PC-Compounds ::= { { id { id cid 69182904 }, 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 }, element { f, o, o, o, o, n, n, n, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 26, 26, 29, 29, 29 }, aid2 { 23, 21, 29, 27, 28, 53, 28, 11, 12, 19, 10, 18, 41, 14, 20, 24, 10, 11, 13, 30, 12, 31, 32, 33, 34, 35, 15, 36, 37, 16, 17, 38, 18, 39, 40, 17, 42, 43, 44, 45, 46, 47, 21, 23, 21, 22, 25, 27, 25, 26, 48, 49, 27, 28, 50, 51, 52 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 12, below 31, parity clockwise, 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 }, conformers { { x { { 12191, 10, -4 }, { 525, 10, -3 }, { -37908, 10, -4 }, { -60812, 10, -4 }, { -64771, 10, -4 }, { 22177, 10, -4 }, { 56734, 10, -4 }, { 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9103, 10, -4 }, { -1214, 10, -3 }, { 236, 10, -4 }, { 2913, 10, -4 }, { -3675, 10, -4 }, { 11211, 10, -4 }, { -9854, 10, -4 }, { -26309, 10, -4 }, { -446, 10, -3 }, { -37127, 10, -4 }, { -3326, 10, -3 }, { -65, 10, -4 }, { 7086, 10, -4 }, { -1523, 10, -4 }, { -3595, 10, -4 }, { 11676, 10, -4 }, { 20027, 10, -4 }, { -9389, 10, -4 }, { 22368, 10, -4 }, { 2716, 10, -4 }, { 14353, 10, -4 }, { 3804, 10, -4 }, { -20054, 10, -4 }, { 9586, 10, -4 }, { -6479, 10, -4 }, { -1725, 10, -4 }, { -1426, 10, -3 }, { 21734, 10, -4 }, { 10579, 10, -4 }, { -19534, 10, -4 }, { -11509, 10, -4 }, { -28887, 10, -4 }, { 4121, 10, -4 }, { -12107, 10, -4 }, { 1775, 10, -3 }, { -4665, 10, -3 }, { -34429, 10, -4 }, { -28486, 10, -4 }, { -40627, 10, -4 }, { 4885, 10, -4 }, { -8887, 10, -4 }, { -18176, 10, -4 }, { 3254, 10, -3 }, { -30922, 10, -4 }, { -15604, 10, -4 }, { -17147, 10, -4 }, { 16998, 10, -4 } }, z { { 4191, 10, -4 }, { -2307, 10, -4 }, { 2834, 10, -4 }, { -5248, 10, -4 }, { 3305, 10, -4 }, { 824, 10, -4 }, { -10747, 10, -4 }, { -219, 10, -3 }, { 8132, 10, -4 }, { -6897, 10, -4 }, { 10355, 10, -4 }, { -8761, 10, -4 }, { 11822, 10, -4 }, { -4098, 10, -4 }, { 7013, 10, -4 }, { 4824, 10, -4 }, { 5564, 10, -4 }, { -7725, 10, -4 }, { 933, 10, -4 }, { -585, 10, -4 }, { -672, 10, -4 }, { 1174, 10, -4 }, { 2653, 10, -4 }, { -2001, 10, -4 }, { 2781, 10, -4 }, { -402, 10, -4 }, { 1337, 10, -4 }, { -448, 10, -4 }, { -15663, 10, -4 }, { 13632, 10, -4 }, { -12489, 10, -4 }, { 20682, 10, -4 }, { 8068, 10, -4 }, { -6171, 10, -4 }, { -19052, 10, -4 }, { 7073, 10, -4 }, { 22647, 10, -4 }, { -14614, 10, -4 }, { 1324, 10, -3 }, { 8422, 10, -4 }, { -5494, 10, -4 }, { 284, 10, -4 }, { 13215, 10, -4 }, { 1484, 10, -3 }, { 1874, 10, -4 }, { -10231, 10, -4 }, { -14206, 10, -4 }, { -3461, 10, -4 }, { 4137, 10, -4 }, { -15905, 10, -4 }, { -1898, 10, -3 }, { -22616, 10, -4 }, { -5435, 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 "041FA5B800000002" }, { 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 { 1136483, 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 { 66139, 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 { "10050765 1 18122625217305409881", "10411042 1 17906735057410654967", "10675989 125 17254833071224291765", "10906281 52 18270415931103084357", "1100329 8 18338514243914887505", "11045977 3 18059848498170692400", "11524674 6 17775282768082658807", "11578080 2 13181923341185265041", "11607047 403 15401850843013071203", "11646440 116 17988650709366884481", "11963148 33 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}, value fvec { { 55111, 10, -2 }, { 1458, 10, -2 }, { 316, 10, -2 }, { 97, 10, -2 }, { 986, 10, -2 }, { 181, 10, -2 }, { 1, 10, -1 }, { -182, 10, -2 }, { -8, 10, -2 }, { -333, 10, -2 }, { -3, 10, -1 }, { 108, 10, -2 }, { 24, 10, -2 }, { -38, 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 { 1209262, 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 { 2991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 6, 3, 5, 1, 4 } } } } }, 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 { "35", "1 -0.19", "10 0.27", "11 0.37", "12 0.37", "14 0.07", "16 -0.2", "17 -0.2", "18 0.27", "19 0.1", "2 -0.36", "20 0.1", "21 0.08", "22 0.09", "23 0.19", "24 -0.05", "25 -0.15", "26 0.03", "27 0.47", "28 0.71", "29 0.28", "3 -0.57", "38 0.1", "4 -0.65", "41 0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "48 0.15", "49 0.15", "5 -0.57", "53 0.5", "6 -0.84", "7 -0.9", "8 -0.37" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 cation", "3 4 5 28 anion", "5 6 9 10 11 12 rings", "6 19 20 21 22 23 25 rings", "6 7 9 10 13 15 18 rings", "6 8 20 22 24 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }