PC-Compounds ::= { { id { id cid 22612671 }, 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 }, element { cl, s, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 38, 20, 22, 26, 41, 33, 42, 29, 34, 43, 40, 79, 40, 21, 22, 22, 29, 59, 24, 25, 32, 13, 14, 18, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 17, 51, 52, 53, 54, 19, 55, 56, 20, 57, 58, 21, 23, 26, 27, 29, 30, 28, 31, 35, 34, 60, 30, 33, 61, 36, 39, 40, 62, 63, 37, 38, 38, 64, 37, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -60939, 10, -4 }, { -7981, 10, -4 }, { -27882, 10, -4 }, { 62862, 10, -4 }, { 21252, 10, -4 }, { -50486, 10, -4 }, { 47856, 10, -4 }, { 49152, 10, -4 }, { -6048, 10, -4 }, { 14493, 10, -4 }, { 48561, 10, -4 }, { -54924, 10, -4 }, { -6508, 10, -3 }, { -60376, 10, -4 }, { -78667, 10, -4 }, { -73973, 10, -4 }, { -84013, 10, -4 }, { -41588, 10, -4 }, { -35434, 10, -4 }, { -22171, 10, -4 }, { -19435, 10, -4 }, { 921, 10, -4 }, { -29437, 10, -4 }, { 37964, 10, -4 }, { 60045, 10, -4 }, { -33389, 10, -4 }, { -35253, 10, -4 }, { 56137, 10, -4 }, { 24034, 10, -4 }, { 41925, 10, -4 }, { 73454, 10, -4 }, { 47975, 10, -4 }, { 66082, 10, -4 }, { -44987, 10, -4 }, { -43123, 10, -4 }, { 83144, 10, -4 }, { 79537, 10, -4 }, { -48923, 10, -4 }, { 7794, 10, -3 }, { 48403, 10, -4 }, { -16228, 10, -4 }, { 60746, 10, -4 }, { -62143, 10, -4 }, { -53258, 10, -4 }, { -6174, 10, -3 }, { -6629, 10, -3 }, { -61332, 10, -4 }, { -53327, 10, -4 }, { -85821, 10, -4 }, { -77762, 10, -4 }, { -7279, 10, -3 }, { -77832, 10, -4 }, { -86283, 10, -4 }, { -9342, 10, -3 }, { -34676, 10, -4 }, { -42979, 10, -4 }, { -41951, 10, -4 }, { -34198, 10, -4 }, { 17751, 10, -4 }, { -32237, 10, -4 }, { 35684, 10, -4 }, { 38657, 10, -4 }, { 55783, 10, -4 }, { -46145, 10, -4 }, { 9371, 10, -3 }, { 87308, 10, -4 }, { 88839, 10, -4 }, { 73882, 10, -4 }, { 75566, 10, -4 }, { -18813, 10, -4 }, { -8496, 10, -4 }, { -12265, 10, -4 }, { 58204, 10, -4 }, { 69841, 10, -4 }, { 52451, 10, -4 }, { -59755, 10, -4 }, { -65665, 10, -4 }, { -70114, 10, -4 }, { 48133, 10, -4 } }, y { { -44657, 10, -4 }, { 193, 10, -2 }, { -19812, 10, -4 }, { 37176, 10, -4 }, { -14367, 10, -4 }, { -25584, 10, -4 }, { -41887, 10, -4 }, { -25339, 10, -4 }, { -5512, 10, -4 }, { 6995, 10, -4 }, { -5871, 10, -4 }, { 29422, 10, -4 }, { 19195, 10, -4 }, { 36642, 10, -4 }, { 2562, 10, -3 }, { 43037, 10, -4 }, { 32861, 10, -4 }, { 22661, 10, -4 }, { 16514, 10, -4 }, { 10011, 10, -4 }, { -2767, 10, -4 }, { 5388, 10, -4 }, { -12895, 10, -4 }, { 2017, 10, -4 }, { 1601, 10, -4 }, { -21126, 10, -4 }, { -14484, 10, -4 }, { 14544, 10, -4 }, { -2766, 10, -4 }, { 14569, 10, -4 }, { -2068, 10, -4 }, { -19904, 10, -4 }, { 2432, 10, -3 }, { -24267, 10, -4 }, { -3091, 10, -3 }, { 7795, 10, -4 }, { 20793, 10, -4 }, { -3248, 10, -3 }, { -15815, 10, -4 }, { -28891, 10, -4 }, { -27545, 10, -4 }, { 46341, 10, -4 }, { -17854, 10, -4 }, { 36966, 10, -4 }, { 14725, 10, -4 }, { 11016, 10, -4 }, { 29556, 10, -4 }, { 44398, 10, -4 }, { 17934, 10, -4 }, { 3273, 10, -3 }, { 51155, 10, -4 }, { 47549, 10, -4 }, { 25531, 10, -4 }, { 37906, 10, -4 }, { 30066, 10, -4 }, { 14988, 10, -4 }, { 8869, 10, -4 }, { 24203, 10, -4 }, { 16335, 10, -4 }, { -8143, 10, -4 }, { 23026, 10, -4 }, { -21687, 10, -4 }, { -22345, 10, -4 }, { -37267, 10, -4 }, { 5469, 10, -4 }, { 28244, 10, -4 }, { -16715, 10, -4 }, { -23399, 10, -4 }, { -17993, 10, -4 }, { -38167, 10, -4 }, { -26, 10, -1 }, { -24419, 10, -4 }, { 56077, 10, -4 }, { 4743, 10, -3 }, { 43044, 10, -4 }, { -7172, 10, -4 }, { -20435, 10, -4 }, { -20034, 10, -4 }, { -48013, 10, -4 } }, z { { 3977, 10, -4 }, { -9151, 10, -4 }, { -25264, 10, -4 }, { 8371, 10, -4 }, { 2994, 10, -4 }, { 24724, 10, -4 }, { 2647, 10, -4 }, { 18212, 10, -4 }, { -2155, 10, -4 }, { -36, 10, -2 }, { -1944, 10, -4 }, { -153, 10, -3 }, { -6805, 10, -4 }, { 10865, 10, -4 }, { -9502, 10, -4 }, { 8139, 10, -4 }, { 2815, 10, -4 }, { 1595, 10, -4 }, { -10963, 10, -4 }, { -7936, 10, -4 }, { -4168, 10, -4 }, { -4492, 10, -4 }, { -2294, 10, -4 }, { 592, 10, -4 }, { -593, 10, -4 }, { -12857, 10, -4 }, { 10297, 10, -4 }, { 2907, 10, -4 }, { 49, 10, -4 }, { 3611, 10, -4 }, { -2189, 10, -4 }, { -551, 10, -3 }, { 4919, 10, -4 }, { 12319, 10, -4 }, { -10835, 10, -4 }, { -138, 10, -4 }, { 3362, 10, -4 }, { 1754, 10, -4 }, { -5931, 10, -4 }, { 6544, 10, -4 }, { -28018, 10, -4 }, { -2308, 10, -4 }, { 2749, 10, -3 }, { -9345, 10, -4 }, { -16215, 10, -4 }, { 413, 10, -4 }, { 19192, 10, -4 }, { 14088, 10, -4 }, { -12644, 10, -4 }, { -17808, 10, -4 }, { 857, 10, -4 }, { 17349, 10, -4 }, { 10654, 10, -4 }, { 338, 10, -4 }, { 5827, 10, -4 }, { 9312, 10, -4 }, { -15297, 10, -4 }, { -18697, 10, -4 }, { -594, 10, -3 }, { 18611, 10, -4 }, { 6164, 10, -4 }, { -10969, 10, -4 }, { -12648, 10, -4 }, { -19127, 10, -4 }, { -1264, 10, -4 }, { 4894, 10, -4 }, { -5053, 10, -4 }, { 787, 10, -4 }, { -16382, 10, -4 }, { -28566, 10, -4 }, { -20436, 10, -4 }, { -37718, 10, -4 }, { 1972, 10, -4 }, { -83, 10, -2 }, { -8644, 10, -4 }, { 27269, 10, -4 }, { 37514, 10, -4 }, { 20315, 10, -4 }, { 10303, 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 "01590ABF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1228603, 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 { 71203, 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 18410291414958112502", "10580692 12 18410012143368352585", "12522641 33 18198901410880831125", "12539765 74 17559958719405579605", "13782708 43 18186793674592883666", "14118638 360 18336540603490131102", "15064986 266 18412825794003685319", "15347591 1 18411981369036843886", "15439362 3 18054229826776234757", "19301679 30 18264218087728006475", "2747138 104 18043538419756297738", "335507 130 18268429213156851452", "4073 2 18335138704673568712", "4938544 92 18410578396863599049", "5028188 123 18409459102933066956", "5104073 3 18260824882763499314", "6009941 240 18333735701945728593", "6086070 43 17131538514340547297", "6698420 124 18268153050907454145", "9831232 110 18201169776283404006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84048, 10, -2 }, { 2753, 10, -2 }, { 624, 10, -2 }, { 161, 10, -2 }, { 1915, 10, -2 }, { 72, 10, -2 }, { 4, 10, -2 }, { 1644, 10, -2 }, { 555, 10, -2 }, { -802, 10, -2 }, { 89, 10, -2 }, { -286, 10, -2 }, { -148, 10, -2 }, { 78, 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 { 1794415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4738, 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, 17, 12, 62, 84, 93, 21, 97, 26, 76, 68, 42, 85, 73, 14, 75, 88, 64, 96, 31, 44, 98, 46, 91, 32, 49, 10, 79, 53, 9, 71, 95, 43, 87, 30, 7, 54, 55, 15, 69, 94, 74, 35, 24, 56, 77, 16, 27, 65, 13, 78, 45, 61, 70, 63, 80, 58, 8, 20, 60, 57, 86, 72, 19, 90, 92, 48, 11, 50, 66, 52, 28, 83, 41, 37, 51, 89, 39, 40, 59, 4, 18, 23, 3, 38, 82, 81, 36, 67, 47, 5, 29, 34, 25, 33, 22, 2, 6 } } } } }, 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 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.08", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 -0.24", "25 -0.15", "26 0.08", "27 -0.15", "29 0.71", "3 -0.36", "30 -0.15", "31 -0.14", "32 0.32", "33 0.08", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.18", "39 0.14", "4 -0.36", "40 0.66", "41 0.28", "42 0.28", "43 0.28", "5 -0.57", "59 0.37", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.65", "79 0.5", "8 -0.57", "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 { 132, 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 { "14", "1 10 donor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 40 anion", "5 11 24 25 28 30 rings", "5 2 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 26 27 34 35 38 rings", "6 25 28 31 33 36 37 rings" } } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }