* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/03/72/01/2007may0013.mol"
Structure: 1
InChI=1/C8H5NO4.H2O/c10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;/h1-4H,(H,10,11);1H2
AuxInfo=1/1/N:9,11,7,4,2,6,3,1,13,14,15,17,16;21/E:(10,11);/rA:21nCCCCHCCHCHCHNOOOOHHHO/rB:s1;;s2d3;s4;s3;;s7;d7;s9;d6s9;s11;d2;s1;d1;s3s13;s6s7;s14;;;s19s20;/rC:3.0429,4.273,2.5718;2.3135,3.4852,1.5353;.8374,2.402,.3481;.9912,3.0093,1.5537;.3509,3.0931,2.2505;-.2497,1.7055,-.2807;-1.2338,.6935,-1.9559;-1.4014,.3285,-2.8168;-2.1003,.652,-.9298;-2.9648,.2582,-.9327;-1.472,1.3115,.1598;-1.8356,1.4497,1.0265;2.936,3.2064,.4114;2.2667,4.5997,3.5762;4.2124,4.5865,2.459;1.9878,2.5148,-.366;-.0738,1.3338,-1.5949;2.6765,5.1316,4.1175;2.6448,1.245,4.6301;3.7379,1.2014,3.8486;3.3255,1.6861,4.3982;