PC-Compounds ::= { { id { id cid 119590 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 6, 14, 17, 21, 22, 4, 6, 8, 10, 5, 11, 12, 7, 9, 23, 7, 13, 24, 25, 9, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 17, 39, 40, 18, 41, 19, 42, 43, 44, 20, 45, 20, 46, 47, 48, 49, 50, 51, 52, 53 }, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 6, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 3, bottom 7, below 13, 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 { { -4789, 10, -4 }, { -39731, 10, -4 }, { 18992, 10, -4 }, { 24635, 10, -4 }, { 2373, 10, -3 }, { 528, 10, -3 }, { 8855, 10, -4 }, { 29246, 10, -4 }, { 32037, 10, -4 }, { 18077, 10, -4 }, { 39015, 10, -4 }, { 16348, 10, -4 }, { -382, 10, -4 }, { -16938, 10, -4 }, { -2187, 10, -4 }, { -3726, 10, -4 }, { -27039, 10, -4 }, { -7339, 10, -4 }, { -8891, 10, -4 }, { -10696, 10, -4 }, { -45076, 10, -4 }, { -4942, 10, -3 }, { 27032, 10, -4 }, { 7973, 10, -4 }, { 3269, 10, -4 }, { 38441, 10, -4 }, { 25477, 10, -4 }, { 29047, 10, -4 }, { 42719, 10, -4 }, { 17042, 10, -4 }, { 9766, 10, -4 }, { 27224, 10, -4 }, { 42924, 10, -4 }, { 46264, 10, -4 }, { 39139, 10, -4 }, { 6344, 10, -4 }, { 2136, 10, -3 }, { 15292, 10, -4 }, { -20857, 10, -4 }, { -1574, 10, -3 }, { 84, 10, -4 }, { -2976, 10, -4 }, { -22937, 10, -4 }, { -28195, 10, -4 }, { -8774, 10, -4 }, { -11628, 10, -4 }, { -14748, 10, -4 }, { -39647, 10, -4 }, { -4515, 10, -3 }, { -55405, 10, -4 }, { -51752, 10, -4 }, { -45583, 10, -4 }, { -58752, 10, -4 } }, y { { -9192, 10, -4 }, { -1717, 10, -3 }, { -2825, 10, -4 }, { -16116, 10, -4 }, { -10215, 10, -4 }, { -509, 10, -4 }, { -6022, 10, -4 }, { 7645, 10, -4 }, { 2776, 10, -4 }, { -2885, 10, -4 }, { -19917, 10, -4 }, { -28956, 10, -4 }, { 13672, 10, -4 }, { -8302, 10, -4 }, { 21198, 10, -4 }, { 19068, 10, -4 }, { -17873, 10, -4 }, { 34137, 10, -4 }, { 32, 10, -1 }, { 39536, 10, -4 }, { -3534, 10, -4 }, { -26515, 10, -4 }, { -16844, 10, -4 }, { 755, 10, -4 }, { -15012, 10, -4 }, { 7775, 10, -4 }, { 17913, 10, -4 }, { 10198, 10, -4 }, { 819, 10, -4 }, { 7206, 10, -4 }, { -9017, 10, -4 }, { -6927, 10, -4 }, { -2784, 10, -3 }, { -11769, 10, -4 }, { -23735, 10, -4 }, { -28802, 10, -4 }, { -37518, 10, -4 }, { -31195, 10, -4 }, { 1833, 10, -4 }, { -10715, 10, -4 }, { 17698, 10, -4 }, { 13296, 10, -4 }, { -28041, 10, -4 }, { -1566, 10, -3 }, { 40004, 10, -4 }, { 36159, 10, -4 }, { 49592, 10, -4 }, { 3127, 10, -4 }, { 752, 10, -4 }, { -3415, 10, -4 }, { -24114, 10, -4 }, { -3677, 10, -3 }, { -26442, 10, -4 } }, z { { 4517, 10, -4 }, { -3762, 10, -4 }, { 6783, 10, -4 }, { 498, 10, -4 }, { -13765, 10, -4 }, { -921, 10, -4 }, { -15099, 10, -4 }, { 1489, 10, -4 }, { -12826, 10, -4 }, { 21976, 10, -4 }, { 4767, 10, -4 }, { 2554, 10, -4 }, { -29, 10, -4 }, { -2797, 10, -4 }, { -11628, 10, -4 }, { 12387, 10, -4 }, { 3324, 10, -4 }, { -10812, 10, -4 }, { 13202, 10, -4 }, { 1603, 10, -4 }, { -348, 10, -3 }, { 2019, 10, -4 }, { -21803, 10, -4 }, { -23558, 10, -4 }, { -17873, 10, -4 }, { 7444, 10, -4 }, { 157, 10, -3 }, { -20302, 10, -4 }, { -14241, 10, -4 }, { 26044, 10, -4 }, { 25584, 10, -4 }, { 26442, 10, -4 }, { -1731, 10, -4 }, { 4358, 10, -4 }, { 15039, 10, -4 }, { -1759, 10, -4 }, { -2125, 10, -4 }, { 13227, 10, -4 }, { -1974, 10, -4 }, { -13397, 10, -4 }, { -21591, 10, -4 }, { 21528, 10, -4 }, { 2769, 10, -4 }, { 14023, 10, -4 }, { -19839, 10, -4 }, { 22855, 10, -4 }, { 2237, 10, -4 }, { -10259, 10, -4 }, { 6608, 10, -4 }, { -7183, 10, -4 }, { 12457, 10, -4 }, { 1608, 10, -4 }, { -3722, 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 "0001D32600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1101456, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10064457 181 17477207128634622528", "10165383 225 16533174666099968681", "104564 63 18269563745225096863", "10863032 1 17980474569315169666", "11578080 2 17845358986427432520", "116883 192 18267586814617846319", "12035759 4 18117587126162214828", "12553582 1 18337968847603821539", "12788726 201 18337119955527549067", "13004483 165 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double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.56", "13 -0.14", "14 0.28", "15 -0.15", "16 -0.15", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.27", "22 0.27", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "6 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 2 cation", "3 4 11 12 hydrophobe", "6 13 15 16 18 19 20 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }