PC-Compounds ::= { { id { id cid 20110817 }, 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, 56, 57, 58, 59, 60 }, element { s, o, o, o, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 19, 23, 31, 22, 29, 32, 28, 33, 34, 11, 12, 15, 13, 14, 16, 16, 22, 34, 59, 60, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 18, 20, 43, 21, 44, 22, 24, 23, 45, 23, 46, 25, 47, 26, 27, 28, 48, 30, 49, 29, 30, 50, 51, 52, 53, 34, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 1, lbottom 22, right 24, rtop 25, rbottom 47, parity same, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 5306, 10, -4 }, { -95386, 10, -4 }, { 11011, 10, -4 }, { 62386, 10, -4 }, { 54822, 10, -4 }, { 84076, 10, -4 }, { -46479, 10, -4 }, { -21033, 10, -4 }, { -6885, 10, -4 }, { 94414, 10, -4 }, { -42785, 10, -4 }, { -36825, 10, -4 }, { -32902, 10, -4 }, { -22559, 10, -4 }, { -58763, 10, -4 }, { -907, 10, -3 }, { -64896, 10, -4 }, { -64938, 10, -4 }, { 15084, 10, -4 }, { -77205, 10, -4 }, { -77246, 10, -4 }, { 6531, 10, -4 }, { -83379, 10, -4 }, { 28411, 10, -4 }, { 37324, 10, -4 }, { 41941, 10, -4 }, { 41133, 10, -4 }, { 50364, 10, -4 }, { 54175, 10, -4 }, { 4956, 10, -3 }, { -10114, 10, -3 }, { 7092, 10, -3 }, { 50466, 10, -4 }, { 83566, 10, -4 }, { -38322, 10, -4 }, { -51601, 10, -4 }, { -37439, 10, -4 }, { -39051, 10, -4 }, { -37662, 10, -4 }, { -30094, 10, -4 }, { -20065, 10, -4 }, { -15865, 10, -4 }, { -60425, 10, -4 }, { -6035, 10, -3 }, { -81952, 10, -4 }, { -8147, 10, -3 }, { 33672, 10, -4 }, { 38664, 10, -4 }, { 37562, 10, -4 }, { 52018, 10, -4 }, { -103438, 10, -4 }, { -94882, 10, -4 }, { -110655, 10, -4 }, { 73771, 10, -4 }, { 65896, 10, -4 }, { 54101, 10, -4 }, { 39603, 10, -4 }, { 5495, 10, -3 }, { 103571, 10, -4 }, { 9375, 10, -3 } }, y { { 10876, 10, -4 }, { -24751, 10, -4 }, { 48409, 10, -4 }, { -1962, 10, -3 }, { -6807, 10, -4 }, { -36351, 10, -4 }, { 1227, 10, -4 }, { 14648, 10, -4 }, { 33724, 10, -4 }, { -25335, 10, -4 }, { 9314, 10, -4 }, { 179, 10, -4 }, { 2028, 10, -3 }, { 1948, 10, -4 }, { -5297, 10, -4 }, { 20957, 10, -4 }, { -7491, 10, -4 }, { -9641, 10, -4 }, { 24915, 10, -4 }, { -14026, 10, -4 }, { -16177, 10, -4 }, { 37048, 10, -4 }, { -18369, 10, -4 }, { 25195, 10, -4 }, { 13452, 10, -4 }, { 8773, 10, -4 }, { 7029, 10, -4 }, { -2334, 10, -4 }, { -8757, 10, -4 }, { -4075, 10, -4 }, { -28932, 10, -4 }, { -2169, 10, -3 }, { 314, 10, -4 }, { -28635, 10, -4 }, { 2844, 10, -4 }, { 14167, 10, -4 }, { -9643, 10, -4 }, { 7832, 10, -4 }, { 27313, 10, -4 }, { 25912, 10, -4 }, { -6307, 10, -4 }, { 1391, 10, -4 }, { -4102, 10, -4 }, { -822, 10, -3 }, { -15679, 10, -4 }, { -19318, 10, -4 }, { 34692, 10, -4 }, { 14166, 10, -4 }, { 10528, 10, -4 }, { -8954, 10, -4 }, { -20391, 10, -4 }, { -36379, 10, -4 }, { -33814, 10, -4 }, { -12188, 10, -4 }, { -28134, 10, -4 }, { 10647, 10, -4 }, { -295, 10, -4 }, { -4614, 10, -4 }, { -29276, 10, -4 }, { -19013, 10, -4 } }, z { { -1226, 10, -4 }, { 2722, 10, -4 }, { -3596, 10, -4 }, { -543, 10, -4 }, { 22926, 10, -4 }, { 2227, 10, -4 }, { 309, 10, -4 }, { -973, 10, -4 }, { -2393, 10, -4 }, { -15132, 10, -4 }, { -11329, 10, -4 }, { 11273, 10, -4 }, { -7352, 10, -4 }, { 6072, 10, -4 }, { 913, 10, -4 }, { -1576, 10, -4 }, { 13248, 10, -4 }, { -10816, 10, -4 }, { -2254, 10, -4 }, { 13854, 10, -4 }, { -10209, 10, -4 }, { -2837, 10, -4 }, { 2125, 10, -4 }, { -2519, 10, -4 }, { -1967, 10, -4 }, { 10335, 10, -4 }, { -13748, 10, -4 }, { 10858, 10, -4 }, { -923, 10, -4 }, { -13226, 10, -4 }, { -9647, 10, -4 }, { -11782, 10, -4 }, { 34492, 10, -4 }, { -7306, 10, -4 }, { -18982, 10, -4 }, { -15698, 10, -4 }, { 16122, 10, -4 }, { 18811, 10, -4 }, { -409, 10, -4 }, { -16333, 10, -4 }, { -713, 10, -4 }, { 1474, 10, -3 }, { 22553, 10, -4 }, { -20563, 10, -4 }, { 23488, 10, -4 }, { -19692, 10, -4 }, { -3179, 10, -4 }, { 19167, 10, -4 }, { -23405, 10, -4 }, { -22612, 10, -4 }, { -16107, 10, -4 }, { -14682, 10, -4 }, { -7299, 10, -4 }, { -16478, 10, -4 }, { -19079, 10, -4 }, { 34479, 10, -4 }, { 35757, 10, -4 }, { 43182, 10, -4 }, { -13244, 10, -4 }, { -23046, 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 "0132DDE100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1315515, 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 { 60908, 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 { "10 15 13830140529057542521", "10066227 49 18339080519080590919", "10319688 67 15123235477139526933", "10411042 1 18410858745968931028", "10533779 1 9079110025633987374", "10533779 47 14764362500657303902", "10838868 160 8718551571378553359", "10981352 41 18343862238391735886", "11607047 74 18264773341295518044", "117089 54 18337680728233621426", "11761917 87 18261690259145598635", "12124843 1 17458627744864006210", "12522641 68 11530776907085413720", "12728208 25 18343024436596905587", "13248334 5 18122629619742931804", "13383665 225 15430858958041856631", "13533116 47 18269276940516634865", "13627175 4 18187647968281592323", "13692115 27 18410292493032847012", "13782708 43 18114456855872005133", "13974486 7 18410285905059637998", "14118638 360 18261959651525652733", "14202775 3 18044939220480660211", "14359421 15 17895192173271505658", "14565420 104 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doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65428, 10, -2 }, { 3192, 10, -2 }, { 439, 10, -2 }, { 173, 10, -2 }, { 2609, 10, -2 }, { 214, 10, -2 }, { -141, 10, -2 }, { -4739, 10, -2 }, { 331, 10, -2 }, { -453, 10, -2 }, { 139, 10, -2 }, { -24, 10, -1 }, { -53, 10, -2 }, { 132, 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 { 13931, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3667, 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 "2012.02.08" }, value ivec { 3, 13, 7, 38, 26, 35, 19, 34, 24, 31, 17, 30, 15, 32, 27, 33, 21, 4, 23, 18, 9, 28, 25, 12, 36, 22, 20, 11, 16, 37, 14, 29, 6, 8, 10, 1, 2, 5 } } } } }, 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 -0.24", "10 -0.8", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.1", "16 0.64", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.77", "23 0.08", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.57", "30 -0.15", "31 0.28", "32 0.34", "33 0.28", "34 0.57", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "59 0.37", "6 -0.57", "60 0.37", "7 -0.84", "8 -0.79", "9 -0.66" } }, { 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 { 94, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 9 16 19 22 rings", "6 15 17 18 20 21 23 rings", "6 25 26 27 28 29 30 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 2 } } }