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0 0\n 5.8597 -5.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4990 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3671 -7.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0086 -7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7834 -7.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9101 -6.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2675 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1972 -5.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4131 -7.9272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1844 -7.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3235 -6.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2709 -8.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4997 -9.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0985 -6.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2436 -5.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6037 -5.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8276 -5.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6891 -6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0142 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3575 -4.2481 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0\n 10.8296 -4.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0391 -4.8950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7549 -4.4874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 3.6188 -4.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3221 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5654 -5.1069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 13.5654 -5.1069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n 7 8 1 0 0 0 0\n 22 23 1 0 0 0 0\n 1 2 2 0 0 0 0\n 23 24 2 0 0 0 0\n 24 17 1 0 0 0 0\n 8 9 2 0 0 0 0\n 14 25 1 0 0 0 0\n 5 6 2 0 0 0 0\n 25 26 2 0 0 0 0\n 9 10 1 0 0 0 0\n 26 27 1 0 0 0 0\n 6 1 1 0 0 0 0\n 27 28 1 0 0 0 0\n 10 11 2 0 0 0 0\n 28 29 2 0 0 0 0\n 29 14 1 0 0 0 0\n 27 30 2 0 0 0 0\n 11 12 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 32 1 0 0 0 0\n 12 13 2 0 0 0 0\n 30 33 1 0 0 0 0\n 13 8 1 0 0 0 0\n 33 34 1 0 0 0 0\n 2 3 1 0 0 0 0\n 34 35 2 0 0 0 0\n 7 14 2 3 0 0 0\n 35 36 1 0 0 0 0\n 36 37 2 0 0 0 0\n 11 15 1 0 0 0 0\n 37 38 1 0 0 0 0\n 3 4 2 0 0 0 0\n 38 39 2 0 0 0 0\n 39 34 1 0 0 0 0\n 15 16 1 0 0 0 0\n 21 40 1 0 0 0 0\n 38 41 1 0 0 0 0\n 16 17 1 0 0 0 0\n 15 18 1 0 0 0 0\n 41 42 1 0 0 0 0\n 41 43 2 0 0 0 0\n 41 44 2 0 0 0 0\n 18 19 1 0 0 0 0\n 40 45 1 0 0 0 0\n 40 46 2 0 0 0 0\n 40 47 2 0 0 0 0\n 17 20 2 0 0 0 0\n 5 7 1 0 0 0 0\n 6 48 1 0 0 0 0\n 20 21 1 0 0 0 0\n 48 49 1 0 0 0 0\n 48 50 2 0 0 0 0\n 48 51 2 0 0 0 0\n 4 5 1 0 0 0 0\n 21 22 2 0 0 0 0\nM CHG 6 30 1 42 -1 45 -1 49 -1 52 1 53 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 52 53\nM SPA 1 1 52\nM SDI 1 4 13.1454 -5.5269 13.1454 -4.6869\nM SDI 1 4 13.9854 -4.6869 13.9854 -5.5269\nM SMT 1 2\nM END", "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=C/C(=[N+](/CC)\\Cc4cccc(c4)S(=O)(=O)[O-])/C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]", "formula": "C37H34N2O9S3.2H4N", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "782.9505", "optical_activity": "NONE", "references": [ "742c90d0-a30b-458c-bf8e-f00d31904e4b", "56e546da-4989-412b-8082-1b39baddbf9f" ], "stereo_centers": 0 }, "unii": "86R7G3C26F" } ] }