SDF molfile parser
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CT1000182986
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11 10 0 0 0 999 V2000
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-0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0609 -0.5963 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2545 -0.7525 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2364 -2.0870 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1970 -0.2253 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1642 -2.6397 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2939 -2.6142 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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1 6 1 0 0 0 0
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1 7 1 0 0 0 0
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1 8 1 0 0 0 0
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2 3 2 0 0 0 0
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2 4 1 0 0 0 0
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4 5 2 0 0 0 0
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4 9 1 0 0 0 0
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5 10 1 0 0 0 0
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5 11 1 0 0 0 0
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M END
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$$$$
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