PC-Compounds ::= { { id { id cid 69692789 }, 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, 72 }, element { cl, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 29, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 30, 21, 35, 26, 37, 13, 14, 17, 25, 34, 28, 34, 28, 60, 61, 34, 38, 69, 10, 11, 12, 15, 13, 39, 40, 14, 41, 42, 16, 43, 44, 45, 46, 47, 48, 18, 19, 20, 21, 22, 49, 50, 23, 51, 24, 52, 25, 28, 26, 30, 31, 27, 53, 27, 54, 29, 29, 55, 56, 32, 33, 57, 36, 58, 36, 59, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 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, 72 }, conformers { { x { { 37886, 10, -4 }, { -26892, 10, -4 }, { -29875, 10, -4 }, { 22053, 10, -4 }, { -20316, 10, -4 }, { -15535, 10, -4 }, { -15387, 10, -4 }, { -15595, 10, -4 }, { -5722, 10, -4 }, { 1844, 10, -4 }, { 465, 10, -4 }, { -20577, 10, -4 }, { 17094, 10, -4 }, { 15692, 10, -4 }, { -5369, 10, -4 }, { -22029, 10, -4 }, { 36605, 10, -4 }, { -11946, 10, -4 }, { 1527, 10, -4 }, { -20367, 10, -4 }, { -25221, 10, -4 }, { 43553, 10, -4 }, { -11627, 10, -4 }, { 1847, 10, -4 }, { -21883, 10, -4 }, { -26748, 10, -4 }, { -473, 10, -3 }, { -17175, 10, -4 }, { -2508, 10, -3 }, { 44568, 10, -4 }, { 49054, 10, -4 }, { 51083, 10, -4 }, { 55569, 10, -4 }, { -17229, 10, -4 }, { -40053, 10, -4 }, { 56585, 10, -4 }, { -18992, 10, -4 }, { -17078, 10, -4 }, { 2354, 10, -4 }, { 1076, 10, -4 }, { -1582, 10, -4 }, { -3906, 10, -4 }, { -27225, 10, -4 }, { -24833, 10, -4 }, { 20669, 10, -4 }, { 21418, 10, -4 }, { 19236, 10, -4 }, { 18347, 10, -4 }, { 40119, 10, -4 }, { 39913, 10, -4 }, { -17367, 10, -4 }, { 6362, 10, -4 }, { -16749, 10, -4 }, { 7099, 10, -4 }, { -4507, 10, -4 }, { -26321, 10, -4 }, { 48349, 10, -4 }, { 51958, 10, -4 }, { 5985, 10, -3 }, { -23543, 10, -4 }, { -11621, 10, -4 }, { -45034, 10, -4 }, { -46014, 10, -4 }, { -39313, 10, -4 }, { 61657, 10, -4 }, { -23089, 10, -4 }, { -1284, 10, -3 }, { -1287, 10, -3 }, { -13271, 10, -4 }, { -9828, 10, -4 }, { -15355, 10, -4 }, { -27183, 10, -4 } }, y { { -11554, 10, -4 }, { 4138, 10, -4 }, { -22841, 10, -4 }, { 9326, 10, -4 }, { -3274, 10, -3 }, { -15117, 10, -4 }, { 7218, 10, -4 }, { -37542, 10, -4 }, { 18466, 10, -4 }, { 7474, 10, -4 }, { 18219, 10, -4 }, { 14306, 10, -4 }, { 9157, 10, -4 }, { 1996, 10, -3 }, { 32538, 10, -4 }, { -532, 10, -4 }, { 10748, 10, -4 }, { 43153, 10, -4 }, { 34637, 10, -4 }, { -9922, 10, -4 }, { -4813, 10, -4 }, { -2113, 10, -4 }, { 5587, 10, -3 }, { 47351, 10, -4 }, { -23673, 10, -4 }, { -18401, 10, -4 }, { 57968, 10, -4 }, { -6308, 10, -4 }, { -27678, 10, -4 }, { -12674, 10, -4 }, { -3315, 10, -4 }, { -24437, 10, -4 }, { -15079, 10, -4 }, { -27971, 10, -4 }, { 9233, 10, -4 }, { -2564, 10, -3 }, { -25822, 10, -4 }, { -51587, 10, -4 }, { 7631, 10, -4 }, { -2506, 10, -4 }, { 8683, 10, -4 }, { 25996, 10, -4 }, { 1808, 10, -3 }, { 19751, 10, -4 }, { 18062, 10, -4 }, { 572, 10, -4 }, { 19497, 10, -4 }, { 29877, 10, -4 }, { 13741, 10, -4 }, { 18937, 10, -4 }, { 41798, 10, -4 }, { 26899, 10, -4 }, { 64136, 10, -4 }, { 48972, 10, -4 }, { 6786, 10, -3 }, { -3828, 10, -3 }, { 4813, 10, -4 }, { -3276, 10, -3 }, { -16017, 10, -4 }, { 13089, 10, -4 }, { 8243, 10, -4 }, { 11604, 10, -4 }, { 1919, 10, -4 }, { 18368, 10, -4 }, { -34799, 10, -4 }, { -29097, 10, -4 }, { -16924, 10, -4 }, { -33898, 10, -4 }, { -34056, 10, -4 }, { -55244, 10, -4 }, { -57011, 10, -4 }, { -54024, 10, -4 } }, z { { 29318, 10, -4 }, { 27306, 10, -4 }, { 32174, 10, -4 }, { 7762, 10, -4 }, { -13405, 10, -4 }, { -29129, 10, -4 }, { -22738, 10, -4 }, { -35886, 10, -4 }, { 1544, 10, -4 }, { -6462, 10, -4 }, { 15818, 10, -4 }, { 246, 10, -3 }, { -6047, 10, -4 }, { 1562, 10, -3 }, { -4789, 10, -4 }, { 4305, 10, -4 }, { 7992, 10, -4 }, { 1425, 10, -4 }, { -16731, 10, -4 }, { -6023, 10, -4 }, { 17154, 10, -4 }, { 4387, 10, -4 }, { -4302, 10, -4 }, { -22457, 10, -4 }, { -3601, 10, -4 }, { 19676, 10, -4 }, { -16243, 10, -4 }, { -19082, 10, -4 }, { 935, 10, -3 }, { 13442, 10, -4 }, { -8374, 10, -4 }, { 9736, 10, -4 }, { -12081, 10, -4 }, { -25634, 10, -4 }, { 2933, 10, -3 }, { -3027, 10, -4 }, { 40897, 10, -4 }, { -33685, 10, -4 }, { -17211, 10, -4 }, { -2088, 10, -4 }, { 20819, 10, -4 }, { 22193, 10, -4 }, { -5332, 10, -4 }, { 10971, 10, -4 }, { -11289, 10, -4 }, { -11363, 10, -4 }, { 25993, 10, -4 }, { 11744, 10, -4 }, { 17962, 10, -4 }, { 1446, 10, -4 }, { 10737, 10, -4 }, { -22504, 10, -4 }, { 534, 10, -4 }, { -31826, 10, -4 }, { -20719, 10, -4 }, { 11507, 10, -4 }, { -15555, 10, -4 }, { 16674, 10, -4 }, { -22019, 10, -4 }, { -21633, 10, -4 }, { -3214, 10, -3 }, { 1987, 10, -3 }, { 34873, 10, -4 }, { 35292, 10, -4 }, { -5915, 10, -4 }, { 50491, 10, -4 }, { 42572, 10, -4 }, { 36761, 10, -4 }, { -4511, 10, -3 }, { -2634, 10, -3 }, { -43034, 10, -4 }, { -30247, 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 "04276D7500000001" }, { 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 { 2207199, 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 { 55859, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74725, 10, -2 }, { 834, 10, -2 }, { 739, 10, -2 }, { 395, 10, -2 }, { 2006, 10, -2 }, { 5, 10, 0 }, { 47, 10, -2 }, { -319, 10, -2 }, { 322, 10, -2 }, { -777, 10, -2 }, { -607, 10, -2 }, { -297, 10, -2 }, { -514, 10, -2 }, { 63, 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 { 1629187, 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 { 4054, 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, 2, 4, 5, 3, 6, 7 } } } } }, 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 { "48", "1 -0.18", "12 0.14", "13 0.27", "14 0.27", "15 -0.14", "16 -0.14", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.36", "21 0.08", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.31", "26 0.08", "27 -0.15", "28 0.41", "29 -0.15", "3 -0.36", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.72", "35 0.28", "36 -0.15", "37 0.28", "38 0.37", "4 -0.81", "5 -0.62", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.4", "61 0.4", "65 0.15", "69 0.4", "7 -0.9", "8 -0.87", "9 0.14" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 7 donor", "1 8 donor", "4 5 6 8 34 cation", "6 15 18 19 23 24 27 rings", "6 16 20 21 25 26 29 rings", "6 22 30 31 32 33 36 rings", "6 4 9 10 11 13 14 rings", "6 5 6 20 25 28 34 rings" } } }, count { heavy-atom 38, 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 29 } } }