PC-Compounds ::= { { id { id cid 28417 }, 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 { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 25 }, aid2 { 10, 50, 3, 23, 24, 5, 6, 12, 26, 9, 10, 16, 7, 13, 27, 8, 11, 28, 15, 18, 19, 11, 29, 30, 14, 20, 31, 32, 14, 33, 34, 17, 35, 36, 37, 38, 17, 21, 39, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 25, 23, 49, 23, 24, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 14, bottom 5, below 20, 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, 50, 51, 52 }, conformers { { x { { 52669, 10, -4 }, { -55816, 10, -4 }, { -6052, 10, -3 }, { 21717, 10, -4 }, { 28681, 10, -4 }, { 7606, 10, -4 }, { -1147, 10, -4 }, { -16065, 10, -4 }, { 20245, 10, -4 }, { 42741, 10, -4 }, { 5693, 10, -4 }, { 32121, 10, -4 }, { 12, 10, -2 }, { 45725, 10, -4 }, { -21711, 10, -4 }, { 30154, 10, -4 }, { -12856, 10, -4 }, { -24308, 10, -4 }, { -17143, 10, -4 }, { 4289, 10, -3 }, { -34102, 10, -4 }, { -38396, 10, -4 }, { -4248, 10, -3 }, { -4991, 10, -3 }, { 43011, 10, -4 }, { 20512, 10, -4 }, { 8205, 10, -4 }, { -1589, 10, -4 }, { 19929, 10, -4 }, { 24696, 10, -4 }, { 5474, 10, -4 }, { 113, 10, -4 }, { 30893, 10, -4 }, { 31439, 10, -4 }, { 7261, 10, -4 }, { 862, 10, -4 }, { 52149, 10, -4 }, { 50953, 10, -4 }, { 36399, 10, -4 }, { 34858, 10, -4 }, { 20596, 10, -4 }, { -12348, 10, -4 }, { -17087, 10, -4 }, { -19873, 10, -4 }, { -2391, 10, -3 }, { -10875, 10, -4 }, { -1418, 10, -3 }, { -27457, 10, -4 }, { -37926, 10, -4 }, { 61376, 10, -4 }, { -51075, 10, -4 }, { 43108, 10, -4 } }, y { { -9766, 10, -4 }, { 156, 10, -3 }, { -1122, 10, -3 }, { 7469, 10, -4 }, { -3556, 10, -4 }, { 1079, 10, -3 }, { -2115, 10, -4 }, { 283, 10, -4 }, { -16391, 10, -4 }, { -3721, 10, -4 }, { -14075, 10, -4 }, { 1864, 10, -3 }, { 21918, 10, -4 }, { 11355, 10, -4 }, { 12908, 10, -4 }, { 45, 10, -4 }, { 2513, 10, -3 }, { -12852, 10, -4 }, { 2953, 10, -4 }, { -10766, 10, -4 }, { 13608, 10, -4 }, { -10017, 10, -4 }, { 2319, 10, -4 }, { -18002, 10, -4 }, { -16498, 10, -4 }, { 39, 10, -2 }, { 14376, 10, -4 }, { -4932, 10, -4 }, { -20005, 10, -4 }, { -24447, 10, -4 }, { -12644, 10, -4 }, { -23305, 10, -4 }, { 24897, 10, -4 }, { 25192, 10, -4 }, { 31036, 10, -4 }, { 18967, 10, -4 }, { 15354, 10, -4 }, { 13219, 10, -4 }, { 8893, 10, -4 }, { -8217, 10, -4 }, { 2041, 10, -4 }, { 29374, 10, -4 }, { 3296, 10, -3 }, { -18065, 10, -4 }, { -19841, 10, -4 }, { 11329, 10, -4 }, { -5784, 10, -4 }, { 5339, 10, -4 }, { 22635, 10, -4 }, { -7785, 10, -4 }, { -2839, 10, -3 }, { -21582, 10, -4 } }, z { { -7049, 10, -4 }, { 7908, 10, -4 }, { 5146, 10, -4 }, { 2625, 10, -4 }, { -5661, 10, -4 }, { -2411, 10, -4 }, { -1815, 10, -4 }, { -6329, 10, -4 }, { -4537, 10, -4 }, { 1111, 10, -4 }, { -9007, 10, -4 }, { 3166, 10, -4 }, { 599, 10, -3 }, { 3339, 10, -4 }, { 859, 10, -4 }, { -20736, 10, -4 }, { 1103, 10, -4 }, { -3176, 10, -4 }, { -21547, 10, -4 }, { 14087, 10, -4 }, { 6173, 10, -4 }, { 427, 10, -4 }, { 4994, 10, -4 }, { 704, 10, -4 }, { 24635, 10, -4 }, { 12979, 10, -4 }, { -12745, 10, -4 }, { 8834, 10, -4 }, { 5806, 10, -4 }, { -10499, 10, -4 }, { -19851, 10, -4 }, { -7067, 10, -4 }, { 12067, 10, -4 }, { -5591, 10, -4 }, { 5436, 10, -4 }, { 16558, 10, -4 }, { -4601, 10, -4 }, { 12798, 10, -4 }, { -22323, 10, -4 }, { -26195, 10, -4 }, { -25641, 10, -4 }, { -8998, 10, -4 }, { 7516, 10, -4 }, { 5415, 10, -4 }, { -11618, 10, -4 }, { -24764, 10, -4 }, { -2744, 10, -3 }, { -24416, 10, -4 }, { 10798, 10, -4 }, { -3191, 10, -4 }, { -2016, 10, -4 }, { 33991, 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 "00006F0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805116, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45855, 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 { "10319926 262 18057034710581846010", "10366900 7 17894921719528217018", 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{ 2674, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.68", "10 0.48", "15 -0.28", "17 0.14", "18 0.18", "2 -0.02", "20 -0.2", "21 -0.11", "22 -0.18", "23 0.09", "24 0.14", "25 -0.18", "3 -0.41", "49 0.15", "50 0.4", "51 0.15", "52 0.18", "8 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 { 16, 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 25 hydrophobe", "1 3 acceptor", "5 2 3 22 23 24 rings", "5 4 5 10 12 14 rings", "6 4 5 6 7 9 11 rings", "6 6 7 8 13 15 17 rings", "6 8 15 18 21 22 23 rings" } } }, count { heavy-atom 25, 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 } } }