PC-Compound ::= { id { id cid 4132883 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 13, 15, 20, 25, 16, 8, 9, 10, 11, 14, 16, 15, 17, 18, 11, 38, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 48, 49, 15, 50, 51, 21, 19, 52, 53, 20, 54, 55, 23, 24, 22, 26, 56, 27, 57, 28, 58, 29, 59, 27, 32, 31, 60, 61, 30, 62, 30, 63, 64, 33, 34, 65, 66, 67, 35, 68, 36, 69, 37, 70, 37, 71, 72 }, order { 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, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 21, ltop 16, lbottom 56, right 26, rtop 31, rbottom 60, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -452, 10, -2 }, { 12382, 10, -4 }, { 28795, 10, -4 }, { -5323, 10, -4 }, { -24355, 10, -4 }, { -5238, 10, -4 }, { 31361, 10, -4 }, { -17685, 10, -4 }, { -24947, 10, -4 }, { -37903, 10, -4 }, { -11935, 10, -4 }, { -32049, 10, -4 }, { -44707, 10, -4 }, { 897, 10, -3 }, { 17547, 10, -4 }, { -11175, 10, -4 }, { 40932, 10, -4 }, { 37225, 10, -4 }, { 45743, 10, -4 }, { 39168, 10, -4 }, { -25702, 10, -4 }, { 49568, 10, -4 }, { 57052, 10, -4 }, { 389, 10, -2 }, { 32612, 10, -4 }, { -3084, 10, -3 }, { 4531, 10, -3 }, { 61518, 10, -4 }, { 43367, 10, -4 }, { 54675, 10, -4 }, { -45039, 10, -4 }, { 22831, 10, -4 }, { -53283, 10, -4 }, { -5024, 10, -3 }, { -66725, 10, -4 }, { -63682, 10, -4 }, { -71924, 10, -4 }, { -24335, 10, -4 }, { -9298, 10, -4 }, { -14841, 10, -4 }, { -30328, 10, -4 }, { -37673, 10, -4 }, { -43887, 10, -4 }, { -4757, 10, -4 }, { -19669, 10, -4 }, { -33026, 10, -4 }, { -2646, 10, -3 }, { -39558, 10, -4 }, { -55009, 10, -4 }, { 11342, 10, -4 }, { 10594, 10, -4 }, { 36075, 10, -4 }, { 49341, 10, -4 }, { 46887, 10, -4 }, { 31114, 10, -4 }, { -31813, 10, -4 }, { 59043, 10, -4 }, { 62593, 10, -4 }, { 30088, 10, -4 }, { -2441, 10, -3 }, { 50833, 10, -4 }, { 70343, 10, -4 }, { 38044, 10, -4 }, { 58158, 10, -4 }, { 20679, 10, -4 }, { 13449, 10, -4 }, { 26577, 10, -4 }, { -49634, 10, -4 }, { -43967, 10, -4 }, { -73136, 10, -4 }, { -67734, 10, -4 }, { -82386, 10, -4 } }, y { { 49961, 10, -4 }, { -10264, 10, -4 }, { 27925, 10, -4 }, { -20127, 10, -4 }, { 31154, 10, -4 }, { -37, 10, -4 }, { -2271, 10, -4 }, { 2094, 10, -3 }, { 43932, 10, -4 }, { 26841, 10, -4 }, { 1007, 10, -3 }, { 54391, 10, -4 }, { 37705, 10, -4 }, { 2287, 10, -4 }, { -4033, 10, -4 }, { -11714, 10, -4 }, { -7722, 10, -4 }, { 5136, 10, -4 }, { -21371, 10, -4 }, { 19646, 10, -4 }, { -13394, 10, -4 }, { 26711, 10, -4 }, { -22697, 10, -4 }, { -32726, 10, -4 }, { 40412, 10, -4 }, { -25737, 10, -4 }, { 40197, 10, -4 }, { -3538, 10, -3 }, { -45407, 10, -4 }, { -46733, 10, -4 }, { -28685, 10, -4 }, { 51151, 10, -4 }, { -18907, 10, -4 }, { -41252, 10, -4 }, { -21698, 10, -4 }, { -44041, 10, -4 }, { -34263, 10, -4 }, { 16829, 10, -4 }, { 25458, 10, -4 }, { 47525, 10, -4 }, { 42675, 10, -4 }, { 17656, 10, -4 }, { 24888, 10, -4 }, { 1438, 10, -3 }, { 5364, 10, -4 }, { 63743, 10, -4 }, { 56593, 10, -4 }, { 3934, 10, -3 }, { 34768, 10, -4 }, { -2373, 10, -4 }, { 13027, 10, -4 }, { -8348, 10, -4 }, { -803, 10, -4 }, { 761, 10, -4 }, { 4307, 10, -4 }, { -4499, 10, -4 }, { 2267, 10, -3 }, { -13975, 10, -4 }, { -31854, 10, -4 }, { -34439, 10, -4 }, { 4868, 10, -3 }, { -36416, 10, -4 }, { -54248, 10, -4 }, { -56607, 10, -4 }, { 52223, 10, -4 }, { 48949, 10, -4 }, { 60748, 10, -4 }, { -9059, 10, -4 }, { -4899, 10, -3 }, { -14104, 10, -4 }, { -53825, 10, -4 }, { -3644, 10, -3 } }, z { { 7248, 10, -4 }, { 13031, 10, -4 }, { -8332, 10, -4 }, { -16346, 10, -4 }, { 2564, 10, -4 }, { -4246, 10, -4 }, { 2349, 10, -4 }, { -5485, 10, -4 }, { -4668, 10, -4 }, { 6284, 10, -4 }, { 3477, 10, -4 }, { 3877, 10, -4 }, { 14563, 10, -4 }, { -7105, 10, -4 }, { 3716, 10, -4 }, { -9513, 10, -4 }, { 11946, 10, -4 }, { -8751, 10, -4 }, { 7947, 10, -4 }, { -5421, 10, -4 }, { -652, 10, -3 }, { 161, 10, -4 }, { -111, 10, -4 }, { 12286, 10, -4 }, { -4567, 10, -4 }, { -5435, 10, -4 }, { 715, 10, -4 }, { -3828, 10, -4 }, { 857, 10, -3 }, { 514, 10, -4 }, { -2825, 10, -4 }, { -6803, 10, -4 }, { 2746, 10, -4 }, { -5925, 10, -4 }, { 5219, 10, -4 }, { -3452, 10, -4 }, { 2119, 10, -4 }, { -13185, 10, -4 }, { -10951, 10, -4 }, { -6929, 10, -4 }, { -14154, 10, -4 }, { 12234, 10, -4 }, { -2713, 10, -4 }, { 1058, 10, -3 }, { 9611, 10, -4 }, { -1728, 10, -4 }, { 13055, 10, -4 }, { 2411, 10, -3 }, { 1682, 10, -3 }, { -16716, 10, -4 }, { -7749, 10, -4 }, { 21765, 10, -4 }, { 13205, 10, -4 }, { -11426, 10, -4 }, { -17772, 10, -4 }, { -583, 10, -3 }, { 3426, 10, -4 }, { -3461, 10, -4 }, { 18582, 10, -4 }, { -6553, 10, -4 }, { 4498, 10, -4 }, { -10073, 10, -4 }, { 11954, 10, -4 }, { -2372, 10, -4 }, { -17478, 10, -4 }, { -161, 10, -3 }, { -3111, 10, -4 }, { 5514, 10, -4 }, { -10283, 10, -4 }, { 9602, 10, -4 }, { -5865, 10, -4 }, { 4055, 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 "003F101300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840341, 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 { 45674, 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 { "10050765 1 18411420592257571168", "11991303 11 18047468920612319935", "12107183 9 18194967331324929834", "12677640 9 18267300933083590245", "13533116 47 18334577996614662798", "13835254 42 18339642351645988049", "14394314 77 18267309914619945995", "14400156 260 18051162412805440401", "14400156 413 18191570060309093525", "14725015 67 18053379096513365776", "15276724 80 18411141376839768733", "15347590 135 18124585642512144080", "17492 89 18410289207814778118", "19301679 30 18411704292328768639", "19311894 1 18119803617133882146", "19319366 153 17980194515751114326", "21703447 108 18340203094107304620", "22223350 30 18200018552363336016", "255183 451 18341338838422763694", "3534868 343 18191593149130480852", "4461854 278 17764598616132902817", "57527295 17 18262536818737584990", "5912855 24 18410577296856261433", "70251023 43 18335982047166798114" } }, { 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 }, { 1721, 10, -2 }, { 1001, 10, -2 }, { 108, 10, -2 }, { 1059, 10, -2 }, { 711, 10, -2 }, { -9, 10, -2 }, { -1843, 10, -2 }, { -188, 10, -2 }, { 221, 10, -2 }, { -68, 10, -2 }, { -9, 10, -2 }, { -5, 10, -2 }, { -357, 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 { 1524212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 17, 74, 84, 66, 76, 71, 25, 51, 72, 12, 48, 73, 82, 59, 37, 49, 85, 39, 54, 33, 68, 32, 81, 29, 31, 44, 64, 35, 43, 15, 52, 8, 14, 61, 6, 34, 79, 55, 24, 30, 75, 11, 69, 63, 60, 57, 70, 16, 38, 18, 58, 40, 4, 3, 22, 13, 23, 21, 62, 65, 67, 41, 77, 2, 27, 28, 36, 50, 7, 19, 10, 20, 45, 5, 46, 47, 9, 42, 80, 78, 83, 56, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "51", "1 -0.56", "10 0.27", "11 0.3", "12 0.28", "13 0.28", "14 0.36", "15 0.57", "16 0.62", "17 0.44", "18 0.48", "19 -0.14", "2 -0.57", "20 -0.04", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.04", "26 -0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 0.03", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.81", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 3 20 22 25 27 rings", "6 1 5 9 10 12 13 rings", "6 19 23 24 28 29 30 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }