PC-Compounds ::= { { id { id cid 11023554 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 7, value -1 }, { aid 8, value -1 }, { aid 11, value 1 }, { aid 12, value 1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21 }, aid2 { 11, 11, 12, 13, 12, 13, 14, 15, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 18, 19, 21, 20, 22, 22 }, order { single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double } }, 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 }, conformers { { x { { 1, 10, -4 }, { 3, 10, -4 }, { 29636, 10, -4 }, { -29666, 10, -4 }, { 2966, 10, -3 }, { -29624, 10, -4 }, { -29601, 10, -4 }, { 29597, 10, -4 }, { -29606, 10, -4 }, { 296, 10, -2 }, { 4, 10, -4 }, { 24456, 10, -4 }, { -24454, 10, -4 }, { -24421, 10, -4 }, { 24418, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 12081, 10, -4 }, { -12079, 10, -4 }, { -12081, 10, -4 }, { 12079, 10, -4 }, { -2, 10, -4 }, { -8701, 10, -4 }, { 8695, 10, -4 } }, y { { 31127, 10, -4 }, { 31136, 10, -4 }, { 14009, 10, -4 }, { 14006, 10, -4 }, { 14007, 10, -4 }, { 14018, 10, -4 }, { -20284, 10, -4 }, { -20284, 10, -4 }, { -2028, 10, -3 }, { -2029, 10, -3 }, { 25141, 10, -4 }, { 11015, 10, -4 }, { 11019, 10, -4 }, { -17262, 10, -4 }, { -17265, 10, -4 }, { -31224, 10, -4 }, { 10851, 10, -4 }, { 3876, 10, -4 }, { 3876, 10, -4 }, { -10072, 10, -4 }, { -10074, 10, -4 }, { -17047, 10, -4 }, { -36373, 10, -4 }, { -36374, 10, -4 } }, z { { -10991, 10, -4 }, { 1096, 10, -3 }, { 10988, 10, -4 }, { -10957, 10, -4 }, { -10965, 10, -4 }, { 10996, 10, -4 }, { -10982, 10, -4 }, { 10977, 10, -4 }, { 1097, 10, -3 }, { -10975, 10, -4 }, { -13, 10, -4 }, { 5, 10, -4 }, { 12, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 9, 10, -4 }, { -9, 10, -4 }, { -7, 10, -4 }, { -8, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 3, 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 "00A834C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91769, 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 18266459802134911271", "11206711 2 18265332996274916677", "11680986 33 18411417301995858099", "12382932 28 18410845577656613248", "12553582 1 18122628515734791627", "13140716 1 18410856516690415875", "14178342 30 18341327885401369705", "16945 1 18410856563935464937", "20739085 24 18193586465253977059", "20905425 154 18412829105344121670", "21501502 16 18410855464423408423", "22182313 1 18410855477324082791", "23184049 29 18338230458409418626", "2334 1 18410575119023090122", "23388829 49 18125714840705351799", "23419403 2 17253929590239683734", "23559900 14 18198628727528589110", "2748010 2 18410855464423382534", "81228 2 18122623855668823922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36417, 10, -2 }, { 473, 10, -2 }, { 371, 10, -2 }, { 103, 10, -2 }, { 0, 10, 0 }, { 56, 10, -2 }, { 0, 10, 0 }, { -117, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 782891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 201, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.52", "10 -0.52", "11 0.91", "12 0.91", "13 0.91", "14 0.91", "15 0.91", "16 -0.9", "17 0.13", "18 0.13", "19 0.13", "2 -0.52", "20 0.13", "21 0.13", "22 0.1", "23 0.4", "24 0.4", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "18", "1 1 acceptor", "1 1 anion", "1 10 acceptor", "1 16 cation", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } } }