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https://github.com/rdkit/rdkit.git
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48 lines
1.3 KiB
Plaintext
48 lines
1.3 KiB
Plaintext
# Name: NoName
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# Creating user name: stiefni2
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# Creation time: 18. 07. 2008 11:18
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# Modifying user name: stiefni2
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# Modification time: 18. 07. 2008 11:18
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# Program: corina 3.40 0006 02.08.2006
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@<TRIPOS>MOLECULE
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NoName
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13 13 0 0 0
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SMALL
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NO_CHARGES
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@<TRIPOS>ATOM
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1 C1 -0.0155 1.2890 0.0091 C.2
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2 S2 1.6567 1.8533 -0.0038 S.3
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3 C3 2.1881 0.1703 -0.0179 C.cat
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4 N4 3.5022 -0.2731 -0.0322 N.pl3
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5 N5 1.1237 -0.5802 -0.0118 N.pl3
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6 C6 1.2258 -2.0416 -0.0201 C.3
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7 N7 0.0021 -0.0041 0.0020 N.2
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8 H8 -0.8969 1.9128 0.0249 H
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9 H9 4.2303 0.3678 -0.0355 H
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10 H10 3.6932 -1.2241 -0.0388 H
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11 H11 1.2607 -2.4093 1.0054 H
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12 H12 0.3585 -2.4636 -0.5280 H
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13 H13 2.1341 -2.3394 -0.5440 H
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@<TRIPOS>BOND
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1 1 7 2
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2 1 2 1
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3 1 8 1
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4 2 3 1
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5 3 4 ar
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6 3 5 ar
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7 4 9 1
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8 4 10 1
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9 5 6 1
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10 5 7 1
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11 6 11 1
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12 6 12 1
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13 6 13 1
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# End of record
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