PC-Compounds ::= { { id { id cid 9662652 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 13, 7, 8, 11, 5, 15, 24, 41, 24, 27, 9, 13, 10, 12, 10, 14, 15, 16, 29, 17, 30, 18, 31, 32, 33, 34, 17, 35, 36, 19, 20, 21, 37, 22, 38, 23, 39, 23, 40, 25, 26, 42, 28, 43, 28, 44, 45 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 15, rtop 10, rbottom 34, parity same, 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 }, conformers { { x { { 62162, 10, -4 }, { 2589, 10, -3 }, { 14365, 10, -4 }, { -28443, 10, -4 }, { -40559, 10, -4 }, { -63339, 10, -4 }, { 13577, 10, -4 }, { 2272, 10, -4 }, { 1095, 10, -4 }, { -6045, 10, -4 }, { 25078, 10, -4 }, { 988, 10, -4 }, { 24164, 10, -4 }, { -3962, 10, -4 }, { -19456, 10, -4 }, { 23817, 10, -4 }, { 11312, 10, -4 }, { 34361, 10, -4 }, { 33383, 10, -4 }, { 4425, 10, -3 }, { 42875, 10, -4 }, { 53742, 10, -4 }, { 53055, 10, -4 }, { -51248, 10, -4 }, { -48857, 10, -4 }, { -59349, 10, -4 }, { -73295, 10, -4 }, { -71832, 10, -4 }, { 3416, 10, -3 }, { -8266, 10, -4 }, { -11398, 10, -4 }, { -8601, 10, -4 }, { 402, 10, -3 }, { -21934, 10, -4 }, { 31855, 10, -4 }, { 10544, 10, -4 }, { 25638, 10, -4 }, { 45036, 10, -4 }, { 42346, 10, -4 }, { 61669, 10, -4 }, { -42308, 10, -4 }, { -39213, 10, -4 }, { -57806, 10, -4 }, { -8283, 10, -3 }, { -80154, 10, -4 } }, y { { -29544, 10, -4 }, { -3781, 10, -4 }, { 18142, 10, -4 }, { 2917, 10, -4 }, { 3968, 10, -4 }, { -2769, 10, -4 }, { 48, 10, -2 }, { 21991, 10, -4 }, { 168, 10, -4 }, { 11001, 10, -4 }, { 26903, 10, -4 }, { 35564, 10, -4 }, { -2707, 10, -4 }, { -13616, 10, -4 }, { 10957, 10, -4 }, { 39681, 10, -4 }, { 44044, 10, -4 }, { -9889, 10, -4 }, { -9151, 10, -4 }, { -16926, 10, -4 }, { -15856, 10, -4 }, { -23631, 10, -4 }, { -23095, 10, -4 }, { -4086, 10, -4 }, { -13123, 10, -4 }, { -21171, 10, -4 }, { -1076, 10, -3 }, { -20028, 10, -4 }, { 23119, 10, -4 }, { 39015, 10, -4 }, { -13961, 10, -4 }, { -17297, 10, -4 }, { -20642, 10, -4 }, { 18321, 10, -4 }, { 46845, 10, -4 }, { 54414, 10, -4 }, { -3633, 10, -4 }, { -1753, 10, -3 }, { -15445, 10, -4 }, { -29274, 10, -4 }, { 10538, 10, -4 }, { -14205, 10, -4 }, { -28323, 10, -4 }, { -9481, 10, -4 }, { -26199, 10, -4 } }, z { { 1774, 10, -3 }, { -25442, 10, -4 }, { -3734, 10, -4 }, { 2496, 10, -4 }, { 8293, 10, -4 }, { 10112, 10, -4 }, { -7028, 10, -4 }, { 1972, 10, -4 }, { -3459, 10, -4 }, { 222, 10, -3 }, { -5506, 10, -4 }, { 6123, 10, -4 }, { -13136, 10, -4 }, { -5235, 10, -4 }, { 7371, 10, -4 }, { -1577, 10, -4 }, { 442, 10, -3 }, { -486, 10, -3 }, { 8827, 10, -4 }, { -113, 10, -2 }, { 16542, 10, -4 }, { -3586, 10, -4 }, { 10335, 10, -4 }, { 4064, 10, -4 }, { -6245, 10, -4 }, { -10545, 10, -4 }, { 5665, 10, -4 }, { -4529, 10, -4 }, { -10036, 10, -4 }, { 10607, 10, -4 }, { -13263, 10, -4 }, { 3976, 10, -4 }, { -7829, 10, -4 }, { 15232, 10, -4 }, { -275, 10, -3 }, { 7501, 10, -4 }, { 14033, 10, -4 }, { -22108, 10, -4 }, { 27382, 10, -4 }, { -8411, 10, -4 }, { 15806, 10, -4 }, { -11098, 10, -4 }, { -18569, 10, -4 }, { 10682, 10, -4 }, { -7719, 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 "009370BC00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82601, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45773, 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 { "10411042 1 18340210695988643012", "10595046 47 17986117538241505825", "10622 236 17315622998822917522", "11963148 33 17980192316744130991", "12107183 9 18128272108038028377", "12166972 35 18040437668074577046", "12422481 6 17275101708845368095", "12616971 3 18273217534687623559", "13533116 47 18336265747147402129", "1361 4 18050004691375560571", "13782708 43 18113337540202917443", "14068700 675 18411983524698749392", "14150023 79 18122065566188026452", "15250474 111 17702378654019871703", "15324884 4 16984338999187270844", "15927050 60 17979920737224000486", "16991971 28 18342751714768753838", "16993427 108 18043232579625601410", "18222031 100 18341619191610617146", "1979834 28 16988574497896358167", "20028762 73 18201721751899493119", "21049683 118 16911703439637307840", "21344244 78 18060698394414522953", "21424621 283 8285902567705988662", "23522609 53 18047790111379132581", "23559900 14 17604157033699346971", "3004659 81 18130801096039216157", "32027 91 18334015029892536987", "397830 11 14476952428736040759", "4058900 60 17759247688335692292", "4073 2 17975700803496882347", "463206 1 18333455335002456939", "5104073 3 18058742424317996635", "7970288 3 18339080380481607726", "9841814 1 18340496637483473524", "9849439 229 8069450457829656014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54316, 10, -2 }, { 163, 10, -1 }, { 448, 10, -2 }, { 138, 10, -2 }, { 2861, 10, -2 }, { 53, 10, -1 }, { 16, 10, -2 }, { -1926, 10, -2 }, { -287, 10, -2 }, { -572, 10, -2 }, { -64, 10, -2 }, { -145, 10, -2 }, { -75, 10, -2 }, { -216, 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 { 1205338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 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 { 6, 1, 58, 56, 53, 39, 34, 32, 73, 62, 46, 30, 72, 37, 51, 71, 22, 40, 44, 52, 75, 65, 59, 5, 38, 74, 50, 28, 67, 33, 16, 69, 21, 12, 25, 20, 55, 43, 31, 42, 70, 60, 7, 17, 49, 57, 48, 36, 41, 19, 27, 61, 68, 14, 2, 66, 15, 24, 63, 4, 45, 64, 35, 8, 29, 3, 47, 18, 10, 13, 54, 11, 23, 9, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.09", "11 -0.18", "12 -0.11", "13 0.57", "14 0.18", "15 0.48", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.41", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.15", "3 0.33", "30 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.49", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.46", "6 -0.62", "7 -0.24", "8 -0.2", "9 -0.18" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 18 19 20 21 22 23 rings", "6 3 8 11 12 16 17 rings", "6 6 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }