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0 0 0 0 0 0 0 0 0 0 0\n 21.4533 -9.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7221 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4106 -15.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7042 -14.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.5104 -9.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7042 -15.8651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 10.7042 -13.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5088 -14.7734 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 23.0291 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.0811 -10.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.4906 -11.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.5999 -11.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.0142 -12.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.4384 -11.5330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 24.0615 -12.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.6569 -11.5625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 25.6569 -12.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 25.6569 -10.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 26.7190 -11.5625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.2599 -7.7472 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0\n 8.9593 -10.8065 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0\n 25.2485 -6.2674 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0\n 25.2485 -6.2674 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0\n 8.9593 -10.8065 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 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 2 6 1 0 0 0 0\n 3 7 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 9 1 0 0 0 0\n 6 10 2 0 0 0 0\n 7 11 1 0 0 0 0\n 9 12 2 0 0 0 0\n 11 13 1 0 0 0 0\n 12 14 1 0 0 0 0\n 13 15 2 0 0 0 0\n 14 16 2 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 17 20 2 0 0 0 0\n 18 21 1 0 0 0 0\n 18 22 2 0 0 0 0\n 19 23 2 0 0 0 0\n 19 24 1 0 0 0 0\n 20 25 1 0 0 0 0\n 20 26 1 0 0 0 0\n 21 27 2 0 0 0 0\n 22 28 1 0 0 0 0\n 23 29 1 0 0 0 0\n 23 30 1 0 0 0 0\n 27 31 1 0 0 0 0\n 27 32 1 0 0 0 0\n 29 33 2 0 0 0 0\n 31 34 1 0 0 0 0\n 32 35 2 0 0 0 0\n 32 36 1 0 0 0 0\n 33 37 1 0 0 0 0\n 37 38 1 0 0 0 0\n 37 39 2 0 0 0 0\n 38 40 2 0 0 0 0\n 39 41 1 0 0 0 0\n 39 42 1 0 0 0 0\n 40 43 1 0 0 0 0\n 40 44 1 0 0 0 0\n 44 45 2 0 0 0 0\n 44 46 2 0 0 0 0\n 44 47 1 0 0 0 0\n 8 11 2 0 0 0 0\n 10 12 1 0 0 0 0\n 25 30 2 0 0 0 0\n 28 31 2 0 0 0 0\n 41 43 2 0 0 0 0\nM CHG 8 24 -1 26 -1 34 -1 36 -1 42 -1 47 -1 48 2 49 1\nM CHG 3 50 1 51 1 52 1\nM STY 2 1 MUL 2 MUL\nM SCN 1 1 HT \nM SAL 1 2 49 52\nM SPA 1 1 49\nM SDI 1 4 8.5393 -11.2265 8.5393 -10.3865\nM SDI 1 4 9.3793 -10.3865 9.3793 -11.2265\nM SMT 1 2\nM SCN 1 2 HT \nM SAL 2 2 50 51\nM SPA 2 1 50\nM SDI 2 4 24.8285 -6.6874 24.8285 -5.8474\nM SDI 2 4 25.6685 -5.8474 25.6685 -6.6874\nM SMT 2 2\nM END", "smiles": "c1cc(ccc1-c2ccc(cc2)/N=N/c3c(ccc(c3[O-])/N=N/c4cc(ccc4[O-])S(=O)(=O)[O-])[O-])/N=N/c5ccc(c(c5)C(=O)[O-])[O-].[Cu+2].[Na+].[Na+].[H+].[H+]", "formula": "C31H16N6O9S.Cu.2Na.2H", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 3, "molecular_weight": "760.1019", "optical_activity": "NONE", "references": [ "883a7e54-43f3-4ab5-8e19-e9236276a691", "4513275a-9b07-4aec-a661-b72667252d30" ], "stereo_centers": 0 }, "unii": "47250W6X0H" } ] }