PC-Compounds ::= { { id { id cid 56279554 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27 }, aid2 { 2, 3, 8, 16, 17, 20, 27, 10, 10, 14, 15, 11, 17, 37, 24, 12, 13, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 18, 19, 20, 21, 38, 22, 39, 23, 24, 40, 24, 41, 25, 26, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 29551, 10, -4 }, { 34676, 10, -4 }, { 35754, 10, -4 }, { -41518, 10, -4 }, { -27618, 10, -4 }, { 28306, 10, -4 }, { 2736, 10, -3 }, { 12771, 10, -4 }, { -21148, 10, -4 }, { 2799, 10, -3 }, { -16375, 10, -4 }, { -7439, 10, -4 }, { -9047, 10, -4 }, { 6322, 10, -4 }, { 4682, 10, -4 }, { 29082, 10, -4 }, { -33496, 10, -4 }, { 29424, 10, -4 }, { 28379, 10, -4 }, { -36822, 10, -4 }, { 29061, 10, -4 }, { 28016, 10, -4 }, { -47925, 10, -4 }, { 28359, 10, -4 }, { -45379, 10, -4 }, { -60063, 10, -4 }, { -32903, 10, -4 }, { -25175, 10, -4 }, { -6098, 10, -4 }, { -12305, 10, -4 }, { -15041, 10, -4 }, { -7719, 10, -4 }, { 12369, 10, -4 }, { 5355, 10, -4 }, { 3398, 10, -4 }, { 9637, 10, -4 }, { -15013, 10, -4 }, { 29942, 10, -4 }, { 28092, 10, -4 }, { 29334, 10, -4 }, { 27464, 10, -4 }, { -518, 10, -2 }, { -57607, 10, -4 }, { -6493, 10, -3 }, { -67326, 10, -4 }, { -26705, 10, -4 } }, y { { 22905, 10, -4 }, { 27301, 10, -4 }, { 27109, 10, -4 }, { 15571, 10, -4 }, { -13645, 10, -4 }, { -42994, 10, -4 }, { -42803, 10, -4 }, { 26326, 10, -4 }, { 12508, 10, -4 }, { -36819, 10, -4 }, { 26049, 10, -4 }, { 30258, 10, -4 }, { 27777, 10, -4 }, { 2364, 10, -3 }, { 21087, 10, -4 }, { 5261, 10, -4 }, { 8387, 10, -4 }, { -1816, 10, -4 }, { -1605, 10, -4 }, { -5924, 10, -4 }, { -15759, 10, -4 }, { -15548, 10, -4 }, { -13352, 10, -4 }, { -22625, 10, -4 }, { -26481, 10, -4 }, { -8672, 10, -4 }, { -26139, 10, -4 }, { 32602, 10, -4 }, { 41149, 10, -4 }, { 27952, 10, -4 }, { 23793, 10, -4 }, { 38508, 10, -4 }, { 27842, 10, -4 }, { 12869, 10, -4 }, { 1025, 10, -3 }, { 23334, 10, -4 }, { 5649, 10, -4 }, { 3326, 10, -4 }, { 3695, 10, -4 }, { -20941, 10, -4 }, { -20562, 10, -4 }, { -35141, 10, -4 }, { -4881, 10, -4 }, { -664, 10, -4 }, { -16776, 10, -4 }, { -33537, 10, -4 } }, z { { 609, 10, -4 }, { 13402, 10, -4 }, { -11767, 10, -4 }, { 6977, 10, -4 }, { -7484, 10, -4 }, { -986, 10, -3 }, { 12071, 10, -4 }, { -153, 10, -4 }, { -3668, 10, -4 }, { 106, 10, -3 }, { -2072, 10, -4 }, { -13781, 10, -4 }, { 1126, 10, -3 }, { -13333, 10, -4 }, { 11234, 10, -4 }, { 738, 10, -4 }, { 107, 10, -3 }, { -11277, 10, -4 }, { 1286, 10, -3 }, { -1131, 10, -4 }, { -11169, 10, -4 }, { 12967, 10, -4 }, { 2149, 10, -4 }, { 952, 10, -4 }, { -2484, 10, -4 }, { 9095, 10, -4 }, { -8268, 10, -4 }, { -1996, 10, -4 }, { -13414, 10, -4 }, { -23333, 10, -4 }, { 19532, 10, -4 }, { 13163, 10, -4 }, { -21433, 10, -4 }, { -14994, 10, -4 }, { 10406, 10, -4 }, { 20734, 10, -4 }, { -7972, 10, -4 }, { -20832, 10, -4 }, { 22338, 10, -4 }, { -20721, 10, -4 }, { 22596, 10, -4 }, { -1727, 10, -4 }, { 19068, 10, -4 }, { 3435, 10, -4 }, { 1031, 10, -3 }, { -1312, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035AC20200000001" }, { 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 { 403591, 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 { 55924, 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 { "10928967 22 18264785284918735083", "11118852 30 18267017439419762652", "12107183 9 18126299536674877153", "12596602 18 16843616104708522361", "12633257 1 17913779318859953265", "12969540 37 18338230471452589000", "12990986 174 17976251349089588626", "13122387 1 18411132558750021471", "13383661 66 17624449701690357486", "13583140 156 17845924243121994417", "1361 2 18194400224450717171", "14251757 5 17547584677812404510", "14863182 85 18191590954734462540", "15537594 2 18267315407329287885", "15664445 248 18189910887750477717", "17818456 19 18201171975074583017", "1813 80 17821729481347075621", "19930381 70 18337106869237601555", "20764821 26 17614284789669101843", "20775530 9 18339638928066657222", "21421861 104 18410296938433995241", "23379529 103 17692538814856214086", "23559900 14 18270394979999400420", "3737641 26 18340496637488579353", "463206 1 18123471850080619835", "5309563 4 17690002658306234315", "57091435 65 18412824711434699038", "6433294 58 18411417319276246307", "6823239 73 17916887766848580580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50934, 10, -2 }, { 1017, 10, -2 }, { 56, 10, -1 }, { 134, 10, -2 }, { 1282, 10, -2 }, { 375, 10, -2 }, { 3, 10, -2 }, { 548, 10, -2 }, { 12, 10, -1 }, { -436, 10, -2 }, { -29, 10, -2 }, { -78, 10, -2 }, { -23, 10, -2 }, { -51, 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 { 1072461, 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 { 2876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 90, 51, 50, 143, 34, 131, 148, 128, 71, 60, 110, 132, 95, 16, 130, 44, 61, 149, 114, 113, 77, 118, 150, 70, 28, 106, 119, 63, 19, 29, 64, 121, 75, 47, 37, 142, 101, 125, 56, 80, 84, 147, 108, 66, 99, 93, 83, 98, 73, 27, 107, 62, 94, 136, 100, 103, 82, 104, 38, 85, 20, 24, 96, 127, 68, 18, 78, 151, 4, 35, 69, 54, 91, 76, 116, 139, 152, 57, 55, 79, 67, 25, 117, 87, 65, 92, 43, 102, 40, 145, 140, 115, 53, 135, 122, 109, 81, 45, 52, 31, 123, 86, 74, 33, 11, 13, 5, 89, 46, 21, 124, 146, 59, 14, 153, 42, 7, 137, 41, 30, 48, 17, 26, 129, 154, 120, 134, 36, 133, 32, 126, 58, 23, 6, 8, 97, 3, 39, 9, 144, 12, 72, 138, 22, 105, 111, 15, 49, 88, 10, 112, 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 { "32", "1 1.45", "10 0.91", "11 0.3", "14 0.36", "15 0.36", "16 -0.01", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.18", "24 0.13", "25 -0.15", "26 0.18", "27 -0.01", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 -0.28", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.73" } }, { 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 { 72, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 5 20 23 25 27 rings", "6 16 18 19 21 22 24 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 2 } } }