49849722 -OEChem-04192417302D 126129 0 1 0 0 0 0 0999 V2000 8.0672 -2.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -4.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -3.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -0.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 2.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5898 -3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 4.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 2.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3650 -0.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -2.1399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9449 -3.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1894 -3.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0672 -3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -2.1399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3351 -2.6399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4691 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -1.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2942 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 2.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7992 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3650 2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 2.7437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2311 3.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4990 -0.2563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3650 4.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3650 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 0.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4990 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 -0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3650 1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 2.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6330 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -4.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1938 2.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 1.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4990 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9631 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 2.2584 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 6.7804 -1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -3.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 -3.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6680 -4.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4663 -4.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -3.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -2.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -0.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7132 -4.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5107 -4.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8751 -3.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 3.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9665 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2870 4.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7680 3.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2311 4.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 4.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9665 4.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7629 0.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -0.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 0.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2870 1.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4431 -0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8416 -0.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0960 2.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 1.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9665 1.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8416 0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4431 1.3263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -1.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 -0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 1.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -5.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -5.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 -4.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 3.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -2.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -3.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -3.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -0.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 2.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 1.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0359 2.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 2.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 0.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 4.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2731 2.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 3.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6531 3.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 2.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7503 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.1402 1.6856 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 45 1 0 0 0 0 19 3 1 1 0 0 0 3 46 1 0 0 0 0 18 4 1 6 0 0 0 4 85 1 0 0 0 0 5 33 1 0 0 0 0 5 43 1 0 0 0 0 27 6 1 6 0 0 0 6 55 1 0 0 0 0 7 24 2 0 0 0 0 28 8 1 1 0 0 0 8114 1 0 0 0 0 9 32 2 0 0 0 0 42 10 1 6 0 0 0 10123 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 58 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 6 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 6 0 0 0 23 70 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 30 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 28 1 0 0 0 0 27 75 1 0 0 0 0 28 30 1 0 0 0 0 28 76 1 0 0 0 0 29 34 1 0 0 0 0 29 43 1 0 0 0 0 29 79 1 1 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 44 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 33 37 1 0 0 0 0 33 40 1 1 0 0 0 33 82 1 0 0 0 0 34 38 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 39 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 40 2 3 0 0 0 36 88 1 0 0 0 0 37 42 1 0 0 0 0 37 48 1 6 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 50 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 47 1 0 0 0 0 42 97 1 0 0 0 0 44 51 2 0 0 0 0 44 53 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47 52 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 54 1 1 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51113 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 56 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56 57 2 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 M ISO 3 57 13 125 2 126 2 M END > 49849722 > 1 > 1480 > 12 > 3 > 7 > AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAqHSGAIAAAAgAAAICAHIAAgTFBYAoSQHUAAHpgCfIAPY7PTOAAAAAAAAAABAAAIAAACAAAAAAAAAAA== > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone > InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1/i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