PC-Compounds ::= { { id { id cid 7668 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 2, 3, 10, 11, 4, 12, 13, 5, 6, 14, 15, 16, 7, 17, 8, 18, 9, 19, 9, 20, 21 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 15105, 10, -4 }, { 24023, 10, -4 }, { 588, 10, -4 }, { 38801, 10, -4 }, { -615, 10, -3 }, { -6251, 10, -4 }, { -19726, 10, -4 }, { -19827, 10, -4 }, { -26564, 10, -4 }, { 17464, 10, -4 }, { 17416, 10, -4 }, { 21958, 10, -4 }, { 21703, 10, -4 }, { 41278, 10, -4 }, { 41554, 10, -4 }, { 44898, 10, -4 }, { -932, 10, -4 }, { -1112, 10, -4 }, { -24972, 10, -4 }, { -25152, 10, -4 }, { -37133, 10, -4 } }, y { { -113, 10, -4 }, { -127, 10, -4 }, { -48, 10, -4 }, { 154, 10, -4 }, { 12063, 10, -4 }, { -12098, 10, -4 }, { 12126, 10, -4 }, { -12034, 10, -4 }, { 77, 10, -4 }, { 8612, 10, -4 }, { -8863, 10, -4 }, { -9032, 10, -4 }, { 857, 10, -3 }, { 9147, 10, -4 }, { -8597, 10, -4 }, { 126, 10, -4 }, { 21518, 10, -4 }, { -216, 10, -2 }, { 21555, 10, -4 }, { -21415, 10, -4 }, { 126, 10, -4 } }, z { { 6797, 10, -4 }, { -5697, 10, -4 }, { 3376, 10, -4 }, { -2135, 10, -4 }, { 1794, 10, -4 }, { 1754, 10, -4 }, { -1409, 10, -4 }, { -1449, 10, -4 }, { -3031, 10, -4 }, { 1303, 10, -3 }, { 13012, 10, -4 }, { -11758, 10, -4 }, { -11968, 10, -4 }, { 3594, 10, -4 }, { 3836, 10, -4 }, { -11224, 10, -4 }, { 3011, 10, -4 }, { 294, 10, -3 }, { -2646, 10, -4 }, { -2718, 10, -4 }, { -5527, 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 "00001DF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 151747, 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 { 10148, 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 { "11062470 55 15482673467967154994", "12716758 59 18412260631862414410", "12897270 3 18411981373194212982", "12932764 1 18411134740714181618", "13024252 1 17603871113157210731", "14128692 85 18265616665816371989", "14325111 11 18409167675783758152", "15775835 57 17967814899248002620", "16714656 1 18410855460386624657", "16945 1 18410564085599967619", "20201158 50 17917996061932480638", "20645464 45 17845068792661666842", "20653085 51 18040729034334596260", "21040471 1 18194951964243252337", "21293036 1 18408316696701910205", "23235685 24 18410852123223571861", "23552423 10 18188768490920690336", "2748010 2 18049989293341797435", "29004967 10 16343703239871128858", "369184 2 18411138034658711290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18522, 10, -2 }, { 492, 10, -2 }, { 127, 10, -2 }, { 74, 10, -2 }, { 456, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 2, 10, -2 }, { -9, 10, -1 }, { -84, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 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 { 370696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1059, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.14", "17 0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "3 -0.14", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "2", "1 4 hydrophobe", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }