* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/06/28/01/2008src1284p21c.mol"
Structure: 1
InChI=1/C9H15N4O2S.CH4O3S.H2O/c1-16(14,15)13-7-5-12(6-8-13)9-10-3-2-4-11-9;1-5(2,3)4;/h2-4,10H,5-8H2,1H3;1H3,(H,2,3,4);1H2
AuxInfo=1/1/N:20,3,5,1,8,17,11,14,7,25,24,27,28,29,30,31;32,36,37,38,39;40/E:(5,6)(7,8)(14,15);(2,3,4);/CRV:10.4,16.6;5.6;/rA:42nCHCHCHCCHHCHHCHHCHHCHHHNN4HNNOOSCHHHOOOSOHH/rB:s1;s1;s3;d3;s5;;;s8;s8;s8;s11;s11;;s14;s14;s14;s17;s17;;s20;s20;s20;d1s7;s5d7;s25;s7s8s17;s11s14;;;s20s28d29d30;;s32;s32;s32;;;;s32s36d37d38;;s40;s40;/rC:-3.8375,7.291,2.8359;-4.1464,8.1892,2.8389;-3.1668,6.8354,3.9642;-3.0617,7.3764,4.7379;-2.6729,5.5777,3.8998;-2.1622,5.2323,4.6231;-3.634,5.292,1.765;-3.5262,3.0916,.6034;-3.1345,2.7859,1.4588;-2.8395,2.9909,-.1028;-4.7331,2.2379,.2619;-4.4533,1.2987,.1189;-5.3831,2.2578,1.0094;-5.8031,4.1713,-.7979;-6.4618,4.2333,-.0615;-6.2333,4.4933,-1.629;-4.5908,5.0203,-.4805;-3.9678,5.0086,-1.2482;-4.8726,5.9571,-.3254;-7.8695,1.6945,-.6851;-8.5372,1.1102,-1.1001;-8.2459,2.5927,-.5732;-7.6191,1.3338,.1914;-4.0746,6.5626,1.757;-2.9017,4.8048,2.8037;-2.5765,3.9886,2.7664;-3.9095,4.5062,.7173;-5.3629,2.7684,-.9661;-5.8368,.479,-1.766;-6.8136,2.417,-2.9457;-6.4463,1.7799,-1.7102;1.5106,4.861,.6488;.8348,4.224,.3355;2.403,4.4664,.545;1.4538,5.6843,.1199;1.2238,3.9394,3.0243;-.0714,5.8974,2.4088;2.3086,6.093,2.7855;1.2259,5.2317,2.3472;.3861,8.6166,1.8668;-.3968,8.9468,1.8637;.3043,7.8343,2.176;