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0 0\n 9.6808 -6.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6808 -7.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3940 -7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1117 -7.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8249 -7.7476 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 11.8249 -8.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5426 -7.3351 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 11.1117 -6.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1117 -4.8604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8958 -4.0592 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 11.4596 -5.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8863 -4.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2499 -4.8604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 0.2422 -6.9193 0.0000 Cr 0 1 0 0 0 0 0 0 0 0 0 0\n 22 21 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 2 0 0 0 0\n 23 25 1 0 0 0 0\n 26 22 2 0 0 0 0\n 18 26 1 0 0 0 0\n 17 27 1 0 0 0 0\n 27 28 1 0 0 0 0\n 27 29 2 0 0 0 0\n 27 30 2 0 0 0 0\n 15 31 1 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 2 0 0 0 0\n 9 8 1 0 0 0 0\n 9 4 1 0 0 0 0\n 10 9 2 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 2 0 0 0 0\n 12 13 1 0 0 0 0\n 3 12 1 0 0 0 0\n 14 1 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 2 0 0 0 0\n 19 14 1 0 0 0 0\n 19 20 1 0 0 0 0\n 21 20 2 0 0 0 0\n 67 68 2 0 0 0 0\n 80 67 1 0 0 0 0\n 68 69 1 0 0 0 0\n 69 70 2 0 0 0 0\n 69 78 1 0 0 0 0\n 70 71 1 0 0 0 0\n 75 70 1 0 0 0 0\n 71 72 2 0 0 0 0\n 72 73 1 0 0 0 0\n 73 74 2 0 0 0 0\n 75 74 1 0 0 0 0\n 76 75 2 0 0 0 0\n 77 76 1 0 0 0 0\n 78 77 2 0 0 0 0\n 78 79 1 0 0 0 0\n 80 81 2 0 0 0 0\n 85 80 1 0 0 0 0\n 81 97 1 0 0 0 0\n 81 82 1 0 0 0 0\n 82 83 2 0 0 0 0\n 83 93 1 0 0 0 0\n 83 84 1 0 0 0 0\n 84 92 1 0 0 0 0\n 84 85 2 0 0 0 0\n 85 86 1 0 0 0 0\n 87 86 2 0 0 0 0\n 88 87 1 0 0 0 0\n 88 89 1 0 0 0 0\n 92 88 2 0 0 0 0\n 89 90 2 0 0 0 0\n 89 91 1 0 0 0 0\n 93 94 1 0 0 0 0\n 93 95 2 0 0 0 0\n 93 96 2 0 0 0 0\n 36 37 2 0 0 0 0\n 49 36 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 2 0 0 0 0\n 38 47 1 0 0 0 0\n 39 40 1 0 0 0 0\n 44 39 1 0 0 0 0\n 40 41 2 0 0 0 0\n 41 42 1 0 0 0 0\n 42 43 2 0 0 0 0\n 44 43 1 0 0 0 0\n 45 44 2 0 0 0 0\n 46 45 1 0 0 0 0\n 47 46 2 0 0 0 0\n 47 48 1 0 0 0 0\n 49 50 2 0 0 0 0\n 54 49 1 0 0 0 0\n 50 66 1 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 2 0 0 0 0\n 52 62 1 0 0 0 0\n 52 53 1 0 0 0 0\n 53 61 1 0 0 0 0\n 53 54 2 0 0 0 0\n 54 55 1 0 0 0 0\n 56 55 2 0 0 0 0\n 57 56 1 0 0 0 0\n 57 58 1 0 0 0 0\n 61 57 2 0 0 0 0\n 58 59 2 0 0 0 0\n 58 60 1 0 0 0 0\n 62 63 1 0 0 0 0\n 62 64 2 0 0 0 0\n 62 65 2 0 0 0 0\nM CHG 8 13 -1 23 1 25 -1 28 -1 31 -1 32 1 33 3 34 1\nM CHG 8 35 1 48 -1 58 1 60 -1 63 -1 66 -1 79 -1 89 1\nM CHG 4 91 -1 94 -1 97 -1 98 3\nM STY 3 1 MUL 2 MUL 3 MUL\nM SCN 1 1 HT \nM SAL 1 2 33 98\nM SPA 1 1 33\nM SDI 1 4 -0.1778 -7.3393 -0.1778 -6.4993\nM SDI 1 4 0.6622 -6.4993 0.6622 -7.3393\nM SMT 1 2\nM SCN 1 2 HT \nM SAL 2 3 32 34 35\nM SPA 2 1 32\nM SDI 2 4 -0.1139 -3.9771 -0.1139 -3.1371\nM SDI 2 4 0.7261 -3.1371 0.7261 -3.9771\nM SMT 2 3\nM SCN 1 3 HT \nM SAL 3 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 3 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30\nM SAL 3 15 31 36 37 38 39 40 41 42 43 44 45 46 47 48 49\nM SAL 3 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64\nM SAL 3 15 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79\nM SAL 3 15 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94\nM SAL 3 3 95 96 97\nM SPA 3 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SPA 3 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30\nM SPA 3 1 31\nM SDI 3 4 4.2548 -8.9925 4.2548 -3.6392\nM SDI 3 4 12.9626 -3.6392 12.9626 -8.9925\nM SMT 3 3\nM END", "smiles": "c1ccc2c(c1)ccc(c2/N=N/c3c4ccc(cc4c(cc3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].c1ccc2c(c1)ccc(c2/N=N/c3c4ccc(cc4c(cc3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].c1ccc2c(c1)ccc(c2/N=N/c3c4ccc(cc4c(cc3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Cr+3].[Cr+3].[Na+].[Na+].[Na+]", "formula": "3C20H10N3O7S.2Cr.3Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 3, "molecular_weight": "1482.09", "optical_activity": "NONE", "references": [ "0e0dfe08-b956-4369-8150-e63011532cfa", "549b304e-4ee0-4220-8278-e62e17bd94f6" ], "stereo_centers": 0 }, "unii": "C2VLY70GFU" } ] }