PC-Compounds ::= { { id { id cid 67625615 }, 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 }, element { cl, cl, f, 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 30, 35, 42, 10, 14, 17, 28, 12, 17, 22, 11, 28, 48, 14, 20, 25, 11, 12, 15, 13, 16, 43, 44, 17, 45, 46, 18, 47, 23, 24, 26, 27, 19, 49, 50, 21, 51, 52, 21, 53, 54, 55, 56, 29, 57, 58, 30, 59, 31, 60, 34, 61, 62, 32, 63, 33, 64, 36, 38, 39, 35, 35, 65, 37, 66, 37, 67, 68, 69, 70, 71, 72, 73, 74, 40, 75, 41, 76, 42, 77, 42, 78 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 13, below 16, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 9, bottom 18, below 47, parity any, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 31592, 10, -4 }, { 9785, 10, -4 }, { 70748, 10, -4 }, { -16211, 10, -4 }, { 18085, 10, -4 }, { -23266, 10, -4 }, { 14149, 10, -4 }, { -171, 10, -2 }, { -17953, 10, -4 }, { -6337, 10, -4 }, { -12379, 10, -4 }, { 5087, 10, -4 }, { -849, 10, -4 }, { -10801, 10, -4 }, { -2067, 10, -4 }, { -24324, 10, -4 }, { 11166, 10, -4 }, { -11014, 10, -4 }, { -25246, 10, -4 }, { -31623, 10, -4 }, { -32471, 10, -4 }, { 26063, 10, -4 }, { 1118, 10, -3 }, { -11463, 10, -4 }, { -10446, 10, -4 }, { -37252, 10, -4 }, { -22186, 10, -4 }, { -22106, 10, -4 }, { 37979, 10, -4 }, { 15033, 10, -4 }, { -7612, 10, -4 }, { -48044, 10, -4 }, { -32976, 10, -4 }, { -17205, 10, -4 }, { 5637, 10, -4 }, { -25976, 10, -4 }, { -45906, 10, -4 }, { 46348, 10, -4 }, { 40679, 10, -4 }, { 57418, 10, -4 }, { 51748, 10, -4 }, { 60117, 10, -4 }, { 11451, 10, -4 }, { 871, 10, -4 }, { 3297, 10, -4 }, { -4078, 10, -4 }, { -341, 10, -4 }, { -17222, 10, -4 }, { -6558, 10, -4 }, { -5095, 10, -4 }, { -25026, 10, -4 }, { -30766, 10, -4 }, { -37302, 10, -4 }, { -37053, 10, -4 }, { -42987, 10, -4 }, { -28176, 10, -4 }, { 28284, 10, -4 }, { 24056, 10, -4 }, { 18685, 10, -4 }, { -21957, 10, -4 }, { -8931, 10, -4 }, { -484, 10, -4 }, { -39258, 10, -4 }, { -12325, 10, -4 }, { -15088, 10, -4 }, { -58105, 10, -4 }, { -31312, 10, -4 }, { -10245, 10, -4 }, { -26018, 10, -4 }, { -20093, 10, -4 }, { -33172, 10, -4 }, { -30563, 10, -4 }, { -17077, 10, -4 }, { -54305, 10, -4 }, { 4441, 10, -3 }, { 34283, 10, -4 }, { 6394, 10, -3 }, { 53854, 10, -4 } }, y { { -16378, 10, -4 }, { -36262, 10, -4 }, { -7516, 10, -4 }, { -4676, 10, -4 }, { 36307, 10, -4 }, { 429, 10, -2 }, { 16365, 10, -4 }, { 24206, 10, -4 }, { -2853, 10, -3 }, { 2337, 10, -4 }, { 15884, 10, -4 }, { 5457, 10, -4 }, { 23823, 10, -4 }, { -16674, 10, -4 }, { -7424, 10, -4 }, { 13725, 10, -4 }, { 26262, 10, -4 }, { -15401, 10, -4 }, { -16066, 10, -4 }, { -29342, 10, -4 }, { -28433, 10, -4 }, { 17665, 10, -4 }, { -7686, 10, -4 }, { -15999, 10, -4 }, { -40872, 10, -4 }, { 127, 10, -2 }, { 12799, 10, -4 }, { 36961, 10, -4 }, { 10951, 10, -4 }, { -16522, 10, -4 }, { -24834, 10, -4 }, { 10749, 10, -4 }, { 10848, 10, -4 }, { -52699, 10, -4 }, { -25096, 10, -4 }, { 43324, 10, -4 }, { 9822, 10, -4 }, { 18107, 10, -4 }, { -2443, 10, -4 }, { 11869, 10, -4 }, { -8681, 10, -4 }, { -1526, 10, -4 }, { -3167, 10, -4 }, { 8658, 10, -4 }, { 18536, 10, -4 }, { 33522, 10, -4 }, { -18277, 10, -4 }, { 20142, 10, -4 }, { -6021, 10, -4 }, { -23469, 10, -4 }, { -16212, 10, -4 }, { -7063, 10, -4 }, { -20925, 10, -4 }, { -38147, 10, -4 }, { -28064, 10, -4 }, { -3743, 10, -3 }, { 28301, 10, -4 }, { 13605, 10, -4 }, { -1071, 10, -4 }, { -15743, 10, -4 }, { -43084, 10, -4 }, { -3989, 10, -3 }, { 13103, 10, -4 }, { 13398, 10, -4 }, { -31375, 10, -4 }, { 9882, 10, -4 }, { 10085, 10, -4 }, { -61156, 10, -4 }, { -56159, 10, -4 }, { -50407, 10, -4 }, { 36981, 10, -4 }, { 53075, 10, -4 }, { 44676, 10, -4 }, { 8276, 10, -4 }, { 28555, 10, -4 }, { -8135, 10, -4 }, { 17437, 10, -4 }, { -19107, 10, -4 } }, z { { 26766, 10, -4 }, { 40056, 10, -4 }, { 4819, 10, -4 }, { -11596, 10, -4 }, { 1067, 10, -4 }, { 284, 10, -3 }, { -10119, 10, -4 }, { -9572, 10, -4 }, { -12282, 10, -4 }, { -3775, 10, -4 }, { 1602, 10, -4 }, { -13736, 10, -4 }, { 8139, 10, -4 }, { -17272, 10, -4 }, { 7362, 10, -4 }, { 11149, 10, -4 }, { -818, 10, -4 }, { -32586, 10, -4 }, { -38086, 10, -4 }, { -17614, 10, -4 }, { -32866, 10, -4 }, { -18409, 10, -4 }, { 11719, 10, -4 }, { 13086, 10, -4 }, { -1451, 10, -3 }, { 6016, 10, -4 }, { 24902, 10, -4 }, { -7848, 10, -4 }, { -12215, 10, -4 }, { 21801, 10, -4 }, { 23168, 10, -4 }, { 14636, 10, -4 }, { 33522, 10, -4 }, { -7784, 10, -4 }, { 27526, 10, -4 }, { -2093, 10, -3 }, { 28389, 10, -4 }, { -3651, 10, -4 }, { -15023, 10, -4 }, { 2103, 10, -4 }, { -9269, 10, -4 }, { -707, 10, -4 }, { -15875, 10, -4 }, { -23328, 10, -4 }, { 16796, 10, -4 }, { 12059, 10, -4 }, { -14574, 10, -4 }, { -18882, 10, -4 }, { -35979, 10, -4 }, { -37079, 10, -4 }, { -49039, 10, -4 }, { -35117, 10, -4 }, { -1341, 10, -3 }, { -14055, 10, -4 }, { -35934, 10, -4 }, { -37427, 10, -4 }, { -19946, 10, -4 }, { -28405, 10, -4 }, { 7597, 10, -4 }, { 103, 10, -2 }, { -25132, 10, -4 }, { -10013, 10, -4 }, { -4653, 10, -4 }, { 29362, 10, -4 }, { 27586, 10, -4 }, { 10637, 10, -4 }, { 44228, 10, -4 }, { -7408, 10, -4 }, { -13265, 10, -4 }, { 2531, 10, -4 }, { -26184, 10, -4 }, { -19079, 10, -4 }, { -27139, 10, -4 }, { 35099, 10, -4 }, { -1396, 10, -4 }, { -21711, 10, -4 }, { 8766, 10, -4 }, { -11455, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0407E28F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1321136, 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 { 50748, 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 { "11578080 2 16773235231274033328", "12058002 1 17401476543253922617", "12156800 1 17555408986869194598", "12160290 23 17845067676186713927", "12422481 6 18126596490122390873", "12788726 201 18196061465859691815", "131258 38 16162191685570820730", "140371 6 17181382923933924504", "15219462 58 17315652690284508179", "15361156 5 18267323082911132652", "15815584 197 17681877013962895681", "16114785 44 18187361073067378924", "3383291 50 17983037569606448670", "392239 28 17824009820611528521", "469060 322 16081940397907894594", "5080951 261 18059841875288755028", "563151 248 18340498802447866234", "59444896 2 17975104601363544605", "9896288 288 17829894231736546384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82826, 10, -2 }, { 924, 10, -2 }, { 574, 10, -2 }, { 409, 10, -2 }, { 1554, 10, -2 }, { 119, 10, -2 }, { -59, 10, -2 }, { -269, 10, -2 }, { -37, 10, -2 }, { -457, 10, -2 }, { 123, 10, -2 }, { -363, 10, -2 }, { 374, 10, -2 }, { -379, 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 { 1769245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 46, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 85, 94, 104, 93, 43, 70, 111, 66, 109, 20, 28, 88, 114, 71, 65, 100, 115, 36, 13, 119, 61, 103, 64, 110, 112, 84, 21, 92, 25, 47, 14, 107, 99, 69, 80, 56, 73, 90, 118, 77, 32, 5, 19, 82, 18, 106, 74, 57, 60, 120, 101, 108, 81, 24, 91, 26, 7, 113, 96, 121, 95, 27, 97, 41, 59, 117, 86, 11, 12, 37, 105, 79, 54, 4, 72, 98, 2, 52, 17, 89, 83, 62, 87, 6, 33, 102, 31, 116, 34, 38, 48, 55, 45, 40, 75, 16, 78, 29, 42, 68, 46, 58, 67, 15, 8, 76, 63, 50, 23, 51, 22, 30, 10, 49, 35, 53, 39, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.18", "10 0.42", "11 0.44", "12 0.3", "13 0.06", "14 0.55", "15 -0.14", "16 -0.14", "17 0.57", "2 -0.18", "20 0.27", "22 0.44", "23 -0.15", "24 -0.15", "25 0.27", "26 -0.15", "27 -0.15", "28 0.57", "29 -0.14", "3 -0.19", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "35 0.18", "36 0.06", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.56", "40 -0.15", "41 -0.15", "42 0.19", "48 0.37", "5 -0.57", "59 0.15", "6 -0.57", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.73", "9 -0.81" } }, { 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 { 112, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "6 15 23 24 30 31 35 rings", "6 16 26 27 32 33 37 rings", "6 29 38 39 40 41 42 rings", "6 7 10 11 12 13 17 rings", "6 9 14 18 19 20 21 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }