PC-Compounds ::= { { id { id cid 39186 }, 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, 53, 54, 55 }, element { s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 14, 9, 27, 10, 26, 29, 27, 10, 11, 12, 15, 24, 25, 9, 13, 30, 10, 31, 15, 32, 33, 14, 16, 18, 19, 17, 34, 35, 20, 36, 21, 37, 22, 38, 23, 39, 21, 40, 41, 26, 42, 26, 43, 44, 45, 46, 47, 48, 49, 28, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 8, below 31, parity counterclockwise, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 843, 10, -4 }, { -12423, 10, -4 }, { -62, 10, -3 }, { -59447, 10, -4 }, { 4519, 10, -4 }, { 17616, 10, -4 }, { 39701, 10, -4 }, { -9826, 10, -4 }, { -2912, 10, -4 }, { 4551, 10, -4 }, { 26071, 10, -4 }, { 23644, 10, -4 }, { -2316, 10, -3 }, { 16821, 10, -4 }, { 31078, 10, -4 }, { 37002, 10, -4 }, { 23287, 10, -4 }, { -23564, 10, -4 }, { -34887, 10, -4 }, { 43276, 10, -4 }, { 36393, 10, -4 }, { -3577, 10, -3 }, { -47094, 10, -4 }, { 32482, 10, -4 }, { 44864, 10, -4 }, { -47534, 10, -4 }, { -7319, 10, -4 }, { -18409, 10, -4 }, { -59185, 10, -4 }, { -11952, 10, -4 }, { 414, 10, -3 }, { 34246, 10, -4 }, { 20097, 10, -4 }, { 36796, 10, -4 }, { 22527, 10, -4 }, { 42771, 10, -4 }, { 18243, 10, -4 }, { -14564, 10, -4 }, { -34715, 10, -4 }, { 53524, 10, -4 }, { 41265, 10, -4 }, { -35387, 10, -4 }, { -56225, 10, -4 }, { 31001, 10, -4 }, { 38391, 10, -4 }, { 2281, 10, -3 }, { 51806, 10, -4 }, { 36849, 10, -4 }, { 50536, 10, -4 }, { -14214, 10, -4 }, { -23711, 10, -4 }, { -25249, 10, -4 }, { -6951, 10, -3 }, { -53468, 10, -4 }, { -5564, 10, -3 } }, y { { 8725, 10, -4 }, { 13982, 10, -4 }, { -9584, 10, -4 }, { -13799, 10, -4 }, { 1376, 10, -3 }, { -1508, 10, -4 }, { -31589, 10, -4 }, { 13472, 10, -4 }, { 12407, 10, -4 }, { -697, 10, -4 }, { -12569, 10, -4 }, { 8365, 10, -4 }, { 6143, 10, -4 }, { 14295, 10, -4 }, { -2081, 10, -3 }, { 12148, 10, -4 }, { 23981, 10, -4 }, { -7697, 10, -4 }, { 13314, 10, -4 }, { 21847, 10, -4 }, { 2782, 10, -3 }, { -14408, 10, -4 }, { 6602, 10, -4 }, { -40338, 10, -4 }, { -39333, 10, -4 }, { -7258, 10, -4 }, { 14515, 10, -4 }, { 16185, 10, -4 }, { -27973, 10, -4 }, { 24146, 10, -4 }, { 20766, 10, -4 }, { -8725, 10, -4 }, { -18777, 10, -4 }, { -14515, 10, -4 }, { -24709, 10, -4 }, { 8027, 10, -4 }, { 28531, 10, -4 }, { -13578, 10, -4 }, { 24113, 10, -4 }, { 24744, 10, -4 }, { 35328, 10, -4 }, { -25184, 10, -4 }, { 12225, 10, -4 }, { -35628, 10, -4 }, { -49333, 10, -4 }, { -43615, 10, -4 }, { -47067, 10, -4 }, { -44179, 10, -4 }, { -32892, 10, -4 }, { 16542, 10, -4 }, { 25548, 10, -4 }, { 7685, 10, -4 }, { -31516, 10, -4 }, { -3283, 10, -3 }, { -30816, 10, -4 } }, z { { -20766, 10, -4 }, { 17564, 10, -4 }, { 16291, 10, -4 }, { -965, 10, -3 }, { 33269, 10, -4 }, { 4361, 10, -4 }, { 1749, 10, -4 }, { -6617, 10, -4 }, { 7067, 10, -4 }, { 9451, 10, -4 }, { 8853, 10, -4 }, { -4148, 10, -4 }, { -7436, 10, -4 }, { -1498, 10, -3 }, { -2918, 10, -4 }, { -1793, 10, -4 }, { -22849, 10, -4 }, { -5931, 10, -4 }, { -9677, 10, -4 }, { -9629, 10, -4 }, { -20106, 10, -4 }, { -6673, 10, -4 }, { -10417, 10, -4 }, { 1101, 10, -3 }, { -9556, 10, -4 }, { -8915, 10, -4 }, { 30266, 10, -4 }, { 40206, 10, -4 }, { -8026, 10, -4 }, { -8101, 10, -4 }, { 8068, 10, -4 }, { 15049, 10, -4 }, { 15578, 10, -4 }, { -9826, 10, -4 }, { -8612, 10, -4 }, { 6432, 10, -4 }, { -31352, 10, -4 }, { -4515, 10, -4 }, { -10861, 10, -4 }, { -75, 10, -2 }, { -26254, 10, -4 }, { -5493, 10, -4 }, { -12166, 10, -4 }, { 20776, 10, -4 }, { 13137, 10, -4 }, { 7026, 10, -4 }, { -6084, 10, -4 }, { -15249, 10, -4 }, { -1637, 10, -3 }, { 50301, 10, -4 }, { 38294, 10, -4 }, { 39572, 10, -4 }, { -8878, 10, -4 }, { -16006, 10, -4 }, { 194, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000991200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1113171, 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 { 35533, 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 { "10906281 52 17023194859196407060", "11387372 6 16407889164195289830", "11421498 54 17775017820287464508", "11607047 191 14900581837841143586", "11763715 3 17845662443510714616", "12107183 9 18048878498930387429", "12160290 23 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software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 118738, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3221, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 2, 5, 8, 4, 3, 9, 6 } } } } }, 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 -0.33", "10 0.57", "11 0.3", "12 0.12", "13 -0.14", "14 0.1", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.27", "25 0.27", "26 0.08", "27 0.66", "28 0.06", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.48", "7 -0.81", "8 0.37", "9 0.34" } }, { 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 { 78, 10, -1 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "6 12 14 16 17 20 21 rings", "6 13 18 19 22 23 26 rings", "7 1 6 8 9 10 12 14 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }