PC-Compound ::= { id { id cid 7650 }, 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, 27 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 5, 7, 7, 4, 7, 14, 15, 8, 16, 17, 6, 18, 19, 9, 10, 20, 21, 22, 11, 23, 12, 24, 13, 25, 13, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 27 }, conformers { { x { { -7076, 10, -4 }, { -23356, 10, -4 }, { -29361, 10, -4 }, { -43993, 10, -4 }, { 3075, 10, -4 }, { 16548, 10, -4 }, { -1994, 10, -3 }, { -53369, 10, -4 }, { 22717, 10, -4 }, { 2274, 10, -3 }, { 35239, 10, -4 }, { 35262, 10, -4 }, { 41512, 10, -4 }, { -27404, 10, -4 }, { -27182, 10, -4 }, { -45975, 10, -4 }, { -46121, 10, -4 }, { 1965, 10, -4 }, { 198, 10, -3 }, { -63788, 10, -4 }, { -51872, 10, -4 }, { -51725, 10, -4 }, { 17911, 10, -4 }, { 17954, 10, -4 }, { 40103, 10, -4 }, { 40146, 10, -4 }, { 51261, 10, -4 } }, y { { -743, 10, -4 }, { -1709, 10, -3 }, { 6479, 10, -4 }, { 2129, 10, -4 }, { -10833, 10, -4 }, { -4226, 10, -4 }, { -5344, 10, -4 }, { 14087, 10, -4 }, { -1185, 10, -4 }, { -12, 10, -2 }, { 4958, 10, -4 }, { 4945, 10, -4 }, { 8024, 10, -4 }, { 12381, 10, -4 }, { 12604, 10, -4 }, { -3795, 10, -4 }, { -436, 10, -3 }, { -17192, 10, -4 }, { -172, 10, -2 }, { 10741, 10, -4 }, { 19994, 10, -4 }, { 20601, 10, -4 }, { -3508, 10, -4 }, { -3534, 10, -4 }, { 7361, 10, -4 }, { 7338, 10, -4 }, { 12811, 10, -4 } }, z { { 24, 10, -4 }, { 3, 10, -3 }, { 35, 10, -4 }, { -216, 10, -4 }, { 11, 10, -4 }, { 4, 10, -4 }, { 33, 10, -4 }, { 117, 10, -4 }, { -12081, 10, -4 }, { 1208, 10, -3 }, { -1209, 10, -3 }, { 1207, 10, -3 }, { -16, 10, -4 }, { 9058, 10, -4 }, { -8786, 10, -4 }, { -9228, 10, -4 }, { 8364, 10, -4 }, { -8862, 10, -4 }, { 888, 10, -3 }, { -83, 10, -4 }, { 921, 10, -3 }, { -8527, 10, -4 }, { -21544, 10, -4 }, { 2155, 10, -3 }, { -21499, 10, -4 }, { 2147, 10, -3 }, { -22, 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 "00001DE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191942, 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 { 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 { "10354089 29 16950005833169695460", "11471102 20 16200435780029957272", "11543360 7 15769764771948253933", "12251169 10 16153427255089507810", "12500047 106 18201999962289114671", "13675066 3 14129057006794756343", "14251717 144 14979962458365962316", "14252887 29 13406791108205834784", "14445660 50 17385726923690233403", "14576447 43 12823298996486462116", "15242439 84 17846504729162101750", "15477762 27 14261359042084257236", "177051 138 9151173147082983919", "18186145 218 17417823862954739234", "19050596 39 17167861993049251625", "20279233 1 17561085825617463158", "20432913 95 13262399942917304345", "20645477 56 18413109467987573415", "20645477 70 16200159767840223614", "20671657 53 11239992356847708819", "20767249 442 18412543206208217441", "20871999 31 16845277389573935463", "21119208 17 15123789586990111489", "212847 35 18411980226274557736", "22289505 5 17060055904490997896", "22646028 1 11384115237019639245", "23048698 100 17022903436621244137", "23402539 116 18130780196670201436", "23402655 69 16128657457212849104", "23557571 272 17988363792418793359", "23559900 14 18272657826854301030", "23590187 302 15051730880550236458", "3060560 45 16200432468547141732", "4028521 119 17989487390455358441", "42 15 14056719028543568285", "4990 188 17132397207014691511", "522135 26 15195567887852471748", "5374978 207 16370445531849481237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 1025, 10, -2 }, { 119, 10, -2 }, { 107, 10, -2 }, { 955, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -475, 10, -2 }, { -1, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { -135, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 513979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1504, 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, 73, 35, 11, 18, 52, 27, 77, 36, 20, 76, 43, 69, 54, 45, 48, 2, 50, 8, 31, 57, 10, 26, 15, 33, 39, 56, 71, 74, 28, 38, 58, 47, 40, 5, 55, 63, 49, 14, 19, 9, 59, 44, 4, 6, 23, 24, 60, 37, 68, 21, 67, 12, 25, 64, 30, 13, 46, 7, 51, 3, 70, 29, 53, 75, 34, 22, 32, 62, 42, 66, 41, 16, 65, 61, 17, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.06", "5 0.42", "6 -0.14", "7 0.66", "9 -0.15" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 2 acceptor", "1 8 hydrophobe", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } }