PC-Compounds ::= { { id { id cid 68934188 }, 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 }, element { o, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37 }, aid2 { 16, 23, 12, 55, 12, 21, 8, 11, 41, 25, 27, 54, 27, 37, 9, 12, 38, 10, 39, 40, 13, 14, 15, 19, 17, 42, 18, 43, 20, 21, 17, 18, 44, 45, 22, 46, 24, 47, 26, 24, 48, 25, 49, 50, 51, 52, 53, 28, 29, 30, 31, 56, 32, 57, 33, 34, 35, 58, 35, 59, 36, 60, 61, 62, 63, 64, 37, 65, 66 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 38, 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 }, conformers { { x { { 24546, 10, -4 }, { -32693, 10, -4 }, { -21402, 10, -4 }, { -19673, 10, -4 }, { -32129, 10, -4 }, { 43711, 10, -4 }, { 66528, 10, -4 }, { -35855, 10, -4 }, { -31415, 10, -4 }, { -16493, 10, -4 }, { -39606, 10, -4 }, { -29145, 10, -4 }, { -10949, 10, -4 }, { -8246, 10, -4 }, { -35501, 10, -4 }, { 11088, 10, -4 }, { 2842, 10, -4 }, { 5545, 10, -4 }, { -51395, 10, -4 }, { -43185, 10, -4 }, { -2323, 10, -3 }, { -5908, 10, -3 }, { 32824, 10, -4 }, { -54975, 10, -4 }, { 46045, 10, -4 }, { -1454, 10, -3 }, { 53802, 10, -4 }, { -2893, 10, -4 }, { -1806, 10, -3 }, { 5025, 10, -3 }, { 5235, 10, -4 }, { -9935, 10, -4 }, { 60412, 10, -4 }, { 36091, 10, -4 }, { 1713, 10, -4 }, { 7363, 10, -3 }, { 76137, 10, -4 }, { -46598, 10, -4 }, { -3645, 10, -3 }, { -345, 10, -2 }, { -2315, 10, -3 }, { -17241, 10, -4 }, { -12411, 10, -4 }, { 7106, 10, -4 }, { 11568, 10, -4 }, { -55123, 10, -4 }, { -4157, 10, -3 }, { -68308, 10, -4 }, { 28176, 10, -4 }, { 34627, 10, -4 }, { -61176, 10, -4 }, { 52434, 10, -4 }, { 51116, 10, -4 }, { 34319, 10, -4 }, { -28306, 10, -4 }, { 93, 10, -4 }, { -25735, 10, -4 }, { 14322, 10, -4 }, { -12447, 10, -4 }, { 58205, 10, -4 }, { 354, 10, -2 }, { 31364, 10, -4 }, { 30375, 10, -4 }, { 8092, 10, -4 }, { 81716, 10, -4 }, { 86274, 10, -4 } }, y { { -25594, 10, -4 }, { -42139, 10, -4 }, { -23731, 10, -4 }, { 13049, 10, -4 }, { -8136, 10, -4 }, { -10736, 10, -4 }, { -5395, 10, -4 }, { -2214, 10, -3 }, { -28521, 10, -4 }, { -2775, 10, -3 }, { 1857, 10, -4 }, { -29049, 10, -4 }, { -16757, 10, -4 }, { -38018, 10, -4 }, { 15176, 10, -4 }, { -26306, 10, -4 }, { -16036, 10, -4 }, { -37297, 10, -4 }, { -1531, 10, -4 }, { 25106, 10, -4 }, { 19041, 10, -4 }, { 8399, 10, -4 }, { -31946, 10, -4 }, { 21717, 10, -4 }, { -24531, 10, -4 }, { 30156, 10, -4 }, { -1349, 10, -4 }, { 33454, 10, -4 }, { 37236, 10, -4 }, { 11583, 10, -4 }, { 43834, 10, -4 }, { 47614, 10, -4 }, { 20966, 10, -4 }, { 15675, 10, -4 }, { 50914, 10, -4 }, { 17184, 10, -4 }, { 4001, 10, -4 }, { -23466, 10, -4 }, { -23846, 10, -4 }, { -39056, 10, -4 }, { -5699, 10, -4 }, { -8707, 10, -4 }, { -4673, 10, -3 }, { -7449, 10, -4 }, { -45646, 10, -4 }, { -11682, 10, -4 }, { 35726, 10, -4 }, { 5781, 10, -4 }, { -3183, 10, -3 }, { -42319, 10, -4 }, { 29485, 10, -4 }, { -29409, 10, -4 }, { -24915, 10, -4 }, { -7245, 10, -4 }, { -46603, 10, -4 }, { 28087, 10, -4 }, { 34479, 10, -4 }, { 46381, 10, -4 }, { 52884, 10, -4 }, { 31254, 10, -4 }, { 26008, 10, -4 }, { 9365, 10, -4 }, { 15077, 10, -4 }, { 5893, 10, -3 }, { 24327, 10, -4 }, { 545, 10, -4 } }, z { { -14431, 10, -4 }, { 19373, 10, -4 }, { 26327, 10, -4 }, { 1871, 10, -3 }, { 7008, 10, -4 }, { -97, 10, -4 }, { -79, 10, -3 }, { 6769, 10, -4 }, { -6441, 10, -4 }, { -8594, 10, -4 }, { 1057, 10, -4 }, { 18479, 10, -4 }, { -15154, 10, -4 }, { -4, 10, -1 }, { 1623, 10, -4 }, { -12527, 10, -4 }, { -1712, 10, -3 }, { -5966, 10, -4 }, { -5582, 10, -4 }, { -4451, 10, -4 }, { 8474, 10, -4 }, { -11658, 10, -4 }, { -4699, 10, -4 }, { -11093, 10, -4 }, { -3686, 10, -4 }, { 3607, 10, -4 }, { 1314, 10, -4 }, { 10537, 10, -4 }, { -7883, 10, -4 }, { 4798, 10, -4 }, { 5976, 10, -4 }, { -12445, 10, -4 }, { 6215, 10, -4 }, { 7051, 10, -4 }, { -5514, 10, -4 }, { 4133, 10, -4 }, { 678, 10, -4 }, { 8509, 10, -4 }, { -14991, 10, -4 }, { -6754, 10, -4 }, { 11031, 10, -4 }, { -1885, 10, -3 }, { 976, 10, -4 }, { -22233, 10, -4 }, { -2512, 10, -4 }, { -6392, 10, -4 }, { -284, 10, -3 }, { -16755, 10, -4 }, { 5252, 10, -4 }, { -7738, 10, -4 }, { -15474, 10, -4 }, { 376, 10, -3 }, { -13401, 10, -4 }, { -1667, 10, -4 }, { 26927, 10, -4 }, { 19502, 10, -4 }, { -14957, 10, -4 }, { 11351, 10, -4 }, { -21607, 10, -4 }, { 8927, 10, -4 }, { 1063, 10, -3 }, { 14652, 10, -4 }, { -2269, 10, -4 }, { -912, 10, -3 }, { 518, 10, -3 }, { -1056, 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 "041BDA2C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1450039, 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 { 71106, 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 { "10256941 240 17536310336830328668", "11204353 107 18196367246763770408", "13561361 72 18341602729665960880", "14394314 77 18342459197331456389", "15001296 14 18410004464790058864", "15274700 208 16700874173129691792", "15274700 232 17334791782428479654", "15320467 1 18413105052914680660", "15419008 145 18337941317733814538", "16067690 210 18260823778909665522", "16992787 43 18268990887563521133", "19301676 85 18408879625117347235", "19611394 137 18190186869743357699", "21792965 270 18336562598170362161", "23516275 100 18413101745895923372", "354706 109 18121195624931009728", "373842 8 18410858771954343644", "437795 96 18410852191858710992", "50150288 127 16054925169421611392", "6036956 94 18411706456396102548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72302, 10, -2 }, { 1511, 10, -2 }, { 746, 10, -2 }, { 156, 10, -2 }, { 2713, 10, -2 }, { 295, 10, -2 }, { 54, 10, -2 }, { 372, 10, -2 }, { 36, 10, -2 }, { -306, 10, -2 }, { -46, 10, -2 }, { -147, 10, -2 }, { -93, 10, -2 }, { 29, 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 { 1566969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3915, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 91, 49, 104, 80, 76, 69, 103, 33, 83, 120, 40, 47, 95, 64, 99, 30, 63, 110, 79, 78, 88, 124, 14, 77, 6, 35, 85, 66, 38, 11, 39, 115, 122, 114, 17, 26, 123, 21, 36, 68, 126, 86, 3, 118, 109, 24, 45, 48, 10, 92, 100, 111, 8, 1, 67, 90, 44, 4, 58, 55, 125, 93, 54, 52, 9, 60, 101, 116, 87, 108, 89, 37, 56, 97, 71, 113, 12, 62, 98, 102, 22, 119, 70, 57, 29, 42, 7, 59, 73, 32, 94, 81, 23, 19, 117, 28, 121, 13, 96, 112, 25, 105, 53, 46, 43, 41, 82, 27, 107, 34, 51, 20, 65, 50, 84, 61, 16, 18, 72, 31, 106, 74, 15, 5, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.4", "22 -0.15", "23 0.28", "24 -0.15", "25 0.37", "26 0.09", "27 0.41", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.16", "4 -0.57", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.87", "51 0.15", "54 0.4", "55 0.5", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.43", "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 { 12, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 2 3 12 anion", "6 10 13 14 16 17 18 rings", "6 11 15 19 20 22 24 rings", "6 26 28 29 31 32 35 rings", "6 7 27 30 33 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }