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0454492ebb
* Fix 2D/3D interpretation of V2000 ctabs * Remove debugging statements * Apply fix to V3000 molblock * Add 3D pretending to be 2D test case * Fix for review comments.
40 lines
1.5 KiB
Plaintext
40 lines
1.5 KiB
Plaintext
ZINC03814457
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RDKit 2D
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17 18 0 0 0 0 0 0 0 0999 V2000
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5.4230 -0.4412 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2434 0.3667 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5978 0.9630 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9575 -0.4703 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9988 -1.6999 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6357 0.2975 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5374 -0.6063 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7229 -0.0532 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8848 -0.8592 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1098 -0.1432 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0854 -1.1212 -0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4330 -2.2959 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1041 -2.2310 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2721 1.2054 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0919 1.8123 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8677 1.2990 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1448 3.1672 -0.0074 N 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 1 0
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2 4 1 0
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4 5 2 0
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4 6 1 0
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6 7 1 0
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7 8 1 0
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8 16 2 0
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8 9 1 0
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9 13 1 0
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9 10 2 0
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10 11 1 0
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10 14 1 0
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11 12 1 0
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12 13 2 0
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14 15 2 0
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15 16 1 0
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15 17 1 0
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M END |