PC-Compounds ::= { { id { id cid 68051231 }, 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 }, element { o, o, n, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35, 36 }, aid2 { 16, 25, 32, 9, 15, 26, 12, 18, 19, 13, 25, 52, 17, 27, 56, 20, 32, 57, 15, 30, 10, 21, 14, 22, 13, 14, 16, 20, 37, 38, 39, 40, 41, 17, 23, 24, 28, 42, 43, 29, 44, 45, 46, 47, 24, 48, 23, 49, 50, 51, 53, 54, 30, 55, 33, 34, 58, 59, 60, 61, 62, 63, 64, 32, 35, 36, 35, 65, 36, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 88098, 10, -4 }, { -51186, 10, -4 }, { 34605, 10, -4 }, { -95502, 10, -4 }, { 97231, 10, -4 }, { -744, 10, -4 }, { -61813, 10, -4 }, { 21908, 10, -4 }, { 37668, 10, -4 }, { 50919, 10, -4 }, { 73344, 10, -4 }, { -82133, 10, -4 }, { 83919, 10, -4 }, { 607, 10, -2 }, { 22064, 10, -4 }, { 75964, 10, -4 }, { 11696, 10, -4 }, { -104847, 10, -4 }, { -100223, 10, -4 }, { -75208, 10, -4 }, { 2793, 10, -3 }, { 53684, 10, -4 }, { 66213, 10, -4 }, { 14784, 10, -4 }, { 9677, 10, -3 }, { 42543, 10, -4 }, { -13069, 10, -4 }, { -118677, 10, -4 }, { -101427, 10, -4 }, { 34523, 10, -4 }, { -37692, 10, -4 }, { -50521, 10, -4 }, { -14961, 10, -4 }, { -23487, 10, -4 }, { -27272, 10, -4 }, { -35798, 10, -4 }, { -82185, 10, -4 }, { -7597, 10, -3 }, { 83862, 10, -4 }, { 81733, 10, -4 }, { 58569, 10, -4 }, { -101497, 10, -4 }, { -105428, 10, -4 }, { -93147, 10, -4 }, { -109686, 10, -4 }, { -74667, 10, -4 }, { -80416, 10, -4 }, { 29447, 10, -4 }, { 46162, 10, -4 }, { 68282, 10, -4 }, { 7653, 10, -4 }, { 100011, 10, -4 }, { 106836, 10, -4 }, { 93933, 10, -4 }, { 52899, 10, -4 }, { -1107, 10, -4 }, { -60932, 10, -4 }, { -124754, 10, -4 }, { -118237, 10, -4 }, { -12405, 10, -3 }, { -104139, 10, -4 }, { -92086, 10, -4 }, { -109351, 10, -4 }, { 37228, 10, -4 }, { -7209, 10, -4 }, { -22104, 10, -4 }, { -28591, 10, -4 }, { -43536, 10, -4 } }, y { { -21442, 10, -4 }, { -19982, 10, -4 }, { 15246, 10, -4 }, { -10761, 10, -4 }, { -9881, 10, -4 }, { 18797, 10, -4 }, { 102, 10, -4 }, { 33473, 10, -4 }, { 2169, 10, -4 }, { -3898, 10, -4 }, { -8389, 10, -4 }, { -5062, 10, -4 }, { -7261, 10, -4 }, { -2689, 10, -4 }, { 21136, 10, -4 }, { -15539, 10, -4 }, { 1339, 10, -3 }, { -993, 10, -4 }, { -15336, 10, -4 }, { -5254, 10, -4 }, { -5061, 10, -4 }, { -10844, 10, -4 }, { -16662, 10, -4 }, { 801, 10, -4 }, { -22108, 10, -4 }, { 2472, 10, -3 }, { 12228, 10, -4 }, { -7022, 10, -4 }, { -3755, 10, -4 }, { 35735, 10, -4 }, { -869, 10, -4 }, { -7705, 10, -4 }, { 585, 10, -4 }, { 17323, 10, -4 }, { -5963, 10, -4 }, { 10775, 10, -4 }, { 5184, 10, -4 }, { -11002, 10, -4 }, { 2801, 10, -4 }, { -14362, 10, -4 }, { 2728, 10, -4 }, { 1805, 10, -4 }, { 84, 10, -2 }, { -22702, 10, -4 }, { -208, 10, -2 }, { -15475, 10, -4 }, { 923, 10, -4 }, { -1525, 10, -3 }, { -11825, 10, -4 }, { -22081, 10, -4 }, { -5591, 10, -4 }, { -2135, 10, -4 }, { -24156, 10, -4 }, { -3077, 10, -3 }, { 22889, 10, -4 }, { 28908, 10, -4 }, { 10169, 10, -4 }, { -438, 10, -4 }, { -16775, 10, -4 }, { -8114, 10, -4 }, { -7776, 10, -4 }, { 1734, 10, -4 }, { 3313, 10, -4 }, { 45198, 10, -4 }, { -3476, 10, -4 }, { 26348, 10, -4 }, { -14955, 10, -4 }, { 14908, 10, -4 } }, z { { -8933, 10, -4 }, { 4491, 10, -4 }, { -4705, 10, -4 }, { -2474, 10, -4 }, { 10511, 10, -4 }, { 514, 10, -3 }, { 9114, 10, -4 }, { -7672, 10, -4 }, { -662, 10, -4 }, { -2659, 10, -4 }, { 5351, 10, -4 }, { -3539, 10, -4 }, { 15968, 10, -4 }, { 7221, 10, -4 }, { -2994, 10, -4 }, { -6414, 10, -4 }, { 3271, 10, -4 }, { 3153, 10, -4 }, { -15558, 10, -4 }, { 10008, 10, -4 }, { 5207, 10, -4 }, { -14432, 10, -4 }, { -16334, 10, -4 }, { 714, 10, -3 }, { 2521, 10, -4 }, { -10745, 10, -4 }, { 5443, 10, -4 }, { 494, 10, -3 }, { -25317, 10, -4 }, { -12462, 10, -4 }, { 6053, 10, -4 }, { 6379, 10, -4 }, { -2003, 10, -4 }, { 13193, 10, -4 }, { -1697, 10, -4 }, { 13497, 10, -4 }, { -7484, 10, -4 }, { -10427, 10, -4 }, { 20306, 10, -4 }, { 24033, 10, -4 }, { 16414, 10, -4 }, { 13207, 10, -4 }, { -246, 10, -3 }, { -19586, 10, -4 }, { -14845, 10, -4 }, { 13931, 10, -4 }, { 17382, 10, -4 }, { 862, 10, -3 }, { -22224, 10, -4 }, { -25522, 10, -4 }, { 12262, 10, -4 }, { 4483, 10, -4 }, { -1273, 10, -4 }, { 864, 10, -3 }, { -13257, 10, -4 }, { 5932, 10, -4 }, { 1001, 10, -3 }, { 1125, 10, -3 }, { 9911, 10, -4 }, { -4528, 10, -4 }, { -35156, 10, -4 }, { -2679, 10, -3 }, { -22707, 10, -4 }, { -16912, 10, -4 }, { -8442, 10, -4 }, { 19093, 10, -4 }, { -7661, 10, -4 }, { 199, 10, -2 } }, data { { urn { label 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 43, 59, 23, 58, 68, 44, 1, 26, 10, 14, 45, 57, 21, 67, 64, 17, 22, 5, 34, 66, 31, 52, 19, 29, 41, 40, 50, 15, 9, 24, 33, 56, 46, 54, 18, 48, 55, 7, 51, 35, 11, 39, 53, 38, 60, 62, 8, 65, 30, 2, 42, 16, 36, 25, 47, 63, 32, 37, 61, 13, 3, 27, 6, 49, 28, 12, 20 } } } } }, 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 -0.36", "10 0.03", "11 -0.14", "12 0.27", "13 0.41", "14 -0.15", "15 0.14", "16 0.08", "17 0.15", "18 0.27", "19 0.27", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 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17 21 24 rings" } } }, count { heavy-atom 36, 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 5 } } }