* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/07/78/01/S92.mol" Structure: 1 InChI=1/C13H20N2O2.CHF3O3S/c1-17-13-5-3-10(16)9-11(13)15-8-2-7-14-12(15)4-6-13;2-1(3,4)8(5,6)7/h3,5,11-12,14H,2,4,6-9H2,1H3;(H,5,6,7)/t11-,12?,13+;/m0./s1 AuxInfo=1/1/N:15,34,10,27,12,24,31,37,21,9,19,30,14,41,40,42,43;1,5,6,7,2,3,4,8/E:;(2,3,4)(5,6,7)/it:im;/CRV:;8.6/rA:44nCOOOFFFSCCHCHCCHHHCHCHHCHHCHHCCHHCHHCHHNNOOH/rB:;;;s1;s1;s1;s1d2s3d4;;s9;s10;d10;s12;s12;;s15;s15;s15;s14;s19;s9s19;s21;s21;s14;s24;s24;s24;s27;s27;s27;;s31;s31;s31;s34;s34;s34;s37;s37;s19s30s37;s30s31;d9;s14s15;s41;/rC:3.7275,1.8495,5.5186;3.7256,2.9453,3.2018;4.4601,4.2657,5.0891;5.8583,2.4751,4.2732;3.7599,.6096,5.06;2.4524,2.1655,5.6935;4.3187,1.8301,6.7089;4.5399,3.0189,4.3844;1.5873,-3.9725,.8036;2.3881,-3.1141,-.0716;2.6496,-3.4359,-.9263;2.7526,-1.9083,.3007;3.3071,-1.4174,-.2943;2.3659,-1.2428,1.5868;4.6717,-1.0269,2.3404;4.6029,-1.509,3.1909;5.3806,-.3532,2.4033;4.8849,-1.6594,1.6228;1.9743,-2.2576,2.6609;2.8128,-2.6916,2.9904;1.0663,-3.3676,2.0773;.965,-4.0844,2.7526;.1684,-2.9875,1.9058;1.2151,-.2863,1.338;.4198,-.7934,1.0371;1.462,.3529,.6234;.8849,.4739,2.6125;1.6173,1.1091,2.8131;.0561,.9976,2.4751;.6986,-.4504,3.7782;-.3301,-.806,5.9679;-1.1222,-1.3833,5.8289;-.5109,-.2043,6.7331;.88,-1.6471,6.2466;.6988,-2.244,7.0154;1.6426,-1.0623,6.4842;1.2365,-2.4763,5.0355;2.1105,-2.9173,5.1826;.5544,-3.182,4.9058;1.3083,-1.6268,3.8196;-.0598,-.0209,4.7615;1.2624,-5.1085,.4754;3.4308,-.3859,2.0558;-.4321,.7589,4.6298;