PC-Compounds ::= { { id { id cid 69707402 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 15, 8, 9, 32, 10, 17, 15, 18, 38, 24, 7, 8, 25, 26, 10, 11, 27, 28, 11, 29, 30, 12, 31, 13, 14, 15, 33, 34, 16, 35, 17, 36, 37, 19, 20, 21, 24, 22, 39, 23, 40, 23, 41, 42 }, order { double, single, single, single, single, double, single, single, single, triple, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -75, 10, -3 }, { -8817, 10, -4 }, { -41273, 10, -4 }, { 12956, 10, -4 }, { 35141, 10, -4 }, { -22176, 10, -4 }, { -20987, 10, -4 }, { -10744, 10, -4 }, { -4927, 10, -4 }, { -28916, 10, -4 }, { -12913, 10, -4 }, { -2374, 10, -3 }, { -10043, 10, -4 }, { -31762, 10, -4 }, { 1114, 10, -4 }, { -44534, 10, -4 }, { -4878, 10, -3 }, { 25416, 10, -4 }, { 36517, 10, -4 }, { 26464, 10, -4 }, { 48667, 10, -4 }, { 38614, 10, -4 }, { 49715, 10, -4 }, { 35757, 10, -4 }, { -22276, 10, -4 }, { -31788, 10, -4 }, { -13206, 10, -4 }, { -1457, 10, -4 }, { 5685, 10, -4 }, { -6082, 10, -4 }, { -11879, 10, -4 }, { -1587, 10, -4 }, { -8481, 10, -4 }, { -9009, 10, -4 }, { -28204, 10, -4 }, { -5096, 10, -3 }, { -58656, 10, -4 }, { 1274, 10, -3 }, { 18414, 10, -4 }, { 5742, 10, -3 }, { 39447, 10, -4 }, { 59174, 10, -4 } }, y { { 19782, 10, -4 }, { -36989, 10, -4 }, { 562, 10, -4 }, { 6976, 10, -4 }, { -12557, 10, -4 }, { -23225, 10, -4 }, { -11736, 10, -4 }, { -33359, 10, -4 }, { -2531, 10, -3 }, { 526, 10, -4 }, { -12893, 10, -4 }, { 10943, 10, -4 }, { 10566, 10, -4 }, { 22118, 10, -4 }, { 13118, 10, -4 }, { 22527, 10, -4 }, { 11591, 10, -4 }, { 7072, 10, -4 }, { 435, 10, -4 }, { 13987, 10, -4 }, { 713, 10, -4 }, { 14266, 10, -4 }, { 7629, 10, -4 }, { -6742, 10, -4 }, { -19477, 10, -4 }, { -28253, 10, -4 }, { -4234, 10, -3 }, { -29288, 10, -4 }, { -23071, 10, -4 }, { -27885, 10, -4 }, { -4663, 10, -4 }, { -44137, 10, -4 }, { 1016, 10, -4 }, { 1824, 10, -3 }, { 3059, 10, -3 }, { 31136, 10, -4 }, { 11416, 10, -4 }, { 1841, 10, -4 }, { 19378, 10, -4 }, { -4406, 10, -4 }, { 19644, 10, -4 }, { 7846, 10, -4 } }, z { { 7304, 10, -4 }, { 8633, 10, -4 }, { 5957, 10, -4 }, { -6822, 10, -4 }, { -27733, 10, -4 }, { -6737, 10, -4 }, { 3031, 10, -4 }, { -5385, 10, -4 }, { 16581, 10, -4 }, { 472, 10, -4 }, { 13745, 10, -4 }, { -7057, 10, -4 }, { -12934, 10, -4 }, { -9086, 10, -4 }, { -2828, 10, -4 }, { -3603, 10, -4 }, { 377, 10, -3 }, { -113, 10, -4 }, { -5336, 10, -4 }, { 11955, 10, -4 }, { 1511, 10, -4 }, { 18802, 10, -4 }, { 1358, 10, -3 }, { -17708, 10, -4 }, { -17041, 10, -4 }, { -5053, 10, -4 }, { -11155, 10, -4 }, { -9588, 10, -4 }, { 14946, 10, -4 }, { 27165, 10, -4 }, { 20769, 10, -4 }, { 9381, 10, -4 }, { -18088, 10, -4 }, { -2072, 10, -3 }, { -14885, 10, -4 }, { -5049, 10, -4 }, { 8259, 10, -4 }, { -15594, 10, -4 }, { 1672, 10, -3 }, { -2418, 10, -4 }, { 28203, 10, -4 }, { 18912, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427A68A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606179, 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 { 45671, 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 { "10366900 7 17775573035458700120", "11112241 14 17489009552666538632", "11370993 70 17703791474325915038", "11720765 8 16690735760824836135", "12156800 1 14566527381455062066", "12166972 35 13542171810107028480", "12236239 1 16515686623969151220", "12422481 6 17460860800838648761", "12592029 89 17968102958720821209", "12596602 18 13686002203918782748", "12633257 1 18336254738946048232", "12788726 201 17973168614748000427", "13004483 165 17693926802104282479", "13402501 40 18271533013711327950", "13544592 145 18271815579440725198", "13583140 156 16845006947761695536", "13726171 33 17608975084767590836", "140371 6 18202568397391079192", "14251757 17 18202568341075546459", "15375358 24 18273490178647213948", "16752209 62 18114180864829728235", "20600515 1 18408321103191513932", "20832881 197 17770793316182575238", "21033648 29 18269818874730996313", "22956985 138 17171513278382854323", "23559900 14 18341899576288289540", "23728640 28 18261108633962295331", "3298306 158 18189614943397139743", "338550 245 17894911772553011234", "3411729 13 17899411992310378905", "3729539 64 18053396396140220830", "469060 322 15901747115046225048", "508706 21 18339647835887105078", "5265222 85 18261688034231219614", "5309563 4 16750443677890798778", "5364581 5 17978772834585524672", "5385378 56 18192714432801937761", "5924683 9 18128522954806105999", "59755656 215 18335704915155968839", "602551 16 18334288808134560192", "81228 2 17973996551572729777", "9709674 26 18271806877742024892", "9862522 239 17823677712629355133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 975, 10, -2 }, { 331, 10, -2 }, { 176, 10, -2 }, { 467, 10, -2 }, { 318, 10, -2 }, { 46, 10, -2 }, { -493, 10, -2 }, { -51, 10, -2 }, { -297, 10, -2 }, { -38, 10, -2 }, { 204, 10, -2 }, { 47, 10, -2 }, { 185, 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 { 1006279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 8, 41, 59, 2, 43, 63, 67, 52, 15, 4, 38, 42, 70, 11, 45, 30, 35, 16, 66, 27, 49, 46, 55, 28, 60, 47, 64, 20, 51, 44, 54, 58, 18, 31, 61, 21, 22, 12, 69, 56, 26, 3, 17, 39, 7, 62, 24, 29, 34, 19, 53, 36, 50, 6, 40, 23, 65, 48, 9, 32, 14, 10, 5, 13, 33, 25, 57, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.34", "11 -0.29", "12 -0.14", "13 0.2", "14 -0.15", "15 0.57", "16 -0.15", "17 0.16", "18 0.12", "19 0.07", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.48", "3 -0.62", "31 0.15", "32 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.56", "6 0.14", "7 -0.17", "8 0.27", "9 0.41" } }, { 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 { 58, 10, -1 } }, { 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", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 18 19 20 21 22 23 rings", "6 2 6 7 8 9 11 rings", "6 3 10 12 14 16 17 rings" } } }, count { heavy-atom 24, 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 5 } } }