PC-Compounds ::= { { id { id cid 53053423 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 2, 3, 6, 14, 17, 19, 26, 27, 9, 10, 11, 12, 13, 15, 19, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 37, 38, 16, 39, 40, 17, 18, 41, 42, 20, 43, 44, 45, 21, 46, 47, 48, 22, 23, 24, 49, 25, 50, 26, 51, 26, 52, 28, 53, 54, 55, 56, 57 }, order { double, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -57498, 10, -4 }, { -54063, 10, -4 }, { -69163, 10, -4 }, { 19037, 10, -4 }, { 72644, 10, -4 }, { -4383, 10, -3 }, { -20639, 10, -4 }, { 13236, 10, -4 }, { -45159, 10, -4 }, { -30733, 10, -4 }, { -33525, 10, -4 }, { -19376, 10, -4 }, { -9558, 10, -4 }, { -58422, 10, -4 }, { 3116, 10, -4 }, { -70035, 10, -4 }, { 6597, 10, -4 }, { -70967, 10, -4 }, { 22326, 10, -4 }, { 12, 10, -3 }, { 3526, 10, -3 }, { 39649, 10, -4 }, { 43432, 10, -4 }, { 52208, 10, -4 }, { 55991, 10, -4 }, { 60378, 10, -4 }, { 74211, 10, -4 }, { 84763, 10, -4 }, { -45023, 10, -4 }, { -54554, 10, -4 }, { -29672, 10, -4 }, { -30012, 10, -4 }, { -34154, 10, -4 }, { -34517, 10, -4 }, { -9928, 10, -4 }, { -19427, 10, -4 }, { -11882, 10, -4 }, { -7804, 10, -4 }, { -59931, 10, -4 }, { -49041, 10, -4 }, { -68881, 10, -4 }, { -79461, 10, -4 }, { -61828, 10, -4 }, { -72523, 10, -4 }, { -7937, 10, -3 }, { -933, 10, -4 }, { 6064, 10, -4 }, { -9855, 10, -4 }, { 33474, 10, -4 }, { 40379, 10, -4 }, { 55356, 10, -4 }, { 62318, 10, -4 }, { 77332, 10, -4 }, { 64933, 10, -4 }, { 94288, 10, -4 }, { 81846, 10, -4 }, { 86303, 10, -4 } }, y { { 13151, 10, -4 }, { 26816, 10, -4 }, { 669, 10, -3 }, { -1904, 10, -3 }, { 12434, 10, -4 }, { 3221, 10, -4 }, { -13481, 10, -4 }, { -11535, 10, -4 }, { -10931, 10, -4 }, { 9027, 10, -4 }, { -19149, 10, -4 }, { 424, 10, -4 }, { -21585, 10, -4 }, { 11793, 10, -4 }, { -19202, 10, -4 }, { 19859, 10, -4 }, { -2378, 10, -3 }, { 18554, 10, -4 }, { -11804, 10, -4 }, { -32152, 10, -4 }, { -5561, 10, -4 }, { 2098, 10, -4 }, { -7165, 10, -4 }, { 8154, 10, -4 }, { -1109, 10, -4 }, { 6551, 10, -4 }, { 24637, 10, -4 }, { 33086, 10, -4 }, { -11579, 10, -4 }, { -15177, 10, -4 }, { 19145, 10, -4 }, { 9537, 10, -4 }, { -19562, 10, -4 }, { -29408, 10, -4 }, { 4793, 10, -4 }, { 913, 10, -4 }, { -32269, 10, -4 }, { -1991, 10, -3 }, { 1302, 10, -4 }, { 15393, 10, -4 }, { 30437, 10, -4 }, { 16509, 10, -4 }, { 22168, 10, -4 }, { 8128, 10, -4 }, { 24446, 10, -4 }, { -26654, 10, -4 }, { -41136, 10, -4 }, { -35321, 10, -4 }, { 3432, 10, -4 }, { -13053, 10, -4 }, { 13795, 10, -4 }, { -2393, 10, -4 }, { 22371, 10, -4 }, { 30491, 10, -4 }, { 27705, 10, -4 }, { 35321, 10, -4 }, { 42499, 10, -4 } }, z { { 6966, 10, -4 }, { 1023, 10, -3 }, { 12567, 10, -4 }, { -11499, 10, -4 }, { -2003, 10, -4 }, { 9762, 10, -4 }, { 6582, 10, -4 }, { 9032, 10, -4 }, { 5278, 10, -4 }, { 5645, 10, -4 }, { 10808, 10, -4 }, { 11169, 10, -4 }, { 11621, 10, -4 }, { -107, 10, -2 }, { 3849, 10, -4 }, { -16271, 10, -4 }, { -8615, 10, -4 }, { -31382, 10, -4 }, { -449, 10, -4 }, { -1877, 10, -3 }, { -853, 10, -4 }, { 9948, 10, -4 }, { -12042, 10, -4 }, { 9558, 10, -4 }, { -12434, 10, -4 }, { -1633, 10, -4 }, { 5225, 10, -4 }, { -159, 10, -3 }, { -5649, 10, -4 }, { 8958, 10, -4 }, { 9688, 10, -4 }, { -527, 10, -3 }, { 21765, 10, -4 }, { 7059, 10, -4 }, { 7738, 10, -4 }, { 22143, 10, -4 }, { 10552, 10, -4 }, { 22328, 10, -4 }, { -1333, 10, -3 }, { -1499, 10, -3 }, { -13632, 10, -4 }, { -11787, 10, -4 }, { -36204, 10, -4 }, { -34335, 10, -4 }, { -35184, 10, -4 }, { -28174, 10, -4 }, { -20696, 10, -4 }, { -15584, 10, -4 }, { 18798, 10, -4 }, { -20655, 10, -4 }, { 18287, 10, -4 }, { -21174, 10, -4 }, { 15479, 10, -4 }, { 5414, 10, -4 }, { -2076, 10, -4 }, { -11906, 10, -4 }, { 3761, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032987EF00000001" }, { 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 { 460317, 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 { 40613, 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 { "10006869 2 18189041028703428288", "10554248 39 18269266876833104726", "10740516 88 10303540554039586244", "10883706 17 13686300167217395836", "11211813 15 18411691106699120205", "11421887 103 18260816094876855797", "12895837 130 18271811271272054917", "13530399 1 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"2019.06.18" }, value fval { 1113984, 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 { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 103, 74, 55, 99, 86, 21, 61, 96, 140, 109, 153, 106, 162, 119, 144, 173, 49, 160, 166, 178, 161, 142, 92, 154, 149, 59, 128, 176, 150, 129, 112, 131, 11, 98, 134, 110, 136, 87, 102, 88, 14, 125, 152, 101, 135, 89, 73, 126, 174, 165, 120, 111, 41, 147, 80, 118, 62, 138, 60, 22, 172, 90, 180, 175, 169, 32, 113, 78, 105, 114, 84, 58, 100, 171, 52, 65, 64, 63, 179, 116, 30, 82, 164, 19, 151, 91, 35, 115, 130, 26, 79, 68, 51, 16, 167, 168, 104, 159, 50, 127, 124, 56, 54, 47, 163, 23, 75, 95, 184, 182, 83, 181, 37, 132, 31, 157, 42, 53, 25, 57, 6, 148, 139, 36, 46, 97, 18, 93, 170, 72, 158, 108, 24, 17, 77, 94, 121, 146, 133, 3, 156, 76, 71, 67, 33, 183, 137, 9, 69, 141, 2, 81, 15, 45, 117, 107, 27, 28, 185, 85, 122, 177, 13, 12, 8, 155, 7, 34, 48, 5, 44, 70, 123, 66, 29, 38, 10, 143, 20, 39, 186, 4, 43, 40 } } } } }, 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 { "29", "1 1.33", "10 0.36", "11 0.27", "12 0.27", "13 0.45", "14 0.11", "15 0.05", "17 -0.04", "19 0.43", "2 -0.65", "20 0.18", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.65", "4 -0.28", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.85", "7 -0.81", "8 -0.57", "9 0.36" } }, { 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 { "8", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "5 4 8 15 17 19 rings", "6 21 22 23 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 1 } } }