PC-Compounds ::= { { id { id cid 3796606 }, 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 { s, s, 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, 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, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 9, 30, 30, 34, 17, 20, 10, 11, 14, 12, 13, 15, 16, 45, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 17, 18, 43, 44, 20, 19, 22, 23, 21, 24, 21, 25, 28, 46, 29, 47, 26, 48, 27, 49, 27, 50, 51, 31, 52, 31, 53, 32, 54, 33, 55, 34, 56, 57 }, order { double, double, single, single, single, single, double, double, 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, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 8216, 10, -4 }, { -14659, 10, -4 }, { 25234, 10, -4 }, { 36805, 10, -4 }, { 10652, 10, -4 }, { 14694, 10, -4 }, { 4494, 10, -4 }, { -22846, 10, -4 }, { 10299, 10, -4 }, { 1057, 10, -4 }, { -5865, 10, -4 }, { -12401, 10, -4 }, { -19173, 10, -4 }, { 17041, 10, -4 }, { -35748, 10, -4 }, { 20538, 10, -4 }, { 27825, 10, -4 }, { -46674, 10, -4 }, { 41758, 10, -4 }, { 34285, 10, -4 }, { 44885, 10, -4 }, { -53997, 10, -4 }, { -49266, 10, -4 }, { 51937, 10, -4 }, { 58135, 10, -4 }, { 65139, 10, -4 }, { 68233, 10, -4 }, { -64118, 10, -4 }, { -59387, 10, -4 }, { -9276, 10, -4 }, { -66812, 10, -4 }, { -1894, 10, -3 }, { -31484, 10, -4 }, { -30582, 10, -4 }, { 566, 10, -4 }, { 8696, 10, -4 }, { -3163, 10, -4 }, { -6895, 10, -4 }, { -11397, 10, -4 }, { -15088, 10, -4 }, { -26311, 10, -4 }, { -18608, 10, -4 }, { -38518, 10, -4 }, { -35227, 10, -4 }, { 1602, 10, -4 }, { -51967, 10, -4 }, { -43691, 10, -4 }, { 49803, 10, -4 }, { 60785, 10, -4 }, { 73013, 10, -4 }, { 78514, 10, -4 }, { -69897, 10, -4 }, { -61509, 10, -4 }, { -74697, 10, -4 }, { -17385, 10, -4 }, { -40707, 10, -4 }, { -38514, 10, -4 } }, y { { 26335, 10, -4 }, { 36716, 10, -4 }, { -30003, 10, -4 }, { 20958, 10, -4 }, { 2253, 10, -3 }, { 3786, 10, -3 }, { -14067, 10, -4 }, { -19841, 10, -4 }, { 12896, 10, -4 }, { -25272, 10, -4 }, { -10344, 10, -4 }, { -227, 10, -2 }, { -8091, 10, -4 }, { -8717, 10, -4 }, { -17759, 10, -4 }, { 392, 10, -3 }, { -18294, 10, -4 }, { -14806, 10, -4 }, { -13421, 10, -4 }, { 9265, 10, -4 }, { -148, 10, -4 }, { -25278, 10, -4 }, { -1655, 10, -4 }, { -22276, 10, -4 }, { 4298, 10, -4 }, { -17825, 10, -4 }, { -4562, 10, -4 }, { -22545, 10, -4 }, { 1078, 10, -4 }, { 30288, 10, -4 }, { -9368, 10, -4 }, { 29105, 10, -4 }, { 33657, 10, -4 }, { 38067, 10, -4 }, { -34513, 10, -4 }, { -26719, 10, -4 }, { -133, 10, -3 }, { -18401, 10, -4 }, { -14343, 10, -4 }, { -31605, 10, -4 }, { -6238, 10, -4 }, { 894, 10, -4 }, { -26729, 10, -4 }, { -9612, 10, -4 }, { 8237, 10, -4 }, { -3558, 10, -3 }, { 6589, 10, -4 }, { -3267, 10, -3 }, { 14595, 10, -4 }, { -24712, 10, -4 }, { -1119, 10, -4 }, { -30678, 10, -4 }, { 11342, 10, -4 }, { -7239, 10, -4 }, { 25196, 10, -4 }, { 33676, 10, -4 }, { 42007, 10, -4 } }, z { { 1864, 10, -4 }, { -13078, 10, -4 }, { 4818, 10, -4 }, { -6535, 10, -4 }, { 15644, 10, -4 }, { -4095, 10, -4 }, { -2182, 10, -4 }, { -779, 10, -3 }, { -8363, 10, -4 }, { -10929, 10, -4 }, { 7443, 10, -4 }, { -17733, 10, -4 }, { 242, 10, -4 }, { -1804, 10, -4 }, { -14347, 10, -4 }, { -4554, 10, -4 }, { 2205, 10, -4 }, { -4417, 10, -4 }, { 3002, 10, -4 }, { -3904, 10, -4 }, { 66, 10, -4 }, { 999, 10, -4 }, { -817, 10, -4 }, { 6767, 10, -4 }, { 88, 10, -3 }, { 7573, 10, -4 }, { 4635, 10, -4 }, { 10201, 10, -4 }, { 8386, 10, -4 }, { 1683, 10, -4 }, { 13894, 10, -4 }, { 11083, 10, -4 }, { 6091, 10, -4 }, { -6928, 10, -4 }, { -5034, 10, -4 }, { -18672, 10, -4 }, { 13043, 10, -4 }, { 14827, 10, -4 }, { -24792, 10, -4 }, { -23541, 10, -4 }, { 831, 10, -3 }, { -6017, 10, -4 }, { -20046, 10, -4 }, { -21709, 10, -4 }, { -1125, 10, -3 }, { -1791, 10, -4 }, { -5161, 10, -4 }, { 9114, 10, -4 }, { -1365, 10, -4 }, { 10496, 10, -4 }, { 5269, 10, -4 }, { 14493, 10, -4 }, { 11231, 10, -4 }, { 21054, 10, -4 }, { 21052, 10, -4 }, { 11754, 10, -4 }, { -13123, 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 "0039EE7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967302, 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 { 60942, 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 { "10190108 129 18335996280530174402", "10675989 125 17976260459010928020", "10688039 33 18259705614318017853", "10939801 23 18270120240191254016", "11421498 54 18334288756046892107", "11578080 2 17773853416626743216", "12107698 1 18334013886739886171", "12166972 35 17822295720543325605", "12236239 1 18201717392491687502", "12293681 4 18334300889635419227", "12422481 6 18200046049254972473", "13140716 1 18051127287670849806", "13560911 23 18410292562780732259", "13590594 115 18409725175292026501", "14028597 1 17676754414816122650", "14394314 77 18342742970025863673", "14849402 71 18191310574641674148", "15021287 119 18341890848804383583", "15274700 232 16973930918492019310", "15276724 80 18341045294176130556", "15484559 13 14816406126647626374", "16993438 75 18190738636144979421", "21133410 90 17489296491432994185", "21236236 1 18340199687881961772", "24771293 8 18057027229154563040", "25223398 141 18340199704788024632", "350125 39 18412543197866488536", "44880168 125 17489873713124611030", "469060 322 17241048686797581157", "5104073 3 18266161856908342906", "6009941 240 17603584098369033479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66898, 10, -2 }, { 1528, 10, -2 }, { 501, 10, -2 }, { 122, 10, -2 }, { 164, 10, -2 }, { 481, 10, -2 }, { -13, 10, -2 }, { -105, 10, -1 }, { 527, 10, -2 }, { -343, 10, -2 }, { -59, 10, -2 }, { -97, 10, -2 }, { -9, 10, -2 }, { -52, 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 { 1444717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 85, 102, 38, 111, 27, 20, 120, 12, 103, 66, 77, 32, 104, 23, 114, 82, 28, 45, 123, 48, 81, 122, 19, 76, 55, 107, 73, 56, 64, 21, 90, 26, 60, 95, 69, 70, 99, 119, 42, 86, 30, 35, 110, 116, 83, 8, 109, 2, 40, 118, 41, 62, 87, 49, 4, 74, 24, 50, 61, 63, 65, 72, 13, 108, 11, 39, 22, 6, 124, 96, 25, 94, 98, 97, 58, 80, 52, 88, 46, 7, 75, 92, 51, 16, 44, 112, 3, 89, 121, 79, 36, 33, 93, 78, 84, 9, 91, 34, 14, 43, 17, 31, 53, 125, 68, 57, 15, 10, 71, 117, 113, 115, 18, 5, 54, 59, 106, 105, 29, 67, 37, 101, 47 } } } } }, 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 1.5", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.11", "15 0.41", "16 0.21", "17 0.47", "18 -0.14", "19 0.09", "2 -0.08", "20 0.47", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.02", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.11", "4 -0.57", "45 0.42", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.65", "7 -0.84", "8 -0.81", "9 -0.75" } }, { 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 { 72, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "5 2 30 32 33 34 rings", "6 14 16 17 19 20 21 rings", "6 18 22 23 28 29 31 rings", "6 19 21 24 25 26 27 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 34, 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 3 } } }