Mrv1652307042107013D 124127 0 0 0 0 999 V2000 8.1174 4.8309 2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8214 3.8274 1.9879 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6789 2.4670 2.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2581 1.9959 2.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5798 1.9691 1.4279 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1731 1.5032 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 1.1250 2.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 1.4614 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 1.0111 0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0027 2.1840 0.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6646 1.6310 0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4897 2.5273 0.3410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6307 1.4788 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6064 1.8048 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 1.1445 -1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 2.9277 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 3.2961 -1.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1960 4.5210 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3003 5.6954 -0.8351 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5019 6.1189 -2.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6820 7.2505 -1.6702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 8.4241 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 9.4962 -1.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 8.6896 -3.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 0.2172 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -1.0619 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -2.0574 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -1.4077 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3276 -1.1184 1.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7857 -1.5225 2.1873 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1953 -1.2454 3.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -0.8268 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -2.8781 0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -3.4261 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -2.6564 -1.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -4.8934 -0.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2484 -5.4894 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -5.2899 -0.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5912 -6.7879 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -7.6180 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 -8.9926 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -9.5244 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8963 -8.7451 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 -7.3810 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.5053 -0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3279 -0.6088 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7017 0.0243 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6879 -0.9324 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -1.0742 -1.7710 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8470 -2.2893 -2.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -3.4109 -1.8116 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3880 -4.4478 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -5.5730 -1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -4.1104 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -3.2262 -0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8294 -4.4078 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -2.2353 -0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7675 -1.6653 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -1.1509 -1.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 0.0006 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 4.5562 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 4.8068 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2526 5.8249 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 4.0939 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4141 3.9689 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 2.4195 3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 1.7332 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 2.6425 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 0.9444 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 2.9692 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1281 1.2618 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 0.6571 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 2.3587 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 3.0867 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 1.3013 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 2.8952 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 3.3238 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 1.5962 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 3.5094 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 3.4964 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 2.4624 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 4.7687 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 4.2613 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 5.4941 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 6.5529 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 5.2753 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 6.3445 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 10.4279 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 9.3122 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 8.7824 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 8.7931 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -0.9207 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -1.8277 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -0.1377 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 -2.6388 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 -0.1679 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1023 -1.8447 3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -1.4691 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -1.5243 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -0.0100 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -0.3577 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -3.4979 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 -5.2393 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -5.4007 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 -5.0106 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -4.8520 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -7.1360 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -9.6410 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 -10.6067 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -9.1951 -3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -6.7496 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 0.9621 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -1.0705 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.3254 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 0.5563 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -0.2955 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -3.8089 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -4.5311 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -2.8695 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.3714 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -2.7735 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -1.5381 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 -1.5163 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 0.8144 -1.7863 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 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 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 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 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 25 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 52 53 2 0 0 0 0 52 54 1 0 0 0 0 51 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 57 59 1 0 0 0 0 59 60 1 0 0 0 0 47 9 1 0 0 0 0 59 49 1 0 0 0 0 45 11 1 0 0 0 0 44 39 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 64 1 0 0 0 0 2 65 1 0 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 5 70 1 0 0 0 0 5 71 1 0 0 0 0 9 72 1 1 0 0 0 10 73 1 0 0 0 0 10 74 1 0 0 0 0 11 75 1 1 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 13 78 1 1 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 23 88 1 0 0 0 0 23 89 1 0 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 28 92 1 6 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 6 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 32101 1 0 0 0 0 33102 1 0 0 0 0 36103 1 6 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 38106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 0 0 0 0 42109 1 0 0 0 0 43110 1 0 0 0 0 44111 1 0 0 0 0 45112 1 6 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47115 1 6 0 0 0 49116 1 6 0 0 0 51117 1 6 0 0 0 54118 1 0 0 0 0 55119 1 1 0 0 0 56120 1 0 0 0 0 57121 1 6 0 0 0 58122 1 0 0 0 0 59123 1 6 0 0 0 60124 1 0 0 0 0 M END > NP0014317 > NP-MRD > [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[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@]3([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C41H64N6O13/c1-4-5-7-14-31(49)58-29-20-24-19-27(36(53)44-15-10-11-16-45-41(42)43)47(26(24)21-30(29)59-40-34(52)32(50)33(51)35(60-40)39(56)57)38(55)25(17-22(2)3)46-37(54)28(48)18-23-12-8-6-9-13-23/h6,8-9,12-13,22,24-30,32-35,40,48,50-52H,4-5,7,10-11,14-21H2,1-3H3,(H,44,53)(H,46,54)(H,56,57)(H4,42,43,45)/t24-,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,40-/m1/s1 > SCMZCDOVEOBXKC-UHFFFAOYSA-N > C41H64N6O13 > 848.992 > 848.453136145 > 15 > 124 > 91.64830849650055 > 0 > 9 > 0 > 0 > (2S,3S,4S,5S,6R)-6-{[(2S,3aR,5S,6S,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-5-(hexanoyloxy)-1-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-octahydro-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.80 > -1.4220805206463631 > -3.73 > 1 > 4 > 0 > 11.930356490847538 > 2.9472598788248026 > 11.18234702054104 > 305.89 > 213.0795 > 22 > 0 > 1.59e-01 g/l > (2S,3S,4S,5S,6R)-6-{[(2S,3aR,5S,6S,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-5-(hexanoyloxy)-1-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-octahydroindol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > NP0014317 > Aeruginosin 848 $$$$