77 84 0 0 1 0 0 0 0 0999 V2000 24.2200 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2200 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -14.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 -14.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9800 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9800 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 -14.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8800 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 -15.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0300 -14.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0300 -11.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -15.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 -15.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 -10.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 -10.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2400 -27.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2400 -25.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4300 -25.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 -25.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6200 -27.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4300 -27.7900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7400 -25.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1200 -25.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1200 -27.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -28.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4500 -28.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 -23.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6200 -21.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7400 -21.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 -21.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9300 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 -23.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1200 -21.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4300 -21.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4300 -23.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 -19.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9300 -17.6400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1200 -16.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 -17.6400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3100 -19.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 -19.6700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4300 -17.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 -17.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 -19.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3900 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3900 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5800 -14.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8400 -13.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8400 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5800 -11.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5800 -15.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2000 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2000 -14.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9400 -16.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9400 -17.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1300 -18.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3900 -17.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3900 -16.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1300 -15.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1300 -20.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 -15.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 -18.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0924 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3049 -12.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5173 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8916 -13.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3049 -13.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4076 -9.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0924 -10.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 9 14 1 0 0 0 15 16 1 0 0 0 13 16 1 0 0 0 11 17 2 0 0 0 2 18 1 0 0 0 1 19 1 0 0 0 3 20 1 0 0 0 7 21 1 0 0 0 16 22 1 6 0 0 13 23 1 6 0 0 49 41 1 1 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 35 1 0 0 0 25 26 1 0 0 0 38 41 1 1 0 0 24 32 1 6 0 0 36 42 1 1 0 0 26 27 1 0 0 0 35 43 1 1 0 0 40 30 1 1 0 0 29 33 1 6 0 0 27 28 1 0 0 0 29 34 1 1 0 0 28 29 1 0 0 0 29 24 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 44 1 0 0 0 27 30 1 1 0 0 47 50 1 1 0 0 24 25 1 0 0 0 12 50 1 6 0 0 45 51 1 1 0 0 25 31 1 1 0 0 44 52 1 6 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 53 58 1 0 0 0 57 19 1 1 0 0 55 59 1 1 0 0 53 60 1 1 0 0 54 61 1 6 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 62 67 1 0 0 0 64 68 1 1 0 0 62 69 1 1 0 0 63 70 1 6 0 0 66 59 1 1 0 0 15 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 15 74 2 0 0 0 72 75 2 0 0 0 22 76 1 0 0 0 71 77 1 1 0 0 M END > CHEBI:81906 > Mithramycin DK > 2 > C52H74O24 > 1083.12960 > 1082.45700 > 0 > CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(C)=O > InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 > GXBYLUZTDNFHPE-HBTOKZPTSA-N > C18711 $$$$