* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/73/01/06skc0070p212121.mol"
Structure: 1
InChI=1/C7H10N.C6H7NO3S/c1-6-2-4-7(8)5-3-6;7-5-1-3-6(4-2-5)11(8,9)10/h2-5H,1,8H3;1-4H,7H2,(H,8,9,10)
AuxInfo=1/1/N:28,21,24,19,26,23,18,32;4,7,2,9,6,1,11,14,15,16,17/E:(2,3)(4,5);(1,2)(3,4)(8,9,10)/CRV:8.4;11.6/rA:35nCCHCHCCHCHNHHOOOSCCHCHCCHCHCHHHN4HHH/rB:s1;s2;d2;s4;s4;d6;s7;d1s7;s9;s6;s11;s11;;;;s1s14d15d16;;d18;s19;s19;s21;d21;s23;s24;s18d24;s26;s23;s28;s28;s28;s18;s32;s32;s32;/rC:1.6784,10.1125,6.7303;2.0972,11.0632,7.6422;2.511,11.8635,7.3415;1.9082,10.8421,9.0027;2.198,11.4953,9.6287;1.3013,9.6782,9.4595;.8917,8.7229,8.5163;.4885,7.9147,8.8088;1.0687,8.9463,7.1755;.7726,8.2988,6.5462;1.0736,9.4593,10.7937;1.3133,10.0646,11.3852;.6873,8.7138,11.0583;3.3266,10.5947,4.7864;1.4275,9.1698,4.3428;1.0969,11.5409,4.6353;1.8929,10.3699,5.0004;1.7651,6.9275,1.7565;1.3697,5.9528,.8528;.9989,5.1343,1.16;1.5191,6.1842,-.5012;1.2639,5.5128,-1.1223;2.0408,7.3926,-.9694;2.4496,8.333,-.0312;2.8388,9.147,-.3286;2.303,8.113,1.326;2.5709,8.7742,1.9537;2.1944,7.6741,-2.445;2.2057,8.6431,-2.5929;1.4423,7.2786,-2.933;3.034,7.2854,-2.767;1.5995,6.6516,3.2025;2.296,6.1443,3.4966;.8191,6.2025,3.3372;1.5805,7.437,3.6609;