PC-Compounds ::= { { id { id cid 60193761 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { f, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38 }, aid2 { 36, 21, 64, 18, 22, 31, 35, 11, 12, 22, 13, 16, 18, 15, 19, 28, 22, 32, 63, 11, 12, 13, 14, 39, 40, 41, 42, 43, 44, 15, 17, 16, 21, 45, 19, 25, 20, 29, 23, 24, 46, 47, 48, 26, 49, 50, 27, 51, 52, 30, 53, 27, 54, 55, 56, 57, 58, 59, 60, 31, 61, 31, 62, 33, 34, 36, 65, 37, 66, 67, 68, 69, 38, 38, 70, 71 }, order { single, single, single, double, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 21, below 45, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -81267, 10, -4 }, { 5342, 10, -3 }, { 22834, 10, -4 }, { -36263, 10, -4 }, { 877, 10, -4 }, { -15655, 10, -4 }, { 26436, 10, -4 }, { 28027, 10, -4 }, { -34305, 10, -4 }, { 491, 10, -3 }, { -6769, 10, -4 }, { -5156, 10, -4 }, { 15607, 10, -4 }, { 11439, 10, -4 }, { 24823, 10, -4 }, { 34342, 10, -4 }, { 6049, 10, -4 }, { 29036, 10, -4 }, { 16783, 10, -4 }, { 40022, 10, -4 }, { 44917, 10, -4 }, { -29452, 10, -4 }, { 46432, 10, -4 }, { 34383, 10, -4 }, { -67, 10, -2 }, { 39964, 10, -4 }, { 3856, 10, -3 }, { 41072, 10, -4 }, { 15369, 10, -4 }, { -8238, 10, -4 }, { 2648, 10, -4 }, { -47794, 10, -4 }, { -58086, 10, -4 }, { -50801, 10, -4 }, { 12411, 10, -4 }, { -71384, 10, -4 }, { -64099, 10, -4 }, { -74391, 10, -4 }, { -8658, 10, -4 }, { -7016, 10, -4 }, { -4553, 10, -4 }, { -5895, 10, -4 }, { 19967, 10, -4 }, { 11287, 10, -4 }, { 39191, 10, -4 }, { 48109, 10, -4 }, { 40419, 10, -4 }, { 5105, 10, -3 }, { 45344, 10, -4 }, { 57198, 10, -4 }, { 38302, 10, -4 }, { 2345, 10, -3 }, { -15386, 10, -4 }, { 46042, 10, -4 }, { 30108, 10, -4 }, { 31297, 10, -4 }, { 4822, 10, -3 }, { 4604, 10, -3 }, { 46997, 10, -4 }, { 39854, 10, -4 }, { 24143, 10, -4 }, { -18094, 10, -4 }, { -27434, 10, -4 }, { 60049, 10, -4 }, { -56584, 10, -4 }, { -42877, 10, -4 }, { 19933, 10, -4 }, { 1651, 10, -3 }, { 9188, 10, -4 }, { -66441, 10, -4 }, { -84745, 10, -4 } }, y { { 5842, 10, -4 }, { 9963, 10, -4 }, { 3676, 10, -3 }, { 663, 10, -4 }, { -61252, 10, -4 }, { 5169, 10, -4 }, { 13815, 10, -4 }, { -21809, 10, -4 }, { 1086, 10, -3 }, { 28, 10, -2 }, { 364, 10, -4 }, { 968, 10, -3 }, { 12099, 10, -4 }, { -9952, 10, -4 }, { -9673, 10, -4 }, { 1684, 10, -4 }, { -22456, 10, -4 }, { 26643, 10, -4 }, { -29787, 10, -4 }, { 27865, 10, -4 }, { -1286, 10, -4 }, { 5228, 10, -4 }, { 41737, 10, -4 }, { 26404, 10, -4 }, { -28485, 10, -4 }, { 49496, 10, -4 }, { 3903, 10, -3 }, { -25653, 10, -4 }, { -42829, 10, -4 }, { -41518, 10, -4 }, { -48575, 10, -4 }, { 12533, 10, -4 }, { 8271, 10, -4 }, { 18451, 10, -4 }, { -67958, 10, -4 }, { 9925, 10, -4 }, { 20108, 10, -4 }, { 15843, 10, -4 }, { -9952, 10, -4 }, { 6785, 10, -4 }, { 20591, 10, -4 }, { 5493, 10, -4 }, { 776, 10, -3 }, { 21768, 10, -4 }, { 3364, 10, -4 }, { 20783, 10, -4 }, { -3194, 10, -4 }, { -9955, 10, -4 }, { 46852, 10, -4 }, { 40862, 10, -4 }, { 17477, 10, -4 }, { 25522, 10, -4 }, { -23213, 10, -4 }, { 58013, 10, -4 }, { 53242, 10, -4 }, { 41917, 10, -4 }, { 3742, 10, -3 }, { -31563, 10, -4 }, { -16839, 10, -4 }, { -31553, 10, -4 }, { -4788, 10, -3 }, { -46106, 10, -4 }, { 14253, 10, -4 }, { 791, 10, -3 }, { 361, 10, -3 }, { 21817, 10, -4 }, { -69476, 10, -4 }, { -62889, 10, -4 }, { -77897, 10, -4 }, { 24716, 10, -4 }, { 17132, 10, -4 } }, z { { -8337, 10, -4 }, { -16919, 10, -4 }, { -7231, 10, -4 }, { -20646, 10, -4 }, { 11783, 10, -4 }, { -12079, 10, -4 }, { -8802, 10, -4 }, { 1944, 10, -4 }, { 319, 10, -4 }, { -12693, 10, -4 }, { -22499, 10, -4 }, { -3143, 10, -4 }, { -18716, 10, -4 }, { -6563, 10, -4 }, { -3466, 10, -4 }, { -5204, 10, -4 }, { -2674, 10, -4 }, { -3852, 10, -4 }, { 2568, 10, -4 }, { 6262, 10, -4 }, { -15825, 10, -4 }, { -11465, 10, -4 }, { 5614, 10, -4 }, { 2044, 10, -3 }, { -2823, 10, -4 }, { 16999, 10, -4 }, { 27904, 10, -4 }, { 6928, 10, -4 }, { 7466, 10, -4 }, { 2053, 10, -4 }, { 7094, 10, -4 }, { 4252, 10, -4 }, { -4144, 10, -4 }, { 1652, 10, -3 }, { 16815, 10, -4 }, { -272, 10, -4 }, { 20392, 10, -4 }, { 11997, 10, -4 }, { -25557, 10, -4 }, { -31368, 10, -4 }, { -2552, 10, -4 }, { 6937, 10, -4 }, { -27789, 10, -4 }, { -2151, 10, -3 }, { 4421, 10, -4 }, { 4491, 10, -4 }, { -25629, 10, -4 }, { -13218, 10, -4 }, { -4001, 10, -4 }, { 7582, 10, -4 }, { 25432, 10, -4 }, { 20402, 10, -4 }, { -6637, 10, -4 }, { 20184, 10, -4 }, { 14006, 10, -4 }, { 35557, 10, -4 }, { 32839, 10, -4 }, { -804, 10, -4 }, { 9415, 10, -4 }, { 16048, 10, -4 }, { 11288, 10, -4 }, { 1877, 10, -4 }, { 6992, 10, -4 }, { -23728, 10, -4 }, { -13775, 10, -4 }, { 23156, 10, -4 }, { 8998, 10, -4 }, { 25618, 10, -4 }, { 20091, 10, -4 }, { 29944, 10, -4 }, { 15009, 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 "03967BE100000001" }, { 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 { 1099109, 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 { 66159, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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}, { 26, 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 { 1604829, 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 { 4001, 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, 99, 7, 85, 42, 46, 47, 67, 43, 81, 25, 53, 77, 68, 103, 72, 78, 44, 69, 32, 48, 79, 23, 86, 19, 74, 34, 73, 22, 80, 38, 58, 70, 54, 100, 101, 31, 66, 93, 29, 36, 45, 87, 15, 89, 90, 63, 6, 75, 14, 11, 76, 35, 39, 98, 8, 65, 64, 56, 27, 102, 33, 26, 49, 24, 20, 83, 94, 51, 97, 91, 92, 4, 96, 52, 30, 95, 41, 13, 60, 3, 62, 71, 16, 28, 9, 40, 88, 57, 10, 18, 82, 12, 61, 50, 21, 55, 37, 84, 5, 2, 59, 17 } } } } }, 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 { "42", "1 -0.19", "10 0.16", "11 0.22", "12 0.22", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.57", "19 -0.15", "2 -0.68", "20 0.06", "21 0.28", "22 0.69", "25 -0.15", "28 0.26", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.12", "33 -0.15", "34 -0.15", "35 0.28", "36 0.19", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.36", "53 0.15", "6 -0.51", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.15", "66 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 0.05", "9 -0.55" } }, { 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 { 92, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 9 donor", "4 6 10 11 12 rings", "5 20 23 24 26 27 rings", "5 8 14 15 17 19 rings", "6 17 19 25 29 30 31 rings", "6 32 33 34 36 37 38 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }