mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
222 lines
7.2 KiB
Plaintext
222 lines
7.2 KiB
Plaintext
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RDKit 3D
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12 13 0 0 0 0 0 0 0 0999 V2000
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0.8304 2.4866 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0374 1.0675 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0456 0.1981 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3358 0.7049 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5561 2.1599 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3309 -0.1882 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1731 -1.4722 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9094 -2.0157 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1934 -1.1682 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4984 -1.6477 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5034 -0.6911 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2879 0.5661 -0.4305 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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4 5 1 0
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4 6 2 0
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6 7 1 0
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7 8 2 0
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3 4 1 0
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3 9 1 0
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9 10 2 0
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10 11 1 0
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11 12 2 0
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12 2 1 0
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9 8 1 0
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M END
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$$$$
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RDKit 3D
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7 7 0 0 0 0 0 0 0 0999 V2000
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0.2119 -1.1099 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0002 -1.1632 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7482 -0.0146 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0656 1.1398 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2724 1.1215 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9568 0.0504 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3728 -0.0240 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 2 0
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6 7 1 0
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6 1 1 0
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M END
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$$$$
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RDKit 3D
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5 4 0 0 0 0 0 0 0 0999 V2000
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2.4100 0.1231 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9662 0.3061 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0585 -0.4841 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3528 -0.6199 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0818 0.6748 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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3 4 1 0
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4 5 1 0
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M END
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$$$$
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RDKit 3D
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19 22 0 0 0 0 0 0 0 0999 V2000
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-3.1589 -0.5085 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9988 0.7746 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2265 1.4910 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3740 0.7733 0.4638 S 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4087 -0.7594 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7600 1.3333 -0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6829 0.6344 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5616 0.9510 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3673 -0.1277 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4848 -1.1506 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7643 -0.7219 -0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0031 -1.2907 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0959 -2.4913 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8048 -0.0884 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3731 1.1572 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6707 1.4522 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4801 0.4745 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0443 -0.8254 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6862 -1.0776 0.0535 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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3 4 1 0
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4 5 1 0
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2 3 1 0
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2 6 1 0
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6 7 1 0
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7 8 2 0
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8 9 1 0
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10 11 1 0
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11 12 1 0
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12 13 2 0
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9 10 2 0
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9 14 1 0
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14 15 2 0
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15 16 1 0
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16 17 2 0
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17 18 1 0
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18 19 2 0
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1 12 1 0
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5 1 1 0
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11 7 1 0
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19 14 1 0
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M END
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$$$$
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RDKit 3D
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8 8 0 0 0 0 0 0 0 0999 V2000
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-0.0525 1.4688 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3202 1.1433 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0532 0.0690 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4463 -1.3026 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0840 -1.3186 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9905 0.0113 0.0307 S 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0924 -0.1690 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7683 0.0978 1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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4 5 1 0
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5 6 1 0
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6 7 2 0
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6 8 2 0
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6 1 1 0
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M END
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$$$$
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RDKit 3D
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6 6 0 0 0 0 0 0 0 0999 V2000
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1.0647 0.7486 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0309 1.3253 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1657 0.5563 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0954 -0.7616 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1840 -1.2634 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0434 -0.6053 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 2 0
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6 1 1 0
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M END
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$$$$
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RDKit 3D
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5 5 0 0 0 0 0 0 0 0999 V2000
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-0.7437 -0.9972 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1988 0.3760 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0055 1.2300 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2198 0.4000 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7282 -1.0088 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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4 5 1 0
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5 1 1 0
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M END
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$$$$
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RDKit 3D
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6 6 0 0 0 0 0 0 0 0999 V2000
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-1.4605 -0.1026 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6567 -1.1303 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7631 -1.1538 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5183 0.0832 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4858 1.1640 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6501 1.1395 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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4 5 1 0
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5 6 1 0
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6 1 1 0
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M END
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$$$$
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RDKit 3D
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5 5 0 0 0 0 0 0 0 0999 V2000
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1.1069 -0.0426 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1086 0.0120 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2094 -0.0094 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0477 -1.2726 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9584 1.3125 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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3 4 1 0
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3 5 1 0
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3 1 1 0
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M END
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$$$$
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RDKit 3D
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6 7 0 0 0 0 0 0 0 0999 V2000
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0.5052 -0.0932 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4398 -0.8864 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5086 1.3563 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4321 0.8109 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2643 -0.3449 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7573 -0.8426 0.7593 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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1 3 1 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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4 1 1 0
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6 1 1 0
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M END
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