PC-Compound ::= { id { id cid 6547 }, 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 { n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 5, 6, 11, 12, 7, 8, 11, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { double, single, single, triple, triple, single, single, single, single, single, single, single, single, 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, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, conformers { { x { { -5214, 10, -4 }, { 5241, 10, -4 }, { -37763, 10, -4 }, { 37753, 10, -4 }, { -17136, 10, -4 }, { 17132, 10, -4 }, { -17023, 10, -4 }, { -17027, 10, -4 }, { 1702, 10, -3 }, { 17024, 10, -4 }, { -28655, 10, -4 }, { 28647, 10, -4 }, { -869, 10, -3 }, { -16191, 10, -4 }, { -26278, 10, -4 }, { -8694, 10, -4 }, { -16199, 10, -4 }, { -26282, 10, -4 }, { 8694, 10, -4 }, { 16183, 10, -4 }, { 2628, 10, -3 }, { 8697, 10, -4 }, { 1619, 10, -3 }, { 26283, 10, -4 } }, y { { 3402, 10, -4 }, { -3376, 10, -4 }, { 11199, 10, -4 }, { -11209, 10, -4 }, { -5134, 10, -4 }, { 513, 10, -3 }, { -13737, 10, -4 }, { -1374, 10, -3 }, { 13732, 10, -4 }, { 13737, 10, -4 }, { 4006, 10, -4 }, { -4012, 10, -4 }, { -20856, 10, -4 }, { -7572, 10, -4 }, { -19556, 10, -4 }, { -20858, 10, -4 }, { -7577, 10, -4 }, { -1956, 10, -3 }, { 20859, 10, -4 }, { 7568, 10, -4 }, { 19544, 10, -4 }, { 20864, 10, -4 }, { 7577, 10, -4 }, { 1955, 10, -3 } }, z { { -2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 12604, 10, -4 }, { -126, 10, -2 }, { 12604, 10, -4 }, { -12599, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 12722, 10, -4 }, { 21641, 10, -4 }, { 13473, 10, -4 }, { -1272, 10, -3 }, { -21638, 10, -4 }, { -13464, 10, -4 }, { 12723, 10, -4 }, { 21641, 10, -4 }, { 13475, 10, -4 }, { -12718, 10, -4 }, { -21639, 10, -4 }, { -13464, 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 "0000199300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 194634, 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 { 20297, 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 { "10130415 120 18411982425466598888", "10219947 1 15913327988102094468", "11062470 55 15841546353733085529", "124424 183 18272932695939000192", "12932764 1 17987246714079150080", "14577589 140 18342176652464199415", "14648413 74 17968950810771136852", "15775835 57 18202283649221020100", "15852999 172 16200432455213626383", "18511873 20 18410856525280051211", "19973954 147 17969790863297870021", "20653085 51 18272932743568690985", "207724 885 17895197675134432788", "21028194 46 18412547591902758497", "21524375 3 18340208467280489337", "23402539 116 17203035288955867573", "23552423 10 18114180899252841546", "3248919 1 17969493995068498252", "369184 2 17917147324781310771", "74978 22 18338797917629841439", "8030462 33 18267021854413761775", "9939556 21 18410855507372802365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22703, 10, -2 }, { 566, 10, -2 }, { 153, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 440292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 9, 6, 7, 10, 2, 3, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 -0.25", "11 0.36", "12 0.36", "2 -0.25", "3 -0.56", "4 -0.56", "5 0.45", "6 0.45" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "3 5 7 8 hydrophobe", "3 6 9 10 hydrophobe" } } }, count { heavy-atom 12, 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 } }