PC-Compounds ::= { { id { id cid 60230854 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31 }, aid2 { 21, 25, 16, 27, 31, 28, 31, 9, 10, 13, 11, 12, 15, 16, 21, 46, 21, 23, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 16, 40, 17, 18, 41, 42, 43, 19, 44, 20, 45, 22, 47, 22, 48, 49, 24, 25, 26, 29, 50, 27, 51, 28, 30, 30, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 16, below 40, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -12209, 10, -4 }, { 10528, 10, -4 }, { -75544, 10, -4 }, { -74389, 10, -4 }, { 36342, 10, -4 }, { 51151, 10, -4 }, { 7675, 10, -4 }, { -15353, 10, -4 }, { 30064, 10, -4 }, { 50742, 10, -4 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{ -441, 10, -4 }, { -20417, 10, -4 }, { -8093, 10, -4 }, { -32386, 10, -4 }, { -20055, 10, -4 }, { 358, 10, -3 }, { 16834, 10, -4 }, { -4405, 10, -3 }, { 2826, 10, -4 }, { 27707, 10, -4 }, { 18163, 10, -4 }, { 39909, 10, -4 }, { 30365, 10, -4 }, { -856, 10, -4 }, { 41238, 10, -4 }, { -2342, 10, -4 }, { -2384, 10, -4 }, { -4166, 10, -4 }, { 1913, 10, -4 }, { 1694, 10, -4 }, { -2585, 10, -4 }, { -6756, 10, -4 }, { -6881, 10, -4 }, { 3129, 10, -4 }, { -20877, 10, -4 }, { -2166, 10, -3 }, { -873, 10, -3 }, { 814, 10, -4 }, { -31964, 10, -4 }, { -4157, 10, -3 }, { -20135, 10, -4 }, { -18823, 10, -4 }, { 2809, 10, -4 }, { -53453, 10, -4 }, { -4362, 10, -3 }, { -44467, 10, -4 }, { 26805, 10, -4 }, { 10001, 10, -4 }, { -114, 10, -4 }, { 48378, 10, -4 }, { 31422, 10, -4 }, { 50744, 10, -4 }, { -5942, 10, -4 }, { 5516, 10, -4 }, { -10165, 10, -4 }, { -10253, 10, -4 }, { -4083, 10, -4 }, { 12563, 10, -4 } }, z { { -30748, 10, -4 }, { 9473, 10, -4 }, { -3664, 10, -4 }, { 19209, 10, -4 }, { 1717, 10, -4 }, { 1576, 10, -4 }, { -13583, 10, -4 }, { -5272, 10, -4 }, { -2466, 10, -4 }, { -1115, 10, -4 }, { 4388, 10, -4 }, { 5751, 10, -4 }, { -4841, 10, -4 }, { -252, 10, -4 }, { 8153, 10, -4 }, { -1927, 10, -4 }, { -8985, 10, -4 }, { 12707, 10, -4 }, { -4758, 10, -4 }, { 16936, 10, -4 }, { -14838, 10, -4 }, { 8202, 10, -4 }, { -10827, 10, -4 }, { -2767, 10, -4 }, { -24494, 10, -4 }, { -8239, 10, -4 }, { -1, 10, -2 }, { 12963, 10, -4 }, { 10579, 10, -4 }, { 18606, 10, -4 }, { 8617, 10, -4 }, { 386, 10, -4 }, { -1337, 10, -3 }, { -11947, 10, -4 }, { 2369, 10, -4 }, { 15205, 10, -4 }, { 624, 10, -4 }, { 2983, 10, -4 }, { 16654, 10, -4 }, { -1567, 10, -3 }, { 4666, 10, -4 }, { 19062, 10, -4 }, { 5658, 10, -4 }, { -191, 10, -2 }, { 19873, 10, -4 }, { -22439, 10, -4 }, { -11555, 10, -4 }, { 27047, 10, -4 }, { 115, 10, -2 }, { -31101, 10, -4 }, { -18431, 10, -4 }, { 1489, 10, -3 }, { 28898, 10, -4 }, { 6657, 10, -4 }, { 11935, 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 "03970CC600000001" }, { 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 { 812948, 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 { 5598, 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 { "10554248 39 17632573825936443333", "10670039 82 15912789248563297361", "11049842 53 16630814309471209654", "11331351 85 17631446758120001782", "11475781 23 13686300166958535541", "12342043 65 17895192134837916830", "12596602 18 18272092751229704283", "12616971 3 17988917877322144399", "13402501 40 17604437297137526211", 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18339347622036737926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 2065, 10, -2 }, { 419, 10, -2 }, { 2, 10, 0 }, { 3479, 10, -2 }, { 29, 10, -2 }, { 99, 10, -2 }, { -157, 10, -2 }, { -1011, 10, -2 }, { -1558, 10, -2 }, { -145, 10, -2 }, { 231, 10, -2 }, { 7, 10, -2 }, { 1, 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 { 1310509, 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 { 3345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 33, 55, 72, 9, 81, 79, 57, 45, 76, 8, 42, 60, 75, 18, 73, 21, 80, 83, 70, 48, 51, 27, 46, 56, 40, 43, 36, 11, 69, 71, 78, 52, 66, 74, 10, 34, 58, 2, 53, 13, 77, 5, 63, 23, 26, 38, 4, 50, 20, 49, 44, 59, 16, 67, 54, 22, 24, 12, 25, 65, 82, 7, 6, 62, 47, 61, 14, 17, 19, 39, 37, 32, 35, 31, 15, 3, 30, 64, 28, 29, 41 } } } } }, 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 { "41", "1 -0.08", "10 0.27", "11 0.27", "12 0.27", "13 0.47", "14 -0.14", "15 0.27", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.44", "22 -0.15", "23 0.17", "24 0.05", "25 -0.11", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.56", "4 -0.36", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.81", "7 -0.49", "8 -0.57", "9 0.27" } }, { 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 { 78, 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 cation", "1 6 cation", "1 7 donor", "5 1 8 21 23 25 rings", "5 3 4 27 28 31 rings", "6 14 17 18 19 20 22 rings", "6 24 26 27 28 29 30 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }