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0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.0215 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 2.1248 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 0.9149 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 1.8706 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8491 2.4564 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8599 1.0620 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1027 1.8779 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2786 1.0198 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 0.7242 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7209 -0.0750 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5088 -0.6057 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1797 -0.3219 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0801 0.4787 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0778 0.1121 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -1.1842 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -2.3473 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5300 -3.2016 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -3.0428 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -2.5515 2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -4.1838 1.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -4.3973 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3888 -5.5849 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -6.2826 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -5.9298 -2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -7.0819 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -4.6517 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7871 -4.1119 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0863 -3.8623 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -2.9480 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 -4.6107 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1911 -4.7557 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 -7.0282 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 -6.9840 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -3.0293 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.0607 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 -1.6834 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 -0.2180 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 -0.7538 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 0.4137 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.1588 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.0182 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 1.4277 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 0.8943 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7454 3.7706 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3953 3.1782 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 3.1946 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 0.9650 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9997 1.7382 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 2.7287 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 3.2225 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 3.6618 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 6.7560 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 5.6232 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 4.5235 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 5.6876 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 3.9962 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 2.8100 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 1.5252 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 1.9983 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 0.3169 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 0.6860 -1.7284 H 0 0 0 0 0 0 0 0 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0 0 0 0 0 9.3898 2.4577 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 1.1143 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9915 -0.3058 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3674 -1.2308 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8127 -0.7508 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8534 0.6812 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2328 -1.8798 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 -1.3884 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -1.2553 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -2.1378 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 -4.2041 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -3.2066 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -2.8289 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -4.9599 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -3.5410 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -7.0200 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -7.9633 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -7.0579 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -5.7480 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -4.2367 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -4.9245 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -3.2477 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -3.7887 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 -4.8341 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 -5.5560 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 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 2 0 0 0 0 8 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 13 15 1 0 0 0 0 11 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 2 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 3 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 28 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 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 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 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 47 55 1 0 0 0 0 55 56 1 0 0 0 0 39 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 62 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 2 1 0 0 0 0 54 49 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 5 75 1 0 0 0 0 6 76 1 6 0 0 0 7 77 1 0 0 0 0 7 78 1 0 0 0 0 7 79 1 0 0 0 0 10 80 1 0 0 0 0 11 81 1 6 0 0 0 12 82 1 0 0 0 0 12 83 1 0 0 0 0 13 84 1 6 0 0 0 14 85 1 0 0 0 0 14 86 1 0 0 0 0 14 87 1 0 0 0 0 15 88 1 0 0 0 0 15 89 1 0 0 0 0 15 90 1 0 0 0 0 18 91 1 0 0 0 0 19 92 1 6 0 0 0 22 93 1 0 0 0 0 23 94 1 1 0 0 0 24 95 1 0 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 27 98 1 0 0 0 0 28 99 1 6 0 0 0 29100 1 0 0 0 0 29101 1 0 0 0 0 30102 1 0 0 0 0 30103 1 0 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 34106 1 0 0 0 0 34107 1 0 0 0 0 35108 1 0 0 0 0 35109 1 0 0 0 0 38110 1 0 0 0 0 39111 1 6 0 0 0 40112 1 0 0 0 0 41113 1 0 0 0 0 43114 1 0 0 0 0 43115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 1 0 0 0 46119 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 1 0 0 0 48123 1 0 0 0 0 48124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 0 0 0 0 52127 1 0 0 0 0 53128 1 0 0 0 0 54129 1 0 0 0 0 56130 1 0 0 0 0 56131 1 0 0 0 0 56132 1 0 0 0 0 57133 1 1 0 0 0 58134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 61137 1 0 0 0 0 62138 1 6 0 0 0 66139 1 0 0 0 0 66140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 72146 1 0 0 0 0 72147 1 0 0 0 0 72148 1 0 0 0 0 M END > NP0005124 > NP-MRD > [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1 > PONFOSATPJORFV-AFQNMZSJSA-N > C50H76N10O12 > 1009.216 > 1008.564417927 > 14 > 148 > 107.96154528895687 > 0 > 9 > 0 > 0 > (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid > 1.79 > -0.9890387428766262 > -5.14 > 0 > 2 > 0 > 10.805911900616895 > 3.5182844434136995 > 11.808785104203956 > 332.14 > 268.05080000000004 > 16 > 0 > 7.23e-03 g/l > (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid > 0 > NP0005124 > [D-MeO-Glu6]MC-LR $$$$