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61 lines
2.0 KiB
Plaintext
61 lines
2.0 KiB
Plaintext
test1
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RDKit 3D
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9 9 0 0 0 0 0 0 0 0999 V2000
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-1.3818 -0.2920 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6062 -0.1931 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3561 0.1154 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0187 0.2105 -1.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4298 -0.0389 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0219 -0.0343 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5105 -0.2841 1.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9011 0.2472 -0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3590 0.2693 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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3 4 1 0
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4 5 1 0
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5 6 1 0
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6 7 2 0
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6 8 1 0
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8 9 1 0
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5 1 2 0
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M END
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$$$$
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test2
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RDKit 3D
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14 15 0 0 0 0 0 0 0 0999 V2000
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-2.8008 -0.2215 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1976 1.0467 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3399 1.8218 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0723 1.3404 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6943 0.0762 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5370 -0.6836 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8898 -1.8665 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3381 -1.8516 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.4532 -0.6645 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8860 -0.1825 1.0386 S 0 0 0 0 0 0 0 0 0 0 0 0
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1.5111 -0.0419 2.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9492 -1.2535 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5105 1.3219 0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.8836 1.1585 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 1 0
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6 7 2 0
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7 8 1 0
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8 9 1 0
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9 10 1 0
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10 11 2 0
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10 12 2 0
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10 13 1 0
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13 14 1 0
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9 5 2 0
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6 1 1 0
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M END
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$$$$ |