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0 0 0 0 0 0\n 0.5545 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2651 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9801 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9801 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6861 -1.1666 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1.2560 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9801 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6907 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4057 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4057 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1163 -0.3417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n -0.1605 -0.3417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 6.3001 1.3525 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0\n 10.5200 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5200 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 2 0 0 0 0\n 5 9 1 0 0 0 0\n 5 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 12 2 0 0 0 0\n 11 13 1 0 0 0 0\n 14 3 1 0 0 0 0\n 21 20 2 0 0 0 0\n 21 22 1 0 0 0 0\n 32 21 1 0 0 0 0\n 22 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 27 1 0 0 0 0\n 23 28 1 0 0 0 0\n 24 25 1 0 0 0 0\n 24 26 2 0 0 0 0\n 28 29 1 0 0 0 0\n 29 30 2 0 0 0 0\n 29 31 1 0 0 0 0\nM CHG 8 1 1 7 -1 13 -1 14 -1 15 1 17 1 18 1 19 1\nM CHG 4 25 -1 31 -1 32 -1 33 1\nM STY 4 1 MUL 2 MUL 3 MUL 4 MUL\nM SCN 1 1 HT \nM SAL 1 4 1 17 18 19\nM SPA 1 1 1\nM SDI 1 4 6.4144 -2.2744 6.4144 -1.4344\nM SDI 1 4 7.2544 -1.4344 7.2544 -2.2744\nM SMT 1 4\nM SCN 1 2 HT \nM SAL 2 15 2 3 4 5 6 7 8 9 10 11 12 13 14 20 21\nM SAL 2 11 22 23 24 25 26 27 28 29 30 31 32\nM SPA 2 13 2 3 4 5 6 7 8 9 10 11 12 13 14\nM SDI 2 4 -0.5805 -1.5866 -0.5805 1.3158\nM SDI 2 4 4.5363 1.3158 4.5363 -1.5866\nM SMT 2 2\nM SCN 1 3 HT \nM SAL 3 2 15 33\nM SPA 3 1 15\nM SDI 3 4 5.8801 0.9325 5.8801 1.7725\nM SDI 3 4 6.7201 1.7725 6.7201 0.9325\nM SMT 3 2\nM SCN 1 4 HT \nM SAL 4 3 16 34 35\nM SPA 4 1 16\nM SDI 4 4 10.1000 -0.5232 10.1000 0.3168\nM SDI 4 4 10.9400 0.3168 10.9400 -0.5232\nM SMT 4 3\nM END", "smiles": 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