86 90 0 0 1 0 0 0 0 0999 V2000 30.0300 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -30.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -31.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 -30.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -31.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -32.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -33.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 -33.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 -32.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 -34.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6700 -31.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -34.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -32.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -35.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -35.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -34.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -36.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -37.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 -35.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -33.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2700 -34.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2700 -33.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -28.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -30.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2700 -28.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 -26.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8900 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 -26.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8900 -30.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 -35.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8900 -34.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 -36.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8900 -37.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 -32.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -38.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 -39.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 -38.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 -37.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 -36.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -26.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 -26.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 -26.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 -24.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 -24.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 -24.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 -31.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 -24.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7000 -31.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7000 -28.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5100 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2500 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0600 -28.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5100 -30.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2500 -26.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0600 -26.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0600 -24.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8700 -24.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2500 -24.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8700 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6800 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4900 -28.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3000 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8700 -26.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6800 -30.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4900 -31.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8700 -31.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1100 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3000 -30.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9200 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1100 -26.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 -28.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -28.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -26.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 -26.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 -26.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0900 -26.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8924 -29.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2700 -35.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 -33.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 -27.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 2 7 2 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 1 0 0 4 13 1 1 0 0 9 14 1 0 0 0 9 15 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 18 1 0 0 0 16 19 1 1 0 0 19 20 1 0 0 0 18 21 1 0 0 0 18 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 1 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 27 30 1 1 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 23 35 1 0 0 0 35 36 1 6 0 0 35 37 1 0 0 0 37 38 1 0 0 0 24 39 2 0 0 0 20 40 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 20 44 1 0 0 0 30 45 1 0 0 0 45 46 2 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 48 49 1 0 0 0 49 50 2 0 0 0 45 50 1 0 0 0 34 51 1 0 0 0 48 52 1 0 0 0 51 24 1 0 0 0 34 53 1 6 0 0 32 54 1 6 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 55 58 2 0 0 0 56 59 1 1 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 61 63 2 0 0 0 57 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 64 68 2 0 0 0 65 69 1 0 0 0 69 70 1 1 0 0 69 71 1 0 0 0 67 72 1 0 0 0 67 73 2 0 0 0 72 74 1 0 0 0 72 75 1 1 0 0 74 76 1 0 0 0 76 77 2 0 0 0 77 78 1 0 0 0 78 79 2 0 0 0 79 80 1 0 0 0 80 81 2 0 0 0 76 81 1 0 0 0 79 82 1 0 0 0 65 83 1 1 0 0 23 84 1 6 0 0 8 85 1 6 0 0 1 86 1 6 0 0 M END > CHEBI:80072 > Aeruginopeptin 95A > 2 > C56H75N9O17 > 1146.24480 > 1145.52809 > 0 > CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O > InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 > BIEZHRIRLVWXFT-FDAUJORUSA-N > C15744 $$$$