Mrv1652307042108063D 121120 0 0 0 0 999 V2000 8.5915 2.0034 -4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4143 1.9446 -3.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6450 1.1361 -3.4973 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5057 1.0501 -2.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7991 0.3853 -1.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7926 0.3767 0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0954 -0.2980 1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8411 0.4142 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -0.1713 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 0.4590 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 1.6846 2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -0.2889 1.7867 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 0.1562 2.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4019 -0.3955 3.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3978 -1.8660 3.5254 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5534 -2.6690 2.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1403 -2.4749 2.6831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -2.7224 3.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -2.5411 3.9388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -3.1347 4.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -0.0040 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -0.5837 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 0.5033 1.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.3317 -0.0574 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5329 1.6556 -0.8348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0767 2.6833 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.0384 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 0.1070 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.3120 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 -0.5784 0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2129 -2.0706 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4097 -2.7114 0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6308 -2.3613 0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -2.9533 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 -3.7432 1.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1645 -2.6872 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2077 -3.3856 0.6914 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.2279 -3.2224 -1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9491 -4.7208 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 -2.5873 -2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 0.1307 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 0.1305 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 0.8583 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 1.5614 -0.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4024 1.6827 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 1.2594 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 2.2589 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 2.3938 -0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2126 3.8584 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3604 4.3872 -1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8632 1.6600 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4973 0.2346 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9659 -0.6384 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7984 -0.1819 -1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.9794 -1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4862 3.6248 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 3.7173 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 3.2638 -3.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 4.8860 -1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 3.0527 -4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 1.6943 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 1.3376 -5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8302 1.4165 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7143 2.9430 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2971 0.1040 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2289 1.5121 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4409 0.4844 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8625 2.0452 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 0.9328 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5165 -0.6445 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1475 1.3933 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6565 -0.2147 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7672 -0.2436 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9357 -1.3436 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8922 1.4451 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 -1.2240 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -1.3005 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 1.2685 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -0.0041 3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 0.0102 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -2.0943 4.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -2.3176 3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -3.7559 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -2.7015 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -2.1414 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -1.9458 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -3.0627 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 1.0058 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.4184 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.8929 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 1.4386 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 2.3224 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.3939 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -0.2388 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -2.3660 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -2.4457 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -2.4389 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -3.8351 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 -1.7294 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3590 -1.6074 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 -4.3767 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2123 -2.9892 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2125 -3.0218 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9218 -5.2322 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 -5.0481 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 -4.9607 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -1.8638 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 0.9320 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 1.1061 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 2.6230 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7760 1.9740 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3612 4.4012 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1163 4.0060 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9929 5.2935 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8589 1.7469 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9702 2.1124 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3727 -0.7697 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8523 -1.1366 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 2.8410 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 4.5913 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4612 5.4268 -2.4649 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 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 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 18 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 24 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 1 0 0 0 0 32 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 38 40 1 0 0 0 0 30 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 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 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 44 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 0 0 0 0 3 66 1 0 0 0 0 4 67 1 0 0 0 0 4 68 1 0 0 0 0 5 69 1 0 0 0 0 5 70 1 0 0 0 0 6 71 1 0 0 0 0 6 72 1 0 0 0 0 7 73 1 0 0 0 0 7 74 1 0 0 0 0 8 75 1 0 0 0 0 9 76 1 0 0 0 0 12 77 1 0 0 0 0 13 78 1 1 0 0 0 14 79 1 0 0 0 0 14 80 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 17 85 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 23 88 1 0 0 0 0 24 89 1 6 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 26 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 1 0 0 0 31 95 1 0 0 0 0 31 96 1 0 0 0 0 32 97 1 0 0 0 0 32 98 1 0 0 0 0 33 99 1 0 0 0 0 36100 1 6 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 6 0 0 0 39104 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 6 0 0 0 47110 1 0 0 0 0 48111 1 1 0 0 0 49112 1 0 0 0 0 49113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 53117 1 0 0 0 0 53118 1 0 0 0 0 55119 1 6 0 0 0 56120 1 0 0 0 0 59121 1 0 0 0 0 M END > NP0022278 > NP-MRD > [H]OC(=O)[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C(=O)N([H])[H] > InChI=1S/C35H62N10O14/c1-3-4-5-6-7-8-9-12-25(50)42-21(11-10-14-40-35(38)59)29(52)44-23(18-47)31(54)43-22(13-15-39-32(55)26(37)19(2)48)30(53)45-27(28(51)34(57)58)33(56)41-20(17-46)16-24(36)49/h9,12,19-23,26-28,46-48,51H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,49)(H,39,55)(H,41,56)(H,42,50)(H,43,54)(H,44,52)(H,45,53)(H,57,58)(H3,38,40,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1 > UKZCPYJTHXIGBQ-ZLYGYSDWSA-N > C35H62N10O14 > 846.937 > 846.444696716 > 15 > 121 > 86.77410716172065 > 0 > 15 > 0 > 0 > (2S,3R)-3-[(2R)-4-[(2R,3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido]-3-{[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]carbamoyl}-2-hydroxypropanoic acid > -3.83 > -8.886893691408762 > -3.99 > 0 > 0 > 0 > 11.423337405237802 > 3.2046840304482593 > 7.9218084432809945 > 417.04999999999995 > 206.12360000000012 > 31 > 0 > 8.66e-02 g/l > (2S,3R)-3-[(2R)-4-[(2R,3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido]-3-{[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]carbamoyl}-2-hydroxypropanoic acid > 0 > NP0022278 > Rotihibin B $$$$