PC-Compounds ::= { { id { id cid 70698647 }, 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, 29, 30, 31, 32, 33, 34 }, element { o, n, n, n, c, c, c, c, c, c, c, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 21, 5, 6, 11, 7, 8, 11, 12, 8, 10, 7, 12, 9, 13, 16, 17, 15, 22, 23, 24, 14, 25, 15, 26, 18, 27, 19, 28, 20, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -45813, 10, -4 }, { -5211, 10, -4 }, { 1167, 10, -4 }, { 7235, 10, -4 }, { -15855, 10, -4 }, { 7843, 10, -4 }, { 10816, 10, -4 }, { -12293, 10, -4 }, { 24803, 10, -4 }, { -29182, 10, -4 }, { -5054, 10, -4 }, { 15298, 10, -4 }, { -22548, 10, -4 }, { -35927, 10, -4 }, { -39218, 10, -4 }, { 3336, 10, -3 }, { 29442, 10, -4 }, { 46558, 10, -4 }, { 42639, 10, -4 }, { 51198, 10, -4 }, { -59258, 10, -4 }, { -31994, 10, -4 }, { -13988, 10, -4 }, { 26051, 10, -4 }, { -20126, 10, -4 }, { -49406, 10, -4 }, { 29879, 10, -4 }, { 22887, 10, -4 }, { 53217, 10, -4 }, { 46254, 10, -4 }, { 61472, 10, -4 }, { -65796, 10, -4 }, { -61436, 10, -4 }, { -61616, 10, -4 } }, y { { -20452, 10, -4 }, { 1715, 10, -3 }, { -10092, 10, -4 }, { 3546, 10, -3 }, { 8019, 10, -4 }, { 12797, 10, -4 }, { -1327, 10, -4 }, { -5623, 10, -4 }, { -6121, 10, -4 }, { 12139, 10, -4 }, { 308, 10, -2 }, { 24346, 10, -4 }, { -15114, 10, -4 }, { -11092, 10, -4 }, { 247, 10, -3 }, { -2222, 10, -4 }, { -14531, 10, -4 }, { -6735, 10, -4 }, { -19043, 10, -4 }, { -15146, 10, -4 }, { -15685, 10, -4 }, { 22616, 10, -4 }, { 36893, 10, -4 }, { 25291, 10, -4 }, { -25714, 10, -4 }, { 62, 10, -2 }, { 4259, 10, -4 }, { -17618, 10, -4 }, { -3715, 10, -4 }, { -25586, 10, -4 }, { -18661, 10, -4 }, { -24462, 10, -4 }, { -9742, 10, -4 }, { -10308, 10, -4 } }, z { { -1008, 10, -4 }, { 625, 10, -4 }, { -266, 10, -4 }, { 1901, 10, -4 }, { 166, 10, -4 }, { 615, 10, -4 }, { 0, 10, 0 }, { -22, 10, -3 }, { -212, 10, -4 }, { 169, 10, -4 }, { 1267, 10, -4 }, { 1608, 10, -4 }, { -614, 10, -4 }, { -62, 10, -3 }, { -232, 10, -4 }, { -10513, 10, -4 }, { 9902, 10, -4 }, { -10703, 10, -4 }, { 9715, 10, -4 }, { -587, 10, -4 }, { -993, 10, -4 }, { 477, 10, -4 }, { 1315, 10, -4 }, { 2093, 10, -4 }, { -925, 10, -4 }, { -213, 10, -4 }, { -18514, 10, -4 }, { 18005, 10, -4 }, { -18734, 10, -4 }, { 17594, 10, -4 }, { -734, 10, -4 }, { -133, 10, -3 }, { -9932, 10, -4 }, { 8254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719942, 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 { 35649, 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 { "10319926 262 17981300324444862866", "10411042 1 18411699889363823563", "10616163 171 18267022743868150358", "10967382 1 18122905592981463321", "10989021 7 18340768229677061089", "1100329 8 18340772525135617505", "11045515 52 18040999492768101156", "11265709 11 18411702079818230651", "11578080 2 17750774624362567324", "11680986 33 18119815965296623163", "12236239 1 18040720208799425070", "12403259 226 18336539517169204477", "12516196 113 18411980273577427978", "12553582 1 18412254043282816814", "12788726 201 18190745228497240344", "12841375 25 18411419531099734917", "13140716 1 18341891861941775321", "13533116 47 18197217164866636547", "138480 1 14735918829930261328", "13862211 1 18411416207001412759", "13955234 65 17981046628625389417", "14178342 30 17844824606918171251", "14347329 18 16590247737954808173", "14739800 52 16772672311549251817", "14767858 380 18189350099019167780", "14787075 74 18114186323918024810", "14790565 3 17619634579136909785", "15042514 8 18195528095082007409", "15196674 1 18411419522689382205", "15342816 4 18410017619884269286", "15352361 1 18411136926562735447", "15536298 74 18271243936178337833", "15927050 60 17764592418510405598", "16752209 62 18119799223345493000", "17492 89 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18334861640497071563", "3286 77 18335136531462341231", "335352 9 18411136910327014805", "3411729 13 17986384697654584072", "3421961 26 18340203106491261201", "350125 39 18409453583715695277", "4409770 3 17901094236015147653", "465052 167 18341338885055577951", "5104073 3 18271533104285326307", "59755656 215 18194401327771762236", "68521 5 18338519621282611124", "7164475 11 18190744129323449614", "7364860 26 18198343068208928049", "7495541 125 18334580195685066123", "7970288 3 18411416202480098878", "8863177 126 17898302842786839699", "9709674 26 18120653793415789011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 1026, 10, -2 }, { 31, 10, -1 }, { 81, 10, -2 }, { 261, 10, -2 }, { 292, 10, -2 }, { 3, 10, -2 }, { -94, 10, -1 }, { 83, 10, -2 }, { 38, 10, -2 }, { -42, 10, -2 }, { -8, 10, -1 }, { -19, 10, -2 }, { -48, 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 { 926482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2173, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 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 { "31", "1 -0.36", "10 -0.15", "11 0.04", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "4 -0.57", "5 -0.02", "6 -0.24", "7 0.45", "8 0.18", "9 0.09" } }, { 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 3 acceptor", "3 2 4 11 cation", "5 2 4 6 11 12 rings", "6 2 3 5 6 7 8 rings", "6 5 8 10 13 14 15 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }