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1 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 14 28 2 0 0 0 0 15 29 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 46 1 0 0 0 0 17 30 1 0 0 0 0 17 35 2 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > 20 12 5 13 16 8 13 29 8 15 29 8 15 33 8 16 34 8 17 30 8 17 35 8 19 37 6 3 31 8 3 35 8 30 31 8 33 34 8 > InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 > VAAUVRVFOQPIGI-SPQHTLEESA-N > 1/1/N:32,36,24,25,31,23,30,28,20,22,27,33,34,21,19,26,35,29,18,17,12,15,16,14,13,11,7,9,10,4,5,6,8,1,3,2/E:(31,32)/it:im/rA:54cSSSOOOOOOONNNNNNNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s8;;s13;;;s1s11;s12s19;d4s11s20;s11;d22;s1s23;s2s23;s5d6s22;d7s12;d14s27;s2s13d15;s17s28;s3d30;s13;d9s15;d10s16s33;s3d17s18;s8;s19;s20;s24;s24;s12;s25;s25;s5;s31;s16;s32;s32;s32;s36;s36;s36;s18;s18;/rC:1.8151,-.1721,-.6958;-1.7946,-3.3152,.1278;5.3644,4.8304,2.015;-1.6886,1.7906,-2.5574;-2.3492,-.7276,-3.8164;-2.9034,-2.0072,-2.3606;2.9403,3.3229,-1.6639;-.3326,4.7896,-.0074;-1.1751,-8.0548,-.0323;-1.8605,-8.3323,2.5831;-.1854,.0491,-2.3404;.8768,2.7289,-1.3478;-2.6569,-5.1038,1.9523;.7576,4.8511,.4395;-1.5145,-5.906,.1839;-2.497,-6.2305,2.5302;2.866,5.5032,1.9131;4.05,6.501,3.6385;1.1622,.3969,-2.2814;.7185,1.8718,-2.4367;-.5834,1.2731,-2.4726;-.7644,-1.1367,-2.2081;-.0944,-2.1037,-1.5147;1.2544,-1.8722,-.9556;-.6188,-3.4501,-1.2438;-2.0055,-1.297,-2.7851;1.916,3.4351,-1.0014;1.8624,4.2898,.0752;-2.0197,-4.8798,.7937;2.9579,4.6388,.8827;4.282,4.184,.8288;-3.5669,-4.2357,2.5832;-1.5426,-7.1255,.6699;-1.9648,-7.2865,1.9592;3.9957,5.7076,2.6012;-1.4095,5.399,.4728;1.7406,.0169,-3.1312;.9591,2.3245,-3.4035;1.9825,-2.3552,-1.6117;1.3619,-2.3201,.0356;.1332,2.792,-.7848;-1.0963,-3.8926,-2.1198;.163,-4.1598,-.9584;-1.8047,-.1847,-4.2434;4.6364,3.5069,.1542;-2.7898,-6.3191,3.4161;-3.2695,-4.0257,3.6133;-4.5572,-4.6988,2.5964;-3.7087,-3.2688,2.0971;-2.2608,5.1134,-.1457;-1.6146,5.0905,1.5006;-1.3015,6.4848,.4317;3.2868,6.9698,3.9109;4.848,6.6,4.114; > C18 H18 N8 O7 S3 > 554.5799 > S1C([H])([H])C(C([H])([H])SC2=NC(C(N([H])N2C([H])([H])[H])=O)=O)=C(C(=O)O[H])N2C([C@]([H])([C@@]12[H])N([H])C(/C(/C1=C([H])SC(N([H])[H])=N1)=N\OC([H])([H])[H])=O)=O > 4586394 $$$$