PC-Compounds ::= { { id { id cid 54715901 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9 }, aid2 { 4, 6, 6, 8, 5, 10, 11, 12, 13, 14, 7, 8, 15, 9, 16, 17, 18 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 15, right 8, rtop 3, rbottom 9, parity same, type planar } }, 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 }, conformers { { x { { 14739, 10, -4 }, { 3064, 10, -4 }, { -26104, 10, -4 }, { 27137, 10, -4 }, { 38562, 10, -4 }, { 3527, 10, -4 }, { -8181, 10, -4 }, { -20979, 10, -4 }, { -31765, 10, -4 }, { 27711, 10, -4 }, { 27714, 10, -4 }, { 38016, 10, -4 }, { 38019, 10, -4 }, { 48214, 10, -4 }, { -5937, 10, -4 }, { -3813, 10, -3 }, { -38134, 10, -4 }, { -2758, 10, -3 } }, y { { -4446, 10, -4 }, { 1547, 10, -3 }, { 996, 10, -3 }, { 271, 10, -3 }, { -7222, 10, -4 }, { 3275, 10, -4 }, { -5882, 10, -4 }, { -1577, 10, -4 }, { -12289, 10, -4 }, { 9014, 10, -4 }, { 9019, 10, -4 }, { -13725, 10, -4 }, { -1372, 10, -3 }, { -2081, 10, -4 }, { -16522, 10, -4 }, { -11512, 10, -4 }, { -11514, 10, -4 }, { -22427, 10, -4 } }, z { { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 8946, 10, -4 }, { -8938, 10, -4 }, { 8794, 10, -4 }, { -8796, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 8913, 10, -4 }, { -8904, 10, -4 }, { 4, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E5FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 151619, 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 { 5074, 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 { "10857977 72 18341883113087585808", "11062470 55 17989487411602815816", "12032990 46 18411986866420766566", "12932764 1 17274816991104908254", "14325111 11 18410573993994638786", "23402539 116 17917140620923106205", "23552423 10 18259705622475097636", "29004967 10 18342178877309720290", "3248919 1 17095527317954961818", "5460574 1 9223236242884412131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 599, 10, -2 }, { 121, 10, -2 }, { 58, 10, -2 }, { 253, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -191, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { -3, 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 { 31509, 10, -2 } }, { 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 "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 15, 9, 13, 3, 5, 11, 2, 14, 4, 10, 6, 12, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.43", "15 0.15", "2 -0.57", "3 -0.85", "4 0.28", "6 0.71", "7 -0.14", "8 -0.29", "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 { 3, 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 { "1", "1 2 acceptor" } } }, count { heavy-atom 9, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }