PC-Compounds ::= { { id { id cid 114778 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23 }, aid2 { 10, 45, 17, 48, 21, 23, 5, 7, 8, 11, 9, 12, 24, 7, 10, 13, 25, 26, 27, 10, 28, 29, 14, 16, 18, 17, 15, 30, 31, 13, 32, 33, 34, 35, 15, 19, 36, 37, 38, 39, 40, 41, 42, 43, 20, 44, 21, 22, 21, 46, 23, 47, 49 }, order { 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 } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 12, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 7, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 16, bottom 14, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 15, below 36, 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 }, conformers { { x { { -4471, 10, -3 }, { -56188, 10, -4 }, { 51625, 10, -4 }, { -12209, 10, -4 }, { -4821, 10, -4 }, { -30038, 10, -4 }, { -18514, 10, -4 }, { -24967, 10, -4 }, { 9884, 10, -4 }, { -36676, 10, -4 }, { -322, 10, -3 }, { -13919, 10, -4 }, { -24167, 10, -4 }, { 17435, 10, -4 }, { 10741, 10, -4 }, { 10367, 10, -4 }, { -45845, 10, -4 }, { 1761, 10, -3 }, { 32146, 10, -4 }, { 31013, 10, -4 }, { 38167, 10, -4 }, { 42309, 10, -4 }, { 5398, 10, -3 }, { -3415, 10, -4 }, { -36779, 10, -4 }, { -11861, 10, -4 }, { -22356, 10, -4 }, { -23648, 10, -4 }, { -26844, 10, -4 }, { -2098, 10, -4 }, { -8043, 10, -4 }, { -19406, 10, -4 }, { -8134, 10, -4 }, { -19341, 10, -4 }, { -32193, 10, -4 }, { 16699, 10, -4 }, { 10259, 10, -4 }, { 16508, 10, -4 }, { 20514, 10, -4 }, { 4166, 10, -4 }, { 7233, 10, -4 }, { -50524, 10, -4 }, { -40679, 10, -4 }, { 12088, 10, -4 }, { -50925, 10, -4 }, { 3624, 10, -3 }, { 41386, 10, -4 }, { -62132, 10, -4 }, { 64308, 10, -4 } }, y { { -15361, 10, -4 }, { 9753, 10, -4 }, { 5695, 10, -4 }, { -8317, 10, -4 }, { 5357, 10, -4 }, { 1167, 10, -4 }, { -8737, 10, -4 }, { -9058, 10, -4 }, { 6333, 10, -4 }, { -3924, 10, -4 }, { -20551, 10, -4 }, { 17479, 10, -4 }, { 15304, 10, -4 }, { -6786, 10, -4 }, { -19483, 10, -4 }, { 833, 10, -3 }, { 587, 10, -3 }, { 18511, 10, -4 }, { -5444, 10, -4 }, { 18722, 10, -4 }, { 6946, 10, -4 }, { -14546, 10, -4 }, { -7259, 10, -4 }, { 5842, 10, -4 }, { 397, 10, -4 }, { -6021, 10, -4 }, { -18757, 10, -4 }, { -309, 10, -3 }, { -19384, 10, -4 }, { -21924, 10, -4 }, { -29694, 10, -4 }, { 20033, 10, -4 }, { 26482, 10, -4 }, { 17452, 10, -4 }, { 22709, 10, -4 }, { -7251, 10, -4 }, { -19792, 10, -4 }, { -28307, 10, -4 }, { 10518, 10, -4 }, { 16762, 10, -4 }, { -489, 10, -4 }, { 1195, 10, -4 }, { 14861, 10, -4 }, { 27568, 10, -4 }, { -12746, 10, -4 }, { 27536, 10, -4 }, { -25085, 10, -4 }, { 2149, 10, -4 }, { -9731, 10, -4 } }, z { { 905, 10, -4 }, { -811, 10, -4 }, { -997, 10, -4 }, { -2017, 10, -4 }, { -4703, 10, -4 }, { 10462, 10, -4 }, { 11997, 10, -4 }, { -11119, 10, -4 }, { 944, 10, -4 }, { -2474, 10, -4 }, { -4569, 10, -4 }, { -1363, 10, -4 }, { 9816, 10, -4 }, { -3542, 10, -4 }, { 1552, 10, -4 }, { 16293, 10, -4 }, { -9677, 10, -4 }, { -4907, 10, -4 }, { -1101, 10, -4 }, { -6493, 10, -4 }, { -3059, 10, -4 }, { 2464, 10, -4 }, { 2399, 10, -4 }, { -15631, 10, -4 }, { 19072, 10, -4 }, { 20159, 10, -4 }, { 14322, 10, -4 }, { -20216, 10, -4 }, { -14328, 10, -4 }, { -15413, 10, -4 }, { -89, 10, -3 }, { -10514, 10, -4 }, { 921, 10, -4 }, { 19434, 10, -4 }, { 8849, 10, -4 }, { -14553, 10, -4 }, { 12481, 10, -4 }, { -149, 10, -3 }, { 19842, 10, -4 }, { 19486, 10, -4 }, { 21864, 10, -4 }, { -18415, 10, -4 }, { -13088, 10, -4 }, { -7218, 10, -4 }, { 7905, 10, -4 }, { -9997, 10, -4 }, { 465, 10, -3 }, { 339, 10, -4 }, { 4374, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001C05A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91991, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45809, 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 { "10062212 137 18272647952397465591", "10863032 1 18190185765661701907", "10906281 52 18265071187716129213", "11315181 36 18342178869268593888", "11471102 20 18408322190149730478", "11578080 2 17986648472601959264", "12011746 2 18409448055201040638", "12107183 9 17691972557487272698", "12236239 1 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} }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1011131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "14 0.18", "17 0.28", "18 -0.29", "19 -0.18", "2 -0.68", "20 -0.11", "21 0.09", "22 -0.15", "23 -0.01", "3 -0.28", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "5 3 19 21 22 23 rings", "6 4 5 9 11 14 15 rings", "6 9 14 18 19 20 21 rings", "8 4 5 6 7 8 10 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }