Mercurial > repos > bgruening > rdock_rbdock
changeset 3:1709d2c3dc20 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
| author | bgruening |
|---|---|
| date | Tue, 17 Mar 2020 09:26:29 -0400 |
| parents | bad150d12198 |
| children | a428230b38f6 |
| files | test-data/poses-ascending.sdf test-data/poses-descending.sdf test-data/poses.sdf |
| diffstat | 3 files changed, 2990 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-ascending.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 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 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 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 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.000052 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.029289 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-descending.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -0,0 +1,2730 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.047733 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2752 -0.1245 22.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6158 1.2351 22.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7706 1.8280 21.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5661 1.0857 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1791 -0.2435 20.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8852 -1.2650 18.5471 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0149 -0.8371 21.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.036412 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.8752 2.7684 22.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2407 1.6165 23.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2815 1.9347 24.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8099 0.6447 24.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6691 -0.1167 25.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6374 -0.2606 23.7271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4391 -1.3825 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4574 -2.3951 23.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8550 -0.7145 22.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2296 -1.9741 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 -2.3632 21.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 -1.5139 20.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0392 -0.2872 20.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9109 0.8758 18.7232 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7787 0.1013 21.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.034355 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 12.0159 0.4308 24.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2305 -0.3527 23.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8756 -0.4178 24.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0421 -1.2686 23.3667 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4897 -2.7379 23.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4903 -1.0977 23.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0272 -1.2508 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -1.0815 25.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8920 0.1094 22.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 1.3162 23.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0599 2.4139 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8254 2.3312 21.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0822 1.1358 20.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7577 1.0025 18.8754 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5877 0.0336 21.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.146235 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -1.8683 -2.5290 20.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0711 -1.5304 20.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3717 -0.2402 20.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 0.8331 21.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8592 2.2292 20.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6688 0.7629 22.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2088 1.8151 23.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1293 1.7642 25.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1183 0.6446 23.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 -0.5652 23.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9465 -0.6537 24.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7785 0.4595 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3048 1.6514 23.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4281 3.1729 23.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0031 1.7411 23.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.016716 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.9580 8.5067 21.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7688 9.6438 21.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3660 9.5315 23.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2742 10.7457 23.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9229 10.6460 24.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3215 11.0024 22.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1045 12.3359 22.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4302 12.2991 23.5128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1874 9.7749 21.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0809 9.1117 20.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8916 8.0186 20.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8178 7.5392 21.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9069 8.1428 22.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1541 7.4954 23.6747 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0919 9.2302 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.032918 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.1405 1.9522 13.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9897 2.5244 14.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1117 3.9481 14.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 4.5499 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9631 6.0816 14.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5123 4.0583 14.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2448 4.5705 14.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3130 4.1031 14.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4685 4.1888 12.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6334 3.0791 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5620 3.2040 10.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 4.4470 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2331 5.5654 10.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9526 7.2665 9.9251 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3127 5.4456 12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.006152 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 14.4662 6.3322 34.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9059 5.0371 34.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4775 5.1077 34.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8873 3.6877 34.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.0974 3.0629 36.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3923 3.6134 34.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.1405 4.3504 32.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4388 4.4019 32.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7641 2.2083 34.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9945 1.2104 33.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4443 -0.0689 33.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6264 -0.3832 34.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3415 0.5980 35.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2206 0.1903 37.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8827 1.8805 35.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.015375 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.2290 39.7636 9.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9365 39.4595 10.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 39.2247 8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3797 38.9258 9.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3815 38.6621 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8856 40.0109 10.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2110 39.6176 11.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 40.8167 12.4618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8361 41.4556 10.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8116 41.9609 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7405 43.2622 8.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7043 44.1073 9.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7579 43.6508 9.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 44.7921 10.4817 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8308 42.3535 10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.001560 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 39.4363 -18.1255 11.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8590 -17.3465 12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6446 -16.1764 12.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9895 -15.3309 13.7815 C 0 0 1 0 0 0 0 0 0 0 0 0 + 39.8187 -14.0668 14.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4716 -15.0180 13.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.7677 -14.3140 14.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0426 -13.9280 14.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1875 -14.3984 12.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4093 -13.0340 11.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1768 -12.4894 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6920 -13.2874 9.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4160 -14.6244 9.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7448 -15.7217 8.4326 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6390 -15.1702 11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.004649 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.000052 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 47.6411 60.8699 -16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 46.5645 60.3889 -17.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 46.3595 61.2411 -18.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.2056 60.6963 -19.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 + 44.8910 61.6601 -20.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.4289 59.2170 -19.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 + 46.7681 59.0134 -20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.0755 57.3513 -21.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 45.1160 58.1486 -18.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.8041 57.7025 -18.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.5355 56.7122 -17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 44.5681 56.1540 -16.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.8645 56.6128 -16.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.2801 55.8720 -15.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 46.1356 57.6088 -17.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.003835 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 9.1358 -8.5393 9.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7861 -9.7485 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9621 -10.4709 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5655 -11.7859 7.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8165 -12.5805 7.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5390 -12.6450 8.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9974 -13.8769 7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1013 -13.5001 6.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -12.9304 9.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9023 -13.9434 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3148 -14.1736 11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7964 -13.4136 12.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8439 -12.4429 12.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1194 -11.4075 13.5528 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4227 -12.2159 10.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.005186 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -225.1271 105.3291 274.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -225.1459 106.7364 274.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -224.3090 107.0863 273.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -224.3611 108.6066 273.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 + -223.4062 109.0137 272.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -225.8188 109.1603 273.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 + -226.5873 108.4648 272.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.2386 109.0745 271.7561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -226.6193 109.3266 274.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -226.4512 110.4407 275.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -227.2035 110.5960 276.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.1306 109.6297 276.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.2789 108.4965 276.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -229.5279 107.1661 276.6151 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -227.5223 108.3337 274.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.002294 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 23.7738 -11.7155 34.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4713 -11.2883 32.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9518 -10.0391 32.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7293 -9.5834 31.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 + 24.1843 -8.2423 30.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2885 -9.5699 31.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 27.0790 -9.2753 30.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8627 -10.4686 28.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7568 -8.7808 32.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1487 -9.4208 33.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5999 -8.6972 34.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6504 -7.3089 34.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2208 -6.6508 33.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2720 -4.7612 33.7366 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7609 -7.3707 32.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.008624 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 48.6441 -38.5522 13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 49.2712 -37.2974 13.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 50.5052 -37.2100 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.1767 -35.8552 13.8674 C 0 0 1 0 0 0 0 0 0 0 0 0 + 52.5012 -35.7375 14.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3331 -35.5416 12.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 + 51.8429 -34.1002 12.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 50.7755 -32.7855 12.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 52.0346 -36.6556 11.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3179 -37.5712 10.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.9662 -38.5579 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 53.3503 -38.6754 10.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 54.0767 -37.8182 10.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 55.9605 -37.9720 10.9231 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 53.4313 -36.8362 11.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.004317 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 1.5472 24.8656 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3765 23.4772 19.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9877 22.6953 20.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7868 21.1988 19.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5751 20.3405 20.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2754 20.7781 19.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5541 21.1314 21.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2658 20.6263 20.9784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3905 21.1474 18.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1514 22.3216 18.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7254 22.6615 17.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5765 21.8253 15.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8745 20.6360 16.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 19.4808 14.5819 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3069 20.2888 17.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.018515 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 16.5629 55.7914 18.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5779 55.0235 19.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1995 55.6669 20.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1258 54.8306 20.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.7883 55.4444 22.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8499 54.5615 20.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.2729 55.8462 19.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5443 57.0236 20.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9745 53.3432 19.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4213 53.4639 17.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5590 52.3492 16.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2310 51.0811 17.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7390 50.9409 18.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2768 49.2236 19.3679 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5919 52.0542 19.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.001864 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -7.0211 20.1695 14.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8218 18.7746 14.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1154 18.0511 15.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8923 16.5468 15.7116 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4035 16.2531 15.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5184 15.6390 16.8326 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.4718 14.1213 16.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1519 13.0398 17.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0738 16.0052 18.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9020 16.7281 19.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5007 17.0285 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2484 16.6363 20.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3920 15.9674 20.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6795 15.4366 20.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7865 15.6730 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.002679 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 11.7547 95.6336 78.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4971 95.2849 80.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1954 94.0867 80.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8950 93.7175 81.8553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4171 93.3306 82.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8772 92.6401 82.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 + 14.3708 93.0709 82.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5310 91.8944 83.0654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4194 92.0353 83.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3798 92.7912 84.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9347 92.2411 86.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5381 90.9105 86.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6163 90.1291 85.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0914 88.3131 85.1646 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0690 90.6733 83.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.003273 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9588 -0.9606 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6370 -0.5607 19.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1805 -1.2861 20.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9373 -0.7996 22.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2951 0.5152 22.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9648 -1.8881 23.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5989 -3.2122 22.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9847 -3.0575 22.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6743 -1.4234 24.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0532 -1.6305 25.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6749 -1.2334 27.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9258 -0.6267 27.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7636 -0.0786 28.6243 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5641 -0.4216 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9414 -0.8208 24.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2902 -3.8968 22.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.023923 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.3078 -0.3609 26.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7813 -1.5166 25.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4861 -1.1765 24.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0218 -2.4628 24.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8313 -3.2393 23.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1163 -2.1505 22.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7779 -3.4379 22.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5985 -4.0717 23.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5953 -1.3065 21.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8309 0.0798 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3838 0.8802 20.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6981 0.3010 19.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0827 1.3845 18.2603 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4632 -1.0727 19.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9125 -1.8736 20.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 -3.4506 23.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.044594 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 9.5640 0.0235 27.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3480 0.2422 26.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4424 -0.7148 26.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1899 -0.3857 24.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4745 -0.6888 23.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9516 -1.1540 23.9622 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6662 -0.8605 24.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5815 -1.6941 24.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6935 -0.8769 22.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3353 -1.9427 21.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0786 -1.7274 20.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1756 -0.4426 19.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8393 -0.1513 17.9160 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5185 0.6300 20.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7741 0.4136 21.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 -2.6172 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.045968 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9313 -3.7872 23.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 -2.4184 23.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4012 -2.0290 24.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6678 -0.5202 24.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5010 0.2692 24.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0511 -0.0919 24.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.2372 -0.5719 26.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4945 -0.1642 26.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2382 -0.5609 23.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2599 0.3526 23.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3648 -0.0412 22.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4593 -1.3541 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9484 -1.8857 21.3373 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4632 -2.2787 22.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3579 -1.8838 23.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6132 0.7757 26.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.056218 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2097 -1.7099 26.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4358 -1.4015 25.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2603 -1.1007 24.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8699 -2.4064 24.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7383 -3.2534 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0158 -2.1230 22.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6767 -3.4269 22.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2770 -4.1671 23.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5622 -1.2795 21.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8687 0.0926 21.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4843 0.8914 20.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7912 0.3246 19.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2606 1.4065 18.1643 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -1.0356 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8730 -1.8349 20.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6621 -4.9716 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.032488 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.5524 1.3036 27.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5119 0.9165 26.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5412 -0.5008 26.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6709 -0.8706 25.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2912 -0.3471 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0585 -0.3324 25.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4291 -0.8479 26.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4788 -0.0805 27.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1965 -0.6504 24.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2275 0.2886 24.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2890 0.0287 23.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3306 -1.1747 22.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7607 -1.5232 21.5944 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3247 -2.1241 22.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2629 -1.8635 23.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1459 0.8289 27.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.149466 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 13.4867 0.4265 23.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4205 -0.4928 22.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3035 -0.2080 23.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1903 -1.2503 23.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6659 -2.6119 24.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8295 -0.8079 24.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7132 -1.8544 23.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8557 -2.5100 22.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9289 -0.4926 25.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5922 0.7953 26.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6568 1.1165 27.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0570 0.1514 28.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1556 0.5878 30.2379 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3848 -1.1345 27.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3185 -1.4556 26.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9543 -1.8160 22.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.070286 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.3205 6.6157 27.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0782 6.5670 26.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0827 7.5114 26.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7603 7.3182 24.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8333 6.0973 24.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 8.6075 23.9411 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1552 9.7807 23.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5346 11.0063 23.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5886 8.3811 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2183 8.5889 22.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6760 8.4063 21.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5002 8.0159 19.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7658 7.7575 18.2478 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8633 7.8149 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4056 7.9993 21.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8887 11.2317 24.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.044610 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 13.8147 11.7215 31.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5300 10.4877 30.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7010 9.6810 30.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3251 8.3405 29.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 15.6070 7.5060 29.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2285 7.5743 30.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.7103 6.3291 29.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1949 6.6684 28.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6879 7.1627 31.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3162 7.9520 32.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7041 7.6016 34.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4663 6.4562 34.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0014 5.9866 36.1597 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8366 5.6535 33.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4466 6.0045 32.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9454 6.9784 27.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.015366 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0627 4.3460 28.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9615 4.9597 27.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 6.1167 26.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4003 6.7311 25.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5936 7.2870 26.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8454 5.7024 24.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6550 5.2143 23.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0219 6.2906 22.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9537 6.2332 23.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 5.5294 23.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1965 5.9743 22.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0193 7.1269 21.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4144 7.7364 20.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 7.8338 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7898 7.3868 22.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3389 6.8927 23.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.015527 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.6552 2.9566 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4718 3.4399 17.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9554 4.7766 17.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7219 5.2506 15.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6452 4.4449 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2194 5.1384 15.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6724 6.1440 16.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7213 5.8521 17.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0058 5.3026 13.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 4.2908 13.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9156 4.4109 11.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4822 5.5460 11.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7915 5.7049 9.3638 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1777 6.5658 11.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4128 6.4453 13.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0819 4.9519 17.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.061307 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -5.7438 -0.4907 14.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8210 0.5920 14.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3003 1.7077 15.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2689 2.8560 14.9533 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2338 3.4025 13.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5752 3.9728 16.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5461 3.4324 17.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8344 4.4539 18.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6402 5.1812 15.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2495 4.9792 15.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 6.0541 15.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8637 7.3422 15.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6683 8.7994 15.5125 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2384 7.5637 15.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1232 6.4865 15.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7238 4.7951 18.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.014240 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.8345 4.3166 6.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2077 4.6613 6.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7704 4.1250 7.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2544 4.5412 7.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3214 6.0634 7.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0040 3.7456 8.7916 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5168 4.0718 8.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2000 3.3265 9.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4073 3.9556 10.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6260 2.9361 10.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0767 3.0849 12.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3056 4.2549 12.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5537 4.4624 14.4734 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0860 5.2736 12.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6367 5.1231 10.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1376 3.5888 9.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.003986 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -5.4341 -0.1606 40.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5409 -1.4309 40.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4302 -1.6911 39.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5857 -3.0908 38.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3857 -3.3420 37.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 -4.2072 39.6364 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9833 -5.5994 39.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1916 -5.6332 38.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5451 -4.2839 40.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6787 -3.7708 41.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6189 -3.8351 42.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4152 -4.4157 42.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0236 -4.4935 43.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2649 -4.9402 41.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3271 -4.8765 40.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 -6.5330 37.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000701 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 32.9630 21.7122 9.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3102 22.9228 9.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8927 22.8302 9.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2410 24.1763 9.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 + 28.7149 24.0457 9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8233 25.3648 10.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 + 30.2428 26.7277 9.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7901 27.8107 10.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6282 25.1987 11.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7288 24.8404 12.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5935 24.6932 13.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3554 24.9053 14.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1681 24.6957 16.3651 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2538 25.2717 13.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3906 25.4202 12.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7517 27.8121 10.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.002121 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -12.4132 10.2917 47.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4380 11.3171 47.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3336 11.7608 48.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2614 12.8686 48.8381 C 0 0 1 0 0 0 0 0 0 0 0 0 + -10.7721 14.1132 48.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8869 13.1844 50.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 + -9.2942 11.9520 51.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9868 12.2358 52.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9278 14.3707 50.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2972 15.4583 51.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4437 16.5516 51.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2107 16.5666 50.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0593 18.0504 51.0084 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8201 15.4941 49.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6749 14.3992 49.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6212 11.4205 52.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000997 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.2374 24.8098 26.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6311 25.1065 25.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9143 24.5585 24.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1357 24.5938 23.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3855 23.4060 22.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7038 25.9620 22.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3599 27.1617 23.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4485 27.8094 24.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9823 26.0595 21.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 26.3824 20.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1461 26.4941 18.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4214 26.2858 18.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7153 26.4257 16.4915 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4825 25.9755 19.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2638 25.8652 20.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 27.1156 24.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.007197 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -55.1225 -5.8398 41.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.3078 -4.9975 42.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -54.0900 -4.8034 42.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.3465 -3.8670 44.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 + -53.0226 -3.6759 44.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.9737 -2.5070 43.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 + -55.3105 -1.5983 44.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.9963 -0.4139 44.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -54.0984 -1.7347 42.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.4803 -1.6790 41.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -53.7158 -0.9733 40.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -52.5623 -0.3143 40.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -51.5206 0.6319 39.5262 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -52.1714 -0.3475 42.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -52.9383 -1.0533 43.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.3945 0.0832 43.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000716 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 31.1606 -37.4917 31.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3706 -36.6051 30.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3018 -37.1374 29.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4863 -36.1373 28.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 33.1974 -34.8829 29.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2510 -36.7781 27.4894 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.4949 -37.9937 26.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2014 -38.5802 25.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5625 -35.7790 26.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8955 -35.6045 25.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2173 -34.7134 24.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2079 -33.9892 24.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6430 -32.7746 22.9250 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8787 -34.1549 24.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5573 -35.0485 25.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0653 -38.8742 26.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000659 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 26.0216 16.1287 18.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9112 15.9123 19.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7028 15.6986 18.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5401 15.4427 19.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 + 21.2490 15.2292 18.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8415 14.2451 20.6771 C 0 0 1 0 0 0 0 0 0 0 0 0 + 21.7151 14.0345 21.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5742 15.1601 22.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1044 12.9304 19.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0193 12.2218 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2205 11.0270 18.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5101 10.5302 18.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7830 8.9076 17.6071 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6010 11.2221 19.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3988 12.4192 19.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3199 15.9194 22.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.029007 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 16.3840 -13.2653 20.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1613 -12.6679 21.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0523 -13.1374 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7552 -12.4621 21.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.6350 -12.7420 20.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3731 -12.9282 22.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.4054 -12.4619 23.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0892 -12.9482 24.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9703 -12.4838 23.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0345 -13.4551 23.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7504 -13.0877 23.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3905 -11.7442 23.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6496 -11.2462 24.3687 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3060 -10.7643 23.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5920 -11.1330 23.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2317 -12.5604 25.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000721 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.9703 -5.8938 22.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1864 -5.2830 23.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1265 -4.8182 24.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4436 -4.1184 25.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5838 -5.1360 25.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7078 -3.1093 24.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7770 -2.2324 24.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9073 -1.1223 23.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0491 -1.7331 22.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1094 -0.9026 21.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4843 0.4412 21.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5174 1.1790 19.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1717 0.5694 18.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2309 1.5652 17.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7874 -0.7672 18.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7553 -1.4996 19.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.133495 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.2466 -4.1069 24.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6368 -3.8165 24.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4168 -4.9162 25.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9137 -4.5692 25.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7591 -5.7676 25.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2170 -4.1758 23.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5106 -3.5883 23.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6813 -3.0406 22.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8262 -1.9048 21.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9002 -1.2062 20.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4857 -1.6637 19.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6047 -0.8382 18.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1415 0.4410 18.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2878 1.5573 17.0371 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5662 0.9020 19.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4460 0.0745 20.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 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0 0 0 0 0 0 + 5.3927 -1.6885 19.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.099990 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5240 -4.3994 24.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8841 -4.0249 24.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7762 -4.9996 25.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2337 -4.5516 25.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1971 -5.6319 25.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4242 -4.2800 23.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4603 -3.3321 23.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3583 -2.8263 22.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2380 -1.7092 21.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1869 -1.0141 20.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8109 -1.5320 19.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 -0.7046 18.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1449 0.6374 18.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0995 1.7542 16.9170 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5304 1.1602 19.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5523 0.3306 20.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.138449 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.4659 0.3868 27.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6494 -0.0659 27.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7959 0.0601 27.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0345 -0.5197 27.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8977 -2.0359 27.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1907 -0.1741 27.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4192 -0.3088 27.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5972 -0.0760 26.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5707 -1.0953 25.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5325 -1.0440 24.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4333 0.0019 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3825 -0.0777 23.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4238 -1.2028 22.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7155 -1.3124 21.4204 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5234 -2.2462 22.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5775 -2.1622 24.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.040556 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.7629 -0.7655 27.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3966 -1.7532 26.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7506 -1.9751 26.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 -3.1025 25.8742 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5635 -4.3930 26.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3995 -2.6674 24.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2134 -3.4876 23.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1754 -2.9671 22.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7598 -1.6638 22.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8558 -1.0321 21.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5102 -1.5776 19.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6446 -0.8147 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1276 0.4902 18.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2945 1.5213 17.1123 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4836 1.0390 19.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3483 0.2737 21.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.104235 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.1723 -0.8706 27.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9370 -1.7288 26.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1279 -2.7258 26.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9906 -3.6013 25.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1324 -4.6786 24.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6084 -2.7435 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7549 -3.3243 23.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3350 -2.3592 22.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3595 -2.1706 21.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6362 -1.2391 20.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1965 0.0197 20.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4427 0.8765 19.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1239 0.4710 18.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4705 1.6252 16.9087 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5562 -0.7785 18.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3117 -1.6302 19.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.176940 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9733 -6.1028 25.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2927 -5.5823 24.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 -4.1958 24.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7405 -3.6520 24.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3063 -3.7455 26.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5282 -4.4123 23.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7007 -3.7282 23.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3147 -2.5725 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3687 -2.3906 21.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2494 -1.3471 20.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4233 0.0022 20.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2854 0.9749 19.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9705 0.5929 18.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7987 1.9079 17.2160 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7859 -0.7492 18.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9241 -1.7165 19.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.124399 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.5218 -4.8240 23.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8387 -5.5678 24.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0761 -4.7205 25.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5080 -4.1615 25.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5119 -5.2900 25.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5605 -3.1743 24.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7072 -2.3270 24.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6491 -1.2698 23.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7349 -1.9376 22.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8822 -1.1567 21.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3326 0.1637 21.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4513 0.8492 20.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1154 0.2112 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2901 1.1356 17.3739 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6563 -1.1019 19.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5389 -1.7821 20.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 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6.5944 0.4183 21.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.043470 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.7352 -2.3514 27.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5537 -2.9604 26.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1902 -3.3183 26.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -4.0068 24.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6025 -4.4477 24.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4831 -3.0799 23.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8759 -3.1763 23.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2653 -2.1101 22.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3701 -2.2119 21.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5830 -1.3685 20.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7299 -1.7494 18.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9303 -0.7793 17.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9862 0.5682 18.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2432 1.8756 16.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8503 0.9565 19.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 -0.0152 20.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.135342 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 10.7144 -0.4313 23.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7472 -0.2340 24.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7985 -1.2621 25.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8932 -0.8958 26.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.5202 0.2346 27.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6086 -0.5170 26.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8164 -1.6282 25.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9442 -1.8190 24.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4617 -0.6347 23.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3534 -0.6572 22.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0474 -1.7749 21.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9530 -1.6583 20.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 -0.4235 19.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0268 -0.2673 17.7222 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4837 0.6942 20.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5773 0.5730 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.040289 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + 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0 0 0 0 0 0 0 0 + 9.3105 -0.5338 27.9872 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3826 -0.6400 25.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6274 -0.2072 24.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.034118 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3878 -2.0579 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3609 -0.9526 24.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0093 0.2619 25.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2475 0.8675 25.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.9673 2.3091 26.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5838 0.0389 27.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8987 0.2732 27.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9268 -0.4347 26.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8995 0.1751 25.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7371 -0.3376 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6417 -1.6051 23.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5606 -2.0035 22.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5736 -1.1323 22.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8037 -1.6688 21.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6822 0.1297 23.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7632 0.5228 24.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.090078 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 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0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.052545 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$