Mrv1652307012121573D 128130 0 0 0 0 999 V2000 15.6922 0.2213 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8868 0.0623 0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8314 -1.0004 0.9336 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8996 -0.6656 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2297 -1.4609 -0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5639 -0.4364 -1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3513 0.2741 -0.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0467 -0.4219 -0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7877 -1.5260 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3753 -2.0827 -0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3246 -1.0661 0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9507 -1.6607 -0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9290 -0.5732 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6668 -0.2982 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9368 0.9412 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.8796 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.2997 1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 2.6869 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.5398 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9334 1.0596 -0.8931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0778 0.3561 -1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.8498 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 0.1631 -0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 1.7247 1.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 1.7569 1.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7868 2.3505 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.6668 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 3.7448 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 2.3846 -1.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.0954 -2.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1170 1.1494 -3.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 0.4714 -4.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 1.0366 -2.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 2.1596 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.0057 -2.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4000 0.4319 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9674 0.8491 -4.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 0.4506 -2.7589 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8900 -0.4189 -2.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7721 -1.7234 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1606 0.2687 -2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9963 1.5817 -2.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4041 -0.0336 -1.9224 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0996 -0.5350 -0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5323 -0.8674 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8862 -1.0997 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4549 -0.8861 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1166 0.2998 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8601 0.0583 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0694 -0.6231 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0597 -1.1720 3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7759 -1.0092 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6990 -1.5423 3.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5446 -0.3423 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5931 0.2335 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 -0.7064 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5059 0.0625 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 -0.5433 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.9133 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 -2.7012 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 -2.0999 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4855 -2.9920 1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6153 1.2636 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7680 0.0802 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4220 -0.5409 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4809 1.0718 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5343 -0.2639 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4438 -1.8953 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3408 -0.9128 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9853 -1.2446 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7061 0.4536 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6359 -2.3618 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1183 -1.8195 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 -0.9914 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 0.2984 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4542 0.8540 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2120 1.1269 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 0.3689 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 -0.7251 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7638 -1.0678 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -2.3563 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3412 -2.4947 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2455 -2.9309 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -0.7142 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -0.1510 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -2.0984 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -2.4560 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 0.3492 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -0.9883 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -0.2967 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -1.1912 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 3.3654 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 3.0582 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 2.6716 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -0.5092 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 0.9468 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 2.1162 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -0.4890 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 2.2853 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 0.7751 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 3.2583 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 2.6089 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 1.6311 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 3.4645 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 2.9700 -3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 1.6554 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 2.4350 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 3.0203 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 1.8189 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 -0.8083 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0926 1.4759 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1215 -0.7314 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0388 -1.6751 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7862 -2.2007 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 -2.4840 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1806 0.2018 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6561 -1.5607 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1087 -0.1261 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4456 1.2785 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9666 -0.1467 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0966 -0.7414 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2410 -1.6822 4.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8889 -2.0076 4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 0.9680 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 1.2207 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -2.3976 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 -3.7741 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 -3.9611 1.9342 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 3 5 1 0 0 0 0 5 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 58 35 1 0 0 0 0 55 49 2 0 0 0 0 61 56 2 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 3 68 1 1 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 5 72 1 0 0 0 0 5 73 1 0 0 0 0 6 74 1 0 0 0 0 6 75 1 0 0 0 0 7 76 1 0 0 0 0 7 77 1 0 0 0 0 8 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 0 0 0 0 9 81 1 0 0 0 0 10 82 1 0 0 0 0 10 83 1 0 0 0 0 11 84 1 0 0 0 0 11 85 1 0 0 0 0 12 86 1 0 0 0 0 12 87 1 0 0 0 0 13 88 1 0 0 0 0 13 89 1 0 0 0 0 14 90 1 0 0 0 0 14 91 1 0 0 0 0 18 92 1 0 0 0 0 18 93 1 0 0 0 0 18 94 1 0 0 0 0 19 95 1 6 0 0 0 20 96 1 0 0 0 0 20 97 1 0 0 0 0 21 98 1 0 0 0 0 24 99 1 0 0 0 0 25100 1 6 0 0 0 26101 1 0 0 0 0 26102 1 0 0 0 0 26103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 30106 1 0 0 0 0 34107 1 0 0 0 0 34108 1 0 0 0 0 34109 1 0 0 0 0 35110 1 6 0 0 0 38111 1 0 0 0 0 39112 1 6 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 1 0 0 0 47118 1 0 0 0 0 48119 1 0 0 0 0 48120 1 0 0 0 0 50121 1 0 0 0 0 51122 1 0 0 0 0 53123 1 0 0 0 0 55124 1 0 0 0 0 57125 1 0 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 62128 1 0 0 0 0 M END > NP0011894 > NP-MRD > [H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C2=C(O[H])C([H])=C([H])C(=C2[H])C1([H])[H])C([H])([H])[H] > InChI=1S/C45H66N6O11/c1-7-27(2)16-14-12-10-8-9-11-13-15-17-38(55)50(5)35(26-52)43(59)47-28(3)41(57)46-25-39(56)51(6)40-31-19-21-37(54)33(24-31)32-22-30(18-20-36(32)53)23-34(45(61)62)49-42(58)29(4)48-44(40)60/h18-22,24,27-29,34-35,40,52-54H,7-17,23,25-26H2,1-6H3,(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,61,62)/t27-,28+,29+,34+,35-,40+/m1/s1 > CWWWHXMQYXOJSZ-NBTZKJHESA-N > C45H66N6O11 > 867.054 > 866.478956969 > 11 > 128 > 95.68935792886467 > 0 > 8 > 0 > 0 > (8S,11S,14S)-14-{2-[(2S)-2-[(2R)-2-[(12R)-N,12-dimethyltetradecanamido]-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid > 4.05 > 3.3578689153333343 > -5.41 > 1 > 3 > -1 > 8.677063920800661 > 3.535352999210764 > -2.847449974310183 > 255.00999999999996 > 230.58080000000004 > 21 > 0 > 3.35e-03 g/l > (8S,11S,14S)-14-{2-[(2S)-2-[(2R)-2-[(12R)-N,12-dimethyltetradecanamido]-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid > 0 > NP0011894 > Arylomycin A6 $$$$