* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/03/65/01/2007may0002.mol"
Structure: 1
InChI=1/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2/t7-/m0/s1
AuxInfo=1/0/N:11,9,13,7,16,1,4,15,6,21,19,20/it:im/rA:22nCHHCHCCHCHCHCHCCHHOOOH/rB:s1;s1;s1;s4;;d6;s7;s7;s9;d9;s11;s11;s13;s6d13;s4;s16;s16;s1s15;s4s6;s16;s21;/rC:6.3988,8.4237,2.5697;7.3425,8.6086,2.805;5.8938,9.2733,2.6259;6.3217,7.8775,1.1654;6.7473,6.9727,1.154;4.1827,7.093,1.7675;2.9422,6.5772,1.4192;2.6107,6.6998,.5374;2.1849,5.885,2.3486;1.3378,5.5319,2.1035;2.6651,5.707,3.6405;2.1539,5.2155,4.2727;3.8869,6.2444,4.0083;4.21,6.1287,4.8941;4.6407,6.9542,3.0792;6.9918,8.7336,.1194;7.9649,8.7563,.2996;6.8595,8.3163,-.7686;5.846,7.4678,3.4938;4.9266,7.733,.7998;6.5013,10.0652,.0783;5.7864,10.0906,-.4254;