PC-Compound ::= { id { id cid 5362132 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12 }, aid2 { 10, 5, 10, 14, 6, 12, 5, 6, 7, 8, 11, 9, 13, 12, 15, 10, 16, 17, 18, 19, 20 }, order { double, single, single, single, double, single, double, 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 }, conformers { { x { { 36271, 10, -4 }, { 14611, 10, -4 }, { -26577, 10, -4 }, { -3699, 10, -4 }, { 787, 10, -4 }, { -17413, 10, -4 }, { 6001, 10, -4 }, { -8306, 10, -4 }, { 19117, 10, -4 }, { 24168, 10, -4 }, { -2318, 10, -3 }, { -2178, 10, -3 }, { 2658, 10, -4 }, { 17666, 10, -4 }, { -5094, 10, -4 }, { 26455, 10, -4 }, { -34131, 10, -4 }, { -20091, 10, -4 }, { -20091, 10, -4 }, { -29341, 10, -4 } }, y { { -314, 10, -3 }, { -10971, 10, -4 }, { -304, 10, -3 }, { 481, 10, -3 }, { -8396, 10, -4 }, { 692, 10, -3 }, { 15684, 10, -4 }, { -1892, 10, -3 }, { 13028, 10, -4 }, { -988, 10, -4 }, { 20705, 10, -4 }, { -15693, 10, -4 }, { 25989, 10, -4 }, { -20661, 10, -4 }, { -29276, 10, -4 }, { 2101, 10, -3 }, { 20359, 10, -4 }, { 26201, 10, -4 }, { 26203, 10, -4 }, { -23476, 10, -4 } }, z { { 6, 10, -4 }, { -4, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 12, 10, -4 }, { 1, 10, -4 }, { 895, 10, -3 }, { -8948, 10, -4 }, { 1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051D1D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 322963, 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 { 25399, 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 18122626041801662305", "11206711 2 18409728478063666861", "12423570 1 17605847923110141356", "13380535 76 18339358540175179557", "14325111 11 18410573981088884736", "15775835 57 18189058611635081700", "16945 1 18410574019569341703", "193761 8 14591803422968854660", "19973954 147 18338236084447233236", "20871998 184 18201161052218167183", "21040471 1 18410573946507431396", "21501502 16 18338802337267486932", "2334 1 17834396005010636079", "23402539 116 18271232890028666639", "23402655 69 18124579900547096517", "23463225 33 18335136441331500090", "23552423 10 18116431646788781894", "23559900 14 18271246003181175022", "241688 4 18194399133174693371", "2748010 2 18195252109237154847", "369184 2 17917711361129206499", "5084963 1 18201157740708360259", "528886 8 18338792291286221201", "53812653 166 18341610352415097297", "6333449 129 18412259506486050149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23112, 10, -2 }, { 417, 10, -2 }, { 21, 10, -1 }, { 59, 10, -2 }, { 198, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { -108, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 502978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1254, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.57", "10 0.62", "11 0.14", "12 0.16", "13 0.15", "14 0.37", "15 0.15", "16 0.15", "2 -0.55", "20 0.15", "3 -0.62", "4 0.03", "5 0.12", "6 0.17", "7 -0.18", "8 -0.15", "9 -0.14" } }, { 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 { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 4 5 7 9 10 rings", "6 3 4 5 6 8 12 rings" } } }, count { heavy-atom 12, 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 3 } }