PC-Compounds ::= { { id { id cid 46926249 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 12, 15, 10, 11, 9, 11, 13, 10, 12, 14, 8, 11, 16, 9, 12, 9, 10, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -28656, 10, -4 }, { -5657, 10, -4 }, { 39755, 10, -4 }, { 18501, 10, -4 }, { -17642, 10, -4 }, { 18996, 10, -4 }, { -5808, 10, -4 }, { 6075, 10, -4 }, { 5552, 10, -4 }, { -6095, 10, -4 }, { 27542, 10, -4 }, { -16799, 10, -4 }, { 22289, 10, -4 }, { -30772, 10, -4 }, { -27282, 10, -4 }, { 21891, 10, -4 }, { 18251, 10, -4 }, { 18251, 10, -4 }, { 33182, 10, -4 }, { -36274, 10, -4 }, { -29983, 10, -4 }, { -36272, 10, -4 }, { -37337, 10, -4 }, { -22214, 10, -4 }, { -22212, 10, -4 } }, y { { -11973, 10, -4 }, { 28937, 10, -4 }, { 1374, 10, -4 }, { -9602, 10, -4 }, { 8663, 10, -4 }, { 12913, 10, -4 }, { -12322, 10, -4 }, { 8558, 10, -4 }, { -48, 10, -2 }, { 16689, 10, -4 }, { 149, 10, -3 }, { -5382, 10, -4 }, { -23511, 10, -4 }, { 15034, 10, -4 }, { -26067, 10, -4 }, { 22615, 10, -4 }, { -2833, 10, -3 }, { -28332, 10, -4 }, { -24445, 10, -4 }, { 11796, 10, -4 }, { 25931, 10, -4 }, { 11768, 10, -4 }, { -3039, 10, -3 }, { -29606, 10, -4 }, { -29589, 10, -4 } }, z { { -1, 10, -4 }, { -22, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { -2, 10, -4 }, { 2, 10, -3 }, { -14, 10, -4 }, { 0, 10, 0 }, { -8951, 10, -4 }, { 8946, 10, -4 }, { -2, 10, -4 }, { -887, 10, -3 }, { 37, 10, -4 }, { 89, 10, -2 }, { -19, 10, -4 }, { 903, 10, -3 }, { -9064, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC09A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 48885, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25489, 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 { "10967382 1 18338517409057702119", "11132069 177 18411415103310414144", "12032990 46 18339366391127788566", "12382932 28 18412824672626707216", "13140716 1 18411416211068935976", "13380535 21 18340215085239387094", "13380535 76 18268987600852645359", "15442244 35 18121779422407311114", "16945 1 18338797806135011876", "193761 8 18266458698449830374", "19591789 44 16606615471102724372", "20588541 1 18342176613883294581", "20871998 184 18202002139926853823", "21501502 16 18338232670069688642", "221490 88 17399233539501772819", "2334 1 18410575110665212131", "23402539 116 18269545186471327718", "23463225 33 18409450284294244358", "23552423 10 18333736814204815526", "23557571 272 18272381870799620518", "23559900 14 18342172220991288552", "2748010 2 18412260661900714229", "3312278 4 18411139129959793816", "528886 8 18411694357472469649", "54173680 148 18410576158494768643", "7364860 26 17836930366491100449", "8809292 202 18336270033219003170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27116, 10, -2 }, { 503, 10, -2 }, { 28, 10, -1 }, { 57, 10, -2 }, { 142, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { 115, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 582354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 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 { "16", "1 -0.43", "10 0.62", "11 0.69", "12 0.66", "13 0.3", "14 0.3", "15 0.28", "16 0.37", "2 -0.57", "3 -0.57", "4 -0.47", "5 -0.42", "6 -0.54", "7 -0.62", "8 0.12", "9 0.28" } }, { 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 { 1, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "5 4 6 8 9 11 rings", "6 5 7 8 9 10 12 rings" } } }, count { heavy-atom 15, 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 2 } } }