PC-Compounds ::= { { id { id cid 46499176 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 23, 31, 17, 27, 30, 20, 8, 17, 36, 16, 20, 42, 8, 9, 32, 33, 34, 35, 13, 14, 12, 15, 24, 15, 18, 20, 19, 25, 21, 37, 22, 38, 39, 17, 26, 19, 40, 41, 23, 43, 23, 44, 45, 46, 47, 48, 49, 50, 27, 51, 28, 29, 52, 30, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 6, lbottom 17, right 26, rtop 27, rbottom 51, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 47183, 10, -4 }, { -14719, 10, -4 }, { -4058, 10, -3 }, { 4537, 10, -4 }, { -8975, 10, -4 }, { -16233, 10, -4 }, { 10157, 10, -4 }, { -1061, 10, -4 }, { 20026, 10, -4 }, { 18253, 10, -4 }, { 2514, 10, -4 }, { 12705, 10, -4 }, { 17964, 10, -4 }, { 31213, 10, -4 }, { 13156, 10, -4 }, { -22767, 10, -4 }, { -15219, 10, -4 }, { -3032, 10, -4 }, { 2063, 10, -4 }, { -2913, 10, -4 }, { 2709, 10, -3 }, { 4034, 10, -3 }, { 38278, 10, -4 }, { 29657, 10, -4 }, { 18001, 10, -4 }, { -35679, 10, -4 }, { -44725, 10, -4 }, { -58023, 10, -4 }, { -62323, 10, -4 }, { -51347, 10, -4 }, { 44461, 10, -4 }, { 1544, 10, -3 }, { 5917, 10, -4 }, { -7886, 10, -4 }, { 301, 10, -3 }, { -10563, 10, -4 }, { 9307, 10, -4 }, { 32914, 10, -4 }, { 17471, 10, -4 }, { -11084, 10, -4 }, { -2321, 10, -4 }, { -21726, 10, -4 }, { 24871, 10, -4 }, { 49032, 10, -4 }, { 38347, 10, -4 }, { 26808, 10, -4 }, { 32811, 10, -4 }, { 17004, 10, -4 }, { 28523, 10, -4 }, { 12544, 10, -4 }, { -40083, 10, -4 }, { -63953, 10, -4 }, { -72187, 10, -4 }, { -49644, 10, -4 }, { 44617, 10, -4 }, { 35134, 10, -4 }, { 52541, 10, -4 } }, y { { 1119, 10, -4 }, { 23907, 10, -4 }, { -10484, 10, -4 }, { 4976, 10, -4 }, { 29651, 10, -4 }, { -1704, 10, -4 }, { 43817, 10, -4 }, { 41269, 10, -4 }, { 3243, 10, -3 }, { -3478, 10, -3 }, { -17164, 10, -4 }, { -42644, 10, -4 }, { 22049, 10, -4 }, { 32288, 10, -4 }, { -22041, 10, -4 }, { 10199, 10, -4 }, { 21848, 10, -4 }, { -25027, 10, -4 }, { -37768, 10, -4 }, { -3587, 10, -4 }, { 11527, 10, -4 }, { 21766, 10, -4 }, { 11386, 10, -4 }, { -39782, 10, -4 }, { -56309, 10, -4 }, { 12163, 10, -4 }, { 2116, 10, -4 }, { 3693, 10, -4 }, { -8735, 10, -4 }, { -17021, 10, -4 }, { -916, 10, -3 }, { 53047, 10, -4 }, { 45617, 10, -4 }, { 49834, 10, -4 }, { 40066, 10, -4 }, { 27608, 10, -4 }, { 22046, 10, -4 }, { 40308, 10, -4 }, { -15937, 10, -4 }, { -21504, 10, -4 }, { -43734, 10, -4 }, { -9482, 10, -4 }, { 3787, 10, -4 }, { 21707, 10, -4 }, { -41887, 10, -4 }, { -48855, 10, -4 }, { -32413, 10, -4 }, { -62765, 10, -4 }, { -55815, 10, -4 }, { -61132, 10, -4 }, { 21979, 10, -4 }, { 12641, 10, -4 }, { -11331, 10, -4 }, { -27293, 10, -4 }, { -5302, 10, -4 }, { -14419, 10, -4 }, { -16507, 10, -4 } }, z { { 7781, 10, -4 }, { -23652, 10, -4 }, { 6058, 10, -4 }, { -12346, 10, -4 }, { -1963, 10, -4 }, { -4294, 10, -4 }, { 4716, 10, -4 }, { -5322, 10, -4 }, { 5528, 10, -4 }, { -10056, 10, -4 }, { -4983, 10, -4 }, { 42, 10, -4 }, { 14614, 10, -4 }, { -2803, 10, -4 }, { -12569, 10, -4 }, { -5882, 10, -4 }, { -11543, 10, -4 }, { 5116, 10, -4 }, { 7627, 10, -4 }, { -7643, 10, -4 }, { 15369, 10, -4 }, { -2045, 10, -4 }, { 7039, 10, -4 }, { -18303, 10, -4 }, { 2923, 10, -4 }, { -2678, 10, -4 }, { 3099, 10, -4 }, { 6246, 10, -4 }, { 11477, 10, -4 }, { 11151, 10, -4 }, { 17296, 10, -4 }, { 2015, 10, -4 }, { 14682, 10, -4 }, { -5507, 10, -4 }, { -15427, 10, -4 }, { 7864, 10, -4 }, { 21184, 10, -4 }, { -9936, 10, -4 }, { -20467, 10, -4 }, { 11493, 10, -4 }, { 15583, 10, -4 }, { -791, 10, -4 }, { 22637, 10, -4 }, { -8564, 10, -4 }, { -11984, 10, -4 }, { -23727, 10, -4 }, { -25772, 10, -4 }, { -5863, 10, -4 }, { 5909, 10, -4 }, { 11108, 10, -4 }, { -4344, 10, -4 }, { 4963, 10, -4 }, { 15038, 10, -4 }, { 14026, 10, -4 }, { 27545, 10, -4 }, { 1498, 10, -3 }, { 16518, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5856800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87053, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45674, 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 { "11115154 58 16187738907337018487", "11513181 2 17696200574764705310", "11756154 5 18334844001677570042", "11763715 3 15719952406463359805", "12788726 201 17401209972187488967", "13692114 37 17763192732241330215", "14114211 80 18197234730824161996", "150020 26 18195503953397917456", "15775530 1 18044643218905507725", "15815584 197 18124860279969419430", "16728300 4 17751892797611941554", "17818456 19 17185599564164398871", "20028762 73 18127406985175193639", "20101258 96 17836944299412370971", "20739085 24 18335143149965428197", "22956985 138 18262799553670111779", "23559900 14 18116719504577602711", "392239 28 18412832404153305243", "42626532 9 17402896618044865307", "469060 322 16469253942938325889", "79837 15 17764032763124110131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 966, 10, -2 }, { 739, 10, -2 }, { 153, 10, -2 }, { 1381, 10, -2 }, { 488, 10, -2 }, { -23, 10, -2 }, { 18, 10, -2 }, { 457, 10, -2 }, { -732, 10, -2 }, { -93, 10, -2 }, { -52, 10, -2 }, { 12, 10, -2 }, { 213, 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 { 1294359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 205, 86, 126, 121, 179, 94, 169, 171, 162, 207, 144, 200, 141, 199, 181, 203, 11, 208, 111, 73, 201, 177, 198, 132, 96, 143, 197, 176, 173, 175, 140, 110, 59, 54, 159, 63, 78, 7, 102, 145, 188, 120, 52, 210, 30, 154, 95, 109, 28, 62, 35, 25, 160, 192, 190, 122, 128, 85, 117, 119, 168, 184, 70, 71, 138, 80, 158, 148, 32, 186, 125, 65, 75, 174, 64, 163, 202, 101, 104, 206, 112, 129, 33, 150, 183, 15, 49, 180, 74, 165, 51, 153, 123, 57, 135, 116, 47, 100, 170, 46, 21, 89, 194, 108, 107, 146, 139, 84, 69, 88, 157, 185, 137, 6, 131, 60, 196, 118, 127, 77, 97, 189, 98, 37, 14, 209, 83, 204, 79, 76, 178, 142, 56, 58, 166, 4, 134, 113, 114, 115, 44, 39, 10, 195, 38, 172, 8, 68, 191, 161, 40, 53, 48, 124, 5, 61, 67, 99, 164, 187, 82, 9, 167, 147, 156, 81, 45, 27, 103, 92, 12, 136, 152, 34, 130, 149, 41, 66, 50, 151, 105, 106, 3, 155, 55, 93, 31, 193, 87, 91, 2, 29, 23, 24, 72, 16, 26, 22, 20, 18, 17, 90, 182, 43, 36, 13, 19, 133, 42 } } } } }, 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 -0.36", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.12", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.08", "24 0.14", "25 0.14", "26 -0.11", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "31 0.28", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 15 18 19 rings", "6 9 13 14 21 22 23 rings" } } }, count { heavy-atom 31, 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 10 } } }