* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/03/92/01/00src037.mol"
Structure: 1
InChI=1/C13H22O2/c1-9-11(14)8-10-6-4-5-7-13(10,15)12(9,2)3/h10-11,14-15H,1,4-8H2,2-3H3/t10-,11+,13-/m1/s1
AuxInfo=1/0/N:35,27,31,18,21,15,24,10,7,13,8,6,5,3,1/E:(2,3)/it:im/rA:37nOHOHCCCCHCHHCHCHHCHHCHHCHHCHHHCHHHCHH/rB:s1;;s3;s1;s5;s6;s3s7;s8;s8;s10;s10;s5s10;s13;s13;s15;s15;s15;s18;s18;s18;s21;s21;s5s21;s24;s24;s6;s27;s27;s27;s6;s31;s31;s31;d7;s35;s35;/rC:2.575,4.8427,3.5946;2.3864,4.0548,3.47;1.7652,9.3434,3.5421;1.4932,9.0917,4.2725;3.1074,5.4062,2.38;1.9164,6.0499,1.5919;1.3305,7.19,2.4169;2.3351,8.2404,2.8414;2.7331,8.6003,2.0205;3.4593,7.5866,3.6248;3.1044,7.2209,4.4508;4.1211,8.2569,3.8551;4.1235,6.4774,2.8295;4.4818,6.8883,2.0148;5.3101,5.8674,3.5749;5.9491,6.5672,3.783;5.0004,5.4881,4.411;5.9998,4.7876,2.762;6.3916,5.1792,1.9655;6.7135,4.391,3.286;5.0017,3.7186,2.3668;4.6655,3.2789,3.1626;5.4422,3.0512,1.8175;3.8402,4.3264,1.5933;3.2128,3.6238,1.3603;4.1761,4.7093,.7684;.8571,4.9809,1.2781;1.2458,4.2962,.7285;.1217,5.3861,.812;.5407,4.5929,2.0983;2.3744,6.6304,.2324;2.6507,5.9148,-.3453;3.111,7.2303,.3719;1.6466,7.1067,-.1745;.0648,7.2913,2.7631;-.2216,8.0134,3.2746;-.5434,6.6404,2.4967;