Mrv1652309072212382D 86 87 0 0 0 0 999 V2000 -7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 O 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 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 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 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 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 4 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 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 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 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 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 70 68 1 4 0 0 0 70 71 2 0 0 0 0 72 71 1 4 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 19 74 1 0 0 0 0 74 75 1 0 0 0 0 50 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 77 85 1 0 0 0 0 47 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > NP0248393 > NP-MRD > CNC(=N)NCCCC=CCCCC(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(O)=O)C2O)CC(O)CC(CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O > InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)29-44(83-56(78)32-54(74)75)27-43(66)28-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65) > LHVZFSWCVJDULO-UHFFFAOYSA-N > C62H105N3O21 > 1228.522 > 1227.724057413 > 21 > 191 > 133.77093067600222 > 0 > 15 > 0 > 0 > 3-({5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl}oxy)-3-oxopropanoic acid > 1.477587631980492 > 0 > 2 > -1 > 3.6493544796852295 > 3.004827733653697 > 12.412711407272656 > 412.94000000000005 > 331.4864999999999 > 19 > 0 > 3-({5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl}oxy)-3-oxopropanoic acid > 0 > NP0248393 > 3-({5-[(2-carboxyacetyl)oxy]-3,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-35-yl}oxy)-3-oxopropanoic acid $$$$