PC-Compounds ::= { { id { id cid 56642947 }, 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 }, element { br, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28 }, aid2 { 25, 29, 9, 11, 30, 48, 30, 17, 29, 45, 8, 23, 29, 47, 10, 31, 32, 13, 14, 12, 15, 16, 23, 20, 33, 21, 34, 18, 35, 19, 36, 22, 26, 19, 37, 38, 25, 39, 25, 40, 24, 41, 42, 27, 30, 28, 43, 28, 44, 46 }, order { single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 23, rtop 12, rbottom 42, 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, 46, 47, 48 }, conformers { { x { { -34765, 10, -4 }, { -13274, 10, -4 }, { 26544, 10, -4 }, { -51623, 10, -4 }, { -63867, 10, -4 }, { -6367, 10, -4 }, { 18848, 10, -4 }, { 9988, 10, -4 }, { 23911, 10, -4 }, { 9667, 10, -4 }, { 39244, 10, -4 }, { 41773, 10, -4 }, { 6487, 10, -4 }, { -398, 10, -4 }, { 49784, 10, -4 }, { 54846, 10, -4 }, { -17866, 10, -4 }, { 62857, 10, -4 }, { 65388, 10, -4 }, { -6757, 10, -4 }, { -13642, 10, -4 }, { -29518, 10, -4 }, { 30787, 10, -4 }, { -4101, 10, -3 }, { -16821, 10, -4 }, { -17707, 10, -4 }, { -4085, 10, -3 }, { -29199, 10, -4 }, { -3299, 10, -4 }, { -53164, 10, -4 }, { 25657, 10, -4 }, { 30633, 10, -4 }, { 14237, 10, -4 }, { 1949, 10, -4 }, { 47963, 10, -4 }, { 56964, 10, -4 }, { 71063, 10, -4 }, { 75566, 10, -4 }, { -9068, 10, -4 }, { -21366, 10, -4 }, { -29682, 10, -4 }, { 33465, 10, -4 }, { -8696, 10, -4 }, { -49693, 10, -4 }, { 1866, 10, -4 }, { -29068, 10, -4 }, { 13331, 10, -4 }, { -59873, 10, -4 } }, y { { -23732, 10, -4 }, { 34248, 10, -4 }, { -7941, 10, -4 }, { 11186, 10, -4 }, { -41, 10, -3 }, { 17479, 10, -4 }, { 16068, 10, -4 }, { 23491, 10, -4 }, { -21011, 10, -4 }, { -2168, 10, -3 }, { -3201, 10, -4 }, { 8455, 10, -4 }, { -1842, 10, -3 }, { -25553, 10, -4 }, { -10174, 10, -4 }, { 13139, 10, -4 }, { 11249, 10, -4 }, { -5491, 10, -4 }, { 6164, 10, -4 }, { -19032, 10, -4 }, { -26161, 10, -4 }, { 11138, 10, -4 }, { 15974, 10, -4 }, { 4905, 10, -4 }, { -22901, 10, -4 }, { 5124, 10, -4 }, { -1219, 10, -4 }, { -1112, 10, -4 }, { 24624, 10, -4 }, { 4793, 10, -4 }, { -28358, 10, -4 }, { -23527, 10, -4 }, { -15348, 10, -4 }, { -28084, 10, -4 }, { -1922, 10, -3 }, { 22215, 10, -4 }, { -10908, 10, -4 }, { 9812, 10, -4 }, { -1644, 10, -3 }, { -29192, 10, -4 }, { 15279, 10, -4 }, { 21938, 10, -4 }, { 5119, 10, -4 }, { -6138, 10, -4 }, { 15638, 10, -4 }, { -5892, 10, -4 }, { 28254, 10, -4 }, { 1105, 10, -3 } }, z { { -17955, 10, -4 }, { -16184, 10, -4 }, { 6318, 10, -4 }, { -12897, 10, -4 }, { 2344, 10, -4 }, { 4948, 10, -4 }, { -3679, 10, -4 }, { -10753, 10, -4 }, { 1257, 10, -4 }, { -3413, 10, -4 }, { 4903, 10, -4 }, { -233, 10, -3 }, { -16599, 10, -4 }, { 5435, 10, -4 }, { 10806, 10, -4 }, { -3659, 10, -4 }, { 9812, 10, -4 }, { 9476, 10, -4 }, { 2242, 10, -4 }, { -20934, 10, -4 }, { 11, 10, -2 }, { 2144, 10, -4 }, { -8644, 10, -4 }, { 7007, 10, -4 }, { -12086, 10, -4 }, { 22345, 10, -4 }, { 1954, 10, -3 }, { 27206, 10, -4 }, { -6774, 10, -4 }, { -976, 10, -4 }, { 9211, 10, -4 }, { -7061, 10, -4 }, { -23571, 10, -4 }, { 1574, 10, -3 }, { 16543, 10, -4 }, { -9253, 10, -4 }, { 14089, 10, -4 }, { 1213, 10, -4 }, { -31234, 10, -4 }, { 812, 10, -3 }, { -781, 10, -3 }, { -17567, 10, -4 }, { 28426, 10, -4 }, { 23505, 10, -4 }, { 10655, 10, -4 }, { 36957, 10, -4 }, { -19073, 10, -4 }, { -18204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016427, 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 { 61002, 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 17556869027259579073", "12156800 1 17472921429946521505", "12422481 6 18341335492321076946", "12597179 24 17753600248607085077", "12633257 1 18060143163123922200", "13402501 40 18114181912796746569", "13947920 75 17275097349216094551", "14068700 675 17701528735414792703", "14117953 113 18410294666311978053", "14394314 77 18339079392665529260", "14464042 87 18128813230018124270", "14705955 166 16370713795332742709", "14840074 17 18410862065798756940", "15297060 5 17346884451089650619", "17492 54 18130493164148494191", "18336668 15 18271238422141722431", "20261772 1 18410015434046439880", "21796203 349 17973200393380413856", "21857420 4 13522009773657772410", "463206 1 18340487871945683337", "469060 322 18262784255301999958", "6287921 2 17271469910502022663", "6438718 38 18059294365990728102", "7064713 232 18131079203286774256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59463, 10, -2 }, { 1278, 10, -2 }, { 344, 10, -2 }, { 201, 10, -2 }, { 1002, 10, -2 }, { 1, 10, -2 }, { -46, 10, -2 }, { -209, 10, -2 }, { -293, 10, -2 }, { -104, 10, -2 }, { 203, 10, -2 }, { -208, 10, -2 }, { 12, 10, -2 }, { -125, 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 { 1252832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 168, 167, 143, 37, 27, 164, 119, 62, 36, 158, 173, 133, 124, 117, 166, 96, 121, 163, 136, 88, 55, 178, 66, 125, 175, 91, 181, 57, 129, 31, 102, 159, 141, 105, 99, 127, 131, 171, 177, 165, 48, 190, 74, 41, 172, 73, 56, 185, 60, 103, 40, 182, 63, 134, 100, 61, 145, 146, 138, 108, 126, 67, 35, 110, 19, 161, 2, 150, 43, 13, 152, 80, 64, 132, 116, 154, 86, 54, 106, 70, 157, 89, 128, 179, 191, 169, 109, 104, 22, 122, 155, 142, 184, 187, 130, 50, 189, 21, 42, 183, 6, 115, 151, 16, 140, 97, 58, 192, 81, 98, 188, 137, 114, 162, 79, 156, 101, 29, 53, 85, 186, 148, 77, 32, 123, 68, 118, 10, 107, 113, 25, 193, 20, 71, 75, 95, 34, 24, 33, 120, 51, 78, 153, 93, 26, 47, 147, 90, 69, 59, 149, 39, 92, 30, 28, 176, 94, 15, 4, 11, 14, 174, 76, 23, 83, 87, 38, 139, 49, 7, 52, 9, 170, 144, 46, 135, 3, 82, 180, 8, 112, 5, 72, 111, 160, 44, 12, 84, 18, 17, 65, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.11", "10 -0.14", "11 0.08", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.3", "24 0.09", "25 0.11", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.5", "3 -0.36", "30 0.63", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.06", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.37", "48 0.5", "5 -0.57", "6 -0.55", "7 -0.51", "8 -0.37", "9 0.42" } }, { 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 { 9, 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "3 4 5 30 anion", "6 10 13 14 20 21 25 rings", "6 11 12 15 16 18 19 rings", "6 17 22 24 26 27 28 rings" } } }, count { heavy-atom 30, 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 3 } } }