Mrv1652307012118003D 156159 0 0 0 0 999 V2000 14.3517 0.9570 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3821 1.6426 1.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8298 0.7852 -0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8848 1.5017 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5237 0.1230 0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4006 1.0329 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0150 2.0027 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1517 0.1859 0.8972 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7190 -0.6206 -0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4982 -1.4315 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3549 -0.5733 0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1229 -1.3536 0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5197 -2.0914 -0.2865 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1550 -1.0738 -1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2111 -0.0477 -0.8115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9374 -0.6208 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -1.7409 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.0995 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -0.3470 1.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0786 -1.2886 2.2954 C 0 0 2 0 0 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0 0 2 0 0 0 0 0 0 0 0 0 -3.9815 3.6461 -3.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9265 4.3702 -3.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 4.6312 -2.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7149 3.7863 -1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 3.4526 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 4.4268 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 2.1984 -0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1903 0.9992 -1.2019 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1102 0.1061 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 1.3088 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 2.0131 0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.8552 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 0.8258 2.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 1.0649 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1864 -0.1380 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 1.4318 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4562 1.8332 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9044 2.6445 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5731 -0.0724 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4882 2.5155 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 4.6826 -1.6338 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 0.6005 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 0.6308 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 1.0393 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.9762 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.8565 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -1.2659 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -3.1505 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -4.2537 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -2.6356 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -4.0573 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -2.0709 3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 -3.1098 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 -4.8046 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -4.7420 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -5.6189 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -6.2006 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -6.2026 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -7.3045 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -3.5800 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 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-0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 3.0002 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.7913 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.0429 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 4.9624 -3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 5.0789 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 5.4610 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 2.4831 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.3525 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 0.2341 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -0.9664 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 0.3404 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 2.0946 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 2.9561 1.2649 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 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 1 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 2 0 0 0 0 25 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 30 31 1 0 0 0 0 30 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 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 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 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 46 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 68 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 19 1 0 0 0 0 33 27 1 0 0 0 0 56 50 1 0 0 0 0 65 60 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 2 78 1 0 0 0 0 2 79 1 0 0 0 0 3 80 1 6 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 4 83 1 0 0 0 0 5 84 1 0 0 0 0 5 85 1 0 0 0 0 6 86 1 1 0 0 0 7 87 1 0 0 0 0 7 88 1 0 0 0 0 7 89 1 0 0 0 0 8 90 1 0 0 0 0 8 91 1 0 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 10 94 1 0 0 0 0 10 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 14102 1 0 0 0 0 14103 1 0 0 0 0 15104 1 0 0 0 0 15105 1 0 0 0 0 18106 1 0 0 0 0 19107 1 6 0 0 0 20108 1 0 0 0 0 20109 1 0 0 0 0 21110 1 6 0 0 0 22111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 27115 1 1 0 0 0 28116 1 1 0 0 0 29117 1 0 0 0 0 30118 1 1 0 0 0 31119 1 0 0 0 0 31120 1 0 0 0 0 31121 1 0 0 0 0 32122 1 0 0 0 0 32123 1 0 0 0 0 36124 1 1 0 0 0 37125 1 6 0 0 0 38126 1 0 0 0 0 39127 1 0 0 0 0 39128 1 0 0 0 0 41129 1 0 0 0 0 41130 1 0 0 0 0 43131 1 0 0 0 0 46132 1 1 0 0 0 47133 1 1 0 0 0 48134 1 0 0 0 0 49135 1 0 0 0 0 49136 1 0 0 0 0 51137 1 0 0 0 0 52138 1 0 0 0 0 54139 1 0 0 0 0 55140 1 0 0 0 0 56141 1 0 0 0 0 57142 1 0 0 0 0 60143 1 1 0 0 0 61144 1 0 0 0 0 61145 1 0 0 0 0 62146 1 6 0 0 0 63147 1 0 0 0 0 64148 1 0 0 0 0 64149 1 0 0 0 0 68150 1 6 0 0 0 69151 1 6 0 0 0 70152 1 0 0 0 0 70153 1 0 0 0 0 70154 1 0 0 0 0 71155 1 0 0 0 0 72156 1 0 0 0 0 M END > NP0005137 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])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])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] > InChI=1S/C51H82N8O15/c1-6-27(2)19-28(3)13-11-9-7-8-10-12-14-40(67)54-35-21-33(62)24-53-49(72)44-45(68)29(4)25-59(44)51(74)43(38(65)23-39(52)66)57-48(71)42(37(64)20-31-15-17-32(61)18-16-31)56-47(70)36-22-34(63)26-58(36)50(73)41(30(5)60)55-46(35)69/h15-18,27-30,33-38,41-45,60-65,68H,6-14,19-26H2,1-5H3,(H2,52,66)(H,53,72)(H,54,67)(H,55,69)(H,56,70)(H,57,71)/t27-,28-,29-,30+,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-,45-/m0/s1 > PMBUXEBEPGKBPM-GJNUVZHBSA-N > C51H82N8O15 > 1047.258 > 1046.589963972 > 15 > 156 > 110.95165798921806 > 0 > 13 > 0 > 0 > (10S,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,25-trihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 1.19 > -2.2173438076666647 > -4.04 > 1 > 4 > 0 > 11.334526567114596 > 9.495841281313957 > -3.1105883267767673 > 370.81999999999994 > 266.3678000000001 > 20 > 0 > 9.51e-02 g/l > (10S,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,25-trihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0 > NP0005137 > L-691936 $$$$