PC-Compounds ::= { { id { id cid 9908880 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, f, o, n, n, n, n, n, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29 }, aid2 { 23, 25, 16, 20, 5, 18, 19, 16, 7, 18, 19, 10, 22, 28, 22, 29, 29, 12, 13, 14, 15, 16, 17, 30, 31, 32, 33, 34, 35, 36, 37, 38, 18, 39, 21, 22, 40, 41, 23, 24, 26, 25, 42, 27, 27, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -3316, 10, -3 }, { -43664, 10, -4 }, { 19984, 10, -4 }, { -12285, 10, -4 }, { -2713, 10, -4 }, { -22115, 10, -4 }, { -31848, 10, -4 }, { 35526, 10, -4 }, { 35742, 10, -4 }, { 46581, 10, -4 }, { 27499, 10, -4 }, { 13132, 10, -4 }, { 34937, 10, -4 }, { 34116, 10, -4 }, { 28521, 10, -4 }, { 9222, 10, -4 }, { 2887, 10, -4 }, { -104, 10, -2 }, { -25797, 10, -4 }, { 16702, 10, -4 }, { -32199, 10, -4 }, { 29366, 10, -4 }, { -35687, 10, -4 }, { -34892, 10, -4 }, { -41077, 10, -4 }, { -41871, 10, -4 }, { -44566, 10, -4 }, { 31798, 10, -4 }, { 4626, 10, -3 }, { 36812, 10, -4 }, { 29513, 10, -4 }, { 44817, 10, -4 }, { 2814, 10, -3 }, { 35918, 10, -4 }, { 43957, 10, -4 }, { 24358, 10, -4 }, { 39049, 10, -4 }, { 2377, 10, -3 }, { 4039, 10, -4 }, { 11034, 10, -4 }, { 10678, 10, -4 }, { -32232, 10, -4 }, { -44585, 10, -4 }, { -4938, 10, -3 }, { 40156, 10, -4 }, { 29392, 10, -4 }, { 23132, 10, -4 }, { 53932, 10, -4 } }, y { { 771, 10, -4 }, { -28894, 10, -4 }, { 585, 10, -4 }, { 13152, 10, -4 }, { 3644, 10, -4 }, { 32615, 10, -4 }, { 2286, 10, -3 }, { -26204, 10, -4 }, { -24028, 10, -4 }, { -32875, 10, -4 }, { 26971, 10, -4 }, { 229, 10, -2 }, { 2001, 10, -3 }, { 22974, 10, -4 }, { 42215, 10, -4 }, { 8637, 10, -4 }, { 31495, 10, -4 }, { 26704, 10, -4 }, { 11302, 10, -4 }, { -13133, 10, -4 }, { -1563, 10, -4 }, { -21116, 10, -4 }, { -6408, 10, -4 }, { -9156, 10, -4 }, { -21599, 10, -4 }, { -18851, 10, -4 }, { -26447, 10, -4 }, { -25303, 10, -4 }, { -31258, 10, -4 }, { 9363, 10, -4 }, { 21098, 10, -4 }, { 24564, 10, -4 }, { 26303, 10, -4 }, { 12257, 10, -4 }, { 27742, 10, -4 }, { 4561, 10, -3 }, { 45324, 10, -4 }, { 47729, 10, -4 }, { 42181, 10, -4 }, { -14608, 10, -4 }, { -16719, 10, -4 }, { -5521, 10, -4 }, { -22624, 10, -4 }, { -36136, 10, -4 }, { -28603, 10, -4 }, { -14906, 10, -4 }, { -31751, 10, -4 }, { -35484, 10, -4 } }, z { { -23942, 10, -4 }, { 20802, 10, -4 }, { -1742, 10, -4 }, { 798, 10, -4 }, { -642, 10, -4 }, { 3412, 10, -4 }, { 2573, 10, -4 }, { 6553, 10, -4 }, { -1519, 10, -3 }, { 2908, 10, -4 }, { 1119, 10, -4 }, { 1108, 10, -4 }, { 12661, 10, -4 }, { -12195, 10, -4 }, { 2903, 10, -4 }, { -45, 10, -3 }, { 247, 10, -3 }, { 2336, 10, -4 }, { 1019, 10, -4 }, { -3255, 10, -4 }, { -295, 10, -4 }, { -4278, 10, -4 }, { -12899, 10, -4 }, { 11091, 10, -4 }, { 987, 10, -3 }, { -14119, 10, -4 }, { -2734, 10, -4 }, { 20452, 10, -4 }, { -10337, 10, -4 }, { 11079, 10, -4 }, { 22131, 10, -4 }, { 14098, 10, -4 }, { -20768, 10, -4 }, { -13332, 10, -4 }, { -13118, 10, -4 }, { 12465, 10, -4 }, { 2923, 10, -4 }, { -5301, 10, -4 }, { 3701, 10, -4 }, { -12539, 10, -4 }, { 5183, 10, -4 }, { 20988, 10, -4 }, { -23933, 10, -4 }, { -3681, 10, -4 }, { 26678, 10, -4 }, { 228, 10, -2 }, { 22098, 10, -4 }, { -16652, 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 "0097329000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692381, 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 { 51089, 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 { "10090160 65 18050282871072728884", "1100329 8 18194968439711841833", "11135609 12 18408323280718236585", "11135926 11 18196083567745481477", "11227688 84 18124879207636968687", "11578080 2 17677036954770922244", "11991303 11 17323238590499135396", "12107183 9 18199488579859130433", "12553582 1 18121496847655092154", "12788726 201 17614851708482885274", "12969540 37 18408321073484600902", "13140716 1 18270403780535492449", "13257819 37 17682984424136041516", "13911987 19 17832140902615585901", "14251757 5 17976548216954261886", "14508693 111 18115581544339828994", "14844126 61 17904202525232168954", "14863182 85 17975987779583576268", "17492 89 18412822490926102791", "17909252 39 18340219565207054506", "20028762 73 17262728079801635935", "20101258 96 18269004093716998462", "20693207 138 18040994046934004119", "20775530 9 18261396628567505151", "21315759 227 18187642535227142026", "21458453 9 17984953009245907714", "221490 88 18410863152720563598", "22440779 20 17170714075474163185", "23366157 5 18260833687526109596", "23559900 14 18339351981385962009", "25222932 49 17839460334558073687", "3383291 50 18198618827554676647", "3737641 26 18268164212914844271", "4280585 95 18192418685358433674", "463206 1 18193844747481336772", "5265222 85 16107576173382978718", "5486654 36 18337682892844183491", "57307002 85 17387984328293692369", "613672 6 18267006272515797326", "6669772 16 17981894348228200964", "6673363 416 18270129990758884422", "86090 222 17759540140921426251", "9709674 26 18410288103865615297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54152, 10, -2 }, { 1022, 10, -2 }, { 566, 10, -2 }, { 148, 10, -2 }, { 433, 10, -2 }, { 42, 10, -2 }, { -2, 10, -2 }, { -876, 10, -2 }, { 2, 10, -1 }, { -602, 10, -2 }, { -66, 10, -2 }, { 49, 10, -2 }, { -109, 10, -2 }, { 63, 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 { 1192734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2979, 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 { 4, 59, 49, 74, 81, 60, 41, 71, 46, 80, 79, 13, 31, 43, 75, 30, 64, 29, 28, 77, 47, 62, 54, 15, 34, 27, 19, 76, 53, 63, 36, 33, 39, 67, 22, 51, 61, 55, 56, 32, 66, 57, 11, 5, 44, 40, 18, 12, 6, 37, 9, 69, 52, 50, 45, 35, 38, 10, 42, 7, 68, 70, 20, 26, 48, 8, 21, 16, 14, 25, 17, 2, 78, 3, 58, 1, 65, 72, 73, 24, 23 } } } } }, 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 -0.19", "10 -0.71", "11 0.14", "12 -0.12", "16 0.59", "17 -0.11", "18 0.14", "19 0.13", "2 -0.19", "20 0.46", "21 0.05", "22 0.01", "23 0.19", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 0.26", "29 0.37", "3 -0.43", "39 0.15", "4 0.51", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.65", "6 -0.34", "7 -0.34", "8 0.31", "9 -0.57" } }, { 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 { "9", "3 4 6 18 cation", "3 4 7 19 cation", "3 8 9 22 cation", "3 9 10 29 cation", "4 11 13 14 15 hydrophobe", "5 4 6 7 18 19 rings", "5 8 9 10 22 29 rings", "6 21 23 24 25 26 27 rings", "6 4 5 12 16 17 18 rings" } } }, count { heavy-atom 29, 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 } } }