* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/03/97/01/99ale005.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:9,13,10,12,15,16,8,11,14,5,7,6,3,4,2,1;25,29,26,28,31,32,24,27,30,21,23,22,19,20,18,17/E:2*(1,2)(3,4)(13,14)/CRV:2*11.4,16.6/rA:50nSSOONNN4CCCCCCCCCSSOONNN4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;d1;d1;;s1;;s5;s8;d9;s1s10;d11;d8s12;s2s6d7;s7;s2d15;;;d17;d17;;s17;;s21;d24;s25;s17d26;s27;s24d28;s18s22d23;s23;s18d31;s5;s5;s9;s10;s12;s13;s7;s15;s16;s21;s21;s25;s26;s28;s29;s23;s31;s32;/rC:6.3486,7.6481,.8311;6.952,5.738,-1.7632;6.6684,8.3323,2.0671;6.7497,8.311,-.3845;.4547,6.8477,.6987;6.9267,6.1789,.9951;7.1438,4.0518,.1055;1.845,7.0525,.7077;2.6187,6.5146,1.7429;3.9799,6.6956,1.7715;4.6019,7.44,.7778;3.8344,7.9983,-.2431;2.4819,7.8131,-.2717;6.9864,5.3724,-.0586;7.2235,3.3159,-1.0538;7.1315,4.0654,-2.1418;.7721,3.2338,2.6019;.238,1.2699,5.1556;.4268,3.9269,1.3885;.3477,3.8207,3.8476;6.7006,2.7627,2.6041;.2512,1.7344,2.4046;.0199,-.4003,3.2784;5.3049,2.8808,2.6494;4.5564,2.3599,1.5914;3.1849,2.4627,1.5957;2.5212,3.1001,2.6551;3.2728,3.6252,3.7017;4.6495,3.525,3.6975;.1756,.911,3.4572;-.0241,-1.1464,4.4424;.0779,-.4181,5.5276;.1382,6.9769,-.113;.2782,6.0081,.9151;2.1536,6.0251,2.4092;4.4444,6.297,2.4593;4.3101,8.5065,-.8722;1.9389,8.1666,-1.0009;7.1352,3.6966,.9151;7.3297,2.4134,-.958;7.1891,3.8241,-2.9883;7.1019,3.0593,3.33;6.9467,1.9715,2.4006;5.0427,1.912,.8293;2.6216,2.0735,.9437;2.8469,4.096,4.4324;5.1554,3.7986,4.461;.0643,-.7478,2.4607;-.1175,-2.048,4.3037;.0972,-.6204,6.4484;