Mercurial > repos > bgruening > padel
view test-data/test.sdf @ 1:a84bcb007b09 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/PaDEL commit 7fb96a3844b4771084f18de2346ed6d5e241d839"
| author | bgruening |
|---|---|
| date | Sat, 25 Sep 2021 19:07:19 +0000 |
| parents | 30c673b5b061 |
| children |
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NCGC00261443 Marvin 10161415332D 20 22 0 0 1 0 999 V2000 0.5185 2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 2.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 1.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -0.5383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3056 -0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -1.6183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9731 -2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -2.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 -1.2058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7889 -1.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.0887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 1.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 6 0 0 0 7 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 3 20 1 0 0 0 0 M END > <Compound ID> NCGC00261443 > <Compound Batch ID> NCGC00261443-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 1 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261600 Marvin 10161415332D 18 19 0 0 0 0 999 V2000 -1.7862 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > <Compound ID> NCGC00261600 > <Compound Batch ID> NCGC00261600-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-ER> 1 > <NR-PPAR-gamma> 0 > <SR-ATAD5> 1 > <SR-p53> 1 $$$$ NCGC00260926 Marvin 10161415332D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 9.3498 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6353 -1.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 1.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -0.7615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3485 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 1 -1 21 1 M END > <Compound ID> NCGC00260926 > <Compound Batch ID> NCGC00260926-01 > <NR-AR> 0 > <NR-AhR> 1 > <NR-ER> 0 > <SR-ARE> 1 > <SR-HSE> 1 > <SR-p53> 0 $$$$ NCGC00261266 Marvin 10161415332D 14 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -1.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 0.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 0.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 M END > <Compound ID> NCGC00261266 > <Compound Batch ID> NCGC00261266-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-Aromatase> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 0 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261897 Marvin 10161415332D 18 19 0 0 0 0 999 V2000 0.9923 -2.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 0.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 9 18 2 0 0 0 0 2 18 1 0 0 0 0 M END > <Compound ID> NCGC00261897 > <Compound Batch ID> NCGC00261897-01 > <NR-AR> 1 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-Aromatase> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 1 > <SR-ATAD5> 1 > <SR-HSE> 0 > <SR-p53> 0 $$$$ NCGC00261559 Marvin 10161415332D 25 29 0 0 0 0 999 V2000 -2.0160 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -0.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -0.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 1.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 1.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 M END > <Compound ID> NCGC00261559 > <Compound Batch ID> NCGC00261559-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-Aromatase> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 0 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261121 Marvin 10161415332D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > <Compound ID> NCGC00261121 > <Compound Batch ID> NCGC00261121-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 0 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261374 Marvin 10161415332D 15 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.7384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 2.4529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 M END > <Compound ID> NCGC00261374 > <Compound Batch ID> NCGC00261374-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-Aromatase> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 0 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261612 Marvin 10161415332D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -0.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 0.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 -0.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 -2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 -2.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7354 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 M END > <Compound ID> NCGC00261612 > <Compound Batch ID> NCGC00261612-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-AhR> 0 > <NR-Aromatase> 0 > <NR-ER> 0 > <NR-ER-LBD> 0 > <NR-PPAR-gamma> 0 > <SR-ARE> 0 > <SR-ATAD5> 0 > <SR-HSE> 0 > <SR-MMP> 0 > <SR-p53> 0 $$$$ NCGC00261002 Marvin 10161415332D 38 42 0 0 1 0 999 V2000 2.4714 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6464 0.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.2269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8214 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.2269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2411 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.9414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4161 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -2.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -0.8308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.9414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2339 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -0.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -0.2269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7089 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 1.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7089 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 1.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 1.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 3.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 3.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 8 24 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 1 28 1 0 0 0 0 28 29 1 6 0 0 0 1 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 34 38 1 0 0 0 0 M END > <Compound ID> NCGC00261002 > <Compound Batch ID> NCGC00261002-01 > <NR-AR> 0 > <NR-AR-LBD> 0 > <NR-ER-LBD> 0 > <SR-ARE> 1 > <SR-ATAD5> 0 > <SR-HSE> 1 > <SR-MMP> 1 > <SR-p53> 1 $$$$