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5.3002 -4.6551 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 12.0237 -5.6480 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0\n 5.3002 -4.6551 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 12.0237 -5.6480 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 2 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 2 0 0 0 0\n 9 12 2 0 0 0 0\n 13 8 1 0 0 0 0\n 1 13 2 0 0 0 0\n 3 7 1 0 0 0 0\n 5 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 2 0 0 0 0\n 17 16 1 0 0 0 0\n 18 17 2 0 0 0 0\n 19 18 1 0 0 0 0\n 14 19 2 0 0 0 0\n 17 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 23 22 2 0 0 0 0\n 24 23 1 0 0 0 0\n 24 20 2 0 0 0 0\n 25 23 1 0 0 0 0\n 26 25 2 0 0 0 0\n 26 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 31 26 1 0 0 0 0\n 32 31 2 0 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 33 35 2 0 0 0 0\n 33 36 2 0 0 0 0\n 22 32 1 0 0 0 0\n 1 37 1 0 0 0 0\n 37 38 1 0 0 0 0\n 37 39 2 0 0 0 0\n 37 40 2 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\nM CHG 8 10 -1 28 -1 34 -1 38 -1 41 1 42 1 43 1 44 1\nM STY 2 1 MUL 2 MUL\nM SCN 1 1 HT \nM SAL 1 2 41 43\nM SPA 1 1 41\nM SDI 1 4 4.8802 -5.0751 4.8802 -4.2351\nM SDI 1 4 5.7202 -4.2351 5.7202 -5.0751\nM SMT 1 2\nM SCN 1 2 HT \nM SAL 2 2 42 44\nM SPA 2 1 42\nM SDI 2 4 11.6037 -6.0680 11.6037 -5.2280\nM SDI 2 4 12.4437 -5.2280 12.4437 -6.0680\nM SMT 2 2\nM END", "smiles": "c1cc(ccc1-c2[nH]c3cc(cc(c3n2)S(=O)(=O)[O-])S(=O)(=O)[O-])-c4nc5cc(cc(c5[nH]4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[H+].[H+]", "formula": "C20H10N4O12S4.2Na.2H", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "674.5736", "optical_activity": "NONE", "references": [ "633373cd-1d4f-42f8-b19e-344d94a37f82", "a7f3ea96-6de6-44f6-a0dd-01dc11048732" ], "stereo_centers": 0 }, "unii": "Z99XUY03BK" } ] }