PC-Compounds ::= { { id { id cid 3767 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 10 }, aid2 { 8, 4, 8, 15, 9, 10, 16, 17, 6, 7, 8, 9, 11, 10, 12, 13, 14 }, order { double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18074, 10, -4 }, { 21524, 10, -4 }, { -28588, 10, -4 }, { 35276, 10, -4 }, { -944, 10, -4 }, { -9469, 10, -4 }, { -6225, 10, -4 }, { 13432, 10, -4 }, { -23089, 10, -4 }, { -1999, 10, -3 }, { -5765, 10, -4 }, { -141, 10, -4 }, { -30163, 10, -4 }, { -24617, 10, -4 }, { 17814, 10, -4 }, { 38546, 10, -4 }, { 3889, 10, -3 } }, y { { -1451, 10, -3 }, { 751, 10, -3 }, { 2716, 10, -4 }, { 6185, 10, -4 }, { -1299, 10, -4 }, { -12013, 10, -4 }, { 11419, 10, -4 }, { -3392, 10, -4 }, { -95, 10, -2 }, { 12884, 10, -4 }, { -22084, 10, -4 }, { 20119, 10, -4 }, { -17512, 10, -4 }, { 22585, 10, -4 }, { 16434, 10, -4 }, { 849, 10, -3 }, { 1349, 10, -3 } }, z { { 4097, 10, -4 }, { -2342, 10, -4 }, { -594, 10, -4 }, { -2224, 10, -4 }, { 425, 10, -4 }, { -2006, 10, -4 }, { 2345, 10, -4 }, { 968, 10, -4 }, { -2412, 10, -4 }, { 1743, 10, -4 }, { -3596, 10, -4 }, { 454, 10, -3 }, { -4283, 10, -4 }, { 3239, 10, -4 }, { -543, 10, -3 }, { -11598, 10, -4 }, { 3893, 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 "00000EB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 261081, 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 { 26877, 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 { "12897270 3 18412262869529787020", "12932764 1 17561073722257152675", "14325111 11 18411138000262173024", "14390081 3 18341611533689313584", "15775835 57 18410017597913651217", "16945 1 18340198691375527153", "20871998 184 18059297681352273607", "21040471 1 18198901414220697465", "23552423 10 18263923250311258083", "29004967 10 16081090359365120783", "369184 2 15936404554819330705", "5084963 1 18127684929276901275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18498, 10, -2 }, { 433, 10, -2 }, { 144, 10, -2 }, { 62, 10, -2 }, { 229, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { -6, 10, -1 }, { 34, 10, -2 }, { -28, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 383804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1043, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.16", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.37", "16 0.36", "17 0.36", "2 -0.42", "3 -0.62", "4 -0.73", "5 0.09", "6 -0.15", "7 -0.15", "8 0.54", "9 0.16" } }, { 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 { 2, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 5 6 7 9 10 rings" } } }, count { heavy-atom 10, 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 } } }