* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/69/01/06skc0019p21.mol"
Structure: 1
InChI=1/C7H10N.C7H8O3S/c1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1,8H3;2-5H,1H3,(H,8,9,10)
AuxInfo=1/1/N:29,20,27,22,25,19,24,33;11,2,9,4,7,1,6,15,16,17,18/E:(2,3)(4,5);(2,3)(4,5)(8,9,10)/CRV:8.4;11.6/rA:36nCCHCHCCHCHCHHHOOOSCCHCHCCHCHCHHHN4HHH/rB:d1;s2;s2;s4;d4;s6;s7;s1d7;s9;s1;s11;s11;s11;;;;s6d15s16d17;;s19;s20;d20;s22;s22;d24;s25;d19s25;s27;s19;s29;s29;s29;s24;s33;s33;s33;/rC:1.2377,3.3417,7.2606;.3532,2.4131,7.8114;-.4752,2.2436,7.3789;.662,1.7372,8.9746;.0445,1.1151,9.3413;1.8783,1.9667,9.6081;2.7846,2.8819,9.0653;3.6193,3.0423,9.4885;2.449,3.5506,7.902;3.0664,4.1709,7.5314;.889,4.0848,5.9975;-.0831,4.0776,5.8726;1.3201,3.6492,5.2325;1.2024,5.0108,6.0659;3.7178,1.0281,11.1428;1.7409,1.9649,12.2049;1.5884,-.1542,11.07;2.2701,1.1246,11.1181;5.2537,5.9636,10.0997;5.582,4.792,10.7556;6.3773,4.3331,10.5137;4.7799,4.2721,11.7584;5.0199,3.4672,12.2014;3.6209,4.948,12.1015;3.2717,6.1124,11.4719;2.4706,6.5642,11.7098;4.0963,6.6269,10.4848;3.866,7.4462,10.0642;6.125,6.5113,8.9982;6.2315,7.4785,9.1152;5.7053,6.3329,8.1307;7.0038,6.0792,9.0311;2.7745,4.4057,13.1674;3.2534,4.3573,13.939;2.4895,3.5739,12.9348;2.0556,4.9498,13.2897;