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root/freemol/branches/sync4pymol12/src/mengine/src/drugs.sdf
Revision: 93
Committed: Sat Jan 17 23:24:55 2009 UTC (13 years, 5 months ago) by wdelano
File size: 14023 byte(s)
Log Message:
branch created
Line User Rev File contents
1 tjod 13 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
6     0.0021 -0.0041 0.0020 C 0 0 0 0 0
7     1.1763 2.0908 0.0121 C 0 0 0 0 0
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9     1.2081 -0.6771 -0.0131 C 0 0 0 0 0
10     2.3801 1.4128 -0.0131 C 0 0 0 0 0
11     -0.8934 3.4431 0.0250 C 0 0 0 0 0
12     2.3962 0.0305 -0.0211 C 0 0 0 0 0
13     -2.1916 4.2527 0.0356 C 0 0 0 0 0
14     3.7106 -0.7064 -0.0376 C 0 0 0 0 0
15     -1.8610 5.7466 0.0421 C 0 0 0 0 0
16     -2.9577 3.9395 -1.1293 O 0 0 0 0 0
17     4.1349 -0.9449 -1.4639 C 0 0 0 0 0
18     -3.1074 6.5239 0.0523 N 0 0 0 0 0
19     5.2882 -1.5916 -1.7246 N 0 0 0 0 0
20     3.4385 -0.5549 -2.3770 O 0 0 0 0 0
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
24     -0.9255 -0.5572 0.0075 H 0 0 0 0 0
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26     1.2233 -1.7570 -0.0191 H 0 0 0 0 0
27     3.3093 1.9633 -0.0190 H 0 0 0 0 0
28     -0.3089 3.6820 0.9135 H 0 0 0 0 0
29     -0.3174 3.6917 -0.8664 H 0 0 0 0 0
30     -2.7675 4.0041 0.9270 H 0 0 0 0 0
31     4.4677 -0.1104 0.4719 H 0 0 0 0 0
32     3.5973 -1.6630 0.4725 H 0 0 0 0 0
33     -1.2766 5.9855 0.9306 H 0 0 0 0 0
34     -1.2850 5.9951 -0.8493 H 0 0 0 0 0
35     -2.4133 4.1739 -1.8933 H 0 0 0 0 0
36     -3.5639 6.3514 -0.8309 H 0 0 0 0 0
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41     -3.8960 8.4207 -1.6826 H 0 0 0 0 0
42     -4.7473 8.6464 -0.1358 H 0 0 0 0 0
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85     40 19 1 0 0 0 0
86     41 19 1 0 0 0 0
87     M END
88     > <Energy>
89     -3.5
90    
91     > <Color>
92     purple
93    
94     $$$$
95     acetsali
96     -ISIS-
97    
98     21 21 0 0 1 0 0 0 0 0999 V2000
99     0.0042 1.3712 0.2551 C 0 0 0 0 0
100     0.0001 -0.0017 -0.0272 C 0 0 0 0 0
101     1.2072 2.0810 0.2142 C 0 0 0 0 0
102     -1.2545 2.0637 0.5875 C 0 0 0 0 0
103     1.1888 -0.6415 -0.3441 C 0 0 0 0 0
104     -1.1620 -0.7016 0.0089 O 0 0 0 0 0
105     2.3790 1.4290 -0.1026 C 0 0 0 0 0
106     -1.2461 3.3836 0.8583 O 0 0 0 0 0
107     -2.2992 1.4441 0.6171 O 0 0 0 0 0
108     2.3705 0.0720 -0.3815 C 0 0 0 0 0
109     -1.1435 -2.0401 -0.1003 C 0 0 0 0 0
110     -2.4374 -2.8054 -0.2060 C 0 0 0 0 0
111     -0.0895 -2.6306 -0.1137 O 0 0 0 0 0
112     1.2184 3.1391 0.4302 H 0 0 0 0 0
113     1.1904 -1.6992 -0.5624 H 0 0 0 0 0
114     3.3083 1.9785 -0.1343 H 0 0 0 0 0
115     -2.0715 3.8378 1.0762 H 0 0 0 0 0
116     3.2936 -0.4309 -0.6292 H 0 0 0 0 0
117     -2.2236 -3.8712 -0.2864 H 0 0 0 0 0
118     -3.0417 -2.6220 0.6824 H 0 0 0 0 0
119     -2.9828 -2.4766 -1.0907 H 0 0 0 0 0
120     1 2 2 0 0 0 0
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122     1 4 1 0 0 0 0
123     2 5 1 0 0 0 0
124     2 6 1 0 0 0 0
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139     20 12 1 0 0 0 0
140     21 12 1 0 0 0 0
141     M END
142     > <Energy>
143     1
144    
145     > <Color>
146     red
147    
148     $$$$
149     acyclovi
150     -ISIS-
151    
152     27 28 0 0 1 0 0 0 0 0999 V2000
153     -0.0169 1.3953 0.0097 C 0 0 0 0 0
154     0.0021 -0.0041 0.0020 C 0 0 0 0 0
155     1.2926 1.7928 -0.0007 N 0 0 0 0 0
156     -1.1880 2.0423 0.0292 N 0 0 0 0 0
157     1.3016 -0.3886 -0.0125 N 0 0 0 0 0
158     -1.2306 -0.6979 0.0096 C 0 0 0 0 0
159     2.0630 0.6663 -0.0141 C 0 0 0 0 0
160     1.7786 3.1748 0.0017 C 0 0 0 0 0
161     -2.3267 1.3860 0.0413 C 0 0 0 0 0
162     -2.3731 0.0238 0.0241 N 0 0 0 0 0
163     -1.2616 -1.9167 0.0030 O 0 0 0 0 0
164     3.2075 3.1773 -0.0118 O 0 0 0 0 0
165     -3.5029 2.0926 0.0612 N 0 0 0 0 0
166     3.6183 4.5460 -0.0088 C 0 0 0 0 0
167     5.1464 4.6199 -0.0229 C 0 0 0 0 0
168     5.6437 3.9759 -1.1976 O 0 0 0 0 0
169     3.1428 0.6526 -0.0248 H 0 0 0 0 0
170     1.4060 3.6925 -0.8822 H 0 0 0 0 0
171     1.4228 3.6836 0.8976 H 0 0 0 0 0
172     -3.2305 -0.4299 0.0298 H 0 0 0 0 0
173     -3.4861 3.0624 0.0661 H 0 0 0 0 0
174     -4.3512 1.6222 0.0703 H 0 0 0 0 0
175     3.2222 5.0461 -0.8926 H 0 0 0 0 0
176     3.2390 5.0372 0.8873 H 0 0 0 0 0
177     5.4597 5.6639 -0.0206 H 0 0 0 0 0
178     5.5425 4.1198 0.8609 H 0 0 0 0 0
179     6.6077 4.0449 -1.1673 H 0 0 0 0 0
180     1 2 2 0 0 0 0
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182     1 4 1 0 0 0 0
183     2 5 1 0 0 0 0
184     2 6 1 0 0 0 0
185     3 7 1 0 0 0 0
186     3 8 1 0 0 0 0
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206     26 15 1 0 0 0 0
207     27 16 1 0 0 0 0
208     M END
209     > <Energy>
210     2
211    
212     > <Color>
213     blue
214    
215     $$$$
216     alprenol
217     -ISIS-
218    
219     41 41 0 0 1 0 0 0 0 0999 V2000
220     -0.0167 1.3829 0.0096 C 0 0 0 0 0
221     0.0021 -0.0041 0.0020 C 0 0 0 0 0
222     1.1501 2.0795 0.0022 O 0 0 0 0 0
223     -1.2290 2.0579 0.0191 C 0 0 0 0 0
224     -1.1856 -0.7100 0.0096 C 0 0 0 0 0
225     1.3169 -0.7404 -0.0140 C 0 0 0 0 0
226     0.8037 3.4658 0.0130 C 0 0 0 0 0
227     -2.4136 1.3476 0.0208 C 0 0 0 0 0
228     -2.3921 -0.0351 0.0243 C 0 0 0 0 0
229     1.7420 -0.9782 -1.4401 C 0 0 0 0 0
230     2.0794 4.3104 0.0054 C 0 0 0 0 0
231     2.8752 -0.4866 -1.8764 C 0 0 0 0 0
232     1.7084 5.7947 0.0169 C 0 0 0 0 0
233     2.8595 4.0054 1.1631 O 0 0 0 0 0
234     2.9333 6.6056 0.0095 N 0 0 0 0 0
235     2.5086 8.0119 0.0211 C 0 0 0 0 0
236     2.3749 8.4923 1.4676 C 0 0 0 0 0
237     3.5501 8.8652 -0.7055 C 0 0 0 0 0
238     -1.2463 3.1377 0.0254 H 0 0 0 0 0
239     -1.1715 -1.7898 0.0037 H 0 0 0 0 0
240     2.0734 -0.1441 0.4961 H 0 0 0 0 0
241     1.2037 -1.6972 0.4957 H 0 0 0 0 0
242     0.2086 3.6984 -0.8701 H 0 0 0 0 0
243     0.2256 3.6889 0.9098 H 0 0 0 0 0
244     -3.3574 1.8726 0.0282 H 0 0 0 0 0
245     -3.3194 -0.5887 0.0295 H 0 0 0 0 0
246     1.1125 -1.5538 -2.1025 H 0 0 0 0 0
247     2.6575 4.0873 -0.8914 H 0 0 0 0 0
248     3.5048 0.0891 -1.2141 H 0 0 0 0 0
249     3.1800 -0.6570 -2.8984 H 0 0 0 0 0
250     1.1133 6.0273 -0.8662 H 0 0 0 0 0
251     1.1303 6.0178 0.9136 H 0 0 0 0 0
252     2.3127 4.2166 1.9322 H 0 0 0 0 0
253     3.3986 6.4360 0.8886 H 0 0 0 0 0
254     1.5467 8.1051 -0.4830 H 0 0 0 0 0
255     3.3368 8.3991 1.9718 H 0 0 0 0 0
256     2.0598 9.5357 1.4762 H 0 0 0 0 0
257     1.6329 7.8844 1.9853 H 0 0 0 0 0
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
260     4.5120 8.7719 -0.2013 H 0 0 0 0 0
261     1 2 2 0 0 0 0
262     1 3 1 0 0 0 0
263     1 4 1 0 0 0 0
264     2 5 1 0 0 0 0
265     2 6 1 0 0 0 0
266     3 7 1 0 0 0 0
267     4 8 2 0 0 0 0
268     5 9 2 0 0 0 0
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271     8 9 1 0 0 0 0
272     10 12 2 0 0 0 0
273     11 13 1 0 0 0 0
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275     13 15 1 0 0 0 0
276     15 16 1 0 0 0 0
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281     21 6 1 0 0 0 0
282     22 6 1 0 0 0 0
283     23 7 1 0 0 0 0
284     24 7 1 0 0 0 0
285     25 8 1 0 0 0 0
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294     34 15 1 0 0 0 0
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297     37 17 1 0 0 0 0
298     38 17 1 0 0 0 0
299     39 18 1 0 0 0 0
300     40 18 1 0 0 0 0
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
317     -1.0837 2.1514 0.1629 N 0 0 0 0 0
318     0.8490 -0.6147 -1.1211 C 0 0 0 0 0
319     -0.4794 -0.7824 0.8755 C 0 0 0 0 0
320     0.6083 3.5618 0.0080 C 0 0 0 0 0
321     2.2850 1.9380 -0.2852 O 0 0 0 0 0
322     -0.7283 3.4787 0.1771 C 0 0 0 0 0
323     -2.4421 1.6235 0.3118 C 0 0 0 0 0
324     0.9154 -1.9927 -1.1883 C 0 0 0 0 0
325     -0.4091 -2.1595 0.8025 C 0 0 0 0 0
326     1.3655 4.7514 -0.0387 N 0 0 0 0 0
327     -1.6702 4.6426 0.3483 C 0 0 0 0 0
328     0.2850 -2.7643 -0.2297 C 0 0 0 0 0
329     0.7280 6.0375 0.2541 C 0 0 0 0 0
330     2.7894 4.7005 -0.3798 C 0 0 0 0 0
331     1.3413 -0.0125 -1.8704 H 0 0 0 0 0
332     -1.0212 -0.3107 1.6820 H 0 0 0 0 0
333     -2.4108 0.5340 0.3096 H 0 0 0 0 0
334     -2.8665 1.9729 1.2531 H 0 0 0 0 0
335     -3.0598 1.9709 -0.5164 H 0 0 0 0 0
336     1.4600 -2.4680 -1.9907 H 0 0 0 0 0
337     -0.8967 -2.7650 1.5522 H 0 0 0 0 0
338     -2.6786 4.2704 0.5293 H 0 0 0 0 0
339     -1.3489 5.2483 1.1956 H 0 0 0 0 0
340     -1.6643 5.2508 -0.5562 H 0 0 0 0 0
341     0.3384 -3.8416 -0.2845 H 0 0 0 0 0
342     -0.0806 6.2120 -0.4557 H 0 0 0 0 0
343     0.3253 6.0212 1.2668 H 0 0 0 0 0
344     1.4649 6.8361 0.1689 H 0 0 0 0 0
345     3.0586 3.6834 -0.6646 H 0 0 0 0 0
346     2.9878 5.3755 -1.2123 H 0 0 0 0 0
347     3.3810 5.0047 0.4836 H 0 0 0 0 0
348     1 2 1 0 0 0 0
349     1 3 1 0 0 0 0
350     1 4 1 0 0 0 0
351     2 5 2 0 0 0 0
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359     7 9 2 0 0 0 0
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361     9 14 1 0 0 0 0
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364     13 16 1 0 0 0 0
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366     18 5 1 0 0 0 0
367     19 6 1 0 0 0 0
368     20 10 1 0 0 0 0
369     21 10 1 0 0 0 0
370     22 10 1 0 0 0 0
371     23 11 1 0 0 0 0
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375     27 14 1 0 0 0 0
376     28 15 1 0 0 0 0
377     29 16 1 0 0 0 0
378     30 16 1 0 0 0 0
379     31 16 1 0 0 0 0
380     32 17 1 0 0 0 0
381     33 17 1 0 0 0 0
382     34 17 1 0 0 0 0
383     M END
384     > <Energy>
385     4.5
386    
387     $$$$
388     caffeine
389     -ISIS-
390    
391     24 25 0 0 1 0 0 0 0 0999 V2000
392     -0.0168 1.3850 0.0097 C 0 0 0 0 0
393     0.0021 -0.0041 0.0020 C 0 0 0 0 0
394     1.2064 2.0895 0.0018 C 0 0 0 0 0
395     -1.3471 1.7532 0.0298 N 0 0 0 0 0
396     1.2244 -0.6561 -0.0136 N 0 0 0 0 0
397     -1.2678 -0.4172 0.0124 N 0 0 0 0 0
398     2.3649 1.3979 -0.0130 N 0 0 0 0 0
399     1.2160 3.3074 0.0078 O 0 0 0 0 0
400     -2.0702 0.6164 0.0337 C 0 0 0 0 0
401     -1.8728 3.1206 0.0443 C 0 0 0 0 0
402     2.3684 0.0538 -0.0211 C 0 0 0 0 0
403     1.2722 -2.1203 -0.0224 C 0 0 0 0 0
404     3.6379 2.1228 -0.0213 C 0 0 0 0 0
405     3.4318 -0.5360 -0.0344 O 0 0 0 0 0
406     -3.1490 0.5658 0.0482 H 0 0 0 0 0
407     -2.0173 3.4652 -0.9797 H 0 0 0 0 0
408     -2.8268 3.1375 0.5713 H 0 0 0 0 0
409     -1.1656 3.7764 0.5520 H 0 0 0 0 0
410     2.3111 -2.4499 -0.0344 H 0 0 0 0 0
411     0.7792 -2.5053 0.8702 H 0 0 0 0 0
412     0.7619 -2.4952 -0.9096 H 0 0 0 0 0
413     4.4621 1.4096 -0.0330 H 0 0 0 0 0
414     3.6909 2.7539 -0.9084 H 0 0 0 0 0
415     3.7079 2.7443 0.8714 H 0 0 0 0 0
416     1 2 2 0 0 0 0
417     1 3 1 0 0 0 0
418     1 4 1 0 0 0 0
419     2 5 1 0 0 0 0
420     2 6 1 0 0 0 0
421     3 7 1 0 0 0 0
422     3 8 2 0 0 0 0
423     4 9 1 0 0 0 0
424     4 10 1 0 0 0 0
425     5 11 1 0 0 0 0
426     5 12 1 0 0 0 0
427     6 9 2 0 0 0 0
428     7 11 1 0 0 0 0
429     7 13 1 0 0 0 0
430     11 14 2 0 0 0 0
431     15 9 1 0 0 0 0
432     16 10 1 0 0 0 0
433     17 10 1 0 0 0 0
434     18 10 1 0 0 0 0
435     19 12 1 0 0 0 0
436     20 12 1 0 0 0 0
437     21 12 1 0 0 0 0
438     22 13 1 0 0 0 0
439     23 13 1 0 0 0 0
440     24 13 1 0 0 0 0
441     M END
442     > <Energy>
443     0
444    
445     > <Color>
446     black
447    
448     $$$$