54747612 -OEChem-05042417152D 78 80 0 1 0 0 0 0 0999 V2000 4.9338 10.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 7.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 10.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 6.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 6.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 9.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 6.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 6.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 3.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 10.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 8.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 9.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7998 9.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9338 9.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 8.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1738 9.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6938 9.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7998 8.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 7.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 7.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 9.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 9.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 7.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 8.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 10.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 8.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 9.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 11.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 7.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 7.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 9.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 8.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 8.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 10.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 10.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 10.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 10.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 11.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 10.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 11.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 6.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 11.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5238 10.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 11.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 11.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 10.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 10.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 11.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 11.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 6.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 6.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 9.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 7.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 8.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0528 6.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 3.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 54 1 0 0 0 0 22 2 1 1 0 0 0 2 55 1 0 0 0 0 24 3 1 6 0 0 0 3 56 1 0 0 0 0 4 26 2 0 0 0 0 5 27 1 0 0 0 0 5 64 1 0 0 0 0 6 30 1 0 0 0 0 6 65 1 0 0 0 0 7 29 2 0 0 0 0 8 37 1 0 0 0 0 8 70 1 0 0 0 0 9 38 2 0 0 0 0 10 41 1 0 0 0 0 10 75 1 0 0 0 0 11 44 1 0 0 0 0 11 76 1 0 0 0 0 12 44 2 0 0 0 0 13 45 1 0 0 0 0 13 77 1 0 0 0 0 14 46 1 0 0 0 0 14 78 1 0 0 0 0 15 45 2 0 0 0 0 16 46 2 0 0 0 0 23 17 1 1 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 1 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 1 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 27 31 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 38 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 37 1 0 0 0 0 34 39 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 40 2 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 46 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 M END > 54747612 > 1 > 1230 > 17 > 11 > 7 > AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADXzhmAYyDoNAAgCIAqHSGAKCAAAgIAAIiAHOCMgJNz6KkTKEcAAn4BEJmQf//veugAABAAAYAADAAAYQADAAAAAAAAAAAA== > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;citric acid > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-oxidanylpropane-1,2,3-tricarboxylic acid > (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;citric acid > InChI=1S/C22H24N2O9.C6H8O7/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13-,14+,17+,21-,22+;/m1./s1 > GEMWMFBEHWXEFI-IFLJXUKPSA-N > 652.17518294 > C28H32N2O16 > 652.6 > CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O > C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O > 334 > 652.17518294 > 0 > 46 > 6 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 21 1 5 23 17 5 19 47 5 22 2 5 20 48 5 28 33 8 28 34 8 24 3 6 33 37 8 34 39 8 37 40 8 39 40 8 $$$$