PC-Compounds ::= { { id { id cid 70563007 }, 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, 54, 55, 56, 57 }, element { f, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 25, 11, 51, 15, 53, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 31, 14, 21, 14, 32, 33, 15, 34, 35, 22, 36, 37, 20, 23, 24, 19, 38, 39, 40, 41, 42, 20, 43, 44, 25, 26, 45, 46, 47, 48, 49, 50, 27, 52, 28, 54, 55, 28, 56 }, order { single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 22, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, 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, 54, 55, 56, 57 }, conformers { { x { { -51174, 10, -4 }, { 30996, 10, -4 }, { -75, 10, -4 }, { 51919, 10, -4 }, { 59785, 10, -4 }, { -61181, 10, -4 }, { 19332, 10, -4 }, { 9574, 10, -4 }, { -4031, 10, -4 }, { -10877, 10, -4 }, { 31907, 10, -4 }, { 17993, 10, -4 }, { 1268, 10, -3 }, { 31828, 10, -4 }, { -1402, 10, -4 }, { -2544, 10, -3 }, { -12908, 10, -4 }, { 22791, 10, -4 }, { -26962, 10, -4 }, { -33175, 10, -4 }, { 44549, 10, -4 }, { 43104, 10, -4 }, { -25874, 10, -4 }, { -32193, 10, -4 }, { -44562, 10, -4 }, { 47626, 10, -4 }, { -43554, 10, -4 }, { -50677, 10, -4 }, { 7492, 10, -4 }, { -2548, 10, -4 }, { -12159, 10, -4 }, { 18611, 10, -4 }, { 13837, 10, -4 }, { 11684, 10, -4 }, { 19044, 10, -4 }, { 32189, 10, -4 }, { -5717, 10, -4 }, { -8378, 10, -4 }, { -1354, 10, -3 }, { 28733, 10, -4 }, { 13987, 10, -4 }, { 28589, 10, -4 }, { -26642, 10, -4 }, { -3292, 10, -3 }, { 43304, 10, -4 }, { 52853, 10, -4 }, { 41702, 10, -4 }, { -19574, 10, -4 }, { -36087, 10, -4 }, { -22631, 10, -4 }, { 37808, 10, -4 }, { -27551, 10, -4 }, { 5394, 10, -4 }, { 39711, 10, -4 }, { 48864, 10, -4 }, { -4785, 10, -3 }, { 61142, 10, -4 } }, y { { 18024, 10, -4 }, { -121, 10, -4 }, { -20527, 10, -4 }, { 1093, 10, -4 }, { -2201, 10, -3 }, { -5515, 10, -4 }, { -132, 10, -3 }, { 10211, 10, -4 }, { 8968, 10, -4 }, { -4414, 10, -4 }, { 3456, 10, -4 }, { 22671, 10, -4 }, { -14395, 10, -4 }, { 19036, 10, -4 }, { -16686, 10, -4 }, { -5972, 10, -4 }, { 21124, 10, -4 }, { -2321, 10, -4 }, { 19748, 10, -4 }, { 6802, 10, -4 }, { -3548, 10, -4 }, { 255, 10, -2 }, { -7711, 10, -4 }, { -18296, 10, -4 }, { 6694, 10, -4 }, { -16521, 10, -4 }, { -183, 10, -2 }, { -5673, 10, -4 }, { 10052, 10, -4 }, { 8845, 10, -4 }, { -3522, 10, -4 }, { 24942, 10, -4 }, { 31494, 10, -4 }, { -14282, 10, -4 }, { -22937, 10, -4 }, { 23361, 10, -4 }, { -25286, 10, -4 }, { 30258, 10, -4 }, { 22452, 10, -4 }, { 6138, 10, -4 }, { -2643, 10, -4 }, { -11398, 10, -4 }, { 2011, 10, -3 }, { 28397, 10, -4 }, { 22332, 10, -4 }, { 23726, 10, -4 }, { 36379, 10, -4 }, { -463, 10, -4 }, { -6476, 10, -4 }, { -17695, 10, -4 }, { 4815, 10, -4 }, { -27948, 10, -4 }, { -28559, 10, -4 }, { -23794, 10, -4 }, { -14824, 10, -4 }, { -27506, 10, -4 }, { -30409, 10, -4 } }, z { { 6955, 10, -4 }, { 2028, 10, -3 }, { -16187, 10, -4 }, { -6303, 10, -4 }, { 4932, 10, -4 }, { 15298, 10, -4 }, { -1489, 10, -4 }, { 1773, 10, -4 }, { -5276, 10, -4 }, { -773, 10, -4 }, { 6444, 10, -4 }, { -758, 10, -4 }, { 3345, 10, -4 }, { 5214, 10, -4 }, { -259, 10, -3 }, { -6702, 10, -4 }, { -2023, 10, -4 }, { -16608, 10, -4 }, { -7746, 10, -4 }, { -3213, 10, -4 }, { 2385, 10, -4 }, { -2759, 10, -4 }, { -22055, 10, -4 }, { -794, 10, -4 }, { 3847, 10, -4 }, { 9555, 10, -4 }, { 6263, 10, -4 }, { 8985, 10, -4 }, { 12601, 10, -4 }, { -16121, 10, -4 }, { 10154, 10, -4 }, { -11461, 10, -4 }, { 4229, 10, -4 }, { 14268, 10, -4 }, { 805, 10, -4 }, { 1531, 10, -3 }, { 2652, 10, -4 }, { -6052, 10, -4 }, { 886, 10, -3 }, { -20159, 10, -4 }, { -23047, 10, -4 }, { -18648, 10, -4 }, { -18694, 10, -4 }, { -4595, 10, -4 }, { -13223, 10, -4 }, { 1889, 10, -4 }, { -2872, 10, -4 }, { -27297, 10, -4 }, { -25894, 10, -4 }, { -25183, 10, -4 }, { 25169, 10, -4 }, { -2699, 10, -4 }, { -165, 10, -2 }, { 7735, 10, -4 }, { 20275, 10, -4 }, { 10037, 10, -4 }, { 9641, 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 "0434B4BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99905, 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 { 61003, 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 { "11045977 3 18113618997587821939", "11405975 8 18272365390825391914", "12035758 1 18059563660561590898", "12107183 9 18266462001480336649", "12236239 1 17676211247329065596", "12403259 226 18336538387070806444", "12403259 415 17967243221752107580", "12422481 6 18341896255687537291", "12616971 3 18273208712007015998", "12633257 1 18408605834100821481", "12788726 201 17775300364738010272", "13140716 1 18412823594806576825", "13224815 77 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2961, 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 { 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 { "22", "1 -0.15", "11 0.34", "15 0.28", "16 0.28", "19 0.14", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 0.16", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "51 0.4", "52 0.15", "53 0.4", "56 0.15", "57 0.4", "6 -0.57" } }, { 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 { 34, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }