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10.6418 -4.8309 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 7.7648 0.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1729 -4.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8923 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6418 -5.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3703 -4.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4474 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0822 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4308 -4.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1729 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3520 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0666 -4.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6978 -4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4171 -5.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3703 -6.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0666 -5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9694 -4.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6841 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0850 -7.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8087 -6.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9694 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2547 -4.3820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8317 -6.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0850 -8.1798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5768 -3.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6408 -4.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7220 -3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0333 -8.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0679 -8.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0529 -9.0137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 14.5646 -9.1230 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 2 0 0 0 0\n 2 6 1 0 0 0 0\n 3 7 1 0 0 0 0\n 3 8 1 0 0 0 0\n 4 9 2 0 0 0 0\n 4 10 1 0 0 0 0\n 5 11 1 0 0 0 0\n 6 12 2 0 0 0 0\n 7 13 2 0 0 0 0\n 8 14 2 0 0 0 0\n 9 15 1 0 0 0 0\n 10 16 2 0 0 0 0\n 11 17 2 0 0 0 0\n 13 18 1 0 0 0 0\n 15 19 2 0 0 0 0\n 17 20 1 0 0 0 0\n 18 21 2 0 0 0 0\n 19 22 1 0 0 0 0\n 20 23 1 0 0 0 0\n 20 24 1 0 0 0 0\n 21 25 1 0 0 0 0\n 21 26 1 0 0 0 0\n 22 27 1 0 0 0 0\n 22 28 1 0 0 0 0\n 23 29 1 0 0 0 0\n 24 30 1 0 0 0 0\n 25 31 1 0 0 0 0\n 26 32 1 0 0 0 0\n 29 33 2 0 0 0 0\n 29 34 1 0 0 0 0\n 31 35 2 0 0 0 0\n 31 36 1 0 0 0 0\n 33 37 1 0 0 0 0\n 34 38 2 0 0 0 0\n 35 39 1 0 0 0 0\n 36 40 2 0 0 0 0\n 37 41 2 0 0 0 0\n 37 42 1 0 0 0 0\n 39 43 2 0 0 0 0\n 39 44 1 0 0 0 0\n 42 45 1 0 0 0 0\n 42 46 2 0 0 0 0\n 42 47 2 0 0 0 0\n 44 48 2 0 0 0 0\n 44 49 2 0 0 0 0\n 44 50 1 0 0 0 0\n 12 17 1 0 0 0 0\n 14 18 1 0 0 0 0\n 16 19 1 0 0 0 0\n 38 41 1 0 0 0 0\n 40 43 1 0 0 0 0\nM CHG 3 21 1 50 -1 51 1\nM END", "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)/C(=C/3C=C/C(=[N+](/CC)\\Cc4cccc(c4)S(=O)(=O)[O-])C=C3)/c5ccc(cc5)N(C)C.[Na+]", "formula": "C39H41N3O6S2.Na", "atropisomerism": "No", "charge": 1, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 2, "molecular_weight": "734.8827", "optical_activity": "NONE", "references": [ "6a3beb51-4bc7-4147-b121-8be2422e28b4", "d709f7e0-2951-4fdb-bb4a-d7bad1fee6a1" ], "stereo_centers": 0 }, "unii": "550X5X78WK" } ] }