PC-Compounds ::= { { id { id cid 19310 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, element { s, s, s, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 4, 4, 4, 5, 5, 5 }, aid2 { 3, 4, 3, 5, 6, 7, 8, 9, 10, 11 }, order { 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 }, conformers { { x { { -13794, 10, -4 }, { 13792, 10, -4 }, { -2, 10, -4 }, { -25733, 10, -4 }, { 25736, 10, -4 }, { -20999, 10, -4 }, { -338, 10, -2 }, { -30091, 10, -4 }, { 33802, 10, -4 }, { 30095, 10, -4 }, { 21004, 10, -4 } }, y { { -8728, 10, -4 }, { 8726, 10, -4 }, { 2, 10, -4 }, { 4677, 10, -4 }, { -4677, 10, -4 }, { 13322, 10, -4 }, { 1204, 10, -4 }, { 7595, 10, -4 }, { -1203, 10, -4 }, { -759, 10, -3 }, { -13325, 10, -4 } }, z { { 1599, 10, -4 }, { 1601, 10, -4 }, { -10871, 10, -4 }, { 3836, 10, -4 }, { 3834, 10, -4 }, { 8566, 10, -4 }, { 1035, 10, -3 }, { -5757, 10, -4 }, { 10349, 10, -4 }, { -5759, 10, -4 }, { 8561, 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 "00004B6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -125932, 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 { 10149, 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 { "139733 1 15697728093873504509", "14390081 3 15051741862997935683", "16714656 1 16443059482791561898", "20096714 4 16845298296899809772", "20651381 17 17561076982469529317", "23552449 1 12821860920865265324", "29004967 10 15502372356903033932", "5460574 1 9223237346680373296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 11445, 10, -2 }, { 386, 10, -2 }, { 107, 10, -2 }, { 98, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 26, 10, -2 }, { 0, 10, 0 }, { -111, 10, -2 }, { 0, 10, 0 }, { -9, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -11, 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 { 157866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 912, 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 "2012.02.08" }, value ivec { 1, 5, 15, 4, 14, 13, 8, 3, 6, 7, 12, 2, 11, 9, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.23", "2 -0.23", "4 0.23", "5 0.23" } }, { 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", "1 5 hydrophobe" } } }, count { heavy-atom 5, 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 } } }