PC-Compounds ::= { { id { id cid 52918508 }, 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 }, element { f, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 30, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 35 }, aid2 { 33, 12, 14, 34, 35, 29, 9, 12, 13, 11, 12, 14, 28, 29, 56, 10, 16, 14, 18, 15, 36, 37, 17, 38, 39, 20, 21, 19, 40, 24, 25, 22, 41, 22, 42, 26, 43, 27, 44, 45, 26, 27, 29, 31, 46, 32, 47, 48, 49, 30, 50, 51, 34, 52, 53, 33, 54, 33, 55, 57, 58, 59, 60, 61 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3774, 10, -4 }, { 14297, 10, -4 }, { 24269, 10, -4 }, { -57544, 10, -4 }, { -54141, 10, -4 }, { 29289, 10, -4 }, { 18816, 10, -4 }, { -47582, 10, -4 }, { 36392, 10, -4 }, { 34676, 10, -4 }, { 9363, 10, -4 }, { 20374, 10, -4 }, { 31357, 10, -4 }, { 25532, 10, -4 }, { -4875, 10, -4 }, { 45242, 10, -4 }, { 24, 10, -1 }, { 41588, 10, -4 }, { 5213, 10, -3 }, { -9182, 10, -4 }, { -13798, 10, -4 }, { 50303, 10, -4 }, { -31333, 10, -4 }, { 10126, 10, -4 }, { 31042, 10, -4 }, { -2241, 10, -3 }, { -27027, 10, -4 }, { -6069, 10, -3 }, { -45123, 10, -4 }, { -63761, 10, -4 }, { 3294, 10, -4 }, { 24212, 10, -4 }, { 10336, 10, -4 }, { -54007, 10, -4 }, { -4894, 10, -3 }, { 11033, 10, -4 }, { 1124, 10, -3 }, { 42103, 10, -4 }, { 2771, 10, -3 }, { 47576, 10, -4 }, { 40307, 10, -4 }, { 59003, 10, -4 }, { -2437, 10, -4 }, { -10589, 10, -4 }, { 55665, 10, -4 }, { 4439, 10, -4 }, { 41816, 10, -4 }, { -25418, 10, -4 }, { -33808, 10, -4 }, { -68215, 10, -4 }, { -61019, 10, -4 }, { -73967, 10, -4 }, { -63603, 10, -4 }, { -751, 10, -3 }, { 29684, 10, -4 }, { -39873, 10, -4 }, { -43751, 10, -4 }, { -54478, 10, -4 }, { -38597, 10, -4 }, { -49628, 10, -4 }, { -52101, 10, -4 } }, y { { -54892, 10, -4 }, { 1087, 10, -3 }, { 34787, 10, -4 }, { -32205, 10, -4 }, { 21091, 10, -4 }, { 1836, 10, -4 }, { 22871, 10, -4 }, { 9156, 10, -4 }, { 287, 10, -3 }, { 14091, 10, -4 }, { 33208, 10, -4 }, { 11768, 10, -4 }, { -9989, 10, -4 }, { 24857, 10, -4 }, { 29081, 10, -4 }, { -7152, 10, -4 }, { -21962, 10, -4 }, { 15324, 10, -4 }, { -5945, 10, -4 }, { 25984, 10, -4 }, { 28347, 10, -4 }, { 5293, 10, -4 }, { 21414, 10, -4 }, { -21576, 10, -4 }, { -33475, 10, -4 }, { 22152, 10, -4 }, { 24513, 10, -4 }, { 415, 10, -3 }, { 17408, 10, -4 }, { -9227, 10, -4 }, { -32701, 10, -4 }, { -446, 10, -2 }, { -44213, 10, -4 }, { -20203, 10, -4 }, { -42932, 10, -4 }, { 3526, 10, -3 }, { 42637, 10, -4 }, { -1179, 10, -3 }, { -8091, 10, -4 }, { -15932, 10, -4 }, { 24032, 10, -4 }, { -13754, 10, -4 }, { 26639, 10, -4 }, { 30717, 10, -4 }, { 6262, 10, -4 }, { -12744, 10, -4 }, { -34089, 10, -4 }, { 20152, 10, -4 }, { 23956, 10, -4 }, { 11535, 10, -4 }, { 3207, 10, -4 }, { -12326, 10, -4 }, { -8174, 10, -4 }, { -32408, 10, -4 }, { -53586, 10, -4 }, { 5857, 10, -4 }, { -17477, 10, -4 }, { -21791, 10, -4 }, { -40638, 10, -4 }, { -44988, 10, -4 }, { -51854, 10, -4 } }, z { { 1797, 10, -4 }, { -24816, 10, -4 }, { 13778, 10, -4 }, { 4687, 10, -4 }, { -8284, 10, -4 }, { -9671, 10, -4 }, { -5499, 10, -4 }, { 10483, 10, -4 }, { 2649, 10, -4 }, { 10768, 10, -4 }, { -964, 10, -3 }, { -14086, 10, -4 }, { -1803, 10, -3 }, { 6646, 10, -4 }, { -7263, 10, -4 }, { 7011, 10, -4 }, { -12744, 10, -4 }, { 22925, 10, -4 }, { 1911, 10, -3 }, { 5638, 10, -4 }, { -1796, 10, -3 }, { 27067, 10, -4 }, { -2855, 10, -4 }, { -1136, 10, -3 }, { -9217, 10, -4 }, { 7842, 10, -4 }, { -15755, 10, -4 }, { 13953, 10, -4 }, { -552, 10, -4 }, { 7355, 10, -4 }, { -6449, 10, -4 }, { -4308, 10, -4 }, { -2924, 10, -4 }, { 11434, 10, -4 }, { 8269, 10, -4 }, { -2029, 10, -3 }, { -4373, 10, -4 }, { -19281, 10, -4 }, { -28204, 10, -4 }, { 1166, 10, -4 }, { 29301, 10, -4 }, { 22235, 10, -4 }, { 14123, 10, -4 }, { -28068, 10, -4 }, { 36459, 10, -4 }, { -14114, 10, -4 }, { -10463, 10, -4 }, { 18084, 10, -4 }, { -24231, 10, -4 }, { 10986, 10, -4 }, { 24859, 10, -4 }, { 9915, 10, -4 }, { -3568, 10, -4 }, { -5381, 10, -4 }, { -1614, 10, -4 }, { 1619, 10, -3 }, { 87, 10, -2 }, { 22271, 10, -4 }, { 5524, 10, -4 }, { 18995, 10, -4 }, { 2799, 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 "032778EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913302, 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 { 45698, 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 { "10794284 68 17756994772542672760", "10864689 126 17975699390320902991", "11070050 100 17774141466897593136", "11443803 9 17823722887865411276", "12422481 6 18413106195238428771", "12758862 65 17701826483848963214", "13561361 72 18409730685793317003", "14040221 275 18198032908121562266", "17909252 39 17907020577834523922", "19315092 285 17628900258270694425", "19611394 137 17619336616498187746", "20764821 26 18265342883516686767", "20775530 9 17689166607881210845", "23572383 38 18336259034213784125", "24941158 1 16557932046725145390", "354706 109 18121481476747757609", "373842 8 18266462186591574443", "392239 28 17774985887169084992", "437795 96 18408601457877728427", "44426695 316 17483704533690996339", "50080093 196 18124874814323898063", "50742298 180 17898853723644860731", "59444896 2 17461726388165054860", "6176135 31 18411427237062628091", "86090 222 18339649944705056098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67459, 10, -2 }, { 132, 10, -1 }, { 686, 10, -2 }, { 209, 10, -2 }, { 192, 10, -1 }, { 86, 10, -1 }, { 3, 10, -1 }, { 389, 10, -2 }, { 824, 10, -2 }, { 163, 10, -2 }, { -93, 10, -2 }, { -208, 10, -2 }, { -87, 10, -2 }, { 35, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1457567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 225, 52, 218, 88, 165, 168, 192, 76, 133, 112, 98, 203, 187, 143, 155, 77, 217, 106, 177, 84, 73, 205, 181, 129, 226, 17, 173, 115, 140, 220, 167, 131, 193, 156, 176, 117, 158, 219, 150, 208, 104, 30, 162, 196, 211, 163, 24, 135, 110, 101, 96, 153, 45, 198, 200, 33, 171, 138, 179, 174, 172, 91, 94, 197, 147, 213, 99, 51, 109, 40, 201, 223, 58, 183, 132, 169, 97, 214, 15, 186, 146, 130, 195, 61, 89, 180, 221, 107, 71, 141, 157, 184, 113, 145, 149, 209, 38, 127, 199, 9, 161, 151, 128, 148, 34, 215, 206, 87, 124, 62, 13, 137, 125, 80, 85, 93, 54, 189, 7, 202, 182, 44, 160, 57, 134, 70, 32, 216, 102, 120, 170, 108, 66, 14, 69, 81, 50, 74, 126, 144, 136, 191, 105, 42, 60, 20, 29, 175, 114, 65, 86, 111, 178, 22, 35, 43, 116, 47, 95, 90, 78, 103, 164, 49, 67, 121, 72, 210, 185, 204, 154, 2, 12, 53, 75, 3, 123, 212, 100, 139, 194, 224, 82, 55, 19, 25, 79, 68, 48, 36, 46, 28, 5, 159, 166, 41, 227, 64, 119, 21, 4, 207, 37, 27, 31, 92, 142, 118, 63, 18, 11, 222, 190, 83, 39, 59, 10, 16, 152, 8, 6, 188, 56, 122, 23, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.19", "10 0.09", "11 0.44", "12 0.69", "13 0.44", "14 0.54", "15 -0.14", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.54", "3 -0.57", "31 -0.15", "32 -0.15", "33 0.19", "34 0.28", "35 0.28", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "54 0.15", "55 0.15", "56 0.37", "6 -0.48", "7 -0.42", "8 -0.73", "9 0.12" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "6 15 20 21 23 26 27 rings", "6 17 24 25 31 32 33 rings", "6 6 7 9 10 12 14 rings", "6 9 10 16 18 19 22 rings" } } }, count { heavy-atom 35, 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 2 } } }