Mrv1652304292205092D 20 22 0 0 1 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.6979 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 20 1 0 0 0 0 M END > NP0082105 > NP-MRD > CN1[C@H](CN=C1N)C1=C(NC2=CC=C(Br)C=C12)C(O)=O > InChI=1S/C13H13BrN4O2/c1-18-9(5-16-13(18)15)10-7-4-6(14)2-3-8(7)17-11(10)12(19)20/h2-4,9,17H,5H2,1H3,(H2,15,16)(H,19,20)/t9-/m1/s1 > JZNQLGPSTAINNK-SECBINFHSA-N > C13H13BrN4O2 > 337.177 > 336.022189 > 5 > 33 > 29.697882920853182 > 1 > 3 > 0 > 1 > 3-[(5S)-2-amino-1-methyl-4,5-dihydro-1H-imidazol-5-yl]-5-bromo-1H-indole-2-carboxylic acid > 1.65 > -0.06147741743397792 > -3.26 > 0 > 3 > 0 > 15.001505439640798 > 4.842864535359567 > 10.885892820566998 > 94.71 > 78.5667 > 2 > 1 > 1.85e-01 g/l > 3-[(4S)-2-amino-3-methyl-4,5-dihydroimidazol-4-yl]-5-bromo-1H-indole-2-carboxylic acid > 0 > NP0082105 > (+)-Trachycladindole A $$$$