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https://github.com/rdkit/rdkit.git
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55 lines
1.4 KiB
Plaintext
55 lines
1.4 KiB
Plaintext
# Created by UNITY Export Utility
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# User: stiefni2
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# Creation Date: Mon Aug 11 09:33:58 2008
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@<TRIPOS>MOLECULE
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chargedMol
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18 18 1
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SMALL
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No_CHARGES
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@<TRIPOS>ATOM
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1 C 2.2501 0.5000 0.0000 C.ar 1 <1>
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2 H 2.7694 0.8005 0.0000 H 1 <1>
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3 C 1.3801 1.0000 0.0000 C.ar 1 <1>
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4 H 1.3786 1.6000 0.0000 H 1 <1>
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5 C 0.5201 0.5000 0.0000 C.ar 1 <1>
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6 H 0.0000 0.7992 0.0000 H 1 <1>
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7 C 0.5201 -0.5000 0.0000 C.ar 1 <1>
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8 H 0.0000 -0.7992 0.0000 H 1 <1>
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9 C 1.3801 -1.0000 0.0000 C.ar 1 <1>
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10 H 1.3786 -1.6000 0.0000 H 1 <1>
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11 C 2.2501 -0.5000 0.0000 C.ar 1 <1>
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12 C 3.1156 -1.0009 0.0000 C.3 1 <1>
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13 H 3.5008 -1.4609 0.0000 H 1 <1>
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14 H 2.7295 -1.4601 0.0000 H 1 <1>
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15 C 3.9851 -0.5000 0.0000 C.3 1 <1>
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16 H 3.6000 -0.0399 0.0000 H 1 <1>
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17 H 4.3716 -0.0410 0.0000 H 1 <1>
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18 N 4.8456 -0.9991 0.0000 N.4 1 <1>
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@<TRIPOS>BOND
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1 1 11 ar
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2 1 3 ar
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3 3 5 ar
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4 5 7 ar
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5 7 9 ar
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6 9 11 ar
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7 11 12 1
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8 12 15 1
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9 15 18 1
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10 1 2 1
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11 3 4 1
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12 5 6 1
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13 7 8 1
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14 9 10 1
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15 12 13 1
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16 12 14 1
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17 15 16 1
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18 15 17 1
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@<TRIPOS>SUBSTRUCTURE
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1 **** 1 TEMP 0 **** **** 0 ROOT
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@<TRIPOS>UNITY_ATOM_ATTR
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18 1
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AtomExpr +1
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