PC-Compounds ::= { { id { id cid 439260 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 5, 19, 10, 22, 12, 23, 7, 20, 21, 6, 7, 13, 8, 9, 14, 15, 10, 16, 11, 17, 12, 12, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 13, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 23618, 10, -4 }, { -21939, 10, -4 }, { -3637, 10, -3 }, { 41403, 10, -4 }, { 19844, 10, -4 }, { 499, 10, -3 }, { 26864, 10, -4 }, { -166, 10, -3 }, { -2253, 10, -4 }, { -15555, 10, -4 }, { -16146, 10, -4 }, { -22797, 10, -4 }, { 23369, 10, -4 }, { 23999, 10, -4 }, { 24004, 10, -4 }, { 3828, 10, -4 }, { 2779, 10, -4 }, { -21666, 10, -4 }, { 33332, 10, -4 }, { 44561, 10, -4 }, { 45701, 10, -4 }, { -31495, 10, -4 }, { -39665, 10, -4 } }, y { { 602, 10, -4 }, { 20747, 10, -4 }, { -283, 10, -3 }, { 3312, 10, -4 }, { -4416, 10, -4 }, { -3964, 10, -4 }, { 3826, 10, -4 }, { 8295, 10, -4 }, { -15798, 10, -4 }, { 8718, 10, -4 }, { -15375, 10, -4 }, { -3117, 10, -4 }, { -14796, 10, -4 }, { 152, 10, -4 }, { 14381, 10, -4 }, { 17595, 10, -4 }, { -25427, 10, -4 }, { -2467, 10, -3 }, { 426, 10, -4 }, { -6347, 10, -4 }, { 8359, 10, -4 }, { 19163, 10, -4 }, { -11935, 10, -4 } }, z { { -15274, 10, -4 }, { -553, 10, -4 }, { 2306, 10, -4 }, { 7225, 10, -4 }, { -2384, 10, -4 }, { -1147, 10, -4 }, { 8592, 10, -4 }, { -1423, 10, -4 }, { 291, 10, -4 }, { -261, 10, -4 }, { 1452, 10, -4 }, { 1176, 10, -4 }, { -1896, 10, -4 }, { 18513, 10, -4 }, { 7993, 10, -4 }, { -2667, 10, -4 }, { 525, 10, -4 }, { 2565, 10, -4 }, { -15712, 10, -4 }, { 8003, 10, -4 }, { 14966, 10, -4 }, { 374, 10, -4 }, { 3216, 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 "0006B3DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 239768, 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 { 35529, 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 18411697729042753107", "11031198 65 16558754546279539224", "11132069 177 18342744035224549803", "12716758 59 18340776939865508110", "12932764 1 18060143119678195038", "13024252 1 12540688202625823151", "13538477 17 17822580528625861874", "13581323 91 18334289881638948898", "13839132 238 18272088236733642796", "14325111 11 18339358565718175480", "14614273 12 18189046521703050965", "15219456 202 18060420175455181446", "15310529 11 14908189629022872587", "15775835 57 18336262358143704264", "16945 1 18408893953138802679", "17846911 113 18412541020280860521", "20201158 50 17989488545553433210", "20510252 161 18343301435806145881", "20645464 45 18059856177223791210", "20871998 184 18200314449787283711", "21028194 46 18340772537508133958", "21040471 1 18337114440852896599", "23402539 116 18341315773830711807", "23402655 69 18194666100659610061", "23559900 14 18199476468236354942", "2748010 2 18120664534917752991", "305870 269 18189890916310085362", "3248919 1 17676214558537970978", "369184 2 18343578542684915650", "5084963 1 18270414805568510263", "53812653 166 18343016649483444425", "6333449 129 18271801345702860583", "7364860 26 18126281943982423218", "77492 1 17458630033880484926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22437, 10, -2 }, { 532, 10, -2 }, { 151, 10, -2 }, { 86, 10, -2 }, { 272, 10, -2 }, { 14, 10, -2 }, { -17, 10, -2 }, { 76, 10, -2 }, { 95, 10, -2 }, { -108, 10, -2 }, { 2, 10, -2 }, { 66, 10, -2 }, { 2, 10, -2 }, { 22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 463888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 129, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 7, 3, 6, 5, 4, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.53", "20 0.36", "21 0.36", "22 0.45", "23 0.45", "3 -0.53", "4 -0.99", "5 0.42", "6 -0.14", "7 0.27", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }