* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/10/00/01/03src173.mol"
Structure: 1
InChI=1/C8H14O3/c1-6-3-2-4-7(11-6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
AuxInfo=1/1/N:3,10,7,13,18,1,16,21,23,24,22/E:(9,10)/it:im/rA:25nCHCHHHCHHCHHCHHCHCHHCOOOH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s10;s10;s10;s13;s13;s13;s16;s16;s18;s18;s18;s1s16;d21;s21;s24;/rC:4.5494,4.9876,7.0495;4.5224,4.1261,7.5566;5.4901,5.948,7.7489;6.3845,5.5512,7.7983;5.1614,6.1256,8.6547;5.5322,6.7882,7.2462;3.1328,5.5441,6.9297;3.1672,6.4467,6.5255;2.7354,5.6281,7.8326;2.252,4.637,6.0708;2.0912,3.782,6.5435;1.3775,5.0728,5.9125;2.9436,4.3668,4.7366;2.4162,3.7122,4.2146;2.9981,5.2063,4.2139;4.3482,3.8209,4.9758;4.2865,2.9535,5.4695;5.0924,3.6055,3.6723;4.4847,3.1592,3.0307;5.3313,4.4887,3.2943;6.3451,2.7819,3.8023;5.1166,4.7515,5.7447;6.6805,2.2048,4.8277;7.0317,2.7118,2.6763;7.7047,2.2216,2.789;