CDK 1030232200 85 93 0 0 0 0 0 0 0 0999 V2000 4.2868 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.2375 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 6.2872 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -1.2457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5392 -2.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9319 1.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9058 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 -3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 1.2593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5099 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 0.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0747 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 -1.2915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0470 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 1.9382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5337 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3327 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 2.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9497 1.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 1.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0318 -0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 3.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5139 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3989 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 3.2962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4529 4.7869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6289 3.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5679 6.2111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7439 5.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3902 6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2142 6.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5662 5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8589 6.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 4.5877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5052 7.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4512 3.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7422 4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 7.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8049 3.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0958 3.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6273 3.0970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3362 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9809 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8032 2.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1569 1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2719 2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9792 1.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0942 2.8979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4478 2.1525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3329 0.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5628 3.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2702 2.0861 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 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 6 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 6 0 0 0 10 14 1 6 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 17 14 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 3 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 26 24 1 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 6 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 1 0 0 0 27 34 1 0 0 0 0 28 35 1 6 0 0 0 36 28 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 40 32 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 43 36 1 0 0 0 0 36 44 1 1 0 0 0 37 45 2 0 0 0 0 40 46 1 1 0 0 0 47 41 1 6 0 0 0 42 48 1 0 0 0 0 43 49 1 1 0 0 0 46 50 1 0 0 0 0 51 47 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 6 0 0 0 51 54 1 1 0 0 0 55 51 1 0 0 0 0 56 54 1 6 0 0 0 55 57 1 1 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 60 63 1 1 0 0 0 61 64 1 6 0 0 0 62 65 1 6 0 0 0 66 64 1 1 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 67 70 2 0 0 0 0 67 71 1 0 0 0 0 72 68 1 0 0 0 0 69 73 1 0 0 0 0 74 72 1 0 0 0 0 72 75 1 6 0 0 0 74 76 1 1 0 0 0 77 76 1 6 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 82 80 1 0 0 0 0 80 83 1 6 0 0 0 81 84 1 1 0 0 0 82 85 1 1 0 0 0 10 12 1 0 0 0 0 34 40 1 0 0 0 0 37 39 1 0 0 0 0 39 42 2 3 0 0 0 43 47 1 0 0 0 0 52 55 1 0 0 0 0 61 62 1 0 0 0 0 73 74 1 0 0 0 0 81 82 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > CHEBI:205610 > Tetrocarcin O > 2 > C61H90N2O22 > 1203.383 > 1202.59852 > 0 > O=[N+]([O-])[C@@]1([C@@H](NC(=O)OC)[C@H](O[C@H](C1)O[C@@H]2C(=CC3[C@@]4(OC(=O)C(C4=O)=C([C@@]5([C@H](C(=CC2)C)C=C[C@@H]6[C@@H](O[C@@H]7O[C@H]([C@H](OC(=O)C)[C@@H](C7)O[C@@H]8O[C@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@@H](C9)O)C)CC8)C)C)[C@@H](C)C[C@@H]([C@@H]56)C)C)O)C[C@H](CO)C[C@@H]3O)C)C)C > InChI=1S/C61H90N2O22/c1-27-13-16-42(81-48-25-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)20-39-40(66)21-36(26-64)24-61(39)56(70)49(57(71)85-61)55(69)60(11)38(27)15-14-37-50(60)29(3)19-30(4)52(37)84-47-23-44(53(33(7)78-47)80-35(9)65)83-45-18-17-43(31(5)76-45)82-46-22-41(67)51(68)32(6)77-46/h13-15,20,29-34,36-48,50-54,64,66-69H,16-19,21-26H2,1-12H3,(H,62,72)/b27-13+,28-20?,55-49?/t29-,30-,31-,32-,33-,34+,36+,37-,38-,39?,40-,41+,42-,43+,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,59-,60+,61-/m0/s1 > OZSIZYJXJZFSFQ-KFPPFFLSSA-N $$$$