Mrv2104 03212422172D 86 86 0 0 1 0 999 V2000 -7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 6 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 39 53 2 0 0 0 0 35 54 1 0 0 0 0 34 55 1 0 0 0 0 33 56 2 0 0 0 0 31 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 57 61 1 6 0 0 0 30 62 2 0 0 0 0 28 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 27 66 2 0 0 0 0 24 67 2 0 0 0 0 22 68 2 0 0 0 0 68 69 1 0 0 0 0 21 70 2 0 0 0 0 19 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 74 77 1 0 0 0 0 18 78 2 0 0 0 0 16 79 1 0 0 0 0 79 80 1 0 0 0 0 15 81 2 0 0 0 0 5 82 2 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 2 86 1 0 0 0 0 M END > NP0332727 > NP-MRD > CCCCCCCCCCCCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O > InChI=1S/C54H94N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,30-33,35-38,41-44,69,71,74-75,86H,6,8-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1 > XLPLSLRXQUBWRG-XEWAGSCGSA-N > C54H94N14O18 > 1227.426 > 1226.687052243 > 21 > 180 > 128.88912558273347 > 0 > 19 > 0 > 0 > (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-tetradecanamidopentanamido]propanoic acid > -6.625215562795891 > 0 > 1 > 0 > 8.510573178451958 > 3.2937381690931278 > 11.276700506244318 > 511.65999999999997 > 317.56410000000005 > 43 > 0 > (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-tetradecanamidopentanamido]propanoic acid > 0 > NP0332727 > Delftibactin D $$$$