CDK 1029232201 73 74 0 0 0 0 0 0 0 0999 V2000 9.9415 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -0.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8133 5.5069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1667 6.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5969 5.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8419 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3213 6.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2121 5.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7654 6.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1059 7.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 7.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0339 2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 0.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 7.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9251 8.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 1.0105 0.0000 C 0 0 2 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 8.6659 6.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3356 8.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 5.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 6.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7292 2.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 0.7721 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 7.3536 6.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 3.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1219 1.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 6.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 4.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 3.7277 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 6.0750 7.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 6.1241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8773 4.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 4.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 5.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 6.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0853 5.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3897 4.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 4.7821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8261 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 2.8034 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 6.1198 4.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 6.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 5.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 4.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 5.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8678 3.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 4.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 6.3757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6710 3.0280 0.0000 O 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 0 0 0 0 4 6 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 22 18 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 30 24 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 6 0 0 0 37 32 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 1 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 47 41 1 0 0 0 0 42 48 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 47 53 1 0 0 0 0 47 54 1 1 0 0 0 48 55 2 0 0 0 0 48 56 1 0 0 0 0 57 50 1 0 0 0 0 51 58 2 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 53 61 1 0 0 0 0 54 62 1 0 0 0 0 57 63 1 6 0 0 0 58 64 1 0 0 0 0 59 65 2 0 0 0 0 60 66 1 0 0 0 0 60 67 1 0 0 0 0 61 68 2 0 0 0 0 63 69 1 0 0 0 0 64 70 2 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 70 73 1 0 0 0 0 57 61 1 0 0 0 0 65 70 1 0 0 0 0 M END > CHEBI:202608 > Bacillomycin Lc 2 > 2 > 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid > C47H74N10O16 > 1035.163 > 1034.52843 > 0 > O=C1N[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@@H](C(N[C@H]1[C@H](O)C)=O)CO)=O)CCC(=O)O)=O)CO)=O)CC2=CC=C(O)C=C2)CC(=O)N)CCCCCCCCCC(C)C > InChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1 > GVLISDGZEVBRHD-QJFMAMMKSA-N $$$$