CDK 1030232201 74 76 0 0 0 0 0 0 0 0999 V2000 8.4995 6.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8060 5.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6304 5.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 1.5504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0429 4.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1824 6.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 0.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6607 4.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8498 5.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8372 4.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1315 3.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.6305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2527 3.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 2.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9500 3.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6491 -0.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4758 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2537 4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 3.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2209 2.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0698 4.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 -0.5422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9589 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 2.0224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3735 5.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1501 -1.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8324 2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 5.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1897 5.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9037 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4923 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4488 0.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8580 0.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 2.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9728 -2.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5909 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 1.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -4.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 -0.1360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9837 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3946 -0.6348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2966 -0.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9678 0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9148 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2912 -1.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 2 0 0 0 0 17 12 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 20 15 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 31 25 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 34 28 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 6 0 0 0 32 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 34 41 1 1 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 2 0 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 44 50 2 0 0 0 0 44 51 1 0 0 0 0 45 52 2 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 55 48 1 1 0 0 0 51 56 1 0 0 0 0 55 57 1 0 0 0 0 58 55 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 57 61 2 0 0 0 0 58 62 1 1 0 0 0 58 63 1 0 0 0 0 60 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 10 11 1 0 0 0 0 39 46 1 0 0 0 0 57 59 1 0 0 0 0 M END > CHEBI:216034 > C15 bacillomycin D > 2 > 3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-13-dodecyl-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid > C49H76N10O15 > 1045.202 > 1044.54916 > 0 > O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(CC(N[C@H](C(N[C@@H](C(N[C@@H]1CC(=O)N)=O)CC3=CC=C(O)C=C3)=O)CC(=O)N)=O)CCCCCCCCCCCC)[C@H](O)C)CO)CCC(=O)O)CCC2 > InChI=1S/C49H76N10O15/c1-3-4-5-6-7-8-9-10-11-12-14-30-24-40(65)53-34(25-38(50)63)45(70)55-33(23-29-16-18-31(62)19-17-29)44(69)56-35(26-39(51)64)49(74)59-22-13-15-37(59)47(72)54-32(20-21-41(66)67)43(68)57-36(27-60)46(71)58-42(28(2)61)48(73)52-30/h16-19,28,30,32-37,42,60-62H,3-15,20-27H2,1-2H3,(H2,50,63)(H2,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,70)(H,56,69)(H,57,68)(H,58,71)(H,66,67)/t28-,30?,32+,33-,34+,35-,36-,37+,42+/m1/s1 > LZNAKJSASUOPIN-DHWLUEHJSA-N $$$$