PC-Compounds ::= { { id { id cid 66632891 }, 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, 50, 51, 52 }, element { o, o, n, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32 }, aid2 { 15, 21, 17, 26, 4, 8, 18, 10, 11, 14, 31, 8, 9, 10, 12, 11, 13, 14, 16, 19, 20, 15, 33, 34, 17, 17, 35, 36, 37, 38, 22, 39, 23, 40, 25, 41, 42, 24, 43, 24, 44, 31, 27, 28, 47, 48, 49, 29, 45, 30, 46, 32, 50, 32, 51, 52 }, order { single, single, single, single, single, single, single, double, single, double, triple, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { 20311, 10, -4 }, { 15929, 10, -4 }, { -42619, 10, -4 }, { -49708, 10, -4 }, { -3058, 10, -3 }, { 1303, 10, -3 }, { -27669, 10, -4 }, { -29303, 10, -4 }, { -15713, 10, -4 }, { -40648, 10, -4 }, { -18296, 10, -4 }, { -20332, 10, -4 }, { -2808, 10, -4 }, { -42038, 10, -4 }, { 7827, 10, -4 }, { -7277, 10, -4 }, { 5593, 10, -4 }, { -49593, 10, -4 }, { -13907, 10, -4 }, { -18099, 10, -4 }, { 23431, 10, -4 }, { -5251, 10, -4 }, { -9443, 10, -4 }, { -3019, 10, -4 }, { 38175, 10, -4 }, { 23052, 10, -4 }, { 43211, 10, -4 }, { 46847, 10, -4 }, { 56919, 10, -4 }, { 60555, 10, -4 }, { 5837, 10, -4 }, { 65589, 10, -4 }, { -1266, 10, -4 }, { -51239, 10, -4 }, { -863, 10, -3 }, { -45334, 10, -4 }, { -60208, 10, -4 }, { -4844, 10, -3 }, { -15537, 10, -4 }, { -23028, 10, -4 }, { 18166, 10, -4 }, { 20529, 10, -4 }, { -313, 10, -4 }, { -7803, 10, -4 }, { 3656, 10, -3 }, { 43048, 10, -4 }, { 3102, 10, -3 }, { 16397, 10, -4 }, { 27575, 10, -4 }, { 60841, 10, -4 }, { 67309, 10, -4 }, { 76263, 10, -4 } }, y { { -12651, 10, -4 }, { -40054, 10, -4 }, { 8022, 10, -4 }, { -3387, 10, -4 }, { -34246, 10, -4 }, { 59494, 10, -4 }, { -7298, 10, -4 }, { 6266, 10, -4 }, { -14398, 10, -4 }, { -13116, 10, -4 }, { -28407, 10, -4 }, { 17537, 10, -4 }, { -9023, 10, -4 }, { -27023, 10, -4 }, { -17673, 10, -4 }, { -36576, 10, -4 }, { -31413, 10, -4 }, { 20586, 10, -4 }, { 22575, 10, -4 }, { 23373, 10, -4 }, { -237, 10, -4 }, { 3345, 10, -3 }, { 34247, 10, -4 }, { 39288, 10, -4 }, { 301, 10, -4 }, { -44565, 10, -4 }, { -4492, 10, -4 }, { 5591, 10, -4 }, { -3993, 10, -4 }, { 6088, 10, -4 }, { 50437, 10, -4 }, { 1297, 10, -4 }, { 165, 10, -3 }, { -32498, 10, -4 }, { -4739, 10, -3 }, { 25822, 10, -4 }, { 18658, 10, -4 }, { 2646, 10, -3 }, { 18132, 10, -4 }, { 19557, 10, -4 }, { 1009, 10, -4 }, { 804, 10, -3 }, { 37262, 10, -4 }, { 38689, 10, -4 }, { -8667, 10, -4 }, { 9338, 10, -4 }, { -51276, 10, -4 }, { -50083, 10, -4 }, { -36121, 10, -4 }, { -7732, 10, -4 }, { 10201, 10, -4 }, { 1682, 10, -4 } }, z { { -7767, 10, -4 }, { -79, 10, -2 }, { 4063, 10, -4 }, { 4941, 10, -4 }, { 533, 10, -4 }, { -4025, 10, -4 }, { 915, 10, -4 }, { 1654, 10, -4 }, { -1438, 10, -4 }, { 3018, 10, -4 }, { -1447, 10, -4 }, { 445, 10, -4 }, { -3545, 10, -4 }, { 28, 10, -2 }, { -5713, 10, -4 }, { -3668, 10, -4 }, { -5772, 10, -4 }, { 5735, 10, -4 }, { 11756, 10, -4 }, { -12026, 10, -4 }, { -1462, 10, -4 }, { 10593, 10, -4 }, { -13187, 10, -4 }, { -1877, 10, -4 }, { 1271, 10, -4 }, { 3597, 10, -4 }, { 13365, 10, -4 }, { -8286, 10, -4 }, { 159, 10, -2 }, { -5752, 10, -4 }, { -3062, 10, -4 }, { 6342, 10, -4 }, { -3829, 10, -4 }, { 4246, 10, -4 }, { -3798, 10, -4 }, { 14329, 10, -4 }, { 7524, 10, -4 }, { -3406, 10, -4 }, { 21546, 10, -4 }, { -20937, 10, -4 }, { 8102, 10, -4 }, { -8055, 10, -4 }, { 195, 10, -2 }, { -22976, 10, -4 }, { 20878, 10, -4 }, { -17754, 10, -4 }, { 278, 10, -4 }, { 10311, 10, -4 }, { 8895, 10, -4 }, { 25312, 10, -4 }, { -13197, 10, -4 }, { 8314, 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 "03F8BCBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1178505, 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 { 50907, 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 18198059171403152743", "100830 39 18338231562996618544", "10256941 240 17756677782175663860", "10670039 82 18410303489076643702", "10675989 125 17399227552765703445", "1100329 8 18267311000476590357", "11513181 2 17555181603100987268", "12156800 1 15836824024396286736", "12788726 201 18261674861424084746", "13140716 1 18340766069229247104", "13402501 40 18201718457569009568", "13773456 30 17685760342471075284", "14068700 675 18057311998150072479", "14117953 113 18411140195186095437", "14466204 15 18411701027741667018", "14784336 7 17903333133911249122", "15320467 1 18338801092080834276", "15961568 22 18411982451205111398", "18336668 15 18115028622670547053", "19611394 137 17970645183970523971", "20642791 178 18263943166670877597", "21033648 29 17774712169256642010", "21796203 349 17902551303390591904", "22113638 7 18339079397049557004", "22311459 1 18339081618139135583", "23559900 14 17913208663377585239", "24771293 8 18272374119170037537", "25019877 29 17131836533331245158", "3380486 145 18337123272012500225", "3504750 166 18268690806630553306", "4409770 3 18116414991037905989", "469060 322 18339938055485438664", "474144 1 17823997803662286452", "9961470 85 17762047749525655828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 1101, 10, -2 }, { 712, 10, -2 }, { 108, 10, -2 }, { 1336, 10, -2 }, { 488, 10, -2 }, { 11, 10, -2 }, { -132, 10, -2 }, { 311, 10, -2 }, { -155, 10, -2 }, { -125, 10, -2 }, { 66, 10, -2 }, { 38, 10, -2 }, { -25, 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 { 1401053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3326, 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, 12, 7, 14, 19, 3, 20, 10, 18, 21, 15, 2, 16, 11, 4, 17, 13, 9, 5, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.29", "11 0.31", "12 0.05", "13 -0.15", "14 0.16", "15 0.08", "16 -0.15", "17 0.08", "18 0.26", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 0.07", "25 -0.14", "26 0.28", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.31", "30 -0.15", "31 0.48", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.71", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.56", "8 -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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 4 7 8 10 rings", "6 12 19 20 22 23 24 rings", "6 25 27 28 29 30 32 rings", "6 5 7 9 10 11 14 rings", "6 9 11 13 15 16 17 rings" } } }, count { heavy-atom 32, 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 } } }