PC-Compounds ::= { { id { id cid 65350198 }, 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 { cl, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 19, 10, 21, 9, 10, 24, 15, 32, 33, 21, 34, 35, 8, 10, 22, 23, 11, 12, 13, 16, 15, 25, 17, 26, 14, 27, 19, 21, 18, 20, 28, 18, 29, 30, 20, 31 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -54367, 10, -4 }, { 11084, 10, -4 }, { -47918, 10, -4 }, { -1016, 10, -4 }, { 47906, 10, -4 }, { -54658, 10, -4 }, { 22044, 10, -4 }, { 34034, 10, -4 }, { -13642, 10, -4 }, { 10291, 10, -4 }, { 35415, 10, -4 }, { 43749, 10, -4 }, { -23726, 10, -4 }, { -36347, 10, -4 }, { 46513, 10, -4 }, { -16179, 10, -4 }, { 54845, 10, -4 }, { 56229, 10, -4 }, { -38884, 10, -4 }, { -28799, 10, -4 }, { -46574, 10, -4 }, { 24713, 10, -4 }, { 19228, 10, -4 }, { -57, 10, -4 }, { 27823, 10, -4 }, { 42777, 10, -4 }, { -21754, 10, -4 }, { -8903, 10, -4 }, { 62408, 10, -4 }, { 64922, 10, -4 }, { -30626, 10, -4 }, { 55947, 10, -4 }, { 40862, 10, -4 }, { -53639, 10, -4 }, { -61893, 10, -4 } }, y { { 9124, 10, -4 }, { 20893, 10, -4 }, { -23872, 10, -4 }, { 271, 10, -3 }, { -27245, 10, -4 }, { -1086, 10, -3 }, { 5717, 10, -4 }, { 2123, 10, -4 }, { 4133, 10, -4 }, { 1087, 10, -3 }, { -10825, 10, -4 }, { 11742, 10, -4 }, { -505, 10, -3 }, { -3622, 10, -4 }, { -14153, 10, -4 }, { 1474, 10, -3 }, { 8414, 10, -4 }, { -4534, 10, -4 }, { 6987, 10, -4 }, { 16169, 10, -4 }, { -13461, 10, -4 }, { 13598, 10, -4 }, { -2903, 10, -4 }, { -5312, 10, -4 }, { -18314, 10, -4 }, { 21869, 10, -4 }, { -13332, 10, -4 }, { 22242, 10, -4 }, { 15905, 10, -4 }, { -7003, 10, -4 }, { 24488, 10, -4 }, { -29666, 10, -4 }, { -34221, 10, -4 }, { -2434, 10, -4 }, { -17389, 10, -4 } }, z { { -15728, 10, -4 }, { 169, 10, -4 }, { -2972, 10, -4 }, { 8915, 10, -4 }, { -10847, 10, -4 }, { 14667, 10, -4 }, { 15357, 10, -4 }, { 6978, 10, -4 }, { 3152, 10, -4 }, { 72, 10, -2 }, { 1976, 10, -4 }, { 4212, 10, -4 }, { 608, 10, -3 }, { 315, 10, -4 }, { -5792, 10, -4 }, { -5544, 10, -4 }, { -3554, 10, -4 }, { -8555, 10, -4 }, { -8379, 10, -4 }, { -11308, 10, -4 }, { 366, 10, -3 }, { 22518, 10, -4 }, { 21522, 10, -4 }, { 15099, 10, -4 }, { 412, 10, -3 }, { 8035, 10, -4 }, { 12858, 10, -4 }, { -83, 10, -2 }, { -5712, 10, -4 }, { -14596, 10, -4 }, { -18065, 10, -4 }, { -16482, 10, -4 }, { -8849, 10, -4 }, { 20235, 10, -4 }, { 17487, 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 "03E52A3600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746217, 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 { 40596, 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 { "10498660 4 17603578591577739188", "11128504 68 16660647362282398588", "12236239 1 15339117965722498600", "12390115 104 18045489821706513621", "12596602 18 13758066403316264270", "12633257 1 14836118870941889504", "13103583 49 16988575627467371491", "13402501 40 18341899597093654494", "13631057 29 14057580032522659393", "13914758 101 16343702098338554857", "13955234 65 17774151435796430952", "14251718 22 18040435520670056348", "14251732 14 17240772812811626059", "14251758 9 14908189620459409593", "14528608 73 16805603681233307684", "14573314 32 18335417950340895164", "14790565 3 17613427845178645845", "15348495 7 9871458833815181516", "15537594 2 17632855335203891446", "17349148 13 16056598784995783117", "17844677 252 18343024401678263841", "17870717 6 18261390027656081693", "18222031 100 16343696634517740208", "193927 3 17775010042433857734", "20621476 21 18336558195523370259", "20645477 70 18342742893122127234", "20871999 31 17967251996402000168", "21033650 10 17241897480258338724", "21267235 1 18040718121735099427", "22061861 79 18342173349697412062", "2215653 11 18341883078975975261", "22393880 68 18187643540650285898", "22950370 63 18272940426806429688", "2297311 6 18259706709724439161", "23503953 91 13183016332846664728", "23557571 272 18113900476770127552", "23559900 14 18335974350712237773", "239999 70 18408601475051822944", "2767999 5 13695587771621804750", "2838139 119 13984661451743603894", "2871803 45 18338515245048306282", "3004659 81 18261672576601761858", "314194 84 17775563139553155302", "33382 64 18202008737260455466", "34797466 226 17968106351570814124", "351380 3 16558750109636266900", "46194498 28 18114467872114933980", "465052 167 17560808740640401398", "474 4 12468643824518886656", "4990 188 18333728009880749912", "5104073 3 17917711241482013840", "5281201 14 18334298652268369252", "543368 44 15430040963364056357", "5924683 9 9582934879480163093", "59755656 215 18260542321471720931", "960060 61 18342171146890963508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40736, 10, -2 }, { 1528, 10, -2 }, { 208, 10, -2 }, { 128, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { -1, 10, -2 }, { 516, 10, -2 }, { 389, 10, -2 }, { -8, 10, -2 }, { 5, 10, -1 }, { -41, 10, -2 }, { 0, 10, 0 }, { 228, 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 { 862905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2275, 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 { 3, 98, 97, 32, 25, 50, 109, 101, 100, 55, 67, 103, 75, 108, 59, 31, 91, 21, 10, 73, 23, 66, 45, 30, 47, 76, 33, 105, 86, 111, 71, 74, 83, 11, 99, 56, 28, 5, 102, 48, 69, 41, 81, 2, 80, 70, 112, 106, 40, 53, 61, 22, 17, 110, 77, 51, 34, 92, 24, 49, 29, 88, 44, 54, 16, 43, 14, 7, 95, 72, 79, 19, 107, 13, 15, 52, 57, 104, 90, 4, 38, 35, 96, 85, 94, 82, 6, 78, 20, 62, 37, 18, 63, 65, 36, 46, 60, 39, 42, 26, 93, 58, 84, 87, 27, 64, 89, 8, 9, 68, 1, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 0.54", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.37", "35 0.37", "4 -0.55", "5 -0.9", "6 -0.8", "7 0.2", "8 -0.14", "9 0.12" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "6 8 11 12 15 17 18 rings", "6 9 13 14 16 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 6 } } }