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0.9134 -6.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.3147 -6.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.6688 -5.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.0572 -0.7494 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5929 -0.5315 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.6458 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -0.0007 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 2.0779 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 2.6038 -0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 2.9040 1.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1383 3.4572 1.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1479 4.2321 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 4.1529 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 4.8748 -2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 4.7944 -3.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 5.6728 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 5.7530 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 5.0358 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 5.0968 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9094 6.4649 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 4.0326 1.8747 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.7360 -5.3935 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -5.6602 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -4.3690 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -4.8613 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -6.2884 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -4.3590 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -5.7863 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -4.7821 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.9560 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -3.3081 4.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -5.4194 4.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -4.1207 6.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -3.0826 4.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -3.8745 8.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -2.2861 9.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -0.2234 8.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 0.7277 5.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.3615 4.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -7.0586 7.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -2.8220 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -0.6173 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.0658 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -1.3641 -5.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.2911 -7.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 0.3223 -7.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 1.3647 -8.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -0.0176 -9.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -0.6407 -6.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 3.0029 -6.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 3.0077 -7.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 3.9260 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 4.6728 -6.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 1.4640 -5.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 0.7731 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -0.8293 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -1.3865 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 0.3185 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.9770 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.0683 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 0.5427 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 2.3124 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.6106 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 4.1373 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 3.5174 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 4.0533 -4.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 6.2302 -3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 6.3952 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 5.1506 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 6.5287 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 6.5310 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 7.2639 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 4.4292 2.8085 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 2 0 0 0 0 7 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 5 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 34 43 1 0 0 0 0 25 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 48 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 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 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 1 0 0 0 0 59 61 1 0 0 0 0 18 12 1 0 0 0 0 43 30 1 0 0 0 0 61 50 1 0 0 0 0 41 35 1 0 0 0 0 58 52 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 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 6 0 0 0 6 70 1 0 0 0 0 9 71 1 0 0 0 0 10 72 1 6 0 0 0 11 73 1 0 0 0 0 11 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 17 78 1 0 0 0 0 18 79 1 0 0 0 0 21 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 6 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 6 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 40 94 1 0 0 0 0 44 95 1 6 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 50102 1 1 0 0 0 51103 1 0 0 0 0 51104 1 0 0 0 0 53105 1 0 0 0 0 55106 1 0 0 0 0 56107 1 0 0 0 0 57108 1 0 0 0 0 59109 1 6 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 60112 1 0 0 0 0 61113 1 0 0 0 0 M END > NP0022650 > NP-MRD > [H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C1/O[C@]([H])(N2C(=O)N([H])C(=O)C([H])([H])C2([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@]([H])(N(C(=O)[C@]1([H])N([H])[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C(O[H])=C1[H] > InChI=1S/C40H52N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-9,14,16,19-21,28-31,33,37,42,49-51H,10-13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21+,28-,29+,30-,31-,33+,37-/m0/s1 > AZGANZVUWUCOGH-XHPQRKPJSA-N > C40H52N8O12S > 868.96 > 868.34254032 > 13 > 113 > 89.13137278379561 > 0 > 10 > 0 > 0 > (2S)-2-({[(1S)-1-{[(1R,2R)-1-({[(2Z,4S,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(1S,3R)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid > 0.55 > -3.3432545796019655 > -4.07 > 1 > 5 > 0 > 9.142216176077453 > 3.248365882901266 > 7.598761277980864 > 288.3 > 219.7212 > 16 > 0 > 7.42e-02 g/l > (2S)-2-({[(1S)-1-{[(1R,2R)-1-({[(2Z,4S,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)-2-{1-[(1S,3R)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-N-methylformamido}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(3-hydroxyphenyl)propanoic acid > 0 > NP0022650 > Napsamycin D $$$$