82 86 0 0 0 0 0 0 0 0999 V2000 51.8000 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8000 -24.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9900 -25.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.2500 -24.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2500 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9900 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -25.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9900 -26.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8000 -27.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1800 -27.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3700 -26.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1800 -28.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.4400 -25.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.8000 -28.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -26.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -29.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9900 -29.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -28.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -30.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8000 -31.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2300 -29.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -27.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.0400 -28.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0400 -27.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -22.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2300 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -24.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.0400 -22.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2300 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8500 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6600 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8500 -20.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6600 -24.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8500 -29.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6600 -28.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8500 -30.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6600 -31.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2300 -26.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.8000 -32.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0600 -33.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2500 -32.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2500 -31.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0600 -30.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -20.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6100 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8700 -20.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8700 -18.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6800 -18.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4200 -18.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8500 -25.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0600 -18.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4700 -25.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4700 -22.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2800 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0200 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8300 -22.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2800 -24.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0200 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8300 -20.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8300 -18.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6400 -18.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.0200 -18.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6400 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4500 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2600 -22.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0700 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6400 -20.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4500 -24.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2600 -25.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6400 -25.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9500 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0700 -24.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7600 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9500 -20.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5700 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 -22.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 -22.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -20.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5700 -20.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 -20.1600 0.0000 O 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 0 0 0 4 13 1 0 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 0 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 0 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 0 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 1 0 0 0 46 47 1 0 0 0 47 48 1 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 0 0 0 32 54 1 0 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 0 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 0 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 0 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 M END > CHEBI:80073 > Aeruginopeptin 95B > 2 > C56H79N9O17 > 1150.27660 > 1149.55939 > 0 > CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O > InChI=1S/C56H79N9O17/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/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73) > TUPDMLYCDOSVAR-UHFFFAOYSA-N > C15745 $$$$