PC-Compounds ::= { { id { id cid 16063731 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, f, f, f, f, o, o, n, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 15, 17, 18, 20, 22, 22, 26, 25, 29, 31, 16, 18, 47, 20, 21, 48, 19, 49, 50, 19, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 33, 29, 32, 34, 35, 36, 39, 64, 65, 66, 37, 38, 40, 67, 68, 69, 70, 71, 72, 73, 41, 76, 42, 74, 43, 75, 77, 78, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 18, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 21, below 48, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 24817, 10, -4 }, { 61401, 10, -4 }, { 60844, 10, -4 }, { 7589, 10, -3 }, { 36647, 10, -4 }, { 57663, 10, -4 }, { 42503, 10, -4 }, { -62716, 10, -4 }, { 4937, 10, -4 }, { -75914, 10, -4 }, { -4797, 10, -3 }, { -30806, 10, -4 }, { 5657, 10, -4 }, { -70466, 10, -4 }, { -67008, 10, -4 }, { -82108, 10, -4 }, { -89246, 10, -4 }, { -58207, 10, -4 }, { -94376, 10, -4 }, { -52446, 10, -4 }, { -71262, 10, -4 }, { -34434, 10, -4 }, { -25476, 10, -4 }, { -11923, 10, -4 }, { -7801, 10, -4 }, { -17549, 10, -4 }, { -2354, 10, -4 }, { 26636, 10, -4 }, { 11666, 10, -4 }, { 3107, 10, -4 }, { 1391, 10, -3 }, { 36284, 10, -4 }, { 1363, 10, -4 }, { 30108, 10, -4 }, { 28175, 10, -4 }, { 12287, 10, -4 }, { 3651, 10, -3 }, { 44824, 10, -4 }, { -645, 10, -4 }, { 10542, 10, -4 }, { 16003, 10, -4 }, { 45279, 10, -4 }, { 53593, 10, -4 }, { 5382, 10, -3 }, { 62715, 10, -4 }, { 45523, 10, -4 }, { -67536, 10, -4 }, { -67265, 10, -4 }, { -82569, 10, -4 }, { -81407, 10, -4 }, { -95766, 10, -4 }, { -88757, 10, -4 }, { -54329, 10, -4 }, { -60898, 10, -4 }, { -102768, 10, -4 }, { -97577, 10, -4 }, { -4599, 10, -3 }, { -51601, 10, -4 }, { -70525, 10, -4 }, { -81519, 10, -4 }, { -28694, 10, -4 }, { -65532, 10, -4 }, { -15029, 10, -4 }, { 19378, 10, -4 }, { 7263, 10, -4 }, { 2062, 10, -3 }, { -2907, 10, -4 }, { 40734, 10, -4 }, { 2435, 10, -3 }, { 27848, 10, -4 }, { 37609, 10, -4 }, { 28269, 10, -4 }, { 20109, 10, -4 }, { 29733, 10, -4 }, { 44934, 10, -4 }, { 1663, 10, -3 }, { 4541, 10, -4 }, { 209, 10, -3 }, { -1138, 10, -3 }, { 13413, 10, -4 }, { 60649, 10, -4 } }, y { { -3778, 10, -3 }, { 21243, 10, -4 }, { 101, 10, -4 }, { 7707, 10, -4 }, { -21966, 10, -4 }, { -24205, 10, -4 }, { -31658, 10, -4 }, { -28952, 10, -4 }, { 21024, 10, -4 }, { -3852, 10, -4 }, { 409, 10, -3 }, { 19679, 10, -4 }, { 16958, 10, -4 }, { 7992, 10, -4 }, { -9659, 10, -4 }, { 17836, 10, -4 }, { -457, 10, -4 }, { 14283, 10, -4 }, { 9384, 10, -4 }, { -9599, 10, -4 }, { -23989, 10, -4 }, { 7338, 10, -4 }, { -2428, 10, -4 }, { 672, 10, -4 }, { 13265, 10, -4 }, { 22328, 10, -4 }, { -9384, 10, -4 }, { 25238, 10, -4 }, { 20891, 10, -4 }, { -18382, 10, -4 }, { 1685, 10, -3 }, { 14213, 10, -4 }, { -9977, 10, -4 }, { 27867, 10, -4 }, { 38915, 10, -4 }, { -27974, 10, -4 }, { 1952, 10, -4 }, { 16454, 10, -4 }, { -18058, 10, -4 }, { -1957, 10, -3 }, { -28568, 10, -4 }, { -807, 10, -3 }, { 6433, 10, -4 }, { -5829, 10, -4 }, { 8823, 10, -4 }, { -21182, 10, -4 }, { 4699, 10, -4 }, { -3686, 10, -4 }, { 22431, 10, -4 }, { 25858, 10, -4 }, { -9212, 10, -4 }, { 4412, 10, -4 }, { 22215, 10, -4 }, { 18919, 10, -4 }, { 15354, 10, -4 }, { 4146, 10, -4 }, { -1409, 10, -3 }, { -15673, 10, -4 }, { -30516, 10, -4 }, { -24364, 10, -4 }, { -12202, 10, -4 }, { -38055, 10, -4 }, { 32365, 10, -4 }, { 26032, 10, -4 }, { 16247, 10, -4 }, { 8261, 10, -4 }, { -3178, 10, -4 }, { 3028, 10, -3 }, { 36346, 10, -4 }, { 19352, 10, -4 }, { 43688, 10, -4 }, { 39011, 10, -4 }, { 45698, 10, -4 }, { 59, 10, -4 }, { 25907, 10, -4 }, { -35074, 10, -4 }, { -25854, 10, -4 }, { -8479, 10, -4 }, { -19782, 10, -4 }, { -20058, 10, -4 }, { -13646, 10, -4 } }, z { { 21676, 10, -4 }, { 23489, 10, -4 }, { 28294, 10, -4 }, { 1456, 10, -3 }, { -28499, 10, -4 }, { -23627, 10, -4 }, { -9934, 10, -4 }, { -19979, 10, -4 }, { -22733, 10, -4 }, { 3528, 10, -4 }, { 1286, 10, -4 }, { -3155, 10, -4 }, { 144, 10, -4 }, { 10372, 10, -4 }, { -6559, 10, -4 }, { 11679, 10, -4 }, { -1491, 10, -4 }, { 3648, 10, -4 }, { 8841, 10, -4 }, { -1492, 10, -4 }, { -9864, 10, -4 }, { 1004, 10, -4 }, { 5052, 10, -4 }, { 4817, 10, -4 }, { 6, 10, -2 }, { -3248, 10, -4 }, { 9009, 10, -4 }, { -13117, 10, -4 }, { -12327, 10, -4 }, { -144, 10, -4 }, { 12609, 10, -4 }, { -8552, 10, -4 }, { 2244, 10, -3 }, { -28052, 10, -4 }, { -6043, 10, -4 }, { 4135, 10, -4 }, { -15197, 10, -4 }, { 2246, 10, -4 }, { -14613, 10, -4 }, { 26718, 10, -4 }, { 17565, 10, -4 }, { -11043, 10, -4 }, { 6399, 10, -4 }, { -245, 10, -4 }, { 1795, 10, -3 }, { -18145, 10, -4 }, { 20433, 10, -4 }, { -15792, 10, -4 }, { 21601, 10, -4 }, { 4233, 10, -4 }, { -2195, 10, -4 }, { -11312, 10, -4 }, { 10166, 10, -4 }, { -5927, 10, -4 }, { 5157, 10, -4 }, { 17931, 10, -4 }, { -9144, 10, -4 }, { 7615, 10, -4 }, { -1094, 10, -4 }, { -13663, 10, -4 }, { 8515, 10, -4 }, { -21914, 10, -4 }, { -6545, 10, -4 }, { 14018, 10, -4 }, { 21279, 10, -4 }, { 12498, 10, -4 }, { 29774, 10, -4 }, { -29336, 10, -4 }, { -31977, 10, -4 }, { -3457, 10, -3 }, { -9021, 10, -4 }, { 4814, 10, -4 }, { -9107, 10, -4 }, { -23474, 10, -4 }, { 7546, 10, -4 }, { -285, 10, -3 }, { -20307, 10, -4 }, { -19138, 10, -4 }, { -15889, 10, -4 }, { 3718, 10, -3 }, { 2997, 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 "00F51CF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1664274, 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 { 55913, 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 { "10675989 125 18188216510414606836", "11135926 11 18261945320089262335", "11991303 11 15285931320365280491", "12156800 1 16545727580354642198", "12522641 24 17846778477492679786", "12522641 33 18342740749690613036", "1361 2 18411427189354056302", "13692114 37 18187084000832521587", "13782708 43 16343424020722901151", "13811026 1 18411423924835792235", "14725015 67 18187081733295510336", "15001296 14 18336546118412508871", "15328829 1 18341339903569040745", "15840311 113 18060423482342726501", "21781051 124 16878526599512191737", "21814621 53 17632016321484717841", "24771293 8 18410287051583043936", "3178227 256 17894630365731567360", "335507 130 18341896346625986795", "4093350 32 17989207010315480475", "504579 68 18341321272343490047", "513532 50 18339361864971009778", "57527358 35 17273711853692662040", "57527452 28 17240196609322391768", "99344 41 18272369806241793215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86408, 10, -2 }, { 2228, 10, -2 }, { 389, 10, -2 }, { 242, 10, -2 }, { 4427, 10, -2 }, { 74, 10, -2 }, { -9, 10, -2 }, { -109, 10, -2 }, { 307, 10, -2 }, { -344, 10, -2 }, { -89, 10, -2 }, { -397, 10, -2 }, { 91, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1879661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 17, 21, 25, 24, 11, 4, 6, 20, 10, 23, 3, 22, 19, 13, 14, 15, 16, 5, 9, 18, 2, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.27", "17 0.27", "18 0.37", "2 -0.34", "20 0.37", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.14", "33 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.15", "62 0.4", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "75 0.15", "76 0.15", "8 -0.68", "80 0.15", "81 0.15", "9 -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 { 104, 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 { "11", "1 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 22 cation", "3 28 34 35 hydrophobe", "5 10 14 16 17 19 rings", "6 10 11 14 15 18 20 rings", "6 12 22 23 24 25 26 rings", "6 27 30 33 36 40 41 rings", "6 32 37 38 42 43 44 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }