PC-Compounds ::= { { id { id cid 49859552 }, 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, 25, 26, 27, 28 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 15 }, aid2 { 6, 8, 11, 15, 14, 5, 28, 14, 24, 7, 16, 17, 14, 18, 19, 9, 10, 12, 20, 13, 21, 12, 13, 22, 23, 25, 26, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 7827, 10, -4 }, { -42906, 10, -4 }, { 34186, 10, -4 }, { 40807, 10, -4 }, { 36975, 10, -4 }, { 15008, 10, -4 }, { 2992, 10, -3 }, { -4766, 10, -4 }, { -12409, 10, -4 }, { -9939, 10, -4 }, { -304, 10, -2 }, { -25225, 10, -4 }, { -22756, 10, -4 }, { 33845, 10, -4 }, { -50169, 10, -4 }, { 1285, 10, -3 }, { 1232, 10, -3 }, { 35594, 10, -4 }, { 32979, 10, -4 }, { -8861, 10, -4 }, { -4025, 10, -4 }, { -30643, 10, -4 }, { -26731, 10, -4 }, { 37913, 10, -4 }, { -59883, 10, -4 }, { -52155, 10, -4 }, { -45203, 10, -4 }, { 32299, 10, -4 } }, y { { 11888, 10, -4 }, { -8943, 10, -4 }, { -4764, 10, -4 }, { -21493, 10, -4 }, { -8245, 10, -4 }, { 15007, 10, -4 }, { 13454, 10, -4 }, { 6717, 10, -4 }, { 10248, 10, -4 }, { -2076, 10, -4 }, { -3807, 10, -4 }, { 4986, 10, -4 }, { -734, 10, -3 }, { -724, 10, -4 }, { -4909, 10, -4 }, { 2536, 10, -3 }, { 8296, 10, -4 }, { 16636, 10, -4 }, { 19916, 10, -4 }, { 1728, 10, -3 }, { -4864, 10, -4 }, { 8194, 10, -4 }, { -14186, 10, -4 }, { -4886, 10, -4 }, { -995, 10, -3 }, { 5862, 10, -4 }, { -8183, 10, -4 }, { -26014, 10, -4 } }, z { { -6319, 10, -4 }, { 51, 10, -4 }, { -12399, 10, -4 }, { 7787, 10, -4 }, { 10266, 10, -4 }, { 5548, 10, -4 }, { 2992, 10, -4 }, { -4738, 10, -4 }, { 6384, 10, -4 }, { -1425, 10, -3 }, { -152, 10, -3 }, { 7993, 10, -4 }, { -1264, 10, -3 }, { -807, 10, -4 }, { 11652, 10, -4 }, { 842, 10, -3 }, { 1381, 10, -3 }, { 11813, 10, -4 }, { -5326, 10, -4 }, { 13862, 10, -4 }, { -22928, 10, -4 }, { 16825, 10, -4 }, { -20082, 10, -4 }, { 19783, 10, -4 }, { 11298, 10, -4 }, { 11612, 10, -4 }, { 20849, 10, -4 }, { 9087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "02F8CBE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 493667, 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 { 25373, 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 { "10465860 71 14923946742908191574", "10498660 4 8141788517917707334", "11132069 177 16200439087133890525", "12119455 92 14045750296440110661", "12251169 10 17346600802379043980", "12616999 72 17458069287461622862", "12633257 1 15912744138743223114", "13675066 3 17132120147459513813", "14144814 61 17775567571801318068", "14252887 29 18040992994450758008", "15239191 94 18409164415740167122", "15375462 189 18343577452348707000", "17846911 113 15913337900818094017", "17959699 21 9078852770220113847", "20279233 1 17240480351292975152", "20645477 70 18187914093240170398", "212916 134 15913331282210278191", "2255824 54 18339080514247559948", "22926399 37 8790882999503388543", "23402539 116 16630527332810410933", "23463225 33 17846221097938124941", "23503953 91 17132111363924365339", "23557571 272 16298375890533945860", "23590187 39 17530971323356468027", "4072396 5 17704078378594429153", "42 15 18202007650549235805", "4990 188 15936405667363540421", "5262128 65 15719967808859258774", "5374978 207 17489591190175612913", "573450 72 17632858655192511627", "90316 7 17847062177315762473", "94968 8 18113337509836927090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28023, 10, -2 }, { 905, 10, -2 }, { 15, 10, -1 }, { 125, 10, -2 }, { 87, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 328, 10, -2 }, { 36, 10, -1 }, { -128, 10, -2 }, { 22, 10, -2 }, { 2, 10, -2 }, { 37, 10, -2 }, { -82, 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 { 569454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 9, 70, 46, 47, 75, 16, 24, 76, 62, 34, 69, 11, 49, 7, 77, 35, 17, 6, 50, 43, 52, 25, 59, 10, 48, 4, 55, 18, 23, 41, 68, 39, 12, 42, 26, 8, 51, 44, 5, 20, 40, 63, 32, 14, 54, 27, 38, 13, 22, 19, 45, 64, 31, 57, 74, 15, 67, 37, 3, 66, 36, 2, 65, 21, 28, 73, 56, 58, 30, 53, 61, 33, 29, 78, 72, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.57", "15 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "28 0.4", "3 -0.57", "4 -0.44", "5 -0.39", "6 0.28", "7 0.06", "8 0.08", "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 { 6, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 4 } } }