PC-Compounds ::= { { id { id cid 45280966 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107 }, element { o, o, 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, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 49, 49, 50 }, aid2 { 25, 28, 34, 39, 10, 12, 14, 11, 18, 25, 17, 21, 28, 16, 26, 34, 33, 39, 97, 13, 16, 51, 12, 19, 52, 53, 54, 15, 55, 56, 15, 57, 58, 59, 60, 61, 62, 18, 27, 63, 64, 65, 22, 66, 67, 21, 23, 24, 68, 69, 70, 36, 37, 71, 29, 72, 73, 30, 74, 75, 28, 33, 35, 76, 38, 77, 78, 31, 79, 80, 32, 81, 82, 32, 83, 84, 85, 86, 87, 88, 39, 40, 89, 90, 91, 92, 93, 94, 95, 96, 41, 42, 43, 44, 45, 98, 46, 99, 48, 100, 49, 101, 47, 102, 47, 103, 104, 50, 105, 50, 106, 107 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 16, bottom 13, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 19, bottom 12, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 27, bottom 18, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 35, bottom 33, below 76, parity counterclockwise, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107 }, conformers { { x { { 25837, 10, -4 }, { 46002, 10, -4 }, { -37964, 10, -4 }, { -6278, 10, -3 }, { -9424, 10, -4 }, { 15284, 10, -4 }, { 32768, 10, -4 }, { -39051, 10, -4 }, { -66637, 10, -4 }, { -22553, 10, -4 }, { 5218, 10, -4 }, { -8656, 10, -4 }, { -2213, 10, -3 }, { -7287, 10, -4 }, { -12148, 10, -4 }, { -24958, 10, -4 }, { 19937, 10, -4 }, { 15522, 10, -4 }, { 6184, 10, -4 }, { 55526, 10, -4 }, { 42311, 10, -4 }, { 20057, 10, -4 }, { 66667, 10, -4 }, { 53727, 10, -4 }, { 24981, 10, -4 }, { -47382, 10, -4 }, { 9468, 10, -4 }, { 35647, 10, -4 }, { 80488, 10, -4 }, { 65099, 10, -4 }, { 8152, 10, -3 }, { 77081, 10, -4 }, { -61347, 10, -4 }, { -4415, 10, -3 }, { -4757, 10, -3 }, { 19798, 10, -4 }, { 24513, 10, -4 }, { 11375, 10, -4 }, { -58813, 10, -4 }, { -51391, 10, -4 }, { 4948, 10, -4 }, { 1957, 10, -3 }, { -648, 10, -2 }, { -41531, 10, -4 }, { 6717, 10, -4 }, { 21339, 10, -4 }, { 14912, 10, -4 }, { -68351, 10, -4 }, { -4508, 10, -3 }, { -5849, 10, -3 }, { -30497, 10, -4 }, { 7003, 10, -4 }, { -11189, 10, -4 }, { -16167, 10, -4 }, { -32012, 10, -4 }, { -18615, 10, -4 }, { -13333, 10, -4 }, { 3093, 10, -4 }, { -16736, 10, -4 }, { -3826, 10, -4 }, { -19258, 10, -4 }, { -21911, 10, -4 }, { 21524, 10, -4 }, { 5833, 10, -4 }, { 22732, 10, -4 }, { 3315, 10, -4 }, { -1284, 10, -4 }, { 58512, 10, -4 }, { 38229, 10, -4 }, { 44161, 10, -4 }, { 27573, 10, -4 }, { 67575, 10, -4 }, { 63761, 10, -4 }, { 52339, 10, -4 }, { 44555, 10, -4 }, { -43055, 10, -4 }, { 9431, 10, -4 }, { -411, 10, -4 }, { 83432, 10, -4 }, { 87687, 10, -4 }, { 61204, 10, -4 }, { 68444, 10, -4 }, { 91968, 10, -4 }, { 75842, 10, -4 }, { 74953, 10, -4 }, { 8552, 10, -3 }, { -68438, 10, -4 }, { -60919, 10, -4 }, { -54222, 10, -4 }, { -37631, 10, -4 }, { 12587, 10, -4 }, { 29654, 10, -4 }, { 17038, 10, -4 }, { 17075, 10, -4 }, { 26129, 10, -4 }, { 33978, 10, -4 }, { -76605, 10, -4 }, { -1452, 10, -4 }, { 24462, 10, -4 }, { -72587, 10, -4 }, { -31052, 10, -4 }, { 1714, 10, -4 }, { 27683, 10, -4 }, { 16282, 10, -4 }, { -78789, 10, -4 }, { -37404, 10, -4 }, { -61253, 10, -4 } }, y { { 14553, 10, -4 }, { 1738, 10, -4 }, { -31029, 10, -4 }, { -36192, 10, -4 }, { 6933, 10, -4 }, { 16238, 10, -4 }, { -3902, 10, -4 }, { -9841, 10, -4 }, { -13592, 10, -4 }, { 385, 10, -4 }, { 25871, 10, -4 }, { 19327, 10, -4 }, { -9481, 10, -4 }, { 93, 10, -2 }, { -3571, 10, -4 }, { -6684, 10, -4 }, { -2175, 10, -4 }, { 1233, 10, -3 }, { 38744, 10, -4 }, { -6122, 10, -4 }, { -13205, 10, -4 }, { 4553, 10, -3 }, { -1661, 10, -3 }, { 27, 10, -2 }, { 11767, 10, -4 }, { -4, 10, -4 }, { -11988, 10, -4 }, { 2639, 10, -4 }, { -11154, 10, -4 }, { 12702, 10, -4 }, { -6833, 10, -4 }, { 748, 10, -3 }, { -159, 10, -4 }, { -22071, 10, -4 }, { -2608, 10, -4 }, { 57812, 10, -4 }, { 49665, 10, -4 }, { -25737, 10, -4 }, { -24618, 10, -4 }, { 9732, 10, -4 }, { -29276, 10, -4 }, { -34956, 10, -4 }, { 12285, 10, -4 }, { 1863, 10, -3 }, { -42036, 10, -4 }, { -47715, 10, -4 }, { -51255, 10, -4 }, { 23736, 10, -4 }, { 30082, 10, -4 }, { 32635, 10, -4 }, { 7738, 10, -4 }, { 28726, 10, -4 }, { 17495, 10, -4 }, { 26509, 10, -4 }, { -10648, 10, -4 }, { -19422, 10, -4 }, { 17705, 10, -4 }, { 11098, 10, -4 }, { -1701, 10, -4 }, { -10557, 10, -4 }, { -16029, 10, -4 }, { -615, 10, -4 }, { -3851, 10, -4 }, { 1377, 10, -3 }, { 18864, 10, -4 }, { 36653, 10, -4 }, { 45876, 10, -4 }, { 46, 10, -3 }, { -18038, 10, -4 }, { -20906, 10, -4 }, { 3866, 10, -3 }, { -2182, 10, -3 }, { -24264, 10, -4 }, { -3427, 10, -4 }, { 8603, 10, -4 }, { 9889, 10, -4 }, { -12522, 10, -4 }, { -8487, 10, -4 }, { -3069, 10, -4 }, { -1929, 10, -3 }, { 21437, 10, -4 }, { 16524, 10, -4 }, { -7763, 10, -4 }, { -13746, 10, -4 }, { 8304, 10, -4 }, { 14251, 10, -4 }, { 639, 10, -3 }, { 3025, 10, -4 }, { -10919, 10, -4 }, { -5827, 10, -4 }, { 65259, 10, -4 }, { 6257, 10, -3 }, { 54993, 10, -4 }, { 5614, 10, -3 }, { 41015, 10, -4 }, { 55167, 10, -4 }, { -14921, 10, -4 }, { -22182, 10, -4 }, { -32418, 10, -4 }, { 5385, 10, -4 }, { 16769, 10, -4 }, { -44792, 10, -4 }, { -54908, 10, -4 }, { -61193, 10, -4 }, { 25709, 10, -4 }, { 37015, 10, -4 }, { 41549, 10, -4 } }, z { { 32087, 10, -4 }, { 21102, 10, -4 }, { 1612, 10, -3 }, { 8299, 10, -4 }, { 22127, 10, -4 }, { 11311, 10, -4 }, { 2677, 10, -4 }, { 6223, 10, -4 }, { 5343, 10, -4 }, { 21294, 10, -4 }, { 15448, 10, -4 }, { 14487, 10, -4 }, { 32982, 10, -4 }, { 36425, 10, -4 }, { 42878, 10, -4 }, { 8014, 10, -4 }, { -4118, 10, -4 }, { -269, 10, -3 }, { 7022, 10, -4 }, { -6405, 10, -4 }, { -3169, 10, -4 }, { 7044, 10, -4 }, { -7659, 10, -4 }, { -18873, 10, -4 }, { 20181, 10, -4 }, { -758, 10, -4 }, { 1183, 10, -4 }, { 14596, 10, -4 }, { -11245, 10, -4 }, { -20802, 10, -4 }, { -25831, 10, -4 }, { -28657, 10, -4 }, { 53, 10, -2 }, { 10483, 10, -4 }, { -15833, 10, -4 }, { -2103, 10, -4 }, { 21075, 10, -4 }, { -4581, 10, -4 }, { 7907, 10, -4 }, { -23515, 10, -4 }, { -16444, 10, -4 }, { 1929, 10, -4 }, { -26384, 10, -4 }, { -27774, 10, -4 }, { -21797, 10, -4 }, { -3422, 10, -4 }, { -15286, 10, -4 }, { -33514, 10, -4 }, { -34903, 10, -4 }, { -37774, 10, -4 }, { 23227, 10, -4 }, { 25868, 10, -4 }, { 4004, 10, -4 }, { 18066, 10, -4 }, { 37559, 10, -4 }, { 2999, 10, -3 }, { 40081, 10, -4 }, { 3919, 10, -3 }, { 52639, 10, -4 }, { 44351, 10, -4 }, { 7519, 10, -4 }, { -564, 10, -4 }, { -14856, 10, -4 }, { -7533, 10, -4 }, { -7745, 10, -4 }, { -3365, 10, -4 }, { 1077, 10, -3 }, { 1804, 10, -4 }, { -12105, 10, -4 }, { 4406, 10, -4 }, { 3009, 10, -4 }, { 1967, 10, -4 }, { -14973, 10, -4 }, { -27862, 10, -4 }, { -17739, 10, -4 }, { 1254, 10, -4 }, { 12133, 10, -4 }, { -1868, 10, -4 }, { -446, 10, -3 }, { -9675, 10, -4 }, { -26192, 10, -4 }, { -11078, 10, -4 }, { -29062, 10, -4 }, { -32183, 10, -4 }, { -39393, 10, -4 }, { -26806, 10, -4 }, { 202, 10, -4 }, { 15788, 10, -4 }, { -18495, 10, -4 }, { -19236, 10, -4 }, { 1436, 10, -4 }, { -2517, 10, -4 }, { -12319, 10, -4 }, { 2584, 10, -3 }, { 27547, 10, -4 }, { 20663, 10, -4 }, { 3943, 10, -4 }, { -21624, 10, -4 }, { 11292, 10, -4 }, { -2325, 10, -3 }, { -25572, 10, -4 }, { -31035, 10, -4 }, { 1673, 10, -4 }, { -19447, 10, -4 }, { -35775, 10, -4 }, { -38213, 10, -4 }, { -43329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2EEC600000001" }, { 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 { 1086329, 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 { 65993, 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 { "11135926 11 18270971150031542079", "11227688 84 17843974637237910342", "11285246 1 17332233200882568757", "11377469 6 17632026285935179265", "11445158 3 17832748838003230560", "14068700 675 17203891838256644048", "14340393 91 18187090563321159140", "15406563 42 17385448691361545142", "208703 8 16200133423048880709", "21033650 10 17458347429496239361", "22121540 332 17750228287078655404", "5951187 136 18045186459296633985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 98059, 10, -2 }, { 1877, 10, -2 }, { 644, 10, -2 }, { 437, 10, -2 }, { 538, 10, -2 }, { 144, 10, -2 }, { 23, 10, -2 }, { -111, 10, -2 }, { -1937, 10, -2 }, { 88, 10, -2 }, { -101, 10, -2 }, { -394, 10, -2 }, { 28, 10, -1 }, { 707, 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 { 206451, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 5459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 29, 103, 45, 51, 107, 59, 83, 31, 91, 24, 9, 72, 13, 23, 39, 25, 8, 109, 95, 90, 75, 84, 60, 76, 28, 93, 69, 94, 54, 66, 62, 112, 64, 81, 55, 50, 108, 101, 79, 110, 87, 38, 40, 47, 114, 85, 113, 92, 16, 102, 117, 34, 44, 7, 33, 21, 22, 30, 105, 99, 53, 6, 86, 14, 56, 61, 15, 5, 77, 96, 43, 35, 67, 97, 106, 116, 111, 42, 71, 57, 52, 46, 88, 11, 37, 20, 26, 73, 115, 68, 74, 48, 82, 18, 63, 49, 12, 100, 78, 98, 36, 17, 4, 10, 3, 70, 27, 89, 41, 58, 19, 65, 2, 80, 32, 118 } } } } }, 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 -0.57", "10 0.27", "100 0.15", "101 0.15", "102 0.15", "103 0.15", "104 0.15", "105 0.15", "106 0.15", "107 0.15", "11 0.3", "12 0.27", "14 0.27", "16 0.3", "17 0.3", "18 0.3", "2 -0.57", "21 0.3", "25 0.63", "26 0.3", "27 0.14", "28 0.63", "3 -0.57", "33 0.3", "34 0.63", "35 0.14", "38 -0.14", "39 0.63", "4 -0.57", "40 -0.14", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "47 -0.15", "48 -0.15", "49 -0.15", "5 -0.81", "50 -0.15", "6 -0.66", "7 -0.66", "8 -0.66", "9 -0.73", "97 0.37", "98 0.15", "99 0.15" } }, { 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 { 17, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 9 donor", "3 22 36 37 hydrophobe", "5 5 10 13 14 15 rings", "6 38 41 42 45 46 47 rings", "6 40 43 44 48 49 50 rings", "6 6 7 17 18 25 28 rings", "6 8 9 26 33 34 39 rings", "7 20 23 24 29 30 31 32 rings" } } }, count { heavy-atom 50, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }