706197527314", "12932764 1 18411133623975231368", "14325111 11 18408604738836558096", "190213 19 16630529522789642088", "1986462 14 18409452445053171524", "20211469 26 17988639731330261583", "21061003 4 17775006807912235409", "3248919 1 16660651734706812112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17207, 10, -2 }, { 705, 10, -2 }, { 111, 10, -2 }, { 75, 10, -2 }, { 567, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -133, 10, -2 }, { -58, 10, -2 }, { -9, 10, -1 }, { -17, 10, -2 }, { -24, 10, -2 }, { 0, 10, 0 }, { 17, 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 { 306625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1129, 10, -1 } } } } }, 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 { 2, 126, 127, 50, 124, 16, 128, 142, 162, 155, 112, 103, 114, 17, 151, 106, 54, 122, 125, 158, 147, 101, 34, 149, 164, 72, 102, 1, 135, 134, 22, 129, 161, 133, 61, 115, 21, 137, 84, 75, 145, 139, 110, 141, 41, 150, 159, 123, 6, 144, 70, 56, 120, 90, 83, 19, 113, 160, 131, 97, 81, 105, 63, 53, 58, 143, 74, 89, 55, 12, 146, 153, 140, 95, 96, 117, 148, 36, 44, 71, 138, 116, 157, 91, 76, 87, 92, 98, 80, 24, 156, 43, 136, 31, 73, 37, 42, 59, 40, 152, 86, 28, 69, 66, 88, 35, 78, 45, 163, 33, 62, 132, 48, 30, 10, 93, 67, 60, 130, 27, 20, 68, 52, 51, 154, 77, 32, 94, 26, 108, 79, 107, 85, 14, 121, 4, 99, 57, 82, 100, 39, 119, 38, 118, 9, 64, 49, 29, 3, 109, 11, 111, 25, 18, 47, 8, 65, 23, 104, 5, 46, 13, 15, 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 { "5", "1 -0.34", "2 -0.56", "4 0.28", "5 0.28", "7 0.34" } }, { 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 { 5, 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 2 acceptor", "1 9 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }