PC-Compounds ::= { { id { id cid 1725831 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 25, 26, 26, 26 }, aid2 { 5, 7, 15, 23, 23, 6, 7, 6, 10, 11, 8, 13, 14, 10, 12, 18, 27, 12, 28, 29, 16, 30, 17, 31, 16, 17, 32, 33, 34, 35, 36, 21, 22, 23, 24, 25, 26, 24, 37, 25, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 35799, 10, -4 }, { -27657, 10, -4 }, { -29326, 10, -4 }, { 35841, 10, -4 }, { 51063, 10, -4 }, { 49067, 10, -4 }, { 28061, 10, -4 }, { 1368, 10, -3 }, { 74843, 10, -4 }, { 63882, 10, -4 }, { 60316, 10, -4 }, { 73106, 10, -4 }, { 6733, 10, -4 }, { 6756, 10, -4 }, { -14098, 10, -4 }, { -7162, 10, -4 }, { -7139, 10, -4 }, { 88589, 10, -4 }, { -49206, 10, -4 }, { -76519, 10, -4 }, { -57278, 10, -4 }, { -54334, 10, -4 }, { -34502, 10, -4 }, { -71087, 10, -4 }, { -68142, 10, -4 }, { -91284, 10, -4 }, { 652, 10, -2 }, { 59072, 10, -4 }, { 81674, 10, -4 }, { 11912, 10, -4 }, { 11573, 10, -4 }, { -12525, 10, -4 }, { -12486, 10, -4 }, { 95145, 10, -4 }, { 92912, 10, -4 }, { 88444, 10, -4 }, { -53163, 10, -4 }, { -48031, 10, -4 }, { -7751, 10, -3 }, { -7226, 10, -3 }, { -93744, 10, -4 }, { -95892, 10, -4 }, { -95749, 10, -4 } }, y { { -13985, 10, -4 }, { 3612, 10, -4 }, { -8889, 10, -4 }, { 11218, 10, -4 }, { -6522, 10, -4 }, { 7035, 10, -4 }, { 1046, 10, -4 }, { 1702, 10, -4 }, { -4028, 10, -4 }, { -12251, 10, -4 }, { 15122, 10, -4 }, { 9484, 10, -4 }, { 12232, 10, -4 }, { -8186, 10, -4 }, { 2988, 10, -4 }, { 12876, 10, -4 }, { -7543, 10, -4 }, { -9849, 10, -4 }, { -1798, 10, -4 }, { 292, 10, -4 }, { -11982, 10, -4 }, { 9395, 10, -4 }, { -2907, 10, -4 }, { -10926, 10, -4 }, { 10452, 10, -4 }, { 1413, 10, -4 }, { -22806, 10, -4 }, { 25691, 10, -4 }, { 15843, 10, -4 }, { 2004, 10, -3 }, { -16488, 10, -4 }, { 21104, 10, -4 }, { -15241, 10, -4 }, { -4631, 10, -4 }, { -9093, 10, -4 }, { -20391, 10, -4 }, { -20775, 10, -4 }, { 17497, 10, -4 }, { -18904, 10, -4 }, { 1926, 10, -3 }, { 7111, 10, -4 }, { -8463, 10, -4 }, { 643, 10, -3 } }, z { { 4193, 10, -4 }, { 5751, 10, -4 }, { -13848, 10, -4 }, { -1286, 10, -4 }, { 1268, 10, -4 }, { -1509, 10, -4 }, { 1588, 10, -4 }, { 266, 10, -3 }, { -1309, 10, -4 }, { 1418, 10, -4 }, { -4227, 10, -4 }, { -4097, 10, -4 }, { -3278, 10, -4 }, { 9637, 10, -4 }, { 4741, 10, -4 }, { -2237, 10, -4 }, { 10676, 10, -4 }, { -1208, 10, -4 }, { -2754, 10, -4 }, { 534, 10, -4 }, { -739, 10, -3 }, { 3473, 10, -4 }, { -4535, 10, -4 }, { -5728, 10, -4 }, { 5136, 10, -4 }, { 2332, 10, -4 }, { 362, 10, -3 }, { -6412, 10, -4 }, { -6191, 10, -4 }, { -8795, 10, -4 }, { 1471, 10, -3 }, { -6886, 10, -4 }, { 16176, 10, -4 }, { -8263, 10, -4 }, { 8819, 10, -4 }, { -4181, 10, -4 }, { -12255, 10, -4 }, { 7013, 10, -4 }, { -9363, 10, -4 }, { 9992, 10, -4 }, { 11356, 10, -4 }, { 3427, 10, -4 }, { -6311, 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 "001A558700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811562, 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 { 3052, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 13614516360407083218", "10050765 1 18047468920147920528", "10066227 49 17988368057754420190", "10299344 5 18341894090944963895", "10319688 140 17459740433398940530", "106641 1 10231752297178178717", "11135926 11 18341321232671387551", "11315181 36 18343586253301121201", "11524674 6 15769772477077314533", "11719270 70 17418095399699095494", "12089408 11 18202283614898315333", "12236239 1 18342175574717311393", "12516196 113 18342736325695261920", "12741549 16 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"23035841 295 18273213105674170183", "232437 2 18411139129886265515", "23516275 137 18057626307867820451", "23522609 53 18198649729027441337", "23559900 14 18262798600836069264", "249057 3 17489584588599966513", "255183 451 18124319303681023326", "335352 9 18259991470825813566", "33684 2 18408603651761504331", "34797466 226 16558754546543699248", "4073 2 18041565844156168922", "4325135 7 18410573980930389038", "4339292 15 16414905466694875311", "4340502 62 14707204418303713928", "44389302 135 17917707952002444662", "5283156 175 18060421300905456902", "5758199 1 17894630353452781387", "59520757 100 16009325304477750354", "59682541 35 11095879380331526047", "59755656 520 17821725065614377627", "6081469 158 16805319969243430078", "67123 10 18410856572556385497", "8209 1 18409167709784878408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5222, 10, -1 }, { 283, 10, -1 }, { 14, 10, -1 }, { 86, 10, -2 }, { 767, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { -222, 10, -2 }, { 257, 10, -2 }, { -1, 10, 0 }, { 7, 10, -2 }, { 5, 10, -1 }, { -13, 10, -2 }, { -111, 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 { 1148107, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2834, 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 { 2, 16, 30, 26, 24, 21, 14, 23, 7, 29, 10, 17, 4, 28, 1, 22, 25, 8, 31, 5, 15, 13, 3, 27, 9, 18, 19, 12, 6, 11, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.14", "19 0.09", "2 -0.23", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.63", "24 -0.15", "25 -0.15", "26 0.14", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 0.04", "6 0.23", "7 0.33", "8 0.05", "9 -0.14" } }, { 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 { 4, 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 { "6", "1 3 acceptor", "1 4 acceptor", "5 1 4 5 6 7 rings", "6 19 20 21 22 24 25 rings", "6 5 6 9 10 11 12 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 26, 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 } } }