PC-Compounds ::= { { id { id cid 54654965 }, 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 }, element { cl, s, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 8, 9, 12, 31, 14, 17, 18, 23, 20, 24, 30, 34, 13, 20, 21, 24, 29, 54, 27, 58, 14, 15, 38, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 24, 47, 48, 22, 49, 50, 51, 23, 25, 26, 27, 52, 28, 53, 28, 55, 30, 56, 57, 59, 60, 32, 33, 35, 61, 36, 62, 63, 64, 65, 37, 66, 37, 67 }, order { single, double, double, single, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 19, below 44, 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, 67 }, conformers { { x { { 26232, 10, -4 }, { 57261, 10, -4 }, { -28228, 10, -4 }, { -5301, 10, -4 }, { 12985, 10, -4 }, { -58297, 10, -4 }, { -76, 10, -1 }, { 53413, 10, -4 }, { 71253, 10, -4 }, { 496, 10, -4 }, { -64041, 10, -4 }, { 50328, 10, -4 }, { -4229, 10, -4 }, { -15841, 10, -4 }, { -7862, 10, -4 }, { -19375, 10, -4 }, { -31617, 10, -4 }, { -14947, 10, -4 }, { -41347, 10, -4 }, { 9334, 10, -4 }, { -561, 10, -3 }, { 1516, 10, -3 }, { 8065, 10, -4 }, { -55313, 10, -4 }, { 29164, 10, -4 }, { 15318, 10, -4 }, { 3613, 10, -3 }, { 29194, 10, -4 }, { -78002, 10, -4 }, { -80177, 10, -4 }, { 48516, 10, -4 }, { 53534, 10, -4 }, { 36608, 10, -4 }, { -77895, 10, -4 }, { 46644, 10, -4 }, { 29716, 10, -4 }, { 34733, 10, -4 }, { 4099, 10, -4 }, { -15947, 10, -4 }, { -10844, 10, -4 }, { 939, 10, -4 }, { -2195, 10, -3 }, { -16157, 10, -4 }, { -36594, 10, -4 }, { -13911, 10, -4 }, { -24605, 10, -4 }, { -37933, 10, -4 }, { -4215, 10, -3 }, { -16475, 10, -4 }, { -3273, 10, -4 }, { -1686, 10, -4 }, { 34672, 10, -4 }, { 10092, 10, -4 }, { -60547, 10, -4 }, { 34297, 10, -4 }, { -83308, 10, -4 }, { -81691, 10, -4 }, { 55014, 10, -4 }, { -90818, 10, -4 }, { -74444, 10, -4 }, { 62753, 10, -4 }, { 32517, 10, -4 }, { -74543, 10, -4 }, { -88484, 10, -4 }, { -71961, 10, -4 }, { 50661, 10, -4 }, { 20447, 10, -4 } }, y { { -46221, 10, -4 }, { 7812, 10, -4 }, { -1874, 10, -4 }, { 23869, 10, -4 }, { 18729, 10, -4 }, { -7894, 10, -4 }, { 10494, 10, -4 }, { 13018, 10, -4 }, { 5343, 10, -4 }, { 1411, 10, -4 }, { -11202, 10, -4 }, { 17701, 10, -4 }, { -5355, 10, -4 }, { 2603, 10, -4 }, { -20254, 10, -4 }, { -24162, 10, -4 }, { -1536, 10, -3 }, { 17806, 10, -4 }, { -15205, 10, -4 }, { 12311, 10, -4 }, { -2077, 10, -4 }, { 16376, 10, -4 }, { 21645, 10, -4 }, { -11022, 10, -4 }, { 15148, 10, -4 }, { 25634, 10, -4 }, { 1905, 10, -3 }, { 2432, 10, -3 }, { -764, 10, -3 }, { 7187, 10, -4 }, { -7416, 10, -4 }, { -17142, 10, -4 }, { -9692, 10, -4 }, { 24305, 10, -4 }, { -29141, 10, -4 }, { -21691, 10, -4 }, { -31416, 10, -4 }, { -5152, 10, -4 }, { 594, 10, -4 }, { -22667, 10, -4 }, { -26446, 10, -4 }, { -3474, 10, -3 }, { -22996, 10, -4 }, { -19519, 10, -4 }, { 21109, 10, -4 }, { 22048, 10, -4 }, { -8311, 10, -4 }, { -25245, 10, -4 }, { -2536, 10, -4 }, { 5301, 10, -4 }, { -11741, 10, -4 }, { 11071, 10, -4 }, { 29886, 10, -4 }, { -13843, 10, -4 }, { 27809, 10, -4 }, { -13541, 10, -4 }, { -10458, 10, -4 }, { 17428, 10, -4 }, { 9542, 10, -4 }, { 131, 10, -2 }, { -15536, 10, -4 }, { -2316, 10, -4 }, { 26265, 10, -4 }, { 26957, 10, -4 }, { 30435, 10, -4 }, { -36623, 10, -4 }, { -23326, 10, -4 } }, z { { 54, 10, -2 }, { 1329, 10, -3 }, { -11557, 10, -4 }, { 645, 10, -4 }, { -34393, 10, -4 }, { -11954, 10, -4 }, { 24818, 10, -4 }, { 26276, 10, -4 }, { 10378, 10, -4 }, { -24797, 10, -4 }, { 1032, 10, -3 }, { 1, 10, -1 }, { -12461, 10, -4 }, { -5996, 10, -4 }, { -14319, 10, -4 }, { -5149, 10, -4 }, { -8044, 10, -4 }, { -7833, 10, -4 }, { 3679, 10, -4 }, { -24538, 10, -4 }, { -37607, 10, -4 }, { -11615, 10, -4 }, { -759, 10, -4 }, { -46, 10, -3 }, { -10962, 10, -4 }, { 10607, 10, -4 }, { 449, 10, -4 }, { 11255, 10, -4 }, { 9231, 10, -4 }, { 11637, 10, -4 }, { 11066, 10, -4 }, { 2418, 10, -4 }, { 17964, 10, -4 }, { 27575, 10, -4 }, { 665, 10, -4 }, { 16211, 10, -4 }, { 7562, 10, -4 }, { -5334, 10, -4 }, { 4806, 10, -4 }, { -24556, 10, -4 }, { -12212, 10, -4 }, { -6426, 10, -4 }, { 5281, 10, -4 }, { -16892, 10, -4 }, { -18223, 10, -4 }, { -4779, 10, -4 }, { 11492, 10, -4 }, { 8028, 10, -4 }, { -36488, 10, -4 }, { -4533, 10, -3 }, { -40883, 10, -4 }, { -19427, 10, -4 }, { 1916, 10, -3 }, { 19488, 10, -4 }, { 20174, 10, -4 }, { 16776, 10, -4 }, { -684, 10, -4 }, { -8151, 10, -4 }, { 10479, 10, -4 }, { 4398, 10, -4 }, { -3099, 10, -4 }, { 24803, 10, -4 }, { 37796, 10, -4 }, { 26805, 10, -4 }, { 20722, 10, -4 }, { -612, 10, -3 }, { 21648, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341F7F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111687, 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 { 60921, 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 { "10190108 129 18334857191549035410", "11408170 132 10951502445177509179", "12047536 79 17560244621759920177", "12128747 34 18336533929047532789", "12422481 6 17988923336747875293", "12677640 9 17979909733497462079", "12778500 126 18342741822899661352", "13402501 40 17968644004620808938", "13782708 43 15140965101952726633", "15064986 96 17559955412206745878", "1813 80 16950273005994877988", "19301679 30 17603581937467967981", "1979834 28 18260259781147844494", "20554085 129 14908184165882572783", "20567600 254 13901910037346361919", "20578428 11 14129920200595387735", "20775530 9 18188752978095383974", "21033648 29 14261340393447008192", "21421861 104 18409725201320085500", "25269216 80 15791736269708748935", "394071 54 18408601448639252843", "44575985 47 17482571693812478305", "463206 1 18119236505610631450", "469060 322 17096082464412015254", "5104073 3 18337689576794731475", "57527585 103 17256232753873932086", "86090 222 17894912927641050506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71113, 10, -2 }, { 1864, 10, -2 }, { 4, 10, 0 }, { 281, 10, -2 }, { 3621, 10, -2 }, { 253, 10, -2 }, { -162, 10, -2 }, { -66, 10, -2 }, { 1755, 10, -2 }, { -387, 10, -2 }, { 98, 10, -2 }, { 131, 10, -2 }, { -134, 10, -2 }, { -241, 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 { 1484576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4035, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 147, 23, 141, 90, 89, 101, 72, 150, 132, 8, 97, 64, 46, 49, 112, 86, 84, 116, 152, 52, 122, 115, 59, 148, 130, 117, 102, 93, 63, 110, 38, 42, 127, 149, 80, 83, 105, 124, 106, 153, 107, 54, 75, 123, 50, 145, 76, 48, 100, 118, 85, 95, 56, 19, 136, 131, 58, 133, 33, 9, 96, 98, 135, 137, 81, 91, 66, 55, 92, 21, 120, 113, 126, 121, 60, 104, 28, 128, 47, 35, 68, 103, 139, 43, 140, 144, 109, 119, 20, 82, 22, 31, 125, 17, 51, 40, 129, 32, 88, 138, 69, 34, 67, 36, 10, 30, 77, 151, 73, 15, 37, 11, 45, 27, 26, 108, 87, 142, 6, 62, 18, 114, 53, 14, 13, 134, 44, 78, 79, 146, 25, 94, 99, 70, 41, 111, 65, 24, 74, 57, 39, 12, 71, 5, 7, 61, 16, 3, 29, 2, 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 { "44", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "13 0.3", "14 0.28", "17 0.28", "18 0.28", "19 0.06", "2 1.45", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.57", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.3", "3 -0.56", "30 0.28", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.36", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "58 0.42", "6 -0.57", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.56", "8 -0.65", "9 -0.65" } }, { 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 { 104, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 23 25 26 27 28 rings", "6 3 13 14 15 16 17 rings", "6 31 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }