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C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6412 1.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2875 1.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2875 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5718 2.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5718 3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3158 3.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9993 3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9993 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5743 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3103 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3103 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0255 -2.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8594 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3579 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6094 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2236 1.3822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7847 2.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3871 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5030 1.8389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1.8504 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5930 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5930 -0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9002 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3189 -1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9081 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9081 0.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5680 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3380 0.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3380 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6393 -1.1315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2843 -1.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2843 -1.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9993 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9993 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3119 -3.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5751 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5751 -2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5680 1.3547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3103 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3103 2.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0208 2.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8478 1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5910 -1.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1632 -0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0249 -2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3499 -2.1603 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 2.2307 2.8555 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 2.2307 2.8555 0.0000 Na 0 3 0 0 0 0 0 0 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 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 2 0 0 0 0\n 12 13 1 0 0 0 0\n 14 13 2 0 0 0 0\n 15 14 1 0 0 0 0\n 10 15 2 0 0 0 0\n 14 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 2 0 0 0 0\n 19 20 1 0 0 0 0\n 21 20 2 0 0 0 0\n 22 21 1 0 0 0 0\n 17 22 2 0 0 0 0\n 12 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 24 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 23 27 1 0 0 0 0\n 28 8 1 0 0 0 0\n 29 28 2 0 0 0 0\n 5 29 1 0 0 0 0\n 6 30 1 0 0 0 0\n 30 31 2 0 0 0 0\n 30 32 2 0 0 0 0\n 30 33 1 0 0 0 0\n 2 34 1 0 0 0 0\n 34 35 2 0 0 0 0\n 36 35 1 0 0 0 0\n 37 36 2 0 0 0 0\n 1 37 1 0 0 0 0\n 36 38 1 0 0 0 0\n 38 39 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 2 0 0 0 0\n 41 42 1 0 0 0 0\n 43 42 2 0 0 0 0\n 44 43 1 0 0 0 0\n 39 44 2 0 0 0 0\n 43 45 1 0 0 0 0\n 45 46 1 0 0 0 0\n 46 47 2 0 0 0 0\n 47 48 1 0 0 0 0\n 48 49 2 0 0 0 0\n 50 49 1 0 0 0 0\n 51 50 2 0 0 0 0\n 46 51 1 0 0 0 0\n 41 52 1 0 0 0 0\n 52 53 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 52 56 1 0 0 0 0\n 1 57 1 0 0 0 0\n 57 58 2 0 0 0 0\n 57 59 2 0 0 0 0\n 57 60 1 0 0 0 0\nM CHG 4 33 -1 60 -1 61 1 62 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 61 62\nM SPA 1 1 61\nM SDI 1 4 1.8107 2.4355 1.8107 3.2755\nM SDI 1 4 2.6507 3.2755 2.6507 2.4355\nM SMT 1 2\nM END", "smiles": "CN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(/C=C/c4ccc(cc4S(=O)(=O)[O-])Nc5nc(Nc6ccccc6)nc(n5)N(C)CCO)c(c3)S(=O)(=O)[O-])n1.[Na+].[Na+]", "formula": "C38H38N12O8S2.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "900.8971", "optical_activity": "NONE", "references": [ "53e9258d-8d86-45aa-901d-3cc6d8176a2c", "04a22167-88d8-4936-82e2-4d48e4569989" ], "stereo_centers": 0 }, "unii": "31F73WR7CZ" } ] }