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0 0 0 0 0 0 0\n 11.3820 -6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9696 -5.9309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9696 -7.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3820 -8.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2070 -8.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6149 -8.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1446 -7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7367 -8.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1446 -8.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7367 -9.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9696 -8.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4398 -5.9309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8524 -6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4398 -7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8524 -8.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6773 -8.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0852 -7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6773 -6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5040 -3.0796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2033 -2.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7820 -3.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0915 -2.3623 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n -0.8628 -6.0953 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n -0.8628 -6.0953 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 4 5 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 6 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 11 10 1 0 0 0 0\n 11 12 2 0 0 0 0\n 13 12 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 1 0 0 0 0\n 16 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 2 0 0 0 0\n 22 24 1 0 0 0 0\n 12 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 27 28 2 0 0 0 0\n 28 29 1 0 0 0 0\n 29 30 2 0 0 0 0\n 30 31 1 0 0 0 0\n 26 31 2 0 0 0 0\n 4 32 1 0 0 0 0\n 32 33 2 0 0 0 0\n 32 34 2 0 0 0 0\n 32 35 1 0 0 0 0\n 1 36 1 0 0 0 0\n 37 36 1 0 0 0 0\n 37 38 2 0 0 0 0\n 39 38 1 0 0 0 0\n 40 39 2 0 0 0 0\n 41 40 1 0 0 0 0\n 36 41 2 0 0 0 0\n 39 42 1 0 0 0 0\n 42 43 1 0 0 0 0\n 44 43 1 0 0 0 0\n 44 45 2 0 0 0 0\n 46 45 1 0 0 0 0\n 47 46 2 0 0 0 0\n 48 47 1 0 0 0 0\n 43 48 2 0 0 0 0\n 47 49 1 0 0 0 0\n 49 50 1 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 1 0 0 0 0\n 49 53 1 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 55 56 2 0 0 0 0\n 55 57 1 0 0 0 0\n 45 58 1 0 0 0 0\n 58 59 1 0 0 0 0\n 59 60 1 0 0 0 0\n 60 61 2 0 0 0 0\n 61 62 1 0 0 0 0\n 62 63 2 0 0 0 0\n 63 64 1 0 0 0 0\n 59 64 2 0 0 0 0\n 37 65 1 0 0 0 0\n 65 66 2 0 0 0 0\n 65 67 2 0 0 0 0\n 65 68 1 0 0 0 0\n 1 2 2 0 0 0 0\nM CHG 4 35 -1 68 -1 69 1 70 1\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 69 70\nM SPA 1 1 69\nM SDI 1 4 -1.2828 -6.5153 -1.2828 -5.6753\nM SDI 1 4 -0.4428 -5.6753 -0.4428 -6.5153\nM SMT 1 2\nM END", "smiles": "c1ccc(cc1)Nc2nc(Nc3ccc(/C=C/c4ccc(cc4S(=O)(=O)[O-])Nc5nc(Nc6ccccc6)nc(n5)N(CCC(=O)N)CCO)c(c3)S(=O)(=O)[O-])nc(n2)N(CCC(=O)N)CCO.[Na+].[Na+]", "formula": "C42H44N14O10S2.2Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 1, "molecular_weight": "1014.9999", "optical_activity": "NONE", "references": [ "3c5b62be-5235-4567-bf1e-e8666a7d785d", "67ac6e3f-6228-4a21-8c78-7059b3d6d931" ], "stereo_centers": 0 }, "unii": "30I2S866LK" } ] }