PC-Compounds ::= { { id { id cid 69599141 }, 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 { o, o, o, o, n, n, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 14, 20, 48, 18, 9, 18, 32, 14, 15, 35, 10, 12, 11, 13, 11, 14, 16, 17, 29, 13, 30, 31, 20, 33, 34, 21, 36, 22, 37, 19, 24, 25, 38, 39, 23, 40, 23, 41, 42, 26, 43, 27, 44, 28, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 14, right 11, rtop 8, rbottom 29, parity any, type planar } }, 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 { { -19018, 10, -4 }, { -104, 10, -4 }, { -21807, 10, -4 }, { 27784, 10, -4 }, { 2468, 10, -3 }, { 2033, 10, -4 }, { -31837, 10, -4 }, { -11074, 10, -4 }, { 11041, 10, -4 }, { -4191, 10, -3 }, { 3582, 10, -4 }, { -32166, 10, -4 }, { -18683, 10, -4 }, { 3831, 10, -4 }, { -4811, 10, -4 }, { -53959, 10, -4 }, { -3965, 10, -3 }, { 32247, 10, -4 }, { 46925, 10, -4 }, { -19706, 10, -4 }, { -63748, 10, -4 }, { -49439, 10, -4 }, { -61487, 10, -4 }, { 55702, 10, -4 }, { 51923, 10, -4 }, { 69478, 10, -4 }, { 65697, 10, -4 }, { 74475, 10, -4 }, { 8609, 10, -4 }, { -40967, 10, -4 }, { -15047, 10, -4 }, { 29185, 10, -4 }, { -314, 10, -4 }, { -3042, 10, -4 }, { 5525, 10, -4 }, { -55934, 10, -4 }, { -30381, 10, -4 }, { -24683, 10, -4 }, { -24231, 10, -4 }, { -73125, 10, -4 }, { -47687, 10, -4 }, { -69108, 10, -4 }, { 52, 10, -1 }, { 45463, 10, -4 }, { 76314, 10, -4 }, { 69595, 10, -4 }, { 852, 10, -2 }, { -31412, 10, -4 } }, y { { 10027, 10, -4 }, { -8824, 10, -4 }, { -17753, 10, -4 }, { -14832, 10, -4 }, { 77, 10, -2 }, { -12795, 10, -4 }, { 13061, 10, -4 }, { 18683, 10, -4 }, { 7545, 10, -4 }, { 4951, 10, -4 }, { 18389, 10, -4 }, { 2356, 10, -3 }, { 27212, 10, -4 }, { -5423, 10, -4 }, { -25524, 10, -4 }, { 251, 10, -3 }, { -488, 10, -4 }, { -3561, 10, -4 }, { -1386, 10, -4 }, { -23818, 10, -4 }, { -5372, 10, -4 }, { -837, 10, -3 }, { -10812, 10, -4 }, { -11862, 10, -4 }, { 11132, 10, -4 }, { -982, 10, -3 }, { 13175, 10, -4 }, { 2698, 10, -4 }, { 27832, 10, -4 }, { 28101, 10, -4 }, { 35099, 10, -4 }, { 16611, 10, -4 }, { -31354, 10, -4 }, { -30717, 10, -4 }, { -9164, 10, -4 }, { 6594, 10, -4 }, { 1303, 10, -4 }, { -33564, 10, -4 }, { -1752, 10, -3 }, { -7286, 10, -4 }, { -12596, 10, -4 }, { -16949, 10, -4 }, { -21674, 10, -4 }, { 19467, 10, -4 }, { -17974, 10, -4 }, { 22898, 10, -4 }, { 4284, 10, -4 }, { -16718, 10, -4 } }, z { { -1193, 10, -4 }, { -11511, 10, -4 }, { 26411, 10, -4 }, { -4024, 10, -4 }, { 83, 10, -3 }, { 11206, 10, -4 }, { 2138, 10, -4 }, { 5637, 10, -4 }, { 1764, 10, -4 }, { -4091, 10, -4 }, { 4522, 10, -4 }, { 1102, 10, -3 }, { 13291, 10, -4 }, { -373, 10, -4 }, { 11358, 10, -4 }, { 25, 10, -2 }, { -16734, 10, -4 }, { -2021, 10, -4 }, { -2855, 10, -4 }, { 13725, 10, -4 }, { -3553, 10, -4 }, { -22788, 10, -4 }, { -16197, 10, -4 }, { -65, 10, -4 }, { -6444, 10, -4 }, { -862, 10, -4 }, { -7242, 10, -4 }, { -4451, 10, -4 }, { 6529, 10, -4 }, { 15354, 10, -4 }, { 1973, 10, -3 }, { 2688, 10, -4 }, { 19462, 10, -4 }, { 1885, 10, -4 }, { 20031, 10, -4 }, { 12381, 10, -4 }, { -2213, 10, -3 }, { 13689, 10, -4 }, { 6029, 10, -4 }, { 1582, 10, -4 }, { -32638, 10, -4 }, { -2091, 10, -3 }, { 2789, 10, -4 }, { -9032, 10, -4 }, { 1317, 10, -4 }, { -10113, 10, -4 }, { -5088, 10, -4 }, { 27515, 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 "0425FFA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704023, 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 { 50754, 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 { "10076449 9 17203331143693815536", "10119406 146 18337121047077827766", "10595046 47 18272652312475027812", "11135609 187 18260261924056768481", "11991303 11 17240773924939799730", "12166972 35 18335700559421691492", "12236239 1 18411700954700764804", "12788726 201 18342170029645487955", "13533116 47 18337667526110802138", "13583140 156 16153719729562243256", "13631057 29 18060696174264420893", "13673619 4 16558742447388243569", "13782708 43 16271912844307023711", "13947920 75 18341324552490962418", "14068700 675 17989203767515452217", "14674994 50 16199580436813522767", "14767858 380 18411135853031752500", "14787075 74 18412261714131005784", "14856354 85 17917990620335569975", "14931854 50 18336249203223587119", "15183329 4 18260263045354553458", "15461852 350 17775569728845195460", "1577012 14 18339084792240773452", "15849732 13 16732984236558576670", "16087824 20 17987237734770221481", "17492 54 18040983047875874931", "19958102 18 18113622240415308894", "21150785 3 17775286093136087300", "21236236 1 18272655614561125416", "21267235 1 18131348653130470493", "21796203 349 17842863241715156083", "23402539 116 18412263909080905025", "23522609 53 17843993478806894536", "23559900 14 18264768933814702496", "3383291 50 18412541024692691114", "3633792 109 17968369044418149534", "4015057 19 18337113461785651832", "4258327 124 17314246612497026764", "4325135 7 18273215283407478740", "4409770 3 18115315595622420443", "44802255 64 16660362588660723675", "484989 97 18044095881406562115", "563151 97 17969498200353723285", "59755656 520 17967809466215028523", "9862886 166 18186805815626373875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1764, 10, -2 }, { 247, 10, -2 }, { 158, 10, -2 }, { 1979, 10, -2 }, { 42, 10, -2 }, { 17, 10, -2 }, { -201, 10, -2 }, { -769, 10, -2 }, { -141, 10, -2 }, { 128, 10, -2 }, { -243, 10, -2 }, { -76, 10, -2 }, { -124, 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 { 1174466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2952, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 19, 11, 42, 41, 4, 31, 37, 21, 13, 49, 20, 17, 16, 32, 46, 39, 45, 8, 47, 51, 50, 27, 43, 18, 30, 48, 40, 2, 23, 22, 28, 36, 10, 14, 44, 26, 15, 38, 3, 34, 35, 29, 25, 33, 9, 24, 5, 12, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.28", "10 0.05", "11 -0.11", "12 -0.15", "13 -0.15", "14 0.62", "15 0.3", "16 -0.15", "17 -0.15", "18 0.54", "19 0.09", "2 -0.57", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.37", "35 0.37", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "5 -0.54", "6 -0.73", "7 0.09", "8 0.09", "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 { 9, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 12 13 rings", "6 10 16 17 21 22 23 rings", "6 19 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }