PC-Compounds ::= { { id { id cid 71316602 }, 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 }, isotope { { aid 19, value 2 }, { aid 20, value 2 }, { aid 21, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 27, 12, 4, 11, 12, 14, 6, 7, 8, 9, 10, 9, 15, 10, 16, 13, 17, 18, 22, 23, 19, 20, 21, 24, 25, 26 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 11, bottom 12, below 14, 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, 25, 26, 27 }, conformers { { x { { -41419, 10, -4 }, { -24135, 10, -4 }, { -19117, 10, -4 }, { -4628, 10, -4 }, { 2249, 10, -3 }, { 3471, 10, -4 }, { 832, 10, -4 }, { 3699, 10, -3 }, { 17029, 10, -4 }, { 14391, 10, -4 }, { -23278, 10, -4 }, { -28188, 10, -4 }, { 45562, 10, -4 }, { -2141, 10, -3 }, { -615, 10, -4 }, { -5306, 10, -4 }, { 40447, 10, -4 }, { 38543, 10, -4 }, { -33572, 10, -4 }, { -16767, 10, -4 }, { -22736, 10, -4 }, { 23239, 10, -4 }, { 18529, 10, -4 }, { 4265, 10, -3 }, { 56109, 10, -4 }, { 44579, 10, -4 }, { -47047, 10, -4 } }, y { { -198, 10, -3 }, { -16636, 10, -4 }, { 7245, 10, -4 }, { 3721, 10, -4 }, { -282, 10, -3 }, { 7981, 10, -4 }, { -3808, 10, -4 }, { -6309, 10, -4 }, { 471, 10, -3 }, { -7078, 10, -4 }, { 15858, 10, -4 }, { -5092, 10, -4 }, { 4208, 10, -4 }, { 13016, 10, -4 }, { 13863, 10, -4 }, { -7207, 10, -4 }, { -7526, 10, -4 }, { -16051, 10, -4 }, { 19449, 10, -4 }, { 24617, 10, -4 }, { 10189, 10, -4 }, { 8105, 10, -4 }, { -12931, 10, -4 }, { 5343, 10, -4 }, { 13, 10, -2 }, { 13981, 10, -4 }, { -9999, 10, -4 } }, z { { 1984, 10, -4 }, { 2133, 10, -4 }, { 1039, 10, -4 }, { 1194, 10, -4 }, { 1459, 10, -4 }, { 11723, 10, -4 }, { -9202, 10, -4 }, { 1602, 10, -4 }, { 11854, 10, -4 }, { -9069, 10, -4 }, { -1106, 10, -3 }, { 174, 10, -3 }, { -5396, 10, -4 }, { 10106, 10, -4 }, { 19896, 10, -4 }, { -17501, 10, -4 }, { 11944, 10, -4 }, { -32, 10, -2 }, { -10005, 10, -4 }, { -12016, 10, -4 }, { -20422, 10, -4 }, { 20103, 10, -4 }, { -17237, 10, -4 }, { -15893, 10, -4 }, { -5085, 10, -4 }, { -551, 10, -4 }, { 2468, 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 "0440347A00000001" }, { 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 { 269718, 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 { 30506, 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 { "10219947 1 16702586030100669242", "11062470 55 16805323301198827350", "11401426 45 14345792777337280006", "11543360 7 18114471127831610150", "12032990 46 17489875921043339398", "12138202 97 18264475209711959373", "12186901 62 18335137557527086149", "124424 183 18201145556018120542", "12500047 106 18261944150982295639", "12932764 1 18342161272222995170", "13581323 91 18186518795630528067", "13675066 3 15195567909358982842", "13760787 19 18335139761246274346", "13760787 5 17346875629242031844", "14289901 80 18040996237430336128", "14993402 34 16081088181890756314", "15309172 13 16630524020604350270", "15653759 3 18341607126899692344", "16945 1 17131541769988846412", "17844478 74 18202565068305309033", "18175812 5 18201435921561244725", "18186145 218 18339367370807320644", "18534176 82 18338791226324274861", "19026448 4 18261109634895065444", "19026448 5 17822007576025657840", "20201158 50 18131915944599787751", "20281407 28 18342176682523591787", "20871999 31 18261104175917967765", "21061003 4 17703793643146846945", "21256008 23 16917073269384100626", "22094290 60 18333732403199672972", "23402539 116 17603583049516207647", "23402655 69 13335001829855673307", "23493267 7 18269271275026639584", "23557571 272 18335708204357560972", "23559900 14 18266734689444491610", "2748010 2 17272829134517399520", "77492 1 16588021277809747649", "8809292 202 18342740757864225459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 688, 10, -2 }, { 121, 10, -2 }, { 109, 10, -2 }, { 229, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { 46, 10, -2 }, { 54, 10, -2 }, { -67, 10, -2 }, { 8, 10, -2 }, { 9, 10, -2 }, { -24, 10, -2 }, { 52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 523703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1475, 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, 13, 12, 7, 6, 5, 3, 11, 9, 8, 10, 4, 2 } } } } }, 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 { "16", "1 -0.65", "10 -0.15", "12 0.66", "15 0.15", "16 0.15", "2 -0.57", "22 0.15", "23 0.15", "27 0.5", "3 0.2", "4 -0.14", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.14", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 12 anion", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }