PC-Compounds ::= { { id { id cid 70640602 }, 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, 28, 29, 30, 31 }, element { f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 10, 13, 11, 27, 14, 28, 10, 15, 16, 16, 17, 15, 19, 18, 19, 18, 30, 31, 12, 20, 12, 13, 21, 22, 14, 23, 24, 25, 17, 26, 18, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 2, top 5, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 14, below 23, parity clockwise, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 21322, 10, -4 }, { 19581, 10, -4 }, { 37093, 10, -4 }, { 42835, 10, -4 }, { -3174, 10, -4 }, { -16354, 10, -4 }, { -19936, 10, -4 }, { -42433, 10, -4 }, { -46577, 10, -4 }, { 9493, 10, -4 }, { 26811, 10, -4 }, { 15757, 10, -4 }, { 31547, 10, -4 }, { 38981, 10, -4 }, { -15954, 10, -4 }, { -3931, 10, -4 }, { -23973, 10, -4 }, { -37697, 10, -4 }, { -33391, 10, -4 }, { 6685, 10, -4 }, { 22684, 10, -4 }, { 8846, 10, -4 }, { 37842, 10, -4 }, { 3254, 10, -3 }, { 47963, 10, -4 }, { 4821, 10, -4 }, { 44023, 10, -4 }, { 47543, 10, -4 }, { -37534, 10, -4 }, { -43068, 10, -4 }, { -56506, 10, -4 } }, y { { -24699, 10, -4 }, { 4197, 10, -4 }, { -11991, 10, -4 }, { 20093, 10, -4 }, { 1748, 10, -4 }, { 17558, 10, -4 }, { -14584, 10, -4 }, { -6836, 10, -4 }, { 14305, 10, -4 }, { -5276, 10, -4 }, { -4757, 10, -4 }, { -13662, 10, -4 }, { 1777, 10, -4 }, { 14822, 10, -4 }, { -2907, 10, -4 }, { 14068, 10, -4 }, { 704, 10, -3 }, { 4757, 10, -4 }, { -15656, 10, -4 }, { -11317, 10, -4 }, { 2633, 10, -4 }, { -17136, 10, -4 }, { -5025, 10, -4 }, { 22224, 10, -4 }, { 133, 10, -2 }, { 20027, 10, -4 }, { -5663, 10, -4 }, { 28429, 10, -4 }, { -24823, 10, -4 }, { 22964, 10, -4 }, { 12413, 10, -4 } }, z { { 68, 10, -3 }, { 10174, 10, -4 }, { -1667, 10, -3 }, { 12955, 10, -4 }, { 1656, 10, -4 }, { -6903, 10, -4 }, { 8162, 10, -4 }, { 2734, 10, -4 }, { -7684, 10, -4 }, { 5982, 10, -4 }, { -10266, 10, -4 }, { -5111, 10, -4 }, { 2576, 10, -4 }, { 363, 10, -4 }, { 2895, 10, -4 }, { -4281, 10, -4 }, { -2469, 10, -4 }, { -2435, 10, -4 }, { 764, 10, -3 }, { 14678, 10, -4 }, { -17237, 10, -4 }, { -12834, 10, -4 }, { 8461, 10, -4 }, { -4496, 10, -4 }, { -5696, 10, -4 }, { -6473, 10, -4 }, { -19204, 10, -4 }, { 1125, 10, -3 }, { 11697, 10, -4 }, { -11549, 10, -4 }, { -7547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435E3DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42057, 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 { 6658, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18260268529616204197", "10608611 8 18409727326859697096", "107287 299 18059856181687531074", "10871710 139 16175104475294012940", "11132069 177 18259984898497351849", "12173636 292 17969777493597434541", "12236239 1 16370725937479288920", "13214271 11 18336539525294629437", "13296908 3 18412548703998653335", "13544592 145 18339368448385390567", "14289901 80 17704069594732187689", "14866123 147 8210267210012445460", "15219456 202 18412826893071986538", "15375358 24 18408316709491905377", "15536298 74 18411704283168296948", "16945 1 18187369800709065821", "17980427 23 17531525511550244996", "18186145 218 18339086994809461865", "19422 9 16056608629192616350", "19784866 170 18335983155115158552", "200 152 17417809496310044719", "20279233 1 18410012130551976883", "20510252 161 18410009893370271313", "20645477 56 18114462267319671541", "20645477 70 17917711266629545862", "20871999 31 18041007241294998767", "21079973 296 18261114122803651883", "23402539 116 18113610214205627950", "23557571 272 18334583481129020424", "23559900 14 18334297522491413006", "296302 2 18341610447157448737", "34934 24 18334285479460929171", "449060 50 18202003278103756081", "495365 180 18058994095751638291", "5104073 3 18334858290537937281", "633830 44 17917152689390519013", "7364860 26 18265045843578599154", "77492 1 15051736386693158523", "81228 2 17968387736332443553", "9709674 26 18408888442695898303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34122, 10, -2 }, { 861, 10, -2 }, { 2, 10, 0 }, { 105, 10, -2 }, { 127, 10, -2 }, { 17, 10, -2 }, { -9, 10, -2 }, { -182, 10, -2 }, { -15, 10, -2 }, { -51, 10, -2 }, { 3, 10, -2 }, { -79, 10, -2 }, { 3, 10, -2 }, { 177, 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 { 743118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 19, 11, 23, 7, 24, 25, 14, 21, 6, 16, 15, 10, 5, 17, 26, 3, 20, 12, 2, 9, 4, 8, 18, 13, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 0.54", "11 0.28", "12 0.34", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.56", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 19 cation", "5 2 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }