PC-Compounds ::= { { id { id cid 1793927 }, 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 { cl, f, f, f, 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 }, charge { { aid 7, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 32 }, aid2 { 26, 18, 18, 18, 16, 17, 13, 31, 31, 10, 13, 14, 12, 12, 13, 15, 18, 19, 20, 16, 33, 21, 22, 23, 24, 34, 25, 35, 22, 36, 37, 27, 28, 26, 31, 26, 38, 29, 39, 30, 40, 32, 41, 32, 42, 43 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 33, rbottom 16, parity opposite, 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 }, conformers { { x { { 54648, 10, -4 }, { -387, 10, -4 }, { 19406, 10, -4 }, { 17399, 10, -4 }, { -2518, 10, -3 }, { -3061, 10, -4 }, { 33478, 10, -4 }, { 13454, 10, -4 }, { 17886, 10, -4 }, { 22321, 10, -4 }, { -456, 10, -4 }, { 11759, 10, -4 }, { 3946, 10, -4 }, { 26431, 10, -4 }, { -13025, 10, -4 }, { -24989, 10, -4 }, { -37419, 10, -4 }, { 12057, 10, -4 }, { 22045, 10, -4 }, { 39527, 10, -4 }, { -36142, 10, -4 }, { -44544, 10, -4 }, { -40173, 10, -4 }, { 30644, 10, -4 }, { 48128, 10, -4 }, { 43687, 10, -4 }, { -52472, 10, -4 }, { -30582, 10, -4 }, { -55152, 10, -4 }, { -33264, 10, -4 }, { 2558, 10, -3 }, { -45549, 10, -4 }, { -15435, 10, -4 }, { 12087, 10, -4 }, { 43199, 10, -4 }, { -38352, 10, -4 }, { -54538, 10, -4 }, { 58257, 10, -4 }, { -60163, 10, -4 }, { -20917, 10, -4 }, { -64715, 10, -4 }, { -25794, 10, -4 }, { -47636, 10, -4 } }, y { { -3587, 10, -3 }, { 50637, 10, -4 }, { 51943, 10, -4 }, { 48051, 10, -4 }, { 6445, 10, -4 }, { -506, 10, -4 }, { -47935, 10, -4 }, { -38901, 10, -4 }, { 10137, 10, -4 }, { 23048, 10, -4 }, { 23058, 10, -4 }, { 30697, 10, -4 }, { 913, 10, -3 }, { -716, 10, -4 }, { 27418, 10, -4 }, { 19175, 10, -4 }, { 1987, 10, -4 }, { 45349, 10, -4 }, { -13564, 10, -4 }, { 1071, 10, -4 }, { 23467, 10, -4 }, { 12079, 10, -4 }, { -11789, 10, -4 }, { -24482, 10, -4 }, { -9847, 10, -4 }, { -22625, 10, -4 }, { -17424, 10, -4 }, { -19678, 10, -4 }, { -30812, 10, -4 }, { -33066, 10, -4 }, { -3784, 10, -3 }, { -38633, 10, -4 }, { 37885, 10, -4 }, { -15051, 10, -4 }, { 10919, 10, -4 }, { 33305, 10, -4 }, { 11474, 10, -4 }, { -8233, 10, -4 }, { -116, 10, -2 }, { -15724, 10, -4 }, { -3515, 10, -3 }, { -39157, 10, -4 }, { -49056, 10, -4 } }, z { { 5907, 10, -4 }, { -488, 10, -3 }, { 4152, 10, -4 }, { -17209, 10, -4 }, { -563, 10, -4 }, { 4705, 10, -4 }, { -2917, 10, -4 }, { -8138, 10, -4 }, { 765, 10, -4 }, { -2013, 10, -4 }, { 151, 10, -4 }, { -2388, 10, -4 }, { 2277, 10, -4 }, { 193, 10, -3 }, { 538, 10, -4 }, { 3164, 10, -4 }, { 3312, 10, -4 }, { -5086, 10, -4 }, { -147, 10, -3 }, { 6523, 10, -4 }, { 9194, 10, -4 }, { 9362, 10, -4 }, { 362, 10, -4 }, { -293, 10, -4 }, { 77, 10, -2 }, { 4294, 10, -4 }, { 3907, 10, -4 }, { -6069, 10, -4 }, { 1054, 10, -4 }, { -8923, 10, -4 }, { -3985, 10, -4 }, { -5362, 10, -4 }, { -692, 10, -4 }, { -552, 10, -3 }, { 9304, 10, -4 }, { 13082, 10, -4 }, { 13435, 10, -4 }, { 11303, 10, -4 }, { 8916, 10, -4 }, { -9073, 10, -4 }, { 3825, 10, -4 }, { -1393, 10, -3 }, { -7587, 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 "001B5F8700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1074757, 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 { 50846, 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 { "10290309 65 17114385836473185194", "10319688 45 18193552273129999200", "10622 236 17771047587539060431", "11014199 57 18411139112827475395", "11069576 57 18051117396556534999", "11135926 11 17905602556180510173", "11136131 41 17903060476591035362", "11756154 67 18195535796196382727", "11963148 33 18263923229559881498", "12107183 9 18341061744386106385", "138480 1 18410574023895996559", "13911987 19 17108478706459638789", "144659 178 18409173203359643894", "14790565 3 17329431056797009565", "15250474 111 18269838786726036811", "15320467 1 18339642372894770191", "15361156 5 18045239162813741522", "15400415 2 16897363111187656164", "15927050 60 17475515448944558268", "17492 89 18338516451839482867", "17627616 140 17690552413534683511", "18608769 82 18268990878963140922", "19301676 85 18121491368158479343", "19311894 1 18265048029611945139", "19315092 285 16843308258986652611", "19319366 153 17620470650766029781", "20028762 73 17982735478427650308", "21133410 52 18125426765087009694", "21796203 349 17975736932044715978", "229767 44 17982178816464580265", "23559900 14 18339631326670778225", "3246872 21 18198054983441625055", "325973 47 18050004686278818091", "3882209 13 17979032142850826543", "4409770 3 17756700841337819285", "463206 1 18335990765713051547", "5080951 261 17101982319400497330", "5265222 85 16970290440049929974", "56633871 153 18339932502609436041", "613672 6 18266153098557493647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60515, 10, -2 }, { 1133, 10, -2 }, { 81, 10, -1 }, { 88, 10, -2 }, { 238, 10, -2 }, { 479, 10, -2 }, { 8, 10, -2 }, { -1438, 10, -2 }, { -236, 10, -2 }, { -265, 10, -2 }, { 237, 10, -2 }, { 4, 10, -2 }, { 23, 10, -2 }, { -153, 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 { 1346949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3232, 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, 11, 29, 28, 18, 27, 13, 6, 33, 31, 22, 8, 9, 16, 20, 12, 26, 32, 4, 23, 34, 2, 24, 15, 5, 30, 3, 19, 7, 14, 10, 25, 17, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.51", "11 0.03", "12 0.37", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 0.09", "18 1.08", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.18", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.98", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.9", "8 -0.9", "9 -0.11" } }, { 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 { 52, 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 { "10", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 31 anion", "5 5 16 17 21 22 rings", "5 9 10 11 12 13 rings", "6 14 19 20 24 25 26 rings", "6 23 27 28 29 30 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }