PC-Compounds ::= { { id { id cid 4237220 }, 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 }, element { o, o, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 19, 36, 21, 37, 5, 8, 12, 5, 6, 9, 10, 7, 11, 8, 22, 23, 13, 24, 14, 25, 15, 26, 27, 28, 29, 14, 30, 31, 16, 32, 17, 18, 19, 33, 20, 34, 21, 21, 35 }, order { single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 11, ltop 6, lbottom 26, right 15, rtop 16, rbottom 32, parity any, 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 }, conformers { { x { { 55724, 10, -4 }, { 64557, 10, -4 }, { -40276, 10, -4 }, { -2328, 10, -3 }, { -36745, 10, -4 }, { -14085, 10, -4 }, { -18254, 10, -4 }, { -31579, 10, -4 }, { -19634, 10, -4 }, { -46252, 10, -4 }, { 43, 10, -4 }, { -54142, 10, -4 }, { -29183, 10, -4 }, { -42447, 10, -4 }, { 9802, 10, -4 }, { 2391, 10, -3 }, { 33208, 10, -4 }, { 28447, 10, -4 }, { 46837, 10, -4 }, { 42077, 10, -4 }, { 51273, 10, -4 }, { -11339, 10, -4 }, { -35245, 10, -4 }, { -9419, 10, -4 }, { -56692, 10, -4 }, { 2289, 10, -4 }, { -56965, 10, -4 }, { -55171, 10, -4 }, { -60535, 10, -4 }, { -26269, 10, -4 }, { -49827, 10, -4 }, { 6882, 10, -4 }, { 29894, 10, -4 }, { 21617, 10, -4 }, { 45471, 10, -4 }, { 63957, 10, -4 }, { 69773, 10, -4 } }, y { { -8462, 10, -4 }, { 567, 10, -3 }, { -12676, 10, -4 }, { 391, 10, -3 }, { 272, 10, -4 }, { -6145, 10, -4 }, { -19373, 10, -4 }, { -22372, 10, -4 }, { 17417, 10, -4 }, { 9983, 10, -4 }, { -345, 10, -3 }, { -16973, 10, -4 }, { 2706, 10, -3 }, { 23351, 10, -4 }, { -3858, 10, -4 }, { -1429, 10, -4 }, { -6145, 10, -4 }, { 5681, 10, -4 }, { -379, 10, -3 }, { 8032, 10, -4 }, { 3297, 10, -4 }, { -27355, 10, -4 }, { -3255, 10, -3 }, { 20758, 10, -4 }, { 7632, 10, -4 }, { -1166, 10, -4 }, { -14461, 10, -4 }, { -27783, 10, -4 }, { -11992, 10, -4 }, { 3749, 10, -3 }, { 30901, 10, -4 }, { -6435, 10, -4 }, { -11701, 10, -4 }, { 9683, 10, -4 }, { 13592, 10, -4 }, { -3342, 10, -4 }, { -847, 10, -4 } }, z { { -17173, 10, -4 }, { 5066, 10, -4 }, { 124, 10, -4 }, { 1262, 10, -4 }, { -97, 10, -3 }, { 4546, 10, -4 }, { 5552, 10, -4 }, { 3257, 10, -4 }, { 109, 10, -4 }, { -4265, 10, -4 }, { 7067, 10, -4 }, { -2085, 10, -4 }, { -3182, 10, -4 }, { -5362, 10, -4 }, { -2295, 10, -4 }, { -424, 10, -4 }, { -9772, 10, -4 }, { 10755, 10, -4 }, { -7967, 10, -4 }, { 12559, 10, -4 }, { 3199, 10, -4 }, { 8095, 10, -4 }, { 3942, 10, -4 }, { 1744, 10, -4 }, { -6062, 10, -4 }, { 1745, 10, -3 }, { -12349, 10, -4 }, { -778, 10, -4 }, { 5259, 10, -4 }, { -4044, 10, -4 }, { -7919, 10, -4 }, { -12473, 10, -4 }, { -18523, 10, -4 }, { 182, 10, -2 }, { 21256, 10, -4 }, { -16667, 10, -4 }, { 109, 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 "0040A7A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 769946, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25406, 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 { "10319926 262 18266718282595140042", "10411042 1 18047472520370478971", "10498660 4 18336260150399067249", "10670039 82 18114185211684707342", "10680689 15 18335991921206674411", "10912923 1 17095242540454368706", "10937287 8 17689714160910684673", "11089746 13 17458345260690943188", "11315181 36 17603586369789476650", "12107183 9 17683508551499778994", "12236239 1 17312818282135609322", "12390115 104 18197503931233045721", "12403259 415 18059851792246876672", "12596602 18 16226058785528481913", "12616971 3 16298387955344538412", "12788726 201 16953119778938547194", "13073987 5 18334008376692653354", "13402501 40 18273495684388852121", "13403585 85 18410005580943258384", "13583140 156 18060415824579522702", "13760787 5 15626222420592543488", "14573314 32 18412827967288635878", "14790565 3 17764873490314793049", "15042514 8 18191590963799495163", "15961568 22 18117555343948199012", "17844677 252 18409452513820426344", "18927931 339 18336269028576489919", "19489759 90 18334855025983061282", "200 152 16200433554767568594", "20645477 56 18409168775411618977", "20645477 70 17203335477363433358", "21033648 29 17917698115766791640", "21033650 10 18043835116471456564", "21065201 7 18410009940414217698", "21267235 1 18334862770526735179", "21792961 116 18060146432163278540", "22061861 79 17560806502841101526", "22122407 14 15140966132196479719", "22393880 68 18341899541638777614", "2297311 6 18410581707951198183", "23402539 116 18335695057530869215", "23557571 272 18413672430446270441", "23559900 14 18342457002692026906", "3268164 11 18335692849901822533", "3298306 158 18201439130103054934", "341906 21 18334006181937952144", "34797466 226 18200327627247841716", "3545911 37 18411420579077107825", "4214541 1 18409729547521215576", "441001 317 18409727352640057032", "5104073 3 18335703780251024778", "5281201 14 18202006542743208928", "5283173 99 18341330007210165720", "542803 24 17167865266173072646", "573450 72 18113889455794115946", "6327066 14 17897432901450701453", "90127 26 18334584568156686320", "9981440 41 18187086131189249227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 1403, 10, -2 }, { 223, 10, -2 }, { 102, 10, -2 }, { 1384, 10, -2 }, { 57, 10, -2 }, { -1, 10, -1 }, { 36, 10, -2 }, { -199, 10, -2 }, { -428, 10, -2 }, { -8, 10, -2 }, { 137, 10, -2 }, { -5, 10, -2 }, { 134, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 917832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 8, 3, 6, 2, 7, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 -0.15", "11 -0.18", "12 0.49", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.21", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "5 0.36", "6 0.03", "7 -0.15", "8 0.21", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "5", "1 1 donor", "1 2 donor", "6 16 17 18 19 20 21 rings", "6 3 4 5 6 7 8 rings", "6 4 5 9 10 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } } }