PC-Compounds ::= { { id { id cid 57483616 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 8, 9, 10, 19, 17, 17, 17, 19, 19, 19, 13, 13, 14, 15, 13, 16, 18, 17, 20, 21, 16, 22, 23, 24, 25, 26 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 1727, 10, -3 }, { -13141, 10, -4 }, { -27156, 10, -4 }, { -34018, 10, -4 }, { 33203, 10, -4 }, { 24721, 10, -4 }, { 40514, 10, -4 }, { 5554, 10, -4 }, { 13817, 10, -4 }, { 21776, 10, -4 }, { -17014, 10, -4 }, { -611, 10, -3 }, { -537, 10, -3 }, { -20338, 10, -4 }, { -2533, 10, -3 }, { -18425, 10, -4 }, { -23779, 10, -4 }, { 4452, 10, -4 }, { 29373, 10, -4 }, { -11955, 10, -4 }, { -28852, 10, -4 }, { -35131, 10, -4 }, { -20574, 10, -4 }, { 134, 10, -4 }, { 10616, 10, -4 }, { 10629, 10, -4 } }, y { { 743, 10, -4 }, { 18089, 10, -4 }, { 2887, 10, -3 }, { 11901, 10, -4 }, { -2897, 10, -4 }, { 17159, 10, -4 }, { 10938, 10, -4 }, { -1323, 10, -4 }, { 11644, 10, -4 }, { -12131, 10, -4 }, { -6109, 10, -4 }, { -22686, 10, -4 }, { -9666, 10, -4 }, { 7202, 10, -4 }, { -17032, 10, -4 }, { -2753, 10, -3 }, { 16603, 10, -4 }, { -30484, 10, -4 }, { 6708, 10, -4 }, { 11143, 10, -4 }, { 6527, 10, -4 }, { -15811, 10, -4 }, { -37902, 10, -4 }, { -38429, 10, -4 }, { -24081, 10, -4 }, { -34895, 10, -4 } }, z { { 8089, 10, -4 }, { -10059, 10, -4 }, { 2672, 10, -4 }, { -9278, 10, -4 }, { -12013, 10, -4 }, { -10516, 10, -4 }, { 3189, 10, -4 }, { -2917, 10, -4 }, { 1699, 10, -3 }, { 1298, 10, -3 }, { 4871, 10, -4 }, { -3606, 10, -4 }, { -656, 10, -4 }, { 9529, 10, -4 }, { 5463, 10, -4 }, { 95, 10, -4 }, { -184, 10, -3 }, { -9736, 10, -4 }, { -3257, 10, -4 }, { 15321, 10, -4 }, { 16396, 10, -4 }, { 966, 10, -3 }, { -1621, 10, -4 }, { -15888, 10, -4 }, { -16101, 10, -4 }, { -1871, 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 "036D216000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 151659, 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 { 20313, 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 { "10922523 26 18342470265561697142", "12173636 292 18412545405384889205", "14251751 93 18408329886699788118", "14614273 12 18340777008848819867", "15490181 8 18267017250615164515", "15775835 57 18334575728597084808", "16752209 62 18339629161495668415", "16945 1 18265884942385215819", "1741750 31 18411978040252424104", "18186145 218 18129681737293595052", "19868273 325 18051130598969653491", "20510252 161 18271250520447300027", "20645476 183 18334575711417014146", "20671657 1 18120370960664929794", "20871998 184 18337400425940887419", "21029758 27 17760095407621700099", "21524375 3 18265601096823700555", "22907989 373 18337954614050242741", "23402539 116 18056757860931654191", "23419403 2 14902213951167836011", "23526113 38 17632302242031524452", "23557571 272 18196655314061112352", "23559900 14 17988651770920099294", "23598291 2 18041547075697549090", "238 59 18130210567710345359", "25 1 18056484941508275625", "2748010 2 17982722275713896099", "350125 39 18268162967506678075", "474 4 17977099059875228873", "81228 2 17911511322603736963", "90525 40 18409450305885443702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32365, 10, -2 }, { 531, 10, -2 }, { 319, 10, -2 }, { 117, 10, -2 }, { 327, 10, -2 }, { 89, 10, -2 }, { -14, 10, -2 }, { -234, 10, -2 }, { 36, 10, -2 }, { -24, 10, -1 }, { 66, 10, -2 }, { 44, 10, -2 }, { -13, 10, -2 }, { 3, 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 { 661454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 30, 42, 41, 37, 38, 19, 18, 45, 43, 29, 40, 35, 22, 16, 33, 39, 44, 32, 26, 25, 23, 4, 21, 10, 31, 13, 17, 28, 34, 15, 5, 7, 24, 46, 36, 11, 14, 12, 20, 27, 8, 9, 6, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.38", "10 -0.65", "11 -0.76", "12 -0.76", "13 0.9", "14 0.51", "15 0.2", "16 0.2", "17 1.02", "18 0.51", "19 1.13", "2 -0.34", "22 0.15", "23 0.15", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.28", "9 -0.65" } }, { 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 { 5, 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 { "4", "1 10 acceptor", "1 9 acceptor", "3 11 12 13 cation", "5 11 12 13 15 16 rings" } } }, count { heavy-atom 19, 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 1 } } }