PC-Compounds ::= { { id { id cid 443958 }, 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 }, element { f, o, o, o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 36 }, aid2 { 14, 11, 21, 13, 21, 17, 60, 22, 31, 35, 34, 35, 10, 11, 16, 20, 12, 15, 37, 13, 22, 14, 19, 38, 15, 39, 17, 18, 40, 41, 17, 42, 43, 44, 24, 27, 28, 23, 45, 46, 47, 48, 49, 25, 26, 31, 24, 50, 51, 32, 29, 52, 53, 30, 54, 55, 56, 57, 58, 33, 59, 30, 61, 62, 63, 64, 65, 66, 34, 67, 34, 68, 36, 69, 70, 71 }, order { single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 14, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 24, bottom 27, below 28, 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, 68, 69, 70, 71 }, conformers { { x { { 21834, 10, -4 }, { -21228, 10, -4 }, { -24051, 10, -4 }, { 14131, 10, -4 }, { -40419, 10, -4 }, { -47467, 10, -4 }, { 68975, 10, -4 }, { -41943, 10, -4 }, { -6496, 10, -4 }, { 3195, 10, -4 }, { -19876, 10, -4 }, { 17761, 10, -4 }, { -1877, 10, -3 }, { 22618, 10, -4 }, { -374, 10, -3 }, { -2019, 10, -4 }, { 12779, 10, -4 }, { 37864, 10, -4 }, { 26678, 10, -4 }, { -704, 10, -3 }, { -2553, 10, -3 }, { -32179, 10, -4 }, { 41426, 10, -4 }, { 45764, 10, -4 }, { -40209, 10, -4 }, { -17493, 10, -4 }, { 40949, 10, -4 }, { 42517, 10, -4 }, { -40316, 10, -4 }, { -26504, 10, -4 }, { -338, 10, -2 }, { 55701, 10, -4 }, { 52392, 10, -4 }, { 59783, 10, -4 }, { -50235, 10, -4 }, { -65052, 10, -4 }, { 3207, 10, -4 }, { 18389, 10, -4 }, { -24181, 10, -4 }, { -1503, 10, -4 }, { -534, 10, -4 }, { -3285, 10, -4 }, { -8191, 10, -4 }, { 15254, 10, -4 }, { 23647, 10, -4 }, { 25335, 10, -4 }, { -11741, 10, -4 }, { -12795, 10, -4 }, { 2824, 10, -4 }, { 43197, 10, -4 }, { 47302, 10, -4 }, { -46886, 10, -4 }, { -43835, 10, -4 }, { -7885, 10, -4 }, { -15527, 10, -4 }, { 51747, 10, -4 }, { 36183, 10, -4 }, { 37752, 10, -4 }, { 37597, 10, -4 }, { 8202, 10, -4 }, { -41724, 10, -4 }, { -4831, 10, -3 }, { -25904, 10, -4 }, { -23876, 10, -4 }, { -29074, 10, -4 }, { -29167, 10, -4 }, { 61011, 10, -4 }, { 55271, 10, -4 }, { -69363, 10, -4 }, { -6955, 10, -3 }, { -67098, 10, -4 } }, y { { -2652, 10, -4 }, { -9275, 10, -4 }, { -26623, 10, -4 }, { 27413, 10, -4 }, { 2063, 10, -4 }, { 19447, 10, -4 }, { -3191, 10, -4 }, { 37239, 10, -4 }, { 4119, 10, -4 }, { -7891, 10, -4 }, { -3505, 10, -4 }, { -3761, 10, -4 }, { -15385, 10, -4 }, { 529, 10, -3 }, { -17309, 10, -4 }, { 1264, 10, -3 }, { 1705, 10, -3 }, { 9176, 10, -4 }, { -16222, 10, -4 }, { 1267, 10, -3 }, { -22756, 10, -4 }, { 4836, 10, -4 }, { -12628, 10, -4 }, { -3838, 10, -4 }, { -2416, 10, -3 }, { -32144, 10, -4 }, { 1838, 10, -3 }, { 16709, 10, -4 }, { -3524, 10, -3 }, { -34456, 10, -4 }, { 16738, 10, -4 }, { -7755, 10, -4 }, { 12853, 10, -4 }, { 366, 10, -4 }, { 30062, 10, -4 }, { 31741, 10, -4 }, { -13175, 10, -4 }, { 1824, 10, -4 }, { -14287, 10, -4 }, { -14305, 10, -4 }, { -27691, 10, -4 }, { 697, 10, -3 }, { 21627, 10, -4 }, { 21418, 10, -4 }, { -21961, 10, -4 }, { -2284, 10, -3 }, { 7336, 10, -4 }, { 21851, 10, -4 }, { 15724, 10, -4 }, { -7485, 10, -4 }, { -21882, 10, -4 }, { -26663, 10, -4 }, { -14861, 10, -4 }, { -27905, 10, -4 }, { -41682, 10, -4 }, { 18837, 10, -4 }, { 14984, 10, -4 }, { 28714, 10, -4 }, { 26138, 10, -4 }, { 34668, 10, -4 }, { -44974, 10, -4 }, { -33916, 10, -4 }, { -25967, 10, -4 }, { -43555, 10, -4 }, { 25432, 10, -4 }, { 14539, 10, -4 }, { -17088, 10, -4 }, { 18804, 10, -4 }, { 22736, 10, -4 }, { 33755, 10, -4 }, { 40215, 10, -4 } }, z { { 10408, 10, -4 }, { 5409, 10, -4 }, { -10183, 10, -4 }, { -7708, 10, -4 }, { -18275, 10, -4 }, { 1927, 10, -4 }, { 22888, 10, -4 }, { 1559, 10, -3 }, { -9254, 10, -4 }, { -10233, 10, -4 }, { -755, 10, -3 }, { -1278, 10, -3 }, { -17138, 10, -4 }, { -931, 10, -4 }, { -20101, 10, -4 }, { 2767, 10, -4 }, { 1894, 10, -4 }, { -2329, 10, -4 }, { -14277, 10, -4 }, { -22205, 10, -4 }, { 3451, 10, -4 }, { -9574, 10, -4 }, { -15636, 10, -4 }, { -4184, 10, -4 }, { 7807, 10, -4 }, { 12503, 10, -4 }, { -14361, 10, -4 }, { 10051, 10, -4 }, { 18291, 10, -4 }, { 24539, 10, -4 }, { -36, 10, -3 }, { 3946, 10, -4 }, { 18191, 10, -4 }, { 1559, 10, -3 }, { 10165, 10, -4 }, { 11663, 10, -4 }, { -573, 10, -4 }, { -22169, 10, -4 }, { -26588, 10, -4 }, { -30399, 10, -4 }, { -18774, 10, -4 }, { 12073, 10, -4 }, { 3625, 10, -4 }, { 11638, 10, -4 }, { -23113, 10, -4 }, { -5618, 10, -4 }, { -30535, 10, -4 }, { -20654, 10, -4 }, { -25747, 10, -4 }, { -25151, 10, -4 }, { -16032, 10, -4 }, { -503, 10, -4 }, { 12353, 10, -4 }, { 15584, 10, -4 }, { 7457, 10, -4 }, { -1631, 10, -3 }, { -23605, 10, -4 }, { -12645, 10, -4 }, { 12344, 10, -4 }, { -5118, 10, -4 }, { 13441, 10, -4 }, { 25637, 10, -4 }, { 31451, 10, -4 }, { 30006, 10, -4 }, { -5014, 10, -4 }, { 9301, 10, -4 }, { 2396, 10, -4 }, { 26779, 10, -4 }, { 16108, 10, -4 }, { 191, 10, -3 }, { 18269, 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 "0006C63600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188716, 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 { 66772, 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 { "10074138 170 18333455339787189985", "10319926 262 18409733958811597526", "10906281 52 18271535203759696044", "11405975 8 18334573560113256340", "11443803 9 17987219076988188341", "11578080 2 16271054104203531713", 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 3 11 13 21 rings", "5 21 25 26 29 30 rings", "5 9 10 11 13 15 rings", "6 12 14 18 19 23 24 rings", "6 18 24 28 32 33 34 rings", "6 9 10 12 14 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }