CDK 1030232200 81 81 0 0 0 0 0 0 0 0999 V2000 2.6697 -1.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -1.7323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6235 -2.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4203 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 1.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 -3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -2.3664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5093 2.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 -2.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 3.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 3.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -2.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -1.7323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 4.7329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2845 -1.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 5.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 5.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8678 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 5.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 5.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 -1.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8758 6.4653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6897 0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6235 6.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 7.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 7.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 7.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 7.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 7.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7157 1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9751 2.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7700 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 7.0994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9032 3.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 7.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 7.9244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6897 3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2126 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2126 3.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2074 7.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 6.8139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 8.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 8.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4649 4.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 4.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6087 6.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5277 9.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8678 5.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 5.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 7.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8148 6.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 7.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 7.8942 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 6 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 10 17 2 0 0 0 0 18 10 1 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 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 32 27 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 0 0 0 0 32 36 1 1 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 37 42 2 0 0 0 0 43 37 1 0 0 0 0 44 41 1 0 0 0 0 43 45 1 6 0 0 0 46 43 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 1 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 1 0 0 0 47 52 2 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 48 55 1 0 0 0 0 49 56 2 0 0 0 0 57 49 1 0 0 0 0 50 58 1 0 0 0 0 59 53 1 6 0 0 0 57 60 1 0 0 0 0 57 61 1 6 0 0 0 59 62 1 0 0 0 0 63 59 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 61 66 1 0 0 0 0 62 67 2 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 63 70 1 6 0 0 0 64 71 2 0 0 0 0 72 64 1 0 0 0 0 73 68 1 0 0 0 0 69 74 1 0 0 0 0 72 75 1 0 0 0 0 72 76 1 1 0 0 0 73 77 1 0 0 0 0 73 78 1 6 0 0 0 77 79 2 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 75 77 1 0 0 0 0 M END > CHEBI:206559 > Bacillistatin 1 > 2 > (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-12,24,36-trimethyl-3,9,15,21,27,33-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone > C57H96N6O18 > 1153.419 > 1152.67811 > 0 > O=C1O[C@@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(N[C@@H](C(O[C@@H](C(N[C@@H](C(O[C@H](C(N[C@H]1C(C)C)=O)C)=O)C(C)C)=O)[C@H](CC)C)=O)C(C)C)=O)C)C(C)C)[C@H](CC)C)C(C)C)C)C(C)C)[C@H](CC)C > InChI=1S/C57H96N6O18/c1-22-31(16)43-49(67)61-37(25(4)5)52(70)76-35(20)47(65)59-41(29(12)13)56(74)80-45(33(18)24-3)51(69)63-39(27(8)9)54(72)78-36(21)48(66)60-42(30(14)15)57(75)81-44(32(17)23-2)50(68)62-38(26(6)7)53(71)77-34(19)46(64)58-40(28(10)11)55(73)79-43/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+/m0/s1 > NWXOLMBBOHPPQK-ZKGCIACQSA-N $$$$