PC-Compounds ::= { { id { id cid 11081 }, 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 }, element { 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, 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, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 9, 36, 15, 49, 25, 59, 25, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 14, 34, 16, 37, 15, 38, 17, 39, 19, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 14, rtop 15, rbottom 38, parity any, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 19, rbottom 40, parity any, type planar } }, 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 }, conformers { { x { { 17987, 10, -4 }, { -7305, 10, -4 }, { -54923, 10, -4 }, { 48947, 10, -4 }, { 55284, 10, -4 }, { 3761, 10, -4 }, { -8135, 10, -4 }, { 158, 10, -2 }, { -3359, 10, -4 }, { 11985, 10, -4 }, { 3433, 10, -4 }, { -20874, 10, -4 }, { 14994, 10, -4 }, { -32158, 10, -4 }, { -44968, 10, -4 }, { 23252, 10, -4 }, { -50247, 10, -4 }, { -40144, 10, -4 }, { 34665, 10, -4 }, { -45079, 10, -4 }, { 48378, 10, -4 }, { -35317, 10, -4 }, { 52141, 10, -4 }, { -40637, 10, -4 }, { 52519, 10, -4 }, { 398, 10, -3 }, { -9641, 10, -4 }, { 25012, 10, -4 }, { -7472, 10, -4 }, { 15006, 10, -4 }, { 16808, 10, -4 }, { 2306, 10, -4 }, { -5621, 10, -4 }, { -20827, 10, -4 }, { 25508, 10, -4 }, { -3921, 10, -4 }, { 16633, 10, -4 }, { -3229, 10, -3 }, { -43815, 10, -4 }, { 21763, 10, -4 }, { -53127, 10, -4 }, { -59516, 10, -4 }, { -37827, 10, -4 }, { -3074, 10, -3 }, { 32968, 10, -4 }, { 3472, 10, -3 }, { -46938, 10, -4 }, { -54713, 10, -4 }, { -51821, 10, -4 }, { 48591, 10, -4 }, { 55977, 10, -4 }, { -25651, 10, -4 }, { -3357, 10, -3 }, { 45051, 10, -4 }, { 62083, 10, -4 }, { -50161, 10, -4 }, { -42189, 10, -4 }, { -33517, 10, -4 }, { 48976, 10, -4 } }, y { { 20016, 10, -4 }, { 43982, 10, -4 }, { 19551, 10, -4 }, { 4896, 10, -4 }, { -16808, 10, -4 }, { 11564, 10, -4 }, { 20534, 10, -4 }, { 20091, 10, -4 }, { 34712, 10, -4 }, { 3413, 10, -3 }, { -2138, 10, -4 }, { 16893, 10, -4 }, { -11323, 10, -4 }, { 13592, 10, -4 }, { 9945, 10, -4 }, { -16961, 10, -4 }, { -3881, 10, -4 }, { -15143, 10, -4 }, { -25964, 10, -4 }, { -28841, 10, -4 }, { -20719, 10, -4 }, { -40221, 10, -4 }, { -7173, 10, -4 }, { -53558, 10, -4 }, { -7174, 10, -4 }, { 10247, 10, -4 }, { 20059, 10, -4 }, { 16668, 10, -4 }, { 38189, 10, -4 }, { 35301, 10, -4 }, { 41975, 10, -4 }, { -971, 10, -4 }, { -7393, 10, -4 }, { 16915, 10, -4 }, { 25906, 10, -4 }, { 52721, 10, -4 }, { -13473, 10, -4 }, { 13582, 10, -4 }, { 10289, 10, -4 }, { -1499, 10, -3 }, { -3726, 10, -4 }, { -5947, 10, -4 }, { -1565, 10, -3 }, { -12986, 10, -4 }, { -3568, 10, -3 }, { -27931, 10, -4 }, { -28398, 10, -4 }, { -31023, 10, -4 }, { 28268, 10, -4 }, { -1986, 10, -3 }, { -28148, 10, -4 }, { -38163, 10, -4 }, { -40858, 10, -4 }, { 468, 10, -4 }, { -4201, 10, -4 }, { -5604, 10, -3 }, { -53329, 10, -4 }, { -61561, 10, -4 }, { 4865, 10, -4 } }, z { { -15875, 10, -4 }, { -7912, 10, -4 }, { 2255, 10, -4 }, { 15091, 10, -4 }, { 16994, 10, -4 }, { 23, 10, -2 }, { -1555, 10, -4 }, { -1818, 10, -4 }, { 2126, 10, -4 }, { 2865, 10, -4 }, { -4369, 10, -4 }, { 5319, 10, -4 }, { -1546, 10, -4 }, { -1131, 10, -4 }, { 5833, 10, -4 }, { -10492, 10, -4 }, { 1771, 10, -4 }, { 4158, 10, -4 }, { -6752, 10, -4 }, { -614, 10, -4 }, { -1123, 10, -3 }, { 239, 10, -3 }, { -5149, 10, -4 }, { -2638, 10, -4 }, { 9978, 10, -4 }, { 1322, 10, -3 }, { -12439, 10, -4 }, { 3004, 10, -4 }, { 11676, 10, -4 }, { 13343, 10, -4 }, { -3053, 10, -4 }, { -15228, 10, -4 }, { -1068, 10, -4 }, { 16196, 10, -4 }, { -17689, 10, -4 }, { -5312, 10, -4 }, { 9002, 10, -4 }, { -12006, 10, -4 }, { 16731, 10, -4 }, { -21077, 10, -4 }, { -8828, 10, -4 }, { 7274, 10, -4 }, { 14869, 10, -4 }, { -1033, 10, -4 }, { -11559, 10, -4 }, { 403, 10, -3 }, { -11418, 10, -4 }, { 4163, 10, -4 }, { 5258, 10, -4 }, { -22165, 10, -4 }, { -8504, 10, -4 }, { -2351, 10, -4 }, { 13192, 10, -4 }, { -8533, 10, -4 }, { -8666, 10, -4 }, { 2153, 10, -4 }, { -13472, 10, -4 }, { -394, 10, -4 }, { 24901, 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 "00002B4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66031, 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 { "10838868 158 17537730171340362434", "10864689 126 18122910823861350270", "11056379 131 17979649939404015180", "11135609 12 18338523048993620003", "12422481 6 17775283863536286734", "152267 14 18199468951521945135", "17349148 13 17677909937196865828", "17492 89 18195530526783135267", "18608769 82 18341896265127057870", "20567600 70 18410294743684562370", "23557571 272 17984149158454978580", "23559900 14 18413384346132420665", "4280585 95 18408878538506426251", "463206 1 18408612465324539569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1297, 10, -2 }, { 621, 10, -2 }, { 108, 10, -2 }, { 256, 10, -2 }, { 245, 10, -2 }, { -12, 10, -2 }, { 1161, 10, -2 }, { -284, 10, -2 }, { -635, 10, -2 }, { 81, 10, -2 }, { 159, 10, -2 }, { 12, 10, -2 }, { 6, 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 { 945612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2926, 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, 105, 79, 39, 109, 12, 97, 62, 56, 106, 121, 108, 21, 60, 87, 34, 102, 81, 31, 75, 101, 25, 103, 77, 27, 114, 49, 111, 95, 30, 17, 110, 70, 32, 15, 36, 40, 7, 28, 84, 91, 20, 55, 104, 26, 116, 85, 61, 19, 24, 90, 22, 88, 107, 33, 47, 96, 59, 112, 67, 48, 18, 120, 71, 93, 118, 74, 117, 76, 52, 16, 94, 123, 37, 41, 78, 86, 53, 8, 63, 73, 3, 42, 82, 80, 10, 100, 92, 98, 29, 119, 122, 11, 43, 68, 113, 99, 9, 46, 57, 51, 58, 35, 83, 38, 44, 13, 72, 50, 69, 6, 23, 66, 115, 45, 54, 65, 14, 2, 64, 5, 89, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "16 -0.29", "19 0.14", "2 -0.68", "23 0.06", "25 0.66", "3 -0.68", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "4 -0.65", "40 0.15", "49 0.4", "5 -0.57", "59 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 16 19 21 23 hydrophobe", "4 17 18 20 22 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }