PC-Compound ::= { id { id cid 6101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 5, 19, 7, 8, 9, 10, 11, 9, 12, 10, 13, 14, 15, 16, 17, 18 }, order { single, double, double, single, single, double, single, double, 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 }, conformers { { x { { 21408, 10, -4 }, { 26075, 10, -4 }, { 25787, 10, -4 }, { 25503, 10, -4 }, { 3957, 10, -4 }, { -23934, 10, -4 }, { -3004, 10, -4 }, { -3026, 10, -4 }, { -1695, 10, -3 }, { -16971, 10, -4 }, { -38846, 10, -4 }, { 2226, 10, -4 }, { 2178, 10, -4 }, { -22262, 10, -4 }, { -223, 10, -2 }, { -42916, 10, -4 }, { -429, 10, -2 }, { -42377, 10, -4 }, { 23256, 10, -4 } }, y { { -25, 10, -4 }, { 44, 10, -4 }, { 12596, 10, -4 }, { -12689, 10, -4 }, { -7, 10, -4 }, { 2, 10, -3 }, { 1208, 10, -3 }, { -1208, 10, -3 }, { 12093, 10, -4 }, { -12066, 10, -4 }, { 35, 10, -4 }, { 21601, 10, -4 }, { -21615, 10, -4 }, { 21574, 10, -4 }, { -21536, 10, -4 }, { -8788, 10, -4 }, { 8821, 10, -4 }, { 84, 10, -4 }, { 7925, 10, -4 } }, z { { 884, 10, -4 }, { -14786, 10, -4 }, { 667, 10, -3 }, { 6757, 10, -4 }, { 475, 10, -4 }, { -157, 10, -4 }, { 367, 10, -4 }, { 267, 10, -4 }, { 52, 10, -4 }, { -49, 10, -4 }, { -48, 10, -3 }, { 451, 10, -4 }, { 264, 10, -4 }, { -61, 10, -4 }, { -241, 10, -4 }, { 4576, 10, -4 }, { 4653, 10, -4 }, { -1084, 10, -3 }, { -20001, 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 "000017D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 173892, 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 { 25428, 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 { "10219947 1 18410573985678926419", "12032990 46 18411143554208891667", "12524768 44 18273217533759033140", "12897270 3 18412266137841565815", "12932764 1 18410576184216904725", "14325111 11 18410852153351639993", "15310529 11 16732700558342400269", "15775835 57 18408605863822623056", "16945 1 18409731763856040161", "18186145 218 18272371949520326329", "193761 8 17546161905522913041", "20201158 50 18060704978810026454", "20645464 45 18131062766441579400", "20645476 183 17895207643774944415", "21028194 46 18334573495340541751", "21040471 1 18337392634395387277", "23402655 69 18195507222796970613", "23463225 33 18262233309555486403", "23552423 10 18189618434873300229", "2748010 2 18123185977083654751", "369184 2 18411693292431187571", "5084963 1 17822571594972268068", "7364860 26 18341891875327466554", "8030462 33 18261398831837969318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21262, 10, -2 }, { 508, 10, -2 }, { 139, 10, -2 }, { 81, 10, -2 }, { 106, 10, -2 }, { 0, 10, 0 }, { -19, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 }, { -9, 10, -2 }, { 15, 10, -2 }, { -54, 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 { 428043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1251, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 1.49", "10 -0.15", "11 0.14", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "19 0.5", "2 -0.68", "3 -0.65", "4 -0.65", "5 -0.01", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 } }