PC-Compounds ::= { { id { id cid 5094 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13 }, aid2 { 11, 14, 7, 7, 14, 9, 10, 12, 9, 13, 10, 14, 21, 22, 11, 13, 15, 16, 17, 18, 19, 20 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -25099, 10, -4 }, { 42194, 10, -4 }, { 37121, 10, -4 }, { -41304, 10, -4 }, { 9968, 10, -4 }, { -125, 10, -4 }, { 33588, 10, -4 }, { -46764, 10, -4 }, { -1741, 10, -4 }, { 19974, 10, -4 }, { -14937, 10, -4 }, { 11587, 10, -4 }, { 13499, 10, -4 }, { -3796, 10, -3 }, { -15964, 10, -4 }, { -15948, 10, -4 }, { 1867, 10, -4 }, { 16926, 10, -4 }, { 169, 10, -2 }, { 17892, 10, -4 }, { -43505, 10, -4 }, { -56797, 10, -4 } }, y { { -3966, 10, -4 }, { -9432, 10, -4 }, { 1197, 10, -3 }, { 12386, 10, -4 }, { 5911, 10, -4 }, { -13872, 10, -4 }, { -17, 10, -3 }, { -995, 10, -3 }, { -942, 10, -4 }, { -3395, 10, -4 }, { 6125, 10, -4 }, { 20278, 10, -4 }, { -15526, 10, -4 }, { 586, 10, -4 }, { 12262, 10, -4 }, { 12275, 10, -4 }, { 25247, 10, -4 }, { 2326, 10, -3 }, { 23241, 10, -4 }, { -25402, 10, -4 }, { -19558, 10, -4 }, { -8453, 10, -4 } }, z { { -1, 10, -4 }, { -27, 10, -4 }, { -15, 10, -4 }, { -5, 10, -4 }, { 18, 10, -4 }, { 15, 10, -4 }, { -9, 10, -4 }, { -25, 10, -4 }, { 22, 10, -4 }, { 9, 10, -4 }, { 15, 10, -4 }, { 0, 10, 0 }, { 13, 10, -4 }, { -1, 10, -3 }, { 9033, 10, -4 }, { -8995, 10, -4 }, { 1, 10, -3 }, { 9059, 10, -4 }, { -9081, 10, -4 }, { 5, 10, -4 }, { -29, 10, -4 }, { -33, 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 "000013E600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 257974, 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 { 356, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18410858754610729440", "11062470 55 17894351059960721507", "11401426 45 18342170059773458112", "11471102 20 18410570690964438668", "11806522 49 18410574015543360855", "12032990 46 18339646646486677070", "13380535 76 18409168826545453883", "13690532 89 18411138030511631914", "13922767 16 18413105073840735104", "14251717 144 18410573998073302391", "14252887 29 17988651765528159022", "14325111 11 18410575097590217793", "14993402 34 18412832395341817676", "15196674 1 18410575084763572037", "200 152 18201431502762512359", "20606313 2 18410856572767602948", "20645477 70 18269551637876359199", "221490 88 18192437578692968811", "23402539 116 18272925003763388526", "23402655 69 18341326717686917813", "4990 188 18131642166278156134", "5104073 3 18410575080684682169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24471, 10, -2 }, { 804, 10, -2 }, { 16, 10, -1 }, { 56, 10, -2 }, { 499, 10, -2 }, { 33, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { 1, 10, -2 }, { -53, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 506779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1405, 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 { 2, 11, 12, 8, 1, 13, 9, 3, 10, 6, 7, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.43", "10 -0.07", "11 0.46", "12 0.26", "13 0.08", "14 0.78", "2 -0.52", "20 0.15", "21 0.37", "22 0.37", "3 -0.52", "4 -0.57", "5 0.05", "6 -0.57", "7 0.96", "8 -0.8", "9 0.01" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 5 6 9 cation", "5 5 6 9 10 13 rings" } } }, count { heavy-atom 14, 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 2 } } }