PC-Compounds ::= { { id { id cid 70955280 }, 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 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h, h }, charge { { aid 6, value 1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 12, 14, 13, 20, 11, 21, 40, 6, 13, 7, 10, 11, 22, 23, 11, 15, 16, 18, 24, 25, 13, 26, 27, 28, 15, 17, 29, 19, 30, 19, 31, 32, 33, 34, 35, 21, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 5, bottom 12, below 28, parity any, type tetrahedral }, planar { left 5, ltop -1, lbottom 13, right 6, rtop -1, rbottom 7, parity any, type planar } }, 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 }, conformers { { x { { 654, 10, -3 }, { 41493, 10, -4 }, { -51324, 10, -4 }, { 67959, 10, -4 }, { 2324, 10, -3 }, { 20643, 10, -4 }, { 18288, 10, -4 }, { -41839, 10, -4 }, { -28305, 10, -4 }, { -55918, 10, -4 }, { -41011, 10, -4 }, { 1897, 10, -3 }, { 28948, 10, -4 }, { -4694, 10, -4 }, { -16879, 10, -4 }, { -27546, 10, -4 }, { -3935, 10, -4 }, { -56165, 10, -4 }, { -15361, 10, -4 }, { 52032, 10, -4 }, { 64865, 10, -4 }, { -35096, 10, -4 }, { -38498, 10, -4 }, { -59609, 10, -4 }, { -62798, 10, -4 }, { 17977, 10, -4 }, { 22897, 10, -4 }, { 30082, 10, -4 }, { -17045, 10, -4 }, { -36304, 10, -4 }, { 5284, 10, -4 }, { -49648, 10, -4 }, { -5284, 10, -3 }, { -66326, 10, -4 }, { -14785, 10, -4 }, { 4973, 10, -3 }, { 53188, 10, -4 }, { 73163, 10, -4 }, { 63669, 10, -4 }, { 76202, 10, -4 } }, y { { -3543, 10, -4 }, { -2637, 10, -4 }, { -9866, 10, -4 }, { -10086, 10, -4 }, { 13084, 10, -4 }, { 24353, 10, -4 }, { 34655, 10, -4 }, { 11338, 10, -4 }, { -10716, 10, -4 }, { 17085, 10, -4 }, { -3753, 10, -4 }, { -8316, 10, -4 }, { 3241, 10, -4 }, { -10407, 10, -4 }, { -3728, 10, -4 }, { -24385, 10, -4 }, { -24076, 10, -4 }, { 3204, 10, -3 }, { -31064, 10, -4 }, { 6887, 10, -4 }, { -104, 10, -4 }, { 16535, 10, -4 }, { 1301, 10, -3 }, { 15196, 10, -4 }, { 12022, 10, -4 }, { -1279, 10, -3 }, { -15988, 10, -4 }, { 7685, 10, -4 }, { 6911, 10, -4 }, { -30059, 10, -4 }, { -29709, 10, -4 }, { 37402, 10, -4 }, { 34232, 10, -4 }, { 35936, 10, -4 }, { -4172, 10, -3 }, { 14774, 10, -4 }, { 11311, 10, -4 }, { 7003, 10, -4 }, { -5065, 10, -4 }, { -14369, 10, -4 } }, z { { 8314, 10, -4 }, { -1419, 10, -4 }, { -5372, 10, -4 }, { 3774, 10, -4 }, { -7062, 10, -4 }, { -2448, 10, -4 }, { 1843, 10, -4 }, { 1058, 10, -4 }, { -633, 10, -4 }, { -515, 10, -4 }, { -1902, 10, -4 }, { 3372, 10, -4 }, { 2357, 10, -4 }, { 4481, 10, -4 }, { 3263, 10, -4 }, { -3312, 10, -4 }, { 1802, 10, -4 }, { 2197, 10, -4 }, { -2097, 10, -4 }, { -1826, 10, -4 }, { -5877, 10, -4 }, { -5847, 10, -4 }, { 11363, 10, -4 }, { -10665, 10, -4 }, { 6359, 10, -4 }, { -662, 10, -3 }, { 10161, 10, -4 }, { 12349, 10, -4 }, { 5424, 10, -4 }, { -635, 10, -3 }, { 2892, 10, -4 }, { -4774, 10, -4 }, { 12394, 10, -4 }, { 1027, 10, -4 }, { -4124, 10, -4 }, { -9063, 10, -4 }, { 8135, 10, -4 }, { -6402, 10, -4 }, { -15559, 10, -4 }, { 899, 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 "043AB11000000002" }, { 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 { 468939, 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 { 35526, 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 { "10411042 1 17978791547979656407", "10670039 82 18410848846527729813", "12173636 292 18267579294594373687", "12293681 160 17846496977020563275", "12390115 104 18270972254528584163", "12596602 18 12973891394486727957", "13177829 73 18410575058898816273", "14257110 125 18409448056092603485", "15099037 51 18410013251744266886", "15183329 4 18335419067475588126", "15238133 3 18335993012455603972", "17492 89 17977384168241615826", "17834072 32 18411136905852673129", "18335252 114 18337380544774755421", "20621476 66 18409453578666347480", "23402539 116 18343862221217070206", "23559900 14 18200307866066123098", "293599 30 18411138004947413667", "3004659 81 18187366537452124062", "335352 9 18410011044036014604", "54446538 1 18409729595198281557", "559249 180 18411980273973424066", "59124914 9 18335983090806641905", "59755656 520 17022906743740775122", "6327066 14 18263639560049418357", "6328613 192 18260835946831830044", "7226269 152 18060140920623349809", "9981440 41 17112408378170727976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39375, 10, -2 }, { 1487, 10, -2 }, { 351, 10, -2 }, { 71, 10, -2 }, { 1221, 10, -2 }, { 135, 10, -2 }, { 0, 10, 0 }, { 703, 10, -2 }, { -144, 10, -2 }, { -374, 10, -2 }, { -7, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { -68, 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 { 789793, 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 { 2306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 61, 92, 132, 143, 116, 87, 101, 49, 136, 94, 130, 32, 120, 119, 71, 128, 55, 112, 43, 38, 129, 131, 54, 62, 76, 10, 74, 134, 99, 138, 86, 97, 137, 127, 60, 105, 142, 107, 11, 111, 68, 140, 19, 25, 40, 47, 100, 26, 118, 113, 109, 104, 79, 63, 121, 24, 108, 64, 29, 139, 115, 85, 78, 125, 133, 17, 72, 20, 93, 114, 102, 15, 52, 50, 6, 30, 146, 110, 82, 144, 96, 44, 27, 7, 123, 57, 39, 124, 18, 77, 147, 42, 117, 141, 36, 12, 84, 69, 34, 83, 45, 66, 33, 58, 41, 70, 122, 81, 106, 21, 145, 148, 13, 89, 46, 37, 53, 8, 103, 95, 1, 88, 22, 135, 28, 59, 65, 35, 80, 126, 14, 90, 16, 91, 23, 98, 3, 48, 73, 56, 31, 67, 51, 4, 75, 9, 5 } } } } }, 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 { "24", "1 -0.36", "11 0.42", "12 0.28", "13 0.53", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.56", "20 0.28", "21 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "4 -0.68", "40 0.4", "5 -0.56", "6 0.69", "7 -0.37", "8 0.06", "9 0.09" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "6 9 14 15 16 17 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }