* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/03/99/01/01ale005.mol"
Structure: 1
InChI=1/C9H10N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6,11-12H,10H2
AuxInfo=1/0/N:9,13,10,12,15,16,8,11,14,5,7,6,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:11.4,16.6/rA:25nSSOONNN4CCCCCCCCCHHHHHHHHH/rB:;d1;d1;;s1;;s5;s8;d9;s1s10;d11;d8s12;s2s6d7;s7;s2d15;s5;s5;s9;s10;s12;s13;s7;s15;s16;/rC:5.11,.9713,2.9875;3.6831,2.8999,.7633;5.2347,.2932,4.2499;4.2727,.3573,1.9825;10.6151,1.6096,.8035;4.6682,2.4687,3.3402;4.1121,4.5905,2.5894;9.306,1.4318,1.2928;8.9693,1.9559,2.5469;7.6923,1.8221,3.0428;6.7272,1.1337,2.3077;7.0603,.5774,1.081;8.345,.7155,.5812;4.22,3.2708,2.3757;3.642,5.3232,1.5199;3.373,4.584,.459;10.6571,1.3886,-.0568;10.8549,2.3962,.9317;9.6092,2.447,3.0337;7.4717,2.2268,3.9314;6.3932,.1101,.6022;8.5625,.3217,-.275;4.3717,4.9193,3.3439;3.5837,6.2656,1.6362;3.1349,4.7585,-.3636;