CDK 1030232202 57 58 0 0 0 0 0 0 0 0999 V2000 11.4313 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7169 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7169 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4313 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2879 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5735 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6319 -1.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -1.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -3.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -2.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.7124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0925 -3.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -4.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 24 22 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 29 26 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 6 0 0 0 30 33 2 0 0 0 0 34 30 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 1 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 41 46 1 1 0 0 0 42 47 2 0 0 0 0 48 42 1 0 0 0 0 45 49 2 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 48 52 1 1 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 7 8 1 0 0 0 0 48 50 1 0 0 0 0 M END > CHEBI:218625 > Bromoalterochromide B'' > 2 > (2E,4E,6E,8E,10E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(2-amino-2-oxoethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3-bromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide > C39H50BrN7O10 > 856.772 > 855.28025 > 0 > BrC1=C(O)C=CC(=C1)/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(O[C@@H]2C)=O)C(C)C)=O)CC(=O)N)CC(=O)N)C(C)C > InChI=1S/C39H50BrN7O10/c1-21(2)32-37(54)44-26(19-29(41)49)35(52)43-27(20-30(42)50)36(53)47-33(22(3)4)39(56)57-23(5)34(38(55)46-32)45-31(51)15-13-11-9-7-6-8-10-12-14-24-16-17-28(48)25(40)18-24/h6-18,21-23,26-27,32-34,48H,19-20H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,51)(H,46,55)(H,47,53)/b7-6+,10-8+,11-9+,14-12+,15-13+/t23-,26+,27+,32+,33+,34+/m1/s1 > KALZLXXXCLDUKR-FNSDRRLQSA-N $$$$