forked from enviPath/enviPy
62 lines
2.3 KiB
Plaintext
62 lines
2.3 KiB
Plaintext
Git #512 - Error parse Data-S-Group | da23a7d, d669c6c
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Ketcher 6221712572D 1 1.00000 0.00000 0
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16 16 0 0 0 999 V2000
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0.9789 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9491 3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8411 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1417 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9491 3.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 3.5404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.9363 3.5773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.8577 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1572 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7199 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0241 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5690 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4193 0.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5535 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2445 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2148 1.5779 0.0000 C 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 3 2 0 0 0 0
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1 4 1 0 0 0 0
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2 5 1 0 0 0 0
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2 6 1 0 0 0 0
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2 7 1 0 0 0 0
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3 8 1 0 0 0 0
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4 9 2 0 0 0 0
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8 10 1 0 0 0 0
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8 11 2 0 0 0 0
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9 11 1 0 0 0 0
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10 12 1 0 0 0 0
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12 13 1 6 0 0 0
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12 14 1 0 0 0 0
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13 15 1 0 0 0 0
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15 16 1 0 0 0 0
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M STY 1 1 DAT
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M SLB 1 1 1
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M SAL 1 1 12
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M SDT 1 MDLBG_STEREO_KEY F
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M SDD 1 3.4690 0.0973 DA ALL 1 5
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M SED 1 S
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M STY 1 2 DAT
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M SLB 1 2 2
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M SAL 2 2 10 12
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M SDT 2 MDLBG_LIGAND_SITE F
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M SDD 2 2.8945 0.2013 DA ALL 1 5
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M SED 2 L1+
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M STY 1 3 DAT
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M SLB 1 3 3
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M SAL 3 2 12 13
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M SDT 3 MDLBG_LIGAND_SITE F
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M SDD 3 3.7441 0.2322 DA ALL 1 5
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M SED 3 L2-
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M STY 1 4 DAT
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M SLB 1 4 4
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M SAL 4 2 12 14
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M SDT 4 MDLBG_LIGAND_SITE F
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M SDD 4 3.3113 0.9450 DA ALL 1 5
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M SED 4 L3-
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M END
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