* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/06/42/01/2009skc0160p21c.mol"
Structure: 1
InChI=1/2C7H16O2/c2*1-3-7(4-2,5-8)6-9/h2*8-9H,3-6H2,1-2H3
AuxInfo=1/0/N:11,18,8,15,2,5,1,22,24;36,43,33,40,27,30,26,47,49/E:2*(1,2)(3,4)(5,6)(8,9)/rA:50nCCHHCHHCHHCHHHCHHCHHHOHOHCCHHCHHCHHCHHHCHHCHHHOHOH/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s8;s11;s11;s11;s1;s15;s15;s15;s18;s18;s18;s2;s22;s5;s24;;s26;s27;s27;s26;s30;s30;s26;s33;s33;s33;s36;s36;s36;s26;s40;s40;s40;s43;s43;s43;s27;s47;s30;s49;/rC:-.1255,1.2207,8.834;-1.0557,1.971,9.7841;-.522,2.3323,10.5353;-1.4558,2.7373,9.3021;.5875,.1113,9.6026;-.0767,-.5794,9.8546;1.2536,-.3143,9.0062;.895,2.2532,8.3219;.3973,3.0379,7.9798;1.4393,2.5595,9.0894;1.8416,1.7702,7.2227;2.3469,.9958,7.5452;2.4619,2.4907,6.987;1.3218,1.5144,6.4333;-.9078,.5599,7.707;-1.5021,-.1296,8.0942;-.2706,.1021,7.1025;-1.7606,1.543,6.8783;-2.5134,1.8585,7.4192;-2.0996,1.0876,6.0796;-1.209,2.306,6.609;-2.1072,1.1541,10.3111;-1.7977,.6493,10.9075;1.2467,.5644,10.7792;1.9975,.8822,10.5746;5.8774,2.6191,10.2603;6.7466,1.823,11.2346;7.449,2.4184,11.5987;6.1839,1.5224,11.9928;4.7834,1.6956,9.7032;4.3163,2.1625,8.9669;5.2103,.8868,9.324;5.2647,3.7859,11.0451;4.7696,3.4165,11.8183;6.0022,4.3412,11.4034;4.3239,4.6888,10.2603;4.7959,5.057,9.4847;4.0194,5.4207,10.8359;3.5517,4.1691,9.9551;6.6995,3.0849,9.0443;7.0847,2.2864,8.604;6.0845,3.5128,8.3971;7.8295,4.0578,9.3483;7.4649,4.854,9.7887;8.2695,4.3194,8.5127;8.4817,3.6264,9.9401;7.3709,.6792,10.6371;8.1249,.896,10.3354;3.821,1.2941,10.6798;4.1699,.7388,11.2057;