PC-Compounds ::= { { id { id cid 4147810 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 7, 12, 9, 12, 8, 16, 5, 9, 12, 9, 10, 11, 8, 17, 18, 19, 20, 13, 21, 14, 22, 15, 23, 15, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 266, 10, -2 }, { 712, 10, -4 }, { 50474, 10, -4 }, { -10014, 10, -4 }, { 3527, 10, -4 }, { -22855, 10, -4 }, { 28512, 10, -4 }, { 43132, 10, -4 }, { -11118, 10, -4 }, { -21576, 10, -4 }, { -35489, 10, -4 }, { 9397, 10, -4 }, { -3293, 10, -3 }, { -46843, 10, -4 }, { -45564, 10, -4 }, { 64033, 10, -4 }, { 24333, 10, -4 }, { 22839, 10, -4 }, { 47441, 10, -4 }, { 43801, 10, -4 }, { -11905, 10, -4 }, { -36723, 10, -4 }, { -31939, 10, -4 }, { -56682, 10, -4 }, { -54404, 10, -4 }, { 68938, 10, -4 }, { 64659, 10, -4 }, { 69194, 10, -4 } }, y { { -10878, 10, -4 }, { -242, 10, -3 }, { 6829, 10, -4 }, { -21907, 10, -4 }, { -2456, 10, -3 }, { -534, 10, -4 }, { 7198, 10, -4 }, { 1113, 10, -3 }, { -8919, 10, -4 }, { 13305, 10, -4 }, { -6273, 10, -4 }, { -129, 10, -2 }, { 21404, 10, -4 }, { 1826, 10, -4 }, { 15664, 10, -4 }, { 11036, 10, -4 }, { 11796, 10, -4 }, { 10701, 10, -4 }, { 6716, 10, -4 }, { 22042, 10, -4 }, { 1814, 10, -3 }, { -17035, 10, -4 }, { 32179, 10, -4 }, { -264, 10, -3 }, { 2197, 10, -3 }, { 6836, 10, -4 }, { 2196, 10, -3 }, { 7389, 10, -4 } }, z { { 2675, 10, -4 }, { 136, 10, -3 }, { -5704, 10, -4 }, { -1009, 10, -4 }, { -174, 10, -4 }, { -304, 10, -4 }, { 4253, 10, -4 }, { 5683, 10, -4 }, { -65, 10, -4 }, { 89, 10, -3 }, { -1721, 10, -4 }, { 1199, 10, -4 }, { 669, 10, -4 }, { -1943, 10, -4 }, { -748, 10, -4 }, { -506, 10, -3 }, { -4766, 10, -4 }, { 12933, 10, -4 }, { 14753, 10, -4 }, { 6539, 10, -4 }, { 2011, 10, -4 }, { -2666, 10, -4 }, { 1599, 10, -4 }, { -3046, 10, -4 }, { -921, 10, -4 }, { 3775, 10, -4 }, { -4889, 10, -4 }, { -13981, 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 "003F4A6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 273509, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "100836 57 18334580152961947660", "10498660 4 18339640044837411769", "10608611 8 18122057607792253933", "10670039 82 18335709300033339372", "10730089 173 18411140247200306660", "10803635 8 12391520749904022553", "12346645 44 18410007702651762707", "12390115 104 18200606812743310761", "12596602 18 16950281814688296560", "13288520 33 9439407929939745616", "13897977 58 18409729564922604789", "14251764 18 18259978280991725746", "14252887 29 13262671500972537624", "15183329 4 18342748378079921510", "15196674 1 18410854321967155145", "15501527 16 18411703205437473760", "17834072 32 18337392742329187080", "17834072 8 18272660043748151932", "200 152 11815901162887605108", "20281389 69 18260545641597459128", "20374829 77 9871750191242568968", "20621476 66 18335144232951035116", "20645477 56 18412265064442672066", "20645477 70 16845026645473304150", "21652331 79 18409164381428128897", "23402539 116 18271238412850181108", "23402655 69 18131067108537470964", "23403322 49 9799690402560852785", "23557571 272 18200601426427131566", "23559900 14 17912916193389630627", "26918003 58 11025793206442087478", "293599 30 18410857668221484344", "314173 85 11097849666650860226", "351380 3 11095887060155297724", "3545911 37 18411983572159446184", "474 4 17967535679065675796", "5104073 3 18189621540820308843", "59682541 35 18188781660034303641", "59682541 52 17488754367859770012", "633830 44 18269833121184346775", "8863177 126 11670626045985237429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31142, 10, -2 }, { 1205, 10, -2 }, { 223, 10, -2 }, { 68, 10, -2 }, { 1332, 10, -2 }, { 53, 10, -2 }, { -1, 10, -2 }, { -808, 10, -2 }, { 165, 10, -2 }, { -57, 10, -2 }, { -1, 10, -2 }, { 31, 10, -2 }, { -7, 10, -2 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 637866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 62, 54, 42, 16, 63, 49, 27, 32, 5, 28, 59, 35, 9, 29, 46, 43, 51, 64, 4, 40, 13, 34, 23, 33, 37, 25, 55, 10, 44, 47, 48, 53, 7, 30, 22, 19, 31, 50, 11, 8, 58, 3, 57, 6, 60, 18, 21, 38, 2, 12, 36, 52, 17, 45, 14, 56, 24, 39, 61, 15, 41, 20 } } } } }, 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 -0.29", "10 -0.15", "11 -0.15", "12 0.53", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "2 -0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 -0.34", "5 -0.34", "6 0.05", "7 0.23", "8 0.28", "9 0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 3 acceptor", "5 2 4 5 9 12 rings", "6 6 10 11 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }