PC-Compounds ::= { { id { id cid 53299664 }, 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 }, element { o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 3, 8, 11, 7, 33, 12, 13, 15, 24, 7, 11, 9, 10, 19, 21, 20, 22, 12, 24, 15, 17, 16, 17, 25, 18, 18, 26, 29, 30, 23, 31, 23, 32, 34, 35, 36, 37, 38, 39, 40, 27, 41, 28, 42, 28, 43, 44 }, order { double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 6, right 12, rtop 4, rbottom 24, 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 }, conformers { { x { { -5554, 10, -4 }, { -29049, 10, -4 }, { -40993, 10, -4 }, { 108, 10, -4 }, { 14277, 10, -4 }, { -2667, 10, -3 }, { -392, 10, -2 }, { -28785, 10, -4 }, { -26242, 10, -4 }, { -31069, 10, -4 }, { -19964, 10, -4 }, { -6568, 10, -4 }, { 1302, 10, -3 }, { 34248, 10, -4 }, { 20521, 10, -4 }, { 41642, 10, -4 }, { 20839, 10, -4 }, { 35299, 10, -4 }, { -25982, 10, -4 }, { -30809, 10, -4 }, { -23759, 10, -4 }, { -33819, 10, -4 }, { -28266, 10, -4 }, { 581, 10, -4 }, { 41916, 10, -4 }, { 56279, 10, -4 }, { 55358, 10, -4 }, { 62643, 10, -4 }, { 15272, 10, -4 }, { 40618, 10, -4 }, { -24005, 10, -4 }, { -32571, 10, -4 }, { -49926, 10, -4 }, { -23076, 10, -4 }, { -31946, 10, -4 }, { -14335, 10, -4 }, { -34644, 10, -4 }, { -25698, 10, -4 }, { -43266, 10, -4 }, { -28061, 10, -4 }, { 36683, 10, -4 }, { 61927, 10, -4 }, { 61143, 10, -4 }, { 73477, 10, -4 } }, y { { -38148, 10, -4 }, { -4528, 10, -4 }, { -11115, 10, -4 }, { -2488, 10, -4 }, { -2693, 10, -3 }, { -26889, 10, -4 }, { -24671, 10, -4 }, { 9494, 10, -4 }, { 17304, 10, -4 }, { 1559, 10, -3 }, { -14703, 10, -4 }, { -14397, 10, -4 }, { -2724, 10, -4 }, { 9482, 10, -4 }, { -15629, 10, -4 }, { -3266, 10, -4 }, { 9841, 10, -4 }, { -15087, 10, -4 }, { 3121, 10, -3 }, { 29495, 10, -4 }, { 11061, 10, -4 }, { 7487, 10, -4 }, { 37306, 10, -4 }, { -27517, 10, -4 }, { 21961, 10, -4 }, { -2798, 10, -4 }, { 21609, 10, -4 }, { 9049, 10, -4 }, { 19151, 10, -4 }, { -2454, 10, -3 }, { 37447, 10, -4 }, { 34412, 10, -4 }, { -6679, 10, -4 }, { 18592, 10, -4 }, { 4319, 10, -4 }, { 5498, 10, -4 }, { 13794, 10, -4 }, { 388, 10, -4 }, { 2051, 10, -4 }, { 48133, 10, -4 }, { 31459, 10, -4 }, { -12056, 10, -4 }, { 30784, 10, -4 }, { 952, 10, -3 } }, z { { 52, 10, -3 }, { -1643, 10, -4 }, { -2649, 10, -4 }, { -379, 10, -4 }, { 661, 10, -4 }, { -344, 10, -4 }, { -1245, 10, -4 }, { -571, 10, -4 }, { -11846, 10, -4 }, { 11764, 10, -4 }, { -527, 10, -4 }, { -202, 10, -4 }, { -6, 10, -3 }, { 98, 10, -4 }, { 486, 10, -4 }, { 636, 10, -4 }, { -23, 10, -3 }, { 822, 10, -4 }, { -10783, 10, -4 }, { 12828, 10, -4 }, { -25193, 10, -4 }, { 24016, 10, -4 }, { 1554, 10, -4 }, { 354, 10, -4 }, { -76, 10, -4 }, { 971, 10, -4 }, { 255, 10, -4 }, { 785, 10, -4 }, { -629, 10, -4 }, { 1217, 10, -4 }, { -1946, 10, -3 }, { 22358, 10, -4 }, { -989, 10, -4 }, { -33122, 10, -4 }, { -27917, 10, -4 }, { -25154, 10, -4 }, { 32938, 10, -4 }, { 25887, 10, -4 }, { 23009, 10, -4 }, { 2382, 10, -4 }, { -472, 10, -4 }, { 1369, 10, -4 }, { 132, 10, -4 }, { 1029, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1252486, 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 { 45793, 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 { "10165383 225 18271254824400754529", "10670039 82 18263659501450575236", "1100329 8 17761780967726795875", "11582403 64 16157619517534159693", "12107183 9 18048308956328598762", "12390115 104 18340497694403923188", "12788726 201 18263067972009475091", "13140716 1 18263927631246381002", "14142880 1 18341338846817090321", "14251751 93 18408881824066580986", "14713325 29 18409453608657376355", "14790565 3 18409452479887611398", "15021287 119 17312819382338717108", "15119646 57 16845581910765453729", "15183329 4 18409450268185292902", "20775438 99 16183500285732811839", "21236236 1 18411981386211042100", "21279426 13 18270404876601245302", "21623110 236 18337396062011995749", "22907989 373 18270662217729308791", "22956985 138 16529484721745994619", "25019877 29 17487919997206192887", "283562 15 18409443717833243395", "350125 39 18411419526910256257", "4197921 191 18188208818913773108", "4214541 1 18410572916242697124", "469060 322 18263372537146801553", "497634 4 18201444704790606969", "5081480 168 16768755554535387028", "5104073 3 18408601453450659354", "6287921 2 18262534610159316684", "633830 44 18129098914341859798", "6371009 1 18338218467008291308", "79837 15 18260835946679037810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54047, 10, -2 }, { 1123, 10, -2 }, { 425, 10, -2 }, { 128, 10, -2 }, { 1538, 10, -2 }, { 59, 10, -2 }, { 6, 10, -2 }, { -594, 10, -2 }, { -98, 10, -2 }, { -318, 10, -2 }, { 1, 10, -2 }, { -2, 10, 0 }, { -82, 10, -2 }, { -22, 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 { 1218808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 -0.14", "11 0.27", "12 0.19", "13 0.44", "15 0.44", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.22", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 0.77", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.66", "6 -0.17", "7 -0.06", "8 0.1", "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 { 14, 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 { "9", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "5 2 3 6 7 11 rings", "6 13 14 15 16 17 18 rings", "6 14 16 25 26 27 28 rings", "6 4 5 12 13 15 24 rings", "6 8 9 10 19 20 23 rings" } } }, count { heavy-atom 28, 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 6 } } }