PC-Compounds ::= { { id { id cid 69110458 }, 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, c, c, c, c, 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, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 17, 19, 19, 19 }, aid2 { 15, 14, 19, 18, 31, 18, 7, 10, 7, 11, 12, 8, 9, 20, 13, 18, 13, 17, 15, 21, 16, 22, 23, 15, 16, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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, 27, 28, 29, 30, 31 }, conformers { { x { { -33863, 10, -4 }, { -49147, 10, -4 }, { 51034, 10, -4 }, { 35091, 10, -4 }, { 10483, 10, -4 }, { -7971, 10, -4 }, { 6378, 10, -4 }, { 14963, 10, -4 }, { 2864, 10, -3 }, { 23847, 10, -4 }, { -14149, 10, -4 }, { -15631, 10, -4 }, { 3325, 10, -3 }, { -35645, 10, -4 }, { -27986, 10, -4 }, { -29468, 10, -4 }, { 28434, 10, -4 }, { 3809, 10, -3 }, { -56352, 10, -4 }, { 11135, 10, -4 }, { -8371, 10, -4 }, { -1098, 10, -3 }, { 43807, 10, -4 }, { -34804, 10, -4 }, { 34474, 10, -4 }, { 19916, 10, -4 }, { 34401, 10, -4 }, { -66938, 10, -4 }, { -53451, 10, -4 }, { -55466, 10, -4 }, { 57324, 10, -4 } }, y { { -17304, 10, -4 }, { -314, 10, -3 }, { -11125, 10, -4 }, { -26939, 10, -4 }, { 16336, 10, -4 }, { 1968, 10, -4 }, { 3755, 10, -4 }, { -6875, 10, -4 }, { -4436, 10, -4 }, { 18323, 10, -4 }, { -6977, 10, -4 }, { 9195, 10, -4 }, { 8375, 10, -4 }, { -1468, 10, -4 }, { -8695, 10, -4 }, { 7475, 10, -4 }, { 32195, 10, -4 }, { -15237, 10, -4 }, { 4573, 10, -4 }, { -1679, 10, -3 }, { -12669, 10, -4 }, { 16186, 10, -4 }, { 10821, 10, -4 }, { 13397, 10, -4 }, { 36113, 10, -4 }, { 38924, 10, -4 }, { 32296, 10, -4 }, { 1991, 10, -4 }, { 198, 10, -3 }, { 15309, 10, -4 }, { -18479, 10, -4 } }, z { { 16656, 10, -4 }, { -1326, 10, -4 }, { -2835, 10, -4 }, { -6359, 10, -4 }, { 3088, 10, -4 }, { -102, 10, -4 }, { 324, 10, -4 }, { -1979, 10, -4 }, { -1409, 10, -4 }, { 3561, 10, -4 }, { 8638, 10, -4 }, { -9249, 10, -4 }, { 1409, 10, -4 }, { -915, 10, -4 }, { 8234, 10, -4 }, { -9656, 10, -4 }, { 6619, 10, -4 }, { -377, 10, -3 }, { -10929, 10, -4 }, { -4216, 10, -4 }, { 15881, 10, -4 }, { -16162, 10, -4 }, { 1972, 10, -4 }, { -17012, 10, -4 }, { -1626, 10, -4 }, { 8057, 10, -4 }, { 15796, 10, -4 }, { -9859, 10, -4 }, { -21168, 10, -4 }, { -8952, 10, -4 }, { -4444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041E8ABA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 641648, 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 { 3558, 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 { "10608611 8 18334570282705485085", "11405975 8 18408324397609933657", "11471102 20 18413388756778671940", "11796584 16 17385725764577020050", "12236239 1 16845572019486879397", "12363563 72 18198071279000694054", "12403259 415 18040426677775700901", "12596602 18 16200140002385474134", "13134695 92 18131063836136927536", "13296908 3 18114748230062218995", "13533116 47 18272371996980945769", "13544592 145 18259984868706673019", "13583140 156 17630039597409670529", "13631057 29 11964831163927057217", "13675066 3 18114464565158563497", "13955234 65 18271803579297020552", "14289901 80 18201435947441941929", "14386348 63 18333453135841498566", "14866123 147 17043735617477300130", "15219456 202 18335420230889414441", "15242439 84 18187363216539960463", "15375358 24 18188482592613162873", "17349148 13 16630806608246505541", "1813 80 17560254513823697708", "18186145 218 18040708156662120197", "18222031 100 17988646251370373814", "19784866 240 17418093195984889095", "200 152 17988921154788366119", "20279233 1 18334012821645908441", "20369508 70 18336538340005137498", "20645477 70 18342172275929324718", "20671657 53 18270686359608525992", "20832881 197 18263924341285335323", "21065198 57 18410293640183818457", "21065201 7 17458622354452586211", "21521239 73 18269255981471434487", "221357 26 18338228276529291205", "221490 88 18337115656592482906", "2215653 11 18335979792482833175", "2255824 54 18202004369584507988", "22943178 12 18260829353618641273", "23175994 123 18341337686737823662", "23402539 116 17774999056255972885", "23557571 272 17750238174124577553", "23559900 14 18113338630406750924", "3004659 81 17749954324537997466", "312423 11 17917163752857385217", "3286 77 18411418392933635668", "474 4 16699470147286790712", "495365 180 18271513303621057857", "5104073 3 18335421309274301225", "5281201 14 18410007719663145541", "6049 1 18260552242133862172", "633830 44 18260815008844675637", "7364860 26 18342174509961301288", "7471813 234 17560793325365037848", "77492 1 16845296076465144609", "9709674 26 18261673800155686363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36115, 10, -2 }, { 1023, 10, -2 }, { 233, 10, -2 }, { 101, 10, -2 }, { 606, 10, -2 }, { 79, 10, -2 }, { -13, 10, -2 }, { -224, 10, -2 }, { 178, 10, -2 }, { -357, 10, -2 }, { -31, 10, -2 }, { 91, 10, -2 }, { -15, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 783468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 9, 13, 8, 12, 6, 7, 10, 5, 15, 1, 11, 2, 16, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 0.17", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.19", "16 -0.15", "17 0.14", "18 0.63", "19 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.65", "31 0.5", "4 -0.57", "5 -0.62", "7 0.31", "8 -0.15", "9 0.09" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 18 anion", "6 5 7 8 9 10 13 rings", "6 6 11 12 14 15 16 rings" } } }, count { heavy-atom 19, 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 } } }