PC-Compounds ::= { { id { id cid 68862166 }, 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 }, element { br, f, f, f, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 37, 37, 37 }, aid2 { 36, 30, 30, 30, 26, 35, 28, 37, 11, 12, 15, 13, 14, 16, 15, 23, 20, 23, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 17, 18, 19, 20, 21, 22, 46, 24, 47, 25, 26, 48, 27, 30, 29, 27, 49, 28, 50, 28, 51, 31, 32, 33, 52, 34, 53, 36, 54, 36, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 58, 59, 60, 61 }, conformers { { x { { -78347, 10, -4 }, { 86642, 10, -4 }, { 74363, 10, -4 }, { 72567, 10, -4 }, { -2755, 10, -4 }, { -29837, 10, -4 }, { -798, 10, -4 }, { 26932, 10, -4 }, { -23209, 10, -4 }, { -40569, 10, -4 }, { 7064, 10, -4 }, { 5859, 10, -4 }, { 21912, 10, -4 }, { 17429, 10, -4 }, { -14214, 10, -4 }, { 40347, 10, -4 }, { -17602, 10, -4 }, { 50137, 10, -4 }, { 43995, 10, -4 }, { -31321, 10, -4 }, { -8022, 10, -4 }, { 63577, 10, -4 }, { -36011, 10, -4 }, { 57436, 10, -4 }, { -351, 10, -2 }, { -12079, 10, -4 }, { 67227, 10, -4 }, { -25634, 10, -4 }, { -45972, 10, -4 }, { 74043, 10, -4 }, { -58056, 10, -4 }, { -43539, 10, -4 }, { -67706, 10, -4 }, { -53189, 10, -4 }, { 10928, 10, -4 }, { -65271, 10, -4 }, { -31227, 10, -4 }, { 3581, 10, -4 }, { 5653, 10, -4 }, { -1255, 10, -4 }, { 9593, 10, -4 }, { 23402, 10, -4 }, { 2733, 10, -3 }, { 13538, 10, -4 }, { 22286, 10, -4 }, { 47547, 10, -4 }, { 36609, 10, -4 }, { 2438, 10, -4 }, { 60276, 10, -4 }, { -45673, 10, -4 }, { 77637, 10, -4 }, { -60217, 10, -4 }, { -34265, 10, -4 }, { -77061, 10, -4 }, { -51147, 10, -4 }, { 16933, 10, -4 }, { 13102, 10, -4 }, { 13965, 10, -4 }, { -34572, 10, -4 }, { -21631, 10, -4 }, { -38713, 10, -4 } }, y { { 49787, 10, -4 }, { 5782, 10, -4 }, { -11354, 10, -4 }, { -2466, 10, -4 }, { -47013, 10, -4 }, { -53154, 10, -4 }, { 3579, 10, -4 }, { 11234, 10, -4 }, { 9851, 10, -4 }, { -6862, 10, -4 }, { 4893, 10, -4 }, { 6282, 10, -4 }, { 2324, 10, -4 }, { 16138, 10, -4 }, { -119, 10, -4 }, { 14937, 10, -4 }, { -13609, 10, -4 }, { 625, 10, -3 }, { 27332, 10, -4 }, { -16574, 10, -4 }, { -23846, 10, -4 }, { 9957, 10, -4 }, { 582, 10, -3 }, { 31037, 10, -4 }, { -29967, 10, -4 }, { -37144, 10, -4 }, { 22351, 10, -4 }, { -40205, 10, -4 }, { 16164, 10, -4 }, { 663, 10, -4 }, { 13593, 10, -4 }, { 28758, 10, -4 }, { 23615, 10, -4 }, { 38781, 10, -4 }, { -42994, 10, -4 }, { 36209, 10, -4 }, { -60031, 10, -4 }, { -2199, 10, -4 }, { 1499, 10, -3 }, { 10511, 10, -4 }, { -3128, 10, -4 }, { -8097, 10, -4 }, { 387, 10, -3 }, { 2589, 10, -3 }, { 17446, 10, -4 }, { -3522, 10, -4 }, { 34392, 10, -4 }, { -2107, 10, -3 }, { 40703, 10, -4 }, { -32551, 10, -4 }, { 25431, 10, -4 }, { 3916, 10, -4 }, { 31048, 10, -4 }, { 21457, 10, -4 }, { 48534, 10, -4 }, { -52117, 10, -4 }, { -36988, 10, -4 }, { -37998, 10, -4 }, { -7023, 10, -3 }, { -60499, 10, -4 }, { -55109, 10, -4 } }, z { { -4601, 10, -4 }, { -5448, 10, -4 }, { -123, 10, -4 }, { -19824, 10, -4 }, { 4245, 10, -4 }, { 3324, 10, -4 }, { 1565, 10, -4 }, { 2475, 10, -4 }, { 15, 10, -3 }, { 246, 10, -4 }, { -107, 10, -2 }, { 14308, 10, -4 }, { -7984, 10, -4 }, { 12457, 10, -4 }, { 1125, 10, -4 }, { 2914, 10, -4 }, { 1707, 10, -4 }, { -1905, 10, -4 }, { 817, 10, -3 }, { 1218, 10, -4 }, { 2724, 10, -4 }, { -1467, 10, -4 }, { -236, 10, -4 }, { 8609, 10, -4 }, { 1775, 10, -4 }, { 3263, 10, -4 }, { 3791, 10, -4 }, { 2788, 10, -4 }, { -1261, 10, -4 }, { -661, 10, -3 }, { -7737, 10, -4 }, { 422, 10, -3 }, { -8732, 10, -4 }, { 3225, 10, -4 }, { 4673, 10, -4 }, { -3252, 10, -4 }, { -9093, 10, -4 }, { -18306, 10, -4 }, { -1475, 10, -3 }, { 21505, 10, -4 }, { 18527, 10, -4 }, { -4897, 10, -4 }, { -17397, 10, -4 }, { 9275, 10, -4 }, { 22206, 10, -4 }, { -5905, 10, -4 }, { 11864, 10, -4 }, { 3038, 10, -4 }, { 1267, 10, -3 }, { 1427, 10, -4 }, { 4219, 10, -4 }, { -12201, 10, -4 }, { 9416, 10, -4 }, { -13829, 10, -4 }, { 7568, 10, -4 }, { 5465, 10, -4 }, { 13573, 10, -4 }, { -4591, 10, -4 }, { -7006, 10, -4 }, { -14338, 10, -4 }, { -15383, 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 "041AC0D600000001" }, { 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 { 1541193, 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 { 56004, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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"2019.06.18" }, value fval { 1558107, 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 { 3979, 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, 15, 18, 14, 26, 3, 30, 22, 21, 31, 19, 28, 5, 10, 32, 9, 12, 17, 11, 29, 8, 2, 27, 13, 4, 16, 24, 20, 23, 25, 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 { "45", "1 -0.11", "10 -0.62", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.1", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.31", "21 -0.15", "22 -0.14", "23 0.62", "24 -0.15", "25 -0.15", "26 0.08", "27 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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 } } }