PC-Compounds ::= { { id { id cid 3712981 }, 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, 49 }, element { s, o, o, o, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 2, 3, 5, 12, 27, 8, 9, 10, 25, 20, 27, 46, 10, 11, 29, 13, 14, 17, 30, 31, 32, 15, 16, 21, 33, 22, 34, 18, 35, 19, 36, 23, 37, 20, 38, 20, 39, 24, 40, 24, 41, 26, 42, 43, 26, 44, 45, 28, 47, 48, 49 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 29, parity any, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -1102, 10, -4 }, { -3713, 10, -4 }, { 5, 10, -3 }, { 62543, 10, -4 }, { -13329, 10, -4 }, { -42596, 10, -4 }, { 4899, 10, -3 }, { -27331, 10, -4 }, { -11564, 10, -4 }, { -35634, 10, -4 }, { -33467, 10, -4 }, { 13642, 10, -4 }, { -9817, 10, -4 }, { -11658, 10, -4 }, { 24181, 10, -4 }, { 14885, 10, -4 }, { -35491, 10, -4 }, { 35963, 10, -4 }, { 26666, 10, -4 }, { 37205, 10, -4 }, { -8111, 10, -4 }, { -9951, 10, -4 }, { -43223, 10, -4 }, { -8178, 10, -4 }, { -49993, 10, -4 }, { -50642, 10, -4 }, { 60544, 10, -4 }, { 71134, 10, -4 }, { -27245, 10, -4 }, { -43452, 10, -4 }, { -27463, 10, -4 }, { -34703, 10, -4 }, { -10306, 10, -4 }, { -12885, 10, -4 }, { 23488, 10, -4 }, { 6757, 10, -4 }, { -29636, 10, -4 }, { 43674, 10, -4 }, { 27495, 10, -4 }, { -6871, 10, -4 }, { -9979, 10, -4 }, { -43458, 10, -4 }, { -6876, 10, -4 }, { -55582, 10, -4 }, { -56734, 10, -4 }, { 49115, 10, -4 }, { 74144, 10, -4 }, { 79877, 10, -4 }, { 67228, 10, -4 } }, y { { 14889, 10, -4 }, { 29179, 10, -4 }, { 9413, 10, -4 }, { -7905, 10, -4 }, { 6125, 10, -4 }, { -452, 10, -3 }, { 2422, 10, -4 }, { 10973, 10, -4 }, { -8252, 10, -4 }, { 6883, 10, -4 }, { 6375, 10, -4 }, { 11213, 10, -4 }, { -1534, 10, -3 }, { -14558, 10, -4 }, { 4901, 10, -4 }, { 14592, 10, -4 }, { 14927, 10, -4 }, { 1967, 10, -4 }, { 11661, 10, -4 }, { 5348, 10, -4 }, { -29172, 10, -4 }, { -28391, 10, -4 }, { 1089, 10, -3 }, { -35697, 10, -4 }, { -8123, 10, -4 }, { -843, 10, -4 }, { -3813, 10, -4 }, { -5145, 10, -4 }, { 21948, 10, -4 }, { 10743, 10, -4 }, { 9638, 10, -4 }, { -4476, 10, -4 }, { -10853, 10, -4 }, { -8953, 10, -4 }, { 2166, 10, -4 }, { 1951, 10, -3 }, { 24036, 10, -4 }, { -2929, 10, -4 }, { 1435, 10, -3 }, { -34884, 10, -4 }, { -33467, 10, -4 }, { 16868, 10, -4 }, { -4647, 10, -3 }, { -17352, 10, -4 }, { -4186, 10, -4 }, { 52, 10, -2 }, { 4777, 10, -4 }, { -10286, 10, -4 }, { -10939, 10, -4 } }, z { { -15393, 10, -4 }, { -13953, 10, -4 }, { -28874, 10, -4 }, { -2496, 10, -4 }, { -6676, 10, -4 }, { 2741, 10, -4 }, { 13801, 10, -4 }, { -7909, 10, -4 }, { -6074, 10, -4 }, { 4067, 10, -4 }, { -21118, 10, -4 }, { -68, 10, -2 }, { -17833, 10, -4 }, { 6243, 10, -4 }, { -13408, 10, -4 }, { 6675, 10, -4 }, { 15224, 10, -4 }, { -654, 10, -3 }, { 13544, 10, -4 }, { 6935, 10, -4 }, { -17254, 10, -4 }, { 6823, 10, -4 }, { 26053, 10, -4 }, { -4927, 10, -4 }, { 13468, 10, -4 }, { 25239, 10, -4 }, { 8894, 10, -4 }, { 19549, 10, -4 }, { -8107, 10, -4 }, { -22355, 10, -4 }, { -2967, 10, -3 }, { -21856, 10, -4 }, { -27669, 10, -4 }, { 15464, 10, -4 }, { -23897, 10, -4 }, { 11952, 10, -4 }, { 1575, 10, -3 }, { -12322, 10, -4 }, { 24043, 10, -4 }, { -26408, 10, -4 }, { 16424, 10, -4 }, { 35114, 10, -4 }, { -4478, 10, -4 }, { 12328, 10, -4 }, { 33558, 10, -4 }, { 23592, 10, -4 }, { 23025, 10, -4 }, { 15463, 10, -4 }, { 27962, 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 "0038A7D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885942, 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 { 40617, 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 { "10692045 39 17417259715053914046", "11370993 144 17989483048570196882", "11552529 35 17769642428514791462", "12422481 6 18263925436766084186", "12633257 1 18273208733777517856", "12788726 201 17477783728437527655", "13004483 165 16911420864642248839", "13726171 33 17981632630174917788", "13782708 43 14056717938081097592", "14020679 6 17774998016567815922", "14251764 30 16081377392029669178", "15064986 96 18190738626911551571", "15238133 3 17561092410303832528", "16110190 28 18335986467051901880", "17357779 13 8358257046720082159", "17974551 9 17559949007993548968", "19319366 153 16955383694559562276", "20715895 44 14404361464046958249", "20771845 38 18115572760614822130", "21033648 29 17632033995095169241", "21304304 249 17677061243354520707", "21403212 168 18342736274255491563", "22956985 138 18042982964827516603", "244849 19 16700924684989761534", "25222932 49 15799665067648613795", "2818148 4 17315932223324305206", "2838139 119 15123508069185236304", "392239 28 17845106241257370643", "465052 167 17386870450754535457", "5104073 3 18128520747920689256", "5265222 85 18335422379412123958", "54039377 194 17458345209541895106", "6081469 158 14129052634613183667", "6786 2 13699755891654703423", "7226269 152 16988844951876003264", "7970288 3 16877657955435466602", "999808 66 17749107747696797242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1231, 10, -2 }, { 275, 10, -2 }, { 255, 10, -2 }, { 1809, 10, -2 }, { 269, 10, -2 }, { 57, 10, -2 }, { -32, 10, -1 }, { -1036, 10, -2 }, { -182, 10, -2 }, { -22, 10, -2 }, { -137, 10, -2 }, { -68, 10, -2 }, { -58, 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 { 1162363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3058, 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, 129, 118, 114, 100, 131, 109, 56, 122, 73, 115, 138, 108, 117, 97, 82, 22, 88, 44, 74, 112, 72, 79, 105, 135, 76, 39, 55, 6, 120, 125, 9, 21, 103, 113, 65, 92, 126, 51, 75, 107, 42, 104, 66, 137, 90, 31, 106, 29, 119, 15, 32, 80, 98, 110, 95, 4, 101, 102, 94, 81, 7, 77, 87, 13, 139, 33, 19, 64, 34, 70, 86, 26, 53, 58, 17, 84, 43, 132, 134, 89, 99, 54, 116, 124, 23, 140, 18, 133, 30, 111, 16, 59, 130, 71, 60, 127, 38, 41, 91, 10, 128, 96, 14, 85, 27, 52, 123, 50, 49, 28, 12, 25, 61, 20, 121, 24, 8, 62, 69, 67, 5, 2, 136, 11, 78, 3, 63, 93, 47, 83, 35, 40, 45, 57, 68, 36, 37, 48, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 0.17", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.57", "28 0.06", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "5 -0.69", "6 -0.62", "7 -0.55", "8 0.5", "9 0.2" } }, { 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 { 7, 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 acceptor", "1 6 acceptor", "1 7 donor", "6 12 15 16 18 19 20 rings", "6 6 10 17 23 25 26 rings", "6 9 13 14 21 22 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }