PC-Compounds ::= { { id { id cid 10612 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 14, 8, 9, 13, 10, 14, 15, 12, 14, 16, 11, 17, 18, 10, 13, 10, 12, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -4415, 10, -4 }, { 4073, 10, -3 }, { -7818, 10, -4 }, { 26389, 10, -4 }, { 18239, 10, -4 }, { -42889, 10, -4 }, { 8986, 10, -4 }, { 3267, 10, -4 }, { -21233, 10, -4 }, { 13399, 10, -4 }, { -2936, 10, -3 }, { 4808, 10, -4 }, { -387, 10, -3 }, { 29353, 10, -4 }, { 36849, 10, -4 }, { 21083, 10, -4 }, { -509, 10, -2 }, { -42618, 10, -4 }, { -25936, 10, -4 }, { -20243, 10, -4 }, { -24347, 10, -4 }, { -29745, 10, -4 }, { -10753, 10, -4 }, { 46509, 10, -4 }, { 34135, 10, -4 }, { 37731, 10, -4 }, { 12247, 10, -4 }, { 25171, 10, -4 }, { 2871, 10, -3 }, { -46854, 10, -4 }, { -61231, 10, -4 }, { -51365, 10, -4 }, { -36462, 10, -4 }, { -39177, 10, -4 }, { -52762, 10, -4 } }, y { { -19244, 10, -4 }, { -10647, 10, -4 }, { 10474, 10, -4 }, { 7507, 10, -4 }, { -1519, 10, -3 }, { -435, 10, -4 }, { 24624, 10, -4 }, { 2775, 10, -4 }, { 5979, 10, -4 }, { 11677, 10, -4 }, { 3845, 10, -4 }, { -11411, 10, -4 }, { 23554, 10, -4 }, { -6352, 10, -4 }, { 17374, 10, -4 }, { -295, 10, -2 }, { -213, 10, -3 }, { -12899, 10, -4 }, { 13647, 10, -4 }, { -2962, 10, -4 }, { -345, 10, -3 }, { 13294, 10, -4 }, { 31813, 10, -4 }, { 12614, 10, -4 }, { 23388, 10, -4 }, { 23825, 10, -4 }, { -35616, 10, -4 }, { -32089, 10, -4 }, { -31663, 10, -4 }, { -9917, 10, -4 }, { -476, 10, -3 }, { 7251, 10, -4 }, { -20625, 10, -4 }, { -11314, 10, -4 }, { -16942, 10, -4 } }, z { { -4887, 10, -4 }, { 4577, 10, -4 }, { -4831, 10, -4 }, { 2099, 10, -4 }, { -145, 10, -4 }, { 1725, 10, -4 }, { -1032, 10, -4 }, { -2762, 10, -4 }, { -7684, 10, -4 }, { -46, 10, -3 }, { 5054, 10, -4 }, { -2802, 10, -4 }, { -3687, 10, -4 }, { 235, 10, -3 }, { 4492, 10, -4 }, { 84, 10, -4 }, { 13863, 10, -4 }, { -5953, 10, -4 }, { -13975, 10, -4 }, { -13882, 10, -4 }, { 11559, 10, -4 }, { 10633, 10, -4 }, { -4866, 10, -4 }, { 6355, 10, -4 }, { 13222, 10, -4 }, { -4304, 10, -4 }, { -1866, 10, -4 }, { 9903, 10, -4 }, { -7465, 10, -4 }, { 20431, 10, -4 }, { 11332, 10, -4 }, { 19508, 10, -4 }, { -1201, 10, -4 }, { -16218, 10, -4 }, { -7009, 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 "0000297400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 314603, 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 { 30561, 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 { "10493431 412 18196931299985417704", "10967382 1 18410568530912230998", "10980938 120 18410290336979330558", "11471102 22 18338242574153178843", "11796584 16 16443616905364829579", "12032990 46 18337108964922471084", "12236239 1 17846495963750970701", "12251169 10 18342461430882397855", "13140716 1 18194956572769710224", "13862211 1 18410004425681639966", "14251717 144 18410570721387866903", "14252887 29 18334019384551226225", "14787075 74 18186805781319499778", "14790565 3 17975701906776885684", "15196674 1 18411134762204952583", "15375462 189 18412544301736153291", "15475509 84 17771634455484546641", "16945 1 18267851818806160470", "19591789 44 18411698768836594246", "200 152 18200865271517523565", "20028762 73 18201716310271030647", "20261772 1 18341895220690356119", "20645477 70 18335689538803927087", "20739085 24 18336840722513711132", "20871998 22 18267592312133598687", "21267235 1 18410863139619754166", "21673915 165 18268707384702584303", "221490 88 18264769848811086622", "2255824 54 18264776643338910621", "23184049 59 18412547625977536809", "2334 1 18194670691435979150", "23559900 14 17975121055393908430", "2748010 2 18122892141170233892", "33824 294 18408602578162293539", "5104073 3 18336824195553397025", "58807428 26 18195222603465758232", "602551 16 15194711471927531727" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33379, 10, -2 }, { 803, 10, -2 }, { 266, 10, -2 }, { 84, 10, -2 }, { 787, 10, -2 }, { 46, 10, -2 }, { 12, 10, -2 }, { 164, 10, -2 }, { 255, 10, -2 }, { -214, 10, -2 }, { -23, 10, -2 }, { 72, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 698372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 192, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2, 7, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.29", "11 0.27", "12 0.71", "13 0.04", "14 0.69", "15 0.3", "16 0.3", "17 0.27", "18 0.27", "2 -0.57", "23 0.15", "3 0.05", "4 -0.42", "5 -0.42", "6 -0.81", "7 -0.57", "8 -0.24", "9 0.26" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 6 cation", "3 3 7 13 cation", "5 3 7 8 10 13 rings", "6 4 5 8 10 12 14 rings" } } }, count { heavy-atom 18, 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 } } }