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root/freemol/trunk/smi23d/src/mengine/drugs.sdf
Revision: 13
Committed: Thu Jun 19 00:20:24 2008 UTC (11 years, 9 months ago) by tjod
File size: 14023 byte(s)
Log Message:
Sample file for use with mengine and mengine.py

Line File contents
1 atenolol
2 -ISIS-
3
4 41 41 0 0 1 0 0 0 0 0999 V2000
5 -0.0167 1.3833 0.0096 C 0 0 0 0 0
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17 4.1349 -0.9449 -1.4639 C 0 0 0 0 0
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19 5.2882 -1.5916 -1.7246 N 0 0 0 0 0
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21 -2.7210 7.9411 0.0581 C 0 0 0 0 0
22 -3.7956 8.7656 -0.6536 C 0 0 0 0 0
23 -2.5801 8.4253 1.5026 C 0 0 0 0 0
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25 1.1643 3.1707 0.0083 H 0 0 0 0 0
26 1.2233 -1.7570 -0.0191 H 0 0 0 0 0
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28 -0.3089 3.6820 0.9135 H 0 0 0 0 0
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31 4.4677 -0.1104 0.4719 H 0 0 0 0 0
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87 M END
88 > <Energy>
89 -3.5
90
91 > <Color>
92 purple
93
94 $$$$
95 acetsali
96 -ISIS-
97
98 21 21 0 0 1 0 0 0 0 0999 V2000
99 0.0042 1.3712 0.2551 C 0 0 0 0 0
100 0.0001 -0.0017 -0.0272 C 0 0 0 0 0
101 1.2072 2.0810 0.2142 C 0 0 0 0 0
102 -1.2545 2.0637 0.5875 C 0 0 0 0 0
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104 -1.1620 -0.7016 0.0089 O 0 0 0 0 0
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141 M END
142 > <Energy>
143 1
144
145 > <Color>
146 red
147
148 $$$$
149 acyclovi
150 -ISIS-
151
152 27 28 0 0 1 0 0 0 0 0999 V2000
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208 M END
209 > <Energy>
210 2
211
212 > <Color>
213 blue
214
215 $$$$
216 alprenol
217 -ISIS-
218
219 41 41 0 0 1 0 0 0 0 0999 V2000
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221 0.0021 -0.0041 0.0020 C 0 0 0 0 0
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240 2.0734 -0.1441 0.4961 H 0 0 0 0 0
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256 2.0598 9.5357 1.4762 H 0 0 0 0 0
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258 3.6454 8.5229 -1.7360 H 0 0 0 0 0
259 3.2350 9.9086 -0.6969 H 0 0 0 0 0
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301 41 18 1 0 0 0 0
302 M END
303 > <Energy>
304 3
305
306 > <Color>
307 green
308
309 $$$$
310 aminopy
311 -ISIS-
312
313 34 35 0 0 1 0 0 0 0 0999 V2000
314 0.0788 1.3905 -0.0183 N 0 0 0 0 0
315 0.1480 -0.0043 -0.0892 C 0 0 0 0 0
316 1.1181 2.2438 -0.1178 C 0 0 0 0 0
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318 0.8490 -0.6147 -1.1211 C 0 0 0 0 0
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320 0.6083 3.5618 0.0080 C 0 0 0 0 0
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325 -0.4091 -2.1595 0.8025 C 0 0 0 0 0
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383 M END
384 > <Energy>
385 4.5
386
387 $$$$
388 caffeine
389 -ISIS-
390
391 24 25 0 0 1 0 0 0 0 0999 V2000
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393 0.0021 -0.0041 0.0020 C 0 0 0 0 0
394 1.2064 2.0895 0.0018 C 0 0 0 0 0
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441 M END
442 > <Energy>
443 0
444
445 > <Color>
446 black
447
448 $$$$