PC-Compounds ::= { { id { id cid 735660 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 10, 11, 7, 8, 11, 5, 11, 12, 6, 13, 9, 18, 19, 10, 20, 21, 22, 23, 24, 25, 13, 14, 15, 16, 26, 17, 27, 17, 28, 29 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { -46533, 10, -4 }, { -5052, 10, -4 }, { -19296, 10, -4 }, { 4168, 10, -4 }, { 3234, 10, -4 }, { 15398, 10, -4 }, { -29866, 10, -4 }, { -23669, 10, -4 }, { -42217, 10, -4 }, { -36497, 10, -4 }, { -7015, 10, -4 }, { 17501, 10, -4 }, { 24318, 10, -4 }, { 24091, 10, -4 }, { 3832, 10, -3 }, { 38053, 10, -4 }, { 45064, 10, -4 }, { -26344, 10, -4 }, { -32211, 10, -4 }, { -25439, 10, -4 }, { -16047, 10, -4 }, { -50388, 10, -4 }, { -40275, 10, -4 }, { -34642, 10, -4 }, { -40417, 10, -4 }, { 18789, 10, -4 }, { 43839, 10, -4 }, { 4353, 10, -3 }, { 55908, 10, -4 } }, y { { 3126, 10, -4 }, { -19411, 10, -4 }, { -936, 10, -4 }, { 1082, 10, -4 }, { 14228, 10, -4 }, { 19479, 10, -4 }, { -7736, 10, -4 }, { 11496, 10, -4 }, { -9561, 10, -4 }, { 9046, 10, -4 }, { -7336, 10, -4 }, { -2415, 10, -4 }, { 9532, 10, -4 }, { -14397, 10, -4 }, { 9837, 10, -4 }, { -13966, 10, -4 }, { -2068, 10, -4 }, { -17367, 10, -4 }, { -1316, 10, -4 }, { 18837, 10, -4 }, { 1525, 10, -3 }, { -13804, 10, -4 }, { -16317, 10, -4 }, { 2516, 10, -4 }, { 18532, 10, -4 }, { -23695, 10, -4 }, { 19052, 10, -4 }, { -23074, 10, -4 }, { -2035, 10, -4 } }, z { { 3272, 10, -4 }, { -752, 10, -4 }, { -2921, 10, -4 }, { -1007, 10, -4 }, { -4205, 10, -4 }, { -4281, 10, -4 }, { -10398, 10, -4 }, { 3629, 10, -4 }, { -1719, 10, -4 }, { 11543, 10, -4 }, { -1323, 10, -4 }, { 451, 10, -4 }, { -1558, 10, -4 }, { 342, 10, -3 }, { -668, 10, -4 }, { 4263, 10, -4 }, { 2254, 10, -4 }, { -14227, 10, -4 }, { -1897, 10, -3 }, { -4308, 10, -4 }, { 10502, 10, -4 }, { -7633, 10, -4 }, { 6696, 10, -4 }, { 20158, 10, -4 }, { 15343, 10, -4 }, { 5106, 10, -4 }, { -2217, 10, -4 }, { 6556, 10, -4 }, { 2981, 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 "000B39AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46114, 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 { 25475, 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 { "10062212 137 18201432593246654447", "10980938 120 18334573534274913218", "11471102 20 18333446560620803046", "12107183 9 17693381040287687643", "12236239 1 18272931626908803375", "12251169 10 18411419509593210909", "12670546 56 18131343133232487425", "13140716 1 18263077889642219128", "13167823 11 18343301474397489135", "13675066 3 18131631170935031187", "13690532 89 18408601465607397758", "13760787 5 18187083957808507764", "14004511 7 18272373061747758681", "14144814 61 18410290315562535786", "14178342 30 18122608716457660498", "14252887 29 18340489976432335066", "15196674 1 18410573976566817300", "15309172 13 18408041801525659851", "15375462 189 18187641363038362258", "15442244 35 18411418371674810328", "15536298 74 18342457041183156746", "16945 1 18333447668812231132", "17844478 74 17386002849516378884", "17862501 102 18342454855092360331", "1813 80 17896048667533680710", "18186145 218 18410855447275019102", "18522853 276 18342455945718686969", "200 152 18342449366393097183", "20279233 1 16443062802817028259", "20645477 70 18260820471457974694", "20671657 1 18191874628428467244", "21267235 1 18410018719385444590", "2255824 54 18334298712250030012", "22646028 1 18343016705317778647", "23184049 59 18408887321582632182", "23402539 116 17989199361284519285", "23402655 69 18411415098820255125", "23463225 33 18410012117603654574", "23557571 272 15770062739646893049", "23559900 14 16845301514442218412", "2748010 2 17975119956151078988", "42 15 18410012121830030482", "474 4 18116995705139827316", "5104073 3 18411698811337667155", "573450 72 18060696178527512411", "69090 78 18411696608009147219", "7364860 26 18268988851210679640", "77779 3 18412545409579259275", "9709674 26 18341618139291473446", "9981440 41 17330825232840322768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31819, 10, -2 }, { 904, 10, -2 }, { 171, 10, -2 }, { 8, 10, -1 }, { 23, 10, -1 }, { 1, 10, -2 }, { -4, 10, -2 }, { -55, 10, -2 }, { -116, 10, -2 }, { -51, 10, -2 }, { 3, 10, -2 }, { 45, 10, -2 }, { 4, 10, -2 }, { -9, 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 { 688012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1741, 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, 15, 14, 10, 13, 16, 9, 8, 7, 3, 6, 5, 2, 11, 12, 4 } } } } }, 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 -0.56", "10 0.28", "11 0.64", "12 -0.15", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.66", "4 0.56", "5 -0.42", "6 -0.23", "7 0.3", "8 0.3", "9 0.28" } }, { 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 { 32, 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 { "5", "1 1 acceptor", "1 2 acceptor", "5 4 5 6 12 13 rings", "6 1 3 7 8 9 10 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }