PC-Compounds ::= { { id { id cid 5819 }, 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, 35 }, element { i, i, i, i, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 16, 17, 22, 23, 15, 19, 18, 34, 18, 24, 35, 11, 30, 31, 11, 12, 25, 26, 18, 27, 13, 14, 17, 28, 16, 29, 16, 17, 20, 21, 23, 32, 22, 33, 24, 24 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double } }, stereo { tetrahedral { center 11, above 9, top 10, bottom 18, below 27, parity clockwise, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 1456, 10, -4 }, { 6342, 10, -4 }, { 65942, 10, -4 }, { 18786, 10, -4 }, { 14387, 10, -4 }, { -32006, 10, -4 }, { -53952, 10, -4 }, { 49129, 10, -4 }, { -56938, 10, -4 }, { -40749, 10, -4 }, { -43742, 10, -4 }, { -25991, 10, -4 }, { -1841, 10, -3 }, { -20343, 10, -4 }, { 1052, 10, -4 }, { -6725, 10, -4 }, { -4791, 10, -4 }, { -4404, 10, -3 }, { 23093, 10, -4 }, { 18017, 10, -4 }, { 36685, 10, -4 }, { 45469, 10, -4 }, { 26802, 10, -4 }, { 40527, 10, -4 }, { -46165, 10, -4 }, { -44434, 10, -4 }, { -36447, 10, -4 }, { -2309, 10, -3 }, { -26522, 10, -4 }, { -57088, 10, -4 }, { -63949, 10, -4 }, { 7444, 10, -4 }, { 40312, 10, -4 }, { -3231, 10, -3 }, { 58199, 10, -4 } }, y { { -7021, 10, -4 }, { -25402, 10, -4 }, { -2322, 10, -4 }, { 33285, 10, -4 }, { -18017, 10, -4 }, { 21698, 10, -4 }, { 18399, 10, -4 }, { 2359, 10, -3 }, { 6242, 10, -4 }, { -8508, 10, -4 }, { 5785, 10, -4 }, { -11048, 10, -4 }, { -15827, 10, -4 }, { -8548, 10, -4 }, { -15708, 10, -4 }, { -10897, 10, -4 }, { -18174, 10, -4 }, { 1571, 10, -3 }, { -7591, 10, -4 }, { 4555, 10, -4 }, { -9539, 10, -4 }, { 98, 10, -3 }, { 15074, 10, -4 }, { 13287, 10, -4 }, { -10719, 10, -4 }, { -15837, 10, -4 }, { 9214, 10, -4 }, { -17676, 10, -4 }, { -4826, 10, -4 }, { 53, 10, -4 }, { 2563, 10, -4 }, { 6444, 10, -4 }, { -19213, 10, -4 }, { 28182, 10, -4 }, { 20536, 10, -4 } }, z { { -32374, 10, -4 }, { 25616, 10, -4 }, { -419, 10, -3 }, { 1109, 10, -3 }, { -4835, 10, -4 }, { -5863, 10, -4 }, { -10559, 10, -4 }, { 5438, 10, -4 }, { 13862, 10, -4 }, { 2824, 10, -4 }, { 7604, 10, -4 }, { 776, 10, -4 }, { 11336, 10, -4 }, { -1162, 10, -3 }, { -298, 10, -3 }, { -13512, 10, -4 }, { 9443, 10, -4 }, { -3892, 10, -4 }, { -2258, 10, -4 }, { 2026, 10, -4 }, { -4023, 10, -4 }, { -1425, 10, -4 }, { 4622, 10, -4 }, { 2896, 10, -4 }, { -6477, 10, -4 }, { 10139, 10, -4 }, { 15033, 10, -4 }, { 20973, 10, -4 }, { -19753, 10, -4 }, { 21963, 10, -4 }, { 7433, 10, -4 }, { 3516, 10, -4 }, { -7398, 10, -4 }, { -13217, 10, -4 }, { 3702, 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 "000016BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690987, 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 { 66029, 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 { "10006869 2 17972020454231449901", "10165383 225 17821449036861445606", "11763715 3 17399250023354042990", "12236239 1 17275107258428813414", "12596602 18 15575007199035956725", "12633257 1 17532081877360907868", "12788726 201 18340488838556113552", "13103583 49 14562539453318960509", "13149001 5 14763768871103977471", "13402501 40 18410011026814479673", "13544653 18 10953457423204011331", "13583140 156 18341904021015457815", "14178342 30 17313115167698377131", "14279260 333 18267584616480956702", "14466204 15 18410004417175816040", "14739800 52 18189041024129029577", "14790565 3 17476075104970475696", "15209294 21 18040434369766669999", "15238133 3 18335707169802945492", "15295992 7 18336552736593030810", "15475509 84 17393590398934442025", "19930381 70 16540721743423659219", "20511986 3 17274528937129973730", "20723712 36 16950291693107653143", "20739085 24 16733550386173254683", "21033648 29 17967251983981360665", "21279426 13 18411422804598024524", "21475661 188 18408880758920368945", "21709351 56 18059853999527796454", "23227448 37 18342173418791402519", "23402539 116 13686303469704314790", "23419403 2 15232405212402377215", "2838139 119 18202561757112565429", "3633792 109 16056052246871964262", "392239 28 18115322171491007707", "4325135 7 17989207058514870511", "469060 322 16038016270257117290", "5081480 168 16627182489199555045", "57724786 102 18190180268948023868", "5895379 119 17626098646792586137", "5951187 136 17262998057784145413", "59755656 520 18186519920997011938", "633830 44 18335411413822767622", "9981440 41 16905225185956029032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51319, 10, -2 }, { 1191, 10, -2 }, { 312, 10, -2 }, { 221, 10, -2 }, { 1, 10, 0 }, { 193, 10, -2 }, { -106, 10, -2 }, { 608, 10, -2 }, { 27, 10, -2 }, { 34, 10, -2 }, { 17, 10, -1 }, { -58, 10, -2 }, { -126, 10, -2 }, { 112, 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 { 1008297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 14, 22, 4, 5, 20, 21, 11, 9, 16, 12, 10, 2, 19, 23, 17, 13, 6, 15, 18, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.14", "11 0.33", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 0.08", "18 0.66", "19 0.08", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "28 0.15", "29 0.15", "3 -0.08", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.5", "35 0.45", "4 -0.08", "5 -0.17", "6 -0.65", "7 -0.57", "8 -0.53", "9 -0.99" } }, { 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 { 5, 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 { "13", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 6 7 18 anion", "6 12 13 14 15 16 17 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 2 } } }