PC-Compounds ::= { { id { id cid 57398410 }, 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 }, element { cl, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 11, 12, 13, 13, 14, 24, 25, 26, 6, 7, 11, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 38, 39, 36, 37, 14, 16, 15, 17, 19, 20, 18, 40, 21, 41, 21, 22, 42, 23, 43, 44, 24, 45, 24, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, 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, single, single, double, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -63614, 10, -4 }, { -11417, 10, -4 }, { -9925, 10, -4 }, { 53133, 10, -4 }, { -274, 10, -3 }, { -14854, 10, -4 }, { 5552, 10, -4 }, { -10687, 10, -4 }, { 9686, 10, -4 }, { -2373, 10, -4 }, { -7204, 10, -4 }, { -24355, 10, -4 }, { -3171, 10, -4 }, { -23156, 10, -4 }, { 11248, 10, -4 }, { -36628, 10, -4 }, { -34789, 10, -4 }, { -48101, 10, -4 }, { 18434, 10, -4 }, { 17973, 10, -4 }, { -47221, 10, -4 }, { 32344, 10, -4 }, { 31884, 10, -4 }, { 39069, 10, -4 }, { 60224, 10, -4 }, { 60688, 10, -4 }, { 3672, 10, -4 }, { -20264, 10, -4 }, { -2188, 10, -3 }, { -234, 10, -4 }, { 14545, 10, -4 }, { -19606, 10, -4 }, { -4883, 10, -4 }, { 16671, 10, -4 }, { 15038, 10, -4 }, { -15726, 10, -4 }, { 649, 10, -4 }, { 1005, 10, -4 }, { -8637, 10, -4 }, { -37267, 10, -4 }, { -34207, 10, -4 }, { 13333, 10, -4 }, { 12639, 10, -4 }, { -56236, 10, -4 }, { 37474, 10, -4 }, { 36654, 10, -4 }, { 71056, 10, -4 }, { 57248, 10, -4 }, { 58519, 10, -4 }, { 71455, 10, -4 }, { 59227, 10, -4 }, { 57909, 10, -4 } }, y { { 2487, 10, -4 }, { 3373, 10, -4 }, { 22422, 10, -4 }, { 8663, 10, -4 }, { -20037, 10, -4 }, { -26396, 10, -4 }, { -30666, 10, -4 }, { -37758, 10, -4 }, { -42021, 10, -4 }, { -48258, 10, -4 }, { -9072, 10, -4 }, { 74, 10, -2 }, { 12667, 10, -4 }, { 19311, 10, -4 }, { 11642, 10, -4 }, { 1817, 10, -4 }, { 26196, 10, -4 }, { 8803, 10, -4 }, { 10976, 10, -4 }, { 11324, 10, -4 }, { 20777, 10, -4 }, { 999, 10, -3 }, { 10338, 10, -4 }, { 9671, 10, -4 }, { 84, 10, -2 }, { 7952, 10, -4 }, { -1572, 10, -3 }, { -18921, 10, -4 }, { -30279, 10, -4 }, { -34783, 10, -4 }, { -26088, 10, -4 }, { -42458, 10, -4 }, { -33675, 10, -4 }, { -38182, 10, -4 }, { -49705, 10, -4 }, { -12231, 10, -4 }, { -6164, 10, -4 }, { -55886, 10, -4 }, { -53353, 10, -4 }, { -7497, 10, -4 }, { 35506, 10, -4 }, { 11192, 10, -4 }, { 12199, 10, -4 }, { 26096, 10, -4 }, { 9494, 10, -4 }, { 10203, 10, -4 }, { 7599, 10, -4 }, { -25, 10, -3 }, { 17609, 10, -4 }, { 7176, 10, -4 }, { 16964, 10, -4 }, { -894, 10, -4 } }, z { { 6597, 10, -4 }, { 4926, 10, -4 }, { -6428, 10, -4 }, { 349, 10, -4 }, { 2589, 10, -4 }, { -4364, 10, -4 }, { 9921, 10, -4 }, { -13676, 10, -4 }, { 585, 10, -4 }, { -6374, 10, -4 }, { 12241, 10, -4 }, { 2817, 10, -4 }, { -777, 10, -4 }, { -4288, 10, -4 }, { -489, 10, -4 }, { 6407, 10, -4 }, { -8126, 10, -4 }, { 2507, 10, -4 }, { -12426, 10, -4 }, { 11727, 10, -4 }, { -4632, 10, -4 }, { -12148, 10, -4 }, { 12006, 10, -4 }, { 69, 10, -4 }, { 12987, 10, -4 }, { -12001, 10, -4 }, { -5201, 10, -4 }, { -10267, 10, -4 }, { 3119, 10, -4 }, { 18289, 10, -4 }, { 14215, 10, -4 }, { -17973, 10, -4 }, { -22042, 10, -4 }, { -6953, 10, -4 }, { 6277, 10, -4 }, { 18351, 10, -4 }, { 19229, 10, -4 }, { -13479, 10, -4 }, { 1052, 10, -4 }, { 11925, 10, -4 }, { -13673, 10, -4 }, { -22028, 10, -4 }, { 2116, 10, -3 }, { -7598, 10, -4 }, { -21701, 10, -4 }, { 21756, 10, -4 }, { 11537, 10, -4 }, { 19018, 10, -4 }, { 18675, 10, -4 }, { -10121, 10, -4 }, { -18059, 10, -4 }, { -1784, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD48A00000001" }, { 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 { 679559, 10, -4 } }, { urn { label "Feature", name "Self 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"15 0.05", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 0.37", "26 0.37", "3 -0.57", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 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 { 52, 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 { "6", "1 4 cation", "3 2 3 13 cation", "5 2 3 12 13 14 rings", "6 12 14 16 17 18 21 rings", "6 15 19 20 22 23 24 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 } } }