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/data/tmp.sdf

http://github.com/rajarshi/cdkr
Unknown | 919 lines | 793 code | 126 blank | 0 comment | 0 complexity | 9f6d425ebf946c3296026a09f845233e MD5 | raw file
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412> <SUPPLIER>
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417
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421> <ror-p2/photinus-CurveClass>
4224
423
424> <ror-p2/photinus-AC50>
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426
427> <ror-p2/photinus-LogAC50>
428-4.550000000000686
429
430> <ror-p2/photinus-MaxResponse>
431-37.35403934
432
433> <ror-p2/photinus-CRC>
434ror-p2
435-8.530 20.936
436-7.132 9.751
437-6.433 -0.621
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439-5.035 67.926
440-4.336 -37.354
441
442> <ror-vp16-p2/photinus-CurveClass>
443-1.1
444
445> <ror-vp16-p2/photinus-AC50>
4466.3095734448
447
448> <ror-vp16-p2/photinus-LogAC50>
449-5.200000000000133
450
451> <ror-vp16-p2/photinus-MaxResponse>
452-90.25765645
453
454> <ror-vp16-p2/photinus-CRC>
455ror-vp16-p2
456-8.530 -14.829
457-7.132 2.318
458-6.433 -3.742
459-5.734 4.367
460-5.035 -75.877
461-4.336 -90.258
462
463$$$$
464MLS000692188-01
465  -OEChem-03211014522D
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514M  END
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521> <SUPPLIER>
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523
524> <SUPPLIER_ID>
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532
533> <ror-p2/photinus-MaxResponse>
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536> <ror-p2/photinus-CRC>
537ror-p2
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540-6.433 -19.446
541-5.734 -8.608
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551> <ror-vp16-p2/photinus-LogAC50>
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554> <ror-vp16-p2/photinus-MaxResponse>
555-85.5894921
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557> <ror-vp16-p2/photinus-CRC>
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561-6.433 2.186
562-5.734 -11.310
563-5.035 -78.184
564-4.336 -85.589
565
566$$$$
567MLS000036272-01
568  -OEChem-03211014522D
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630M  END
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632859276
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637> <SUPPLIER>
638DPISMR
639
640> <SUPPLIER_ID>
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643> <SAMPLE_ID>
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648
649> <ror-p2/photinus-AC50>
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652> <ror-p2/photinus-LogAC50>
653-6.199999999986367
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655> <ror-p2/photinus-MaxResponse>
656-34.95376893
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658> <ror-p2/photinus-CRC>
659ror-p2
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662-6.433 -10.391
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687
688$$$$
689MLS000052542-01
690  -OEChem-03211014522D
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756M  END
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763> <SUPPLIER>
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765
766> <SUPPLIER_ID>
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774
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785ror-p2
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804
805> <ror-vp16-p2/photinus-CRC>
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813
814$$$$
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837    2.6435   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
838    1.9291   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
839  1  2  1  0  0  0  0
840  2  3  2  0  0  0  0
841  3  4  1  0  0  0  0
842  4  5  2  0  0  0  0
843  5  6  1  0  0  0  0
844  6  7  2  0  0  0  0
845  7  8  1  0  0  0  0
846  8  9  2  0  0  0  0
847  4  9  1  0  0  0  0
848  9 10  1  0  0  0  0
849 10 11  2  0  0  0  0
850  2 11  1  0  0  0  0
851 11 12  1  0  0  0  0
852 12 13  1  0  0  0  0
853 13 14  1  0  0  0  0
854 14 15  2  0  0  0  0
855 15 16  1  0  0  0  0
856 16 17  2  0  0  0  0
857 17 18  1  0  0  0  0
858 17 19  1  0  0  0  0
859 19 20  2  0  0  0  0
860 14 20  1  0  0  0  0
861M  END
862> <PUBCHEM_SID>
86317411386
864
865> <SMILES_ISO>
866CC1=NC2=CC=CC=C2C=C1OCC3=CC=C(F)C=C3
867
868> <SUPPLIER>
869DPISMR
870
871> <SUPPLIER_ID>
8721W-0903
873
874> <SAMPLE_ID>
875MLS000547371-01
876
877> <ror-p2/photinus-CurveClass>
8784
879
880> <ror-p2/photinus-AC50>
8812.8183829313
882
883> <ror-p2/photinus-LogAC50>
884-5.549999999994522
885
886> <ror-p2/photinus-MaxResponse>
8879.30658889
888
889> <ror-p2/photinus-CRC>
890ror-p2
891-8.530 -6.388
892-7.132 10.721
893-6.433 -24.567
894-5.734 2.413
895-5.035 36.448
896-4.336 9.307
897
898> <ror-vp16-p2/photinus-CurveClass>
899-1.1
900
901> <ror-vp16-p2/photinus-AC50>
9026.3095734448
903
904> <ror-vp16-p2/photinus-LogAC50>
905-5.200000000000133
906
907> <ror-vp16-p2/photinus-MaxResponse>
908-81.49453473
909
910> <ror-vp16-p2/photinus-CRC>
911ror-vp16-p2
912-8.530 -5.317
913-7.132 -7.383
914-6.433 -3.503
915-5.734 -8.355
916-5.035 -64.587
917-4.336 -81.495
918
919$$$$