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/data/kegg.sdf

http://github.com/rajarshi/cdkr
Unknown | 733 lines | 647 code | 86 blank | 0 comment | 0 complexity | af90695a1ef19974eaa04b5d17c2e1f4 MD5 | raw file
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 58M  END
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 60cpd:C14934
 61
 62> <cdk:Title>
 63 
 64
 65> <PeaksExplained>
 6640
 67
 68> <cdk:Remark>
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 70
 71> <Score>
 720.75
 73
 74$$$$
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132M  END
133> <DatabaseID>
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135
136> <cdk:Title>
137 
138
139> <PeaksExplained>
14024
141
142> <cdk:Remark>
143 
144
145> <Score>
1460.43700000000000006
147
148$$$$
149 
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151 
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206M  END
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208cpd:C08158
209
210> <cdk:Title>
211 
212
213> <PeaksExplained>
2149
215
216> <cdk:Remark>
217 
218
219> <Score>
2200.42200000000000004
221
222$$$$
223 
224  CDK     1007101112
225 
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280M  END
281> <DatabaseID>
282cpd:C15064
283
284> <cdk:Title>
285 
286
287> <PeaksExplained>
2889
289
290> <cdk:Remark>
291 
292
293> <Score>
2940.42200000000000004
295
296$$$$
297 
298  CDK     1007101112
299 
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354M  END
355> <DatabaseID>
356cpd:C15273
357
358> <cdk:Title>
359 
360
361> <PeaksExplained>
3629
363
364> <cdk:Remark>
365 
366
367> <Score>
3680.42200000000000004
369
370$$$$
371 
372  CDK     1007101112
373 
374 25 28  0  0  0  0  0  0  0  0999 V2000
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428M  END
429> <DatabaseID>
430cpd:C14643
431
432> <cdk:Title>
433 
434
435> <PeaksExplained>
4368
437
438> <cdk:Remark>
439 
440
441> <Score>
4420.40075
443
444$$$$
445 
446  CDK     1007101112
447 
448 25 28  0  0  0  0  0  0  0  0999 V2000
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502M  END
503> <DatabaseID>
504cpd:C14964
505
506> <cdk:Title>
507 
508
509> <PeaksExplained>
51012
511
512> <cdk:Remark>
513 
514
515> <Score>
5160.3855
517
518$$$$
519
520  CDK     1007101112
521
522 25 27  0  0  0  0  0  0  0  0999 V2000
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573  8  5  1  0  0  0  0 
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575M  END
576> <DatabaseID>
577cpd:C11804
578
579> <PeaksExplained>
5809
581
582> <Score>
5830.20449999999999996
584
585$$$$
586 
587  CDK     1007101112
588 
589 25 28  0  0  0  0  0  0  0  0999 V2000
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643M  END
644> <DatabaseID>
645cpd:C15001
646
647> <cdk:Title>
648 
649
650> <PeaksExplained>
6518
652
653> <cdk:Remark>
654 
655
656> <Score>
6570.17975000000000002
658
659$$$$
660 
661  CDK     1007101112
662 
663 25 28  0  0  0  0  0  0  0  0999 V2000
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699  5 12  1  0  0  0  0 
700  6 13  1  0  0  0  0 
701  7 14  1  0  0  0  0 
702  7 15  1  0  0  0  0 
703  8 16  1  0  0  0  0 
704 10 17  2  0  0  0  0 
705 11 18  1  0  0  0  0 
706 17 19  1  0  0  0  0 
707  7 13  1  0  0  0  0 
708  9 10  1  0  0  0  0 
709 14 16  1  0  0  0  0 
710 18 19  1  0  0  0  0 
711 19 20  1  0  0  0  0 
712 14 21  1  0  0  0  0 
713 14 22  1  0  0  0  0 
714 20 23  1  0  0  0  0 
715 23 24  1  0  0  0  0 
716 23 25  2  0  0  0  0 
717M  END
718> <DatabaseID>
719cpd:C14954
720
721> <cdk:Title>
722 
723
724> <PeaksExplained>
72523
726
727> <cdk:Remark>
728 
729
730> <Score>
7310.14775
732
733$$$$