PC-Compounds ::= { { id { id cid 11732783 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 19, 24, 21, 55, 24, 29, 26, 65, 27, 66, 28, 67, 8, 9, 10, 32, 11, 17, 33, 13, 15, 16, 34, 35, 12, 36, 37, 13, 22, 38, 18, 15, 16, 20, 39, 19, 40, 41, 42, 43, 44, 21, 23, 21, 45, 46, 47, 25, 48, 49, 50, 51, 26, 52, 30, 31, 27, 53, 28, 54, 29, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 17, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 20, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 1, top 26, bottom 3, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 27, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 28, bottom 26, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 6, top 27, bottom 29, below 56, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -20185, 10, -4 }, { -7936, 10, -4 }, { -30359, 10, -4 }, { -38581, 10, -4 }, { -63602, 10, -4 }, { -58732, 10, -4 }, { 23147, 10, -4 }, { 3616, 10, -3 }, { 14728, 10, -4 }, { 14739, 10, -4 }, { 436, 10, -2 }, { 3547, 10, -3 }, { 20853, 10, -4 }, { -6539, 10, -4 }, { 821, 10, -4 }, { 2769, 10, -4 }, { 45397, 10, -4 }, { 13134, 10, -4 }, { -6599, 10, -4 }, { -16264, 10, -4 }, { -485, 10, -4 }, { 36981, 10, -4 }, { 19296, 10, -4 }, { -27944, 10, -4 }, { 46607, 10, -4 }, { -41147, 10, -4 }, { -50755, 10, -4 }, { -51819, 10, -4 }, { -3798, 10, -3 }, { 47491, 10, -4 }, { 57736, 10, -4 }, { 26068, 10, -4 }, { 33673, 10, -4 }, { 11401, 10, -4 }, { 20549, 10, -4 }, { 45538, 10, -4 }, { 53461, 10, -4 }, { 39909, 10, -4 }, { -12115, 10, -4 }, { 6381, 10, -4 }, { -2817, 10, -4 }, { 5496, 10, -3 }, { 4102, 10, -3 }, { 47487, 10, -4 }, { -25411, 10, -4 }, { -11475, 10, -4 }, { -1959, 10, -3 }, { 29377, 10, -4 }, { 14664, 10, -4 }, { 1809, 10, -3 }, { 29861, 10, -4 }, { -22502, 10, -4 }, { -45837, 10, -4 }, { -47658, 10, -4 }, { -4058, 10, -4 }, { -5755, 10, -3 }, { -32555, 10, -4 }, { -38877, 10, -4 }, { 39126, 10, -4 }, { 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}, { -22161, 10, -4 }, { -27295, 10, -4 }, { -3848, 10, -3 }, { 11865, 10, -4 }, { 32666, 10, -4 }, { 33495, 10, -4 }, { 27202, 10, -4 }, { 9944, 10, -4 }, { 2552, 10, -4 }, { 19788, 10, -4 }, { 31463, 10, -4 }, { -9095, 10, -4 }, { 263, 10, -4 }, { -16061, 10, -4 }, { 28074, 10, -4 }, { 27969, 10, -4 }, { 41062, 10, -4 }, { 35358, 10, -4 }, { 24659, 10, -4 }, { 18297, 10, -4 }, { 27182, 10, -4 }, { 15401, 10, -4 }, { 8484, 10, -4 } }, z { { -12509, 10, -4 }, { -16804, 10, -4 }, { 6552, 10, -4 }, { -11786, 10, -4 }, { 703, 10, -4 }, { 26836, 10, -4 }, { -1281, 10, -4 }, { 621, 10, -3 }, { -4913, 10, -4 }, { 6345, 10, -4 }, { -2016, 10, -4 }, { -3234, 10, -4 }, { -6511, 10, -4 }, { -4777, 10, -4 }, { -7304, 10, -4 }, { -2183, 10, -4 }, { 8387, 10, -4 }, { -10699, 10, -4 }, { -11139, 10, -4 }, { -16027, 10, -4 }, { -12999, 10, -4 }, { 9289, 10, -4 }, { -1274, 10, -3 }, { -927, 10, -4 }, { 12331, 10, -4 }, { -5609, 10, -4 }, { 6069, 10, -4 }, { 14753, 10, -4 }, { 18311, 10, -4 }, { 25099, 10, -4 }, { 2572, 10, -4 }, { -10881, 10, -4 }, { 16076, 10, -4 }, { 15996, 10, -4 }, { 8399, 10, -4 }, { -12077, 10, -4 }, { 2365, 10, -4 }, { -11822, 10, -4 }, { 4557, 10, -4 }, { -11694, 10, -4 }, { 2774, 10, -4 }, { 12685, 10, -4 }, { 15367, 10, -4 }, { -1034, 10, -4 }, { -16223, 10, -4 }, { -25853, 10, -4 }, { -14824, 10, -4 }, { 16928, 10, -4 }, { -21166, 10, -4 }, { -3727, 10, -4 }, { -15449, 10, -4 }, { 5371, 10, -4 }, { -13224, 10, -4 }, { 12046, 10, -4 }, { -1327, 10, -3 }, { 9445, 10, -4 }, { 24883, 10, -4 }, { 2385, 10, -3 }, { 31797, 10, -4 }, { 30417, 10, -4 }, { 22981, 10, -4 }, { -1492, 10, -4 }, { 7708, 10, -4 }, { -5824, 10, -4 }, { -5296, 10, -4 }, { 8209, 10, -4 }, { 31526, 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 "00B3072F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035094, 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 { 71158, 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 { "10006869 2 18130783413190100440", "10165383 225 18409730686553024156", "10493431 412 18338515352100715908", "10816530 23 17274538862250775574", "11578080 2 18058168508959504162", "11796584 16 15574726793706154003", "12035758 1 18337939114209954410", "12390115 104 18127693940513914036", "12422481 6 18187629324461341896", "12596602 18 17918277575769475899", "12633257 1 18131060507558203190", "13140716 1 18336816538101636574", "13402501 40 17968947366228659403", "13540713 5 18199445805964143014", "14178342 30 18048307032156875766", "14725015 67 17825379687450687730", 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datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60275, 10, -2 }, { 1236, 10, -2 }, { 411, 10, -2 }, { 182, 10, -2 }, { 866, 10, -2 }, { 193, 10, -2 }, { 79, 10, -2 }, { -815, 10, -2 }, { 778, 10, -2 }, { -452, 10, -2 }, { 2, 10, -1 }, { 101, 10, -2 }, { -9, 10, -1 }, { 84, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1284521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3322, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 3, 1, 15, 10, 21, 20, 13, 14, 12, 9, 8, 19, 4, 2, 16, 11, 6, 22, 7, 18, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "12 0.28", "13 -0.14", "14 0.14", "15 -0.14", "18 -0.14", "19 0.08", "2 -0.53", "21 0.08", "22 -0.29", "23 0.14", "24 0.56", "25 -0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.14", "31 0.14", "4 -0.68", "48 0.15", "5 -0.68", "55 0.45", "6 -0.68", "65 0.4", "66 0.4", "67 0.4", "7 0.14", "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 { 54, 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 { "14", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 25 30 31 hydrophobe", "6 3 24 26 27 28 29 rings", "6 7 8 9 11 12 13 rings", "6 7 9 10 14 15 16 rings", "6 9 13 15 18 19 21 rings" } } }, count { heavy-atom 31, 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 17 } } }