Mrv1652307042107013D 120123 0 0 0 0 999 V2000 7.0031 -0.8035 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 -2.1939 -0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1337 -2.7465 -1.7504 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7439 -2.8325 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -3.6939 -3.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -2.1449 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -2.3763 -2.1694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7971 -1.2453 -3.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8399 -0.3416 -2.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3919 -0.5342 -2.7445 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4092 0.0354 -1.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4788 -0.8458 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -1.4278 -2.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.1929 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -2.1269 0.3271 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3606 -2.2949 1.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8710 -0.9737 2.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1292 -0.5443 1.6600 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 0.6815 2.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 1.0848 3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 2.3988 3.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 0.4043 4.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 0.3888 -0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 1.3530 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 1.5900 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 2.1561 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1700 2.9566 2.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7738 4.0101 2.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2008 4.0529 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 5.2943 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 3.1281 -0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 3.5500 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 3.1334 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 4.4629 -0.9190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3720 4.4727 -2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 4.1405 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1101 5.0432 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 4.7179 -3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9735 5.5821 -4.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 6.8084 -3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 7.7046 -4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 7.1477 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 6.2716 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 -0.5335 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3636 -1.9336 -0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4448 -2.8576 -1.0921 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2406 -3.3059 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -4.5916 0.3895 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4895 -4.5148 1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -5.6617 2.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3167 -5.2528 2.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0744 -4.2121 2.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -6.7558 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6878 -7.9791 1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -6.9435 0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2638 -7.5361 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -5.5653 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7667 -5.3071 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -0.2583 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 -0.8295 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 -0.3034 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -2.1805 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 -2.9291 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -3.7977 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7397 -2.2355 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -3.2178 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -0.6738 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -1.6183 -3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 0.7525 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.5582 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 0.0556 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 0.9455 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -0.7879 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -1.8747 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -3.1227 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 -3.1307 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -2.5077 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -0.2348 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -1.2396 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 -1.3378 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 -0.4641 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 2.5474 3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 3.1628 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 -0.3422 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 0.6534 5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 1.5362 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 3.3741 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 2.1823 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 4.3855 3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 5.1027 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 4.0069 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 3.4058 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 5.4541 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 5.2292 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 6.1656 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 3.4749 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 5.5207 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 4.7502 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 4.2149 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 3.0981 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 3.7797 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 5.3096 -5.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0870 7.6972 -4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5321 8.1059 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 6.6218 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -0.2261 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -2.2705 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.1723 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -3.8051 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -4.9373 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -5.9792 3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -5.0284 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -6.1055 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -4.4655 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -6.7290 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -8.0504 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -7.6374 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 -7.5073 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -5.5994 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -5.9792 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 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 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 23 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 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 46 7 1 0 0 0 0 57 48 1 0 0 0 0 44 9 1 0 0 0 0 43 37 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 0 0 0 0 2 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 7 66 1 6 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 9 69 1 1 0 0 0 10 70 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 6 0 0 0 14 73 1 0 0 0 0 15 74 1 0 0 0 0 15 75 1 0 0 0 0 16 76 1 0 0 0 0 16 77 1 0 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 18 80 1 0 0 0 0 18 81 1 0 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 22 85 1 0 0 0 0 26 86 1 1 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 28 89 1 1 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 30 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 34 97 1 1 0 0 0 35 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 38101 1 0 0 0 0 39102 1 0 0 0 0 41103 1 0 0 0 0 42104 1 0 0 0 0 43105 1 0 0 0 0 44106 1 1 0 0 0 45107 1 0 0 0 0 45108 1 0 0 0 0 46109 1 6 0 0 0 48110 1 6 0 0 0 50111 1 1 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 52114 1 0 0 0 0 53115 1 6 0 0 0 54116 1 0 0 0 0 55117 1 1 0 0 0 56118 1 0 0 0 0 57119 1 6 0 0 0 58120 1 0 0 0 0 M END > NP0014315 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C39H62N6O13/c1-4-7-31(49)56-28-17-22-16-26(35(53)42-12-5-6-13-43-39(40)41)45(25(22)18-29(28)57-38-34(52)33(51)32(50)30(19-46)58-38)37(55)24(14-20(2)3)44-36(54)27(48)15-21-8-10-23(47)11-9-21/h8-11,20,22,24-30,32-34,38,46-48,50-52H,4-7,12-19H2,1-3H3,(H,42,53)(H,44,54)(H4,40,41,43)/t22-,24-,25+,26+,27+,28-,29+,30+,32+,33-,34+,38-/m1/s1 > HQWLBDUIMYDJHD-UHFFFAOYSA-N > C39H62N6O13 > 822.954 > 822.43748608 > 15 > 120 > 86.66351611251174 > 0 > 10 > 0 > 0 > (2S,3aR,5R,6S,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indol-5-yl butanoate > -0.17 > -1.7709834321306392 > -3.41 > 1 > 4 > 1 > 11.94138339369403 > 9.493796146439276 > 11.192327347234473 > 309.04999999999995 > 205.99099999999999 > 20 > 0 > 3.24e-01 g/l > (2S,3aR,5R,6S,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroindol-5-yl butanoate > 0 > NP0014315 > Aeruginosin 822 $$$$