* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/01/01/00ale002.mol" Structure: 1 InChI=1/2C9H10N3O2S2/c2*10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h2*1-6,11-12H,10H2 AuxInfo=1/0/N:16,20,17,19,22,23,15,18,21,9,11,10,5,6,2,1;25,29,26,28,31,32,24,27,30,12,14,13,7,8,4,3/E:2*(1,2)(3,4)(13,14)/CRV:2*11.4,16.6/rA:50nSSSSOOOONNN4NNN4CCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;d1;d1;d3;d3;;s1;;;s3;;s9;d15;s16;s1d17;s18;s15d19;s2s10d11;s11;s2d22;s12;s24;d25;s3s26;d27;d24s28;s4s13d14;s14;s4d31;s9;s9;s16;s17;s19;s20;s11;s22;s23;s12;s12;s25;s26;s28;s29;s14;s31;s32;/rC:7.7637,7.3977,-1.4667;8.737,9.7756,.5856;7.9926,.9504,1.9399;7.0756,1.0745,-1.2013;7.6048,6.0524,-1.9632;6.7278,7.915,-.6077;8.6276,.4356,3.1362;6.6276,.5683,1.6772;8.0161,10.896,-6.2245;9.2018,7.3749,-.745;10.6722,8.1828,.8541;8.0887,6.825,2.4826;8.9697,.461,.7527;9.398,.1484,-1.4974;7.9408,10.0616,-5.1318;8.6259,8.8547,-5.09;8.5864,8.0527,-3.9676;7.8617,8.4595,-2.8567;7.1666,9.6567,-2.8901;7.187,10.4419,-4.0122;9.5435,8.3023,.1392;10.8808,9.1703,1.7974;9.9462,10.103,1.788;8.0862,5.4745,2.2901;9.148,4.6841,2.7567;9.1391,3.3271,2.6136;8.0549,2.6933,2.0164;7.0034,3.4604,1.5172;7.0245,4.8277,1.6453;8.5779,.5278,-.5229;8.923,.3467,-2.7762;7.6982,.8499,-2.8069;7.3027,11.513,-6.3191;8.329,10.5428,-6.9249;9.0888,8.5533,-5.8444;9.0512,7.2312,-3.9519;6.6616,9.874,-2.1822;6.6477,11.2155,-4.078;11.1355,7.477,.8513;11.6083,9.0552,2.3672;9.8712,10.8274,2.3312;7.3344,7.3218,2.2264;8.7269,7.1795,2.9762;9.8596,5.1356,3.189;9.8297,2.8071,2.9206;6.2586,3.04,1.146;6.3157,5.3814,1.3293;10.2058,-.1423,-1.3097;9.4694,.0776,-3.4821;7.1271,1.0219,-3.5361;