PC-Compounds ::= { { id { id cid 39885433 }, 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 { s, o, 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, c, c, 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, 3, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 7, 11, 15, 20, 24, 48, 24, 7, 12, 7, 9, 10, 9, 13, 14, 30, 24, 31, 32, 12, 18, 19, 16, 33, 17, 34, 16, 17, 35, 36, 22, 37, 23, 38, 21, 39, 40, 25, 26, 23, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 10, right 9, rtop 8, rbottom 30, 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 }, conformers { { x { { -35037, 10, -4 }, { 33455, 10, -4 }, { -672, 10, -2 }, { -51265, 10, -4 }, { -24948, 10, -4 }, { -30877, 10, -4 }, { -29751, 10, -4 }, { -6246, 10, -4 }, { -20304, 10, -4 }, { -44822, 10, -4 }, { -30622, 10, -4 }, { -25388, 10, -4 }, { 845, 10, -4 }, { 7, 10, -4 }, { 20438, 10, -4 }, { 14187, 10, -4 }, { 13349, 10, -4 }, { -31713, 10, -4 }, { -21105, 10, -4 }, { 39229, 10, -4 }, { 53594, 10, -4 }, { -27401, 10, -4 }, { -22164, 10, -4 }, { -54351, 10, -4 }, { 56986, 10, -4 }, { 63555, 10, -4 }, { 70339, 10, -4 }, { 76909, 10, -4 }, { 803, 10, -2 }, { -22106, 10, -4 }, { -48836, 10, -4 }, { -44454, 10, -4 }, { -3899, 10, -4 }, { -5292, 10, -4 }, { 19659, 10, -4 }, { 17547, 10, -4 }, { -35794, 10, -4 }, { -16995, 10, -4 }, { 33961, 10, -4 }, { 389, 10, -2 }, { -28158, 10, -4 }, { -1886, 10, -3 }, { 49316, 10, -4 }, { 61042, 10, -4 }, { 72981, 10, -4 }, { 84665, 10, -4 }, { 90697, 10, -4 }, { -73462, 10, -4 } }, y { { 7909, 10, -4 }, { -9682, 10, -4 }, { -17625, 10, -4 }, { -16066, 10, -4 }, { 4991, 10, -4 }, { -15594, 10, -4 }, { -1545, 10, -4 }, { -20664, 10, -4 }, { -24535, 10, -4 }, { -21713, 10, -4 }, { 22203, 10, -4 }, { 18626, 10, -4 }, { -25122, 10, -4 }, { -12519, 10, -4 }, { -13286, 10, -4 }, { -21433, 10, -4 }, { -883, 10, -3 }, { 35615, 10, -4 }, { 28855, 10, -4 }, { -1337, 10, -4 }, { 1267, 10, -4 }, { 45543, 10, -4 }, { 4223, 10, -3 }, { -18115, 10, -4 }, { 12272, 10, -4 }, { -7322, 10, -4 }, { 14687, 10, -4 }, { -4907, 10, -4 }, { 6099, 10, -4 }, { -35234, 10, -4 }, { -18078, 10, -4 }, { -32652, 10, -4 }, { -31467, 10, -4 }, { -9045, 10, -4 }, { -2493, 10, -3 }, { -2491, 10, -4 }, { 38277, 10, -4 }, { 26378, 10, -4 }, { 8281, 10, -4 }, { -6225, 10, -4 }, { 55987, 10, -4 }, { 50086, 10, -4 }, { 19024, 10, -4 }, { -15944, 10, -4 }, { 23252, 10, -4 }, { -11598, 10, -4 }, { 7977, 10, -4 }, { -154, 10, -2 } }, z { { -16282, 10, -4 }, { 3532, 10, -4 }, { 306, 10, -4 }, { 16389, 10, -4 }, { 7274, 10, -4 }, { -4068, 10, -4 }, { -3046, 10, -4 }, { -1577, 10, -4 }, { -3373, 10, -4 }, { -6502, 10, -4 }, { -7709, 10, -4 }, { 4753, 10, -4 }, { 9578, 10, -4 }, { -11018, 10, -4 }, { 1852, 10, -4 }, { 11293, 10, -4 }, { -9304, 10, -4 }, { -1172, 10, -3 }, { 13492, 10, -4 }, { -6499, 10, -4 }, { -3026, 10, -4 }, { -2884, 10, -4 }, { 9564, 10, -4 }, { 4731, 10, -4 }, { 4846, 10, -4 }, { -767, 10, -3 }, { 8075, 10, -4 }, { -444, 10, -3 }, { 3431, 10, -4 }, { -4064, 10, -4 }, { -16029, 10, -4 }, { -7068, 10, -4 }, { 17025, 10, -4 }, { -19853, 10, -4 }, { 20005, 10, -4 }, { -17036, 10, -4 }, { -21423, 10, -4 }, { 23238, 10, -4 }, { -7069, 10, -4 }, { -16328, 10, -4 }, { -5795, 10, -4 }, { 16304, 10, -4 }, { 8545, 10, -4 }, { -1379, 10, -3 }, { 14209, 10, -4 }, { -805, 10, -3 }, { 5947, 10, -4 }, { 7522, 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 "02609A7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858928, 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 { 45803, 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 { "10050765 1 18266177227953372462", "100830 39 18411980239961507588", "10165383 225 16845580829061630255", "10369192 42 16988851591573688878", "10670039 82 18411415103568714608", "10816530 145 18270689782782416307", "11045977 3 12179847234228325854", "11135609 187 18048869707380986509", "11315181 36 13479133505714996886", "11434127 23 18058445418233719748", "11477941 20 18058713831940030876", "11505856 67 17771904931709745401", "12107183 9 17831008036619844746", "12128747 34 18342176657734918006", "12390115 104 18334860468329221694", "12655364 131 16878766220317582794", "12664476 115 18131348644556438168", "12741549 16 17531532083815422607", "12788726 201 18334288760969457395", "13073987 5 18335137562624322126", "13560911 43 18261668281207373784", "13726171 33 18270966721893939017", "14068700 675 18261675990625801221", "14118638 360 18260829276805751514", "14251764 75 17838903628980957969", "14739800 52 18338779158040946250", "14932701 244 18413111662378609081", "14950920 106 14635456873955647156", "15183329 4 18272368660213817478", "15338160 23 18270690770830460089", "15347590 135 18040722488999922355", "15419008 47 18059856216253154480", "18608769 82 18413388748178032161", "19611394 137 17972327480053695899", "20721686 146 15625123953528246283", "21033648 144 18043805386064321013", "21315764 268 18272367620636520728", "22956985 138 17250911620301854971", "249057 3 10519988166351164114", "25019877 29 17131567140593416823", "2747138 104 18261685868876787818", "283562 15 18335420145660312867", "2838139 119 18271239427285395588", "4197921 191 18260552264547559348", "469060 322 18188226350632561705", "48014 12 18186806863841475060", "5104073 3 18041273258652925402", "5283173 99 18343019983137526416", "6299153 45 18117549636299919186", "7808743 9 18268429036034609001", "9980921 221 18269576978895523516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57807, 10, -2 }, { 1811, 10, -2 }, { 467, 10, -2 }, { 125, 10, -2 }, { 3866, 10, -2 }, { 558, 10, -2 }, { 2, 10, -2 }, { 54, 10, -2 }, { 39, 10, -2 }, { -822, 10, -2 }, { 67, 10, -2 }, { -8, 10, -1 }, { 21, 10, -2 }, { 98, 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 { 1253084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 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 { 1, 29, 15, 50, 11, 74, 26, 62, 32, 30, 54, 77, 13, 76, 72, 14, 53, 78, 43, 28, 44, 63, 61, 34, 81, 71, 70, 6, 19, 12, 73, 21, 51, 24, 33, 38, 56, 48, 27, 55, 59, 79, 75, 35, 37, 20, 68, 49, 64, 80, 40, 58, 16, 46, 42, 65, 36, 3, 41, 25, 18, 9, 4, 22, 7, 5, 8, 60, 2, 67, 69, 10, 17, 52, 66, 23, 31, 57, 39, 45, 47 } } } } }, 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 -0.08", "10 0.2", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.42", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.57", "6 -0.09", "7 0.33", "8 0.03", "9 -0.18" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 24 anion", "5 1 5 7 11 12 rings", "6 11 12 18 19 22 23 rings", "6 21 25 26 27 28 29 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 29, 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 } } }