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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.2146 -32.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 1.9079 -31.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 2.9050 -31.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.9050 -30.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.6458 -30.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0.7453 -30.9247 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 2.1236 -29.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.9877 -29.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.6429 -29.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.3604 -30.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.3604 -31.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.0917 -31.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 3.6312 -31.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -30.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -30.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -30.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -29.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -28.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0.2169 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -31.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.8902 -28.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.6334 -29.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.9688 -28.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 6.3211 -28.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0.3559 -28.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0.3559 -27.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -26.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.0683 -27.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.0683 -26.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.0449 -28.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.8286 -28.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 1.0449 -29.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 3.2708 -27.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 3.2708 -28.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.5076 -28.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.0340 -31.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 7.0824 -31.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -30.6870 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0.9463 -33.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0.2962 -31.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 2.3628 -33.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 1.8286 -27.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 2.0136 -25.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 6.5578 -31.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -30.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 2.0815 -27.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -27.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -34.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 4 1 1 3 8 1 0 5 6 2 0 6 7 1 0 6 3 1 0 7 37 1 0 8 9 1 0 8 61 1 0 9 60 2 0 10 11 1 0 10 62 1 0 11 9 1 0 12 10 1 0 12 14 1 0 13 12 2 0 14 15 1 0 15 16 1 0 16 22 2 0 17 18 1 0 17 43 1 0 18 16 1 0 19 20 1 0 21 18 1 0 21 20 1 0 21 58 1 6 23 24 1 0 23 26 1 0 24 25 2 0 24 34 1 0 25 30 1 0 26 28 2 0 27 26 1 0 27 57 1 0 28 29 1 0 28 25 1 0 30 31 2 0 32 31 1 0 32 33 1 0 34 32 2 0 35 36 1 0 36 37 1 0 37 38 1 1 38 40 2 0 39 38 1 0 39 46 1 0 41 7 1 0 41 35 1 0 42 43 1 0 43 45 2 0 44 42 1 0 46 47 1 0 46 51 1 0 47 48 1 1 49 50 1 0 49 47 1 0 64 50 1 0 51 53 2 0 52 51 1 0 52 63 1 0 54 55 2 0 55 44 1 0 55 56 1 0 56 52 1 0 59 27 1 0 18 65 1 6 56 29 1 6 35 66 1 6 49 67 1 6 46 68 1 6 11 57 1 6 2 69 1 0 M CHG 2 27 1 59 -1 M END > InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1 > IEQCUEXVAPAFMQ-JAXJKTSHSA-N > 1/1/N:19,58,48,20,31,30,34,36,29,4,14,42,41,50,57,21,47,32,35,25,28,24,56,3,11,37,49,12,43,2,18,46,55,9,38,16,51,26,6,44,15,10,52,8,23,17,39,7,64,33,66,67,13,45,1,69,54,60,40,22,53,5,59,27/E:(55,56)/it:im/rA:69cOCCCOCNNCNCCOCNCNCCCCONCCCS+CCCCCOCCCCCNOCCCNOCCCCCCNOOCCCCO-OHHHOHOOHO/rB:d1;;s2P3;;s3d5;s6;s3;s8;;s9s10;s10;d12;s12;s14;s15;;s16s17;;s19;s18s20;d16;;s23;d24;s23;s26;s25d26;s28;s25;d30;s31;s32;s24d32;;s35;s7s36;P37;s38;d38;s7s35;;s17s42;s42;d43;s39;s46;P47;s47;s49;s46;s51;d51;;s44d54;n29s52s55;N11s27;N21;s27;d9;s8;s10;s52;s50;N18;N35;N49;N46;s2;/rC:-1.8967,-33.5404,0;-1.1199,-33.8854,0;-.4297,-32.7617,0;-.4297,-33.5483,0;-1.8704,-32.5893,0;-1.1458,-32.1708,0;-1.1458,-31.1097,0;.2962,-32.2987,0;.9463,-32.72,0;2.4363,-32.7214,0;1.6967,-32.3019,0;3.3049,-32.5095,0;3.0338,-31.7299,0;3.9002,-32.8363,0;4.9596,-32.5629,0;5.6091,-31.7275,0;5.8051,-30.0529,0;5.8051,-30.8494,0;8.0641,-30.302,0;7.2485,-30.0538,0;6.6603,-30.6501,0;6.2146,-32.2987,0;1.9079,-31.2946,0;2.905,-31.0336,0;2.905,-30.1968,0;1.6458,-30.6145,0;.7453,-30.9247,0;2.1236,-29.9533,0;1.9877,-29.2829,0;3.6429,-29.7785,0;4.3604,-30.181,0;4.3604,-31.0347,0;5.0917,-31.4003,0;3.6312,-31.4637,0;-2.5243,-30.7042,0;-1.9067,-30.0096,0;-1.1458,-30.2744,0;-.4765,-29.626,0;-.6021,-28.6525,0;.2169,-30,0;-1.9214,-31.3842,0;4.8902,-28.6525,0;5.6334,-29.0614,0;3.9688,-28.6525,0;6.3211,-28.5879,0;.3559,-28.2353,0;.3559,-27.4151,0;-.3577,-26.9971,0;1.0683,-27.0115,0;1.0683,-26.1611,0;1.0449,-28.6703,0;1.8286,-28.2298,0;1.0449,-29.4716,0;3.2708,-27.3843,0;3.2708,-28.2391,0;2.5076,-28.6562,0;1.034,-31.9752,0;7.0824,-31.0595,0;-.0737,-30.687,0;.9463,-33.5404,0;.2962,-31.765,0;2.3628,-33.25,0;1.8286,-27.6963,0;2.0136,-25.7462,0;6.5578,-31.377,0;-3.0502,-30.624,0;2.0815,-27.0115,0;-.2194,-27.821,0;-1.0421,-34.9748,0; > C39 H53 N9 O15 S > 919.9544 > O=C(O)C[C@H]1C(N2C[C@H](O)C[C@H]2C(N[C@]([H])(C(N([C@H]2CC3C4C=CC(=CC=4NC=3[S+]([O-])C[C@@H](C(=O)N1[H])N(C(=O)CNC([C@]([H])([C@@H](C)CC)NC(=O)CNC2=O)=O)[H])O)[H])=O)[C@H]([C@@H](O)CO)C)=O)=O > 26234939 $$$$