# HG changeset patch # User bgruening # Date 1584451589 14400 # Node ID 1709d2c3dc200938ec865ec17b1af3dc5ec7d4af # Parent bad150d121987780237ee9e0a6b3ed8403ff3f80 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8" diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses-ascending.sdf --- /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 +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.000052 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +COCC(C)OCCOc1ccc(Br)cc1 + +> +0.029289 + +$$$$ diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses-descending.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-descending.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +COCC(C)OCCOc1ccc(Br)cc1 + +> +0.900000 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.173348 + +$$$$ diff -r bad150d12198 -r 1709d2c3dc20 test-data/poses.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses.sdf Tue Mar 17 09:26:29 2020 -0400 @@ -0,0 +1,2730 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.258377 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.047733 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2752 -0.1245 22.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6158 1.2351 22.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7706 1.8280 21.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5661 1.0857 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1791 -0.2435 20.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8852 -1.2650 18.5471 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0149 -0.8371 21.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.036412 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.8752 2.7684 22.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2407 1.6165 23.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2815 1.9347 24.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8099 0.6447 24.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6691 -0.1167 25.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6374 -0.2606 23.7271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4391 -1.3825 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4574 -2.3951 23.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8550 -0.7145 22.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2296 -1.9741 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 -2.3632 21.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 -1.5139 20.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0392 -0.2872 20.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9109 0.8758 18.7232 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7787 0.1013 21.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.034355 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 12.0159 0.4308 24.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2305 -0.3527 23.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8756 -0.4178 24.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0421 -1.2686 23.3667 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4897 -2.7379 23.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4903 -1.0977 23.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0272 -1.2508 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -1.0815 25.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8920 0.1094 22.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 1.3162 23.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0599 2.4139 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8254 2.3312 21.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0822 1.1358 20.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7577 1.0025 18.8754 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5877 0.0336 21.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.146235 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -1.8683 -2.5290 20.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0711 -1.5304 20.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3717 -0.2402 20.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 0.8331 21.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8592 2.2292 20.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6688 0.7629 22.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2088 1.8151 23.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1293 1.7642 25.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1183 0.6446 23.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 -0.5652 23.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9465 -0.6537 24.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7785 0.4595 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3048 1.6514 23.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4281 3.1729 23.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0031 1.7411 23.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.016716 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.9580 8.5067 21.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7688 9.6438 21.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3660 9.5315 23.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2742 10.7457 23.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9229 10.6460 24.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3215 11.0024 22.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1045 12.3359 22.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4302 12.2991 23.5128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1874 9.7749 21.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0809 9.1117 20.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8916 8.0186 20.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8178 7.5392 21.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9069 8.1428 22.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1541 7.4954 23.6747 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0919 9.2302 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.032918 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.1405 1.9522 13.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9897 2.5244 14.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1117 3.9481 14.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 4.5499 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9631 6.0816 14.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5123 4.0583 14.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2448 4.5705 14.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3130 4.1031 14.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4685 4.1888 12.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6334 3.0791 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5620 3.2040 10.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 4.4470 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2331 5.5654 10.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9526 7.2665 9.9251 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3127 5.4456 12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.006152 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 14.4662 6.3322 34.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9059 5.0371 34.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4775 5.1077 34.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8873 3.6877 34.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.0974 3.0629 36.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3923 3.6134 34.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.1405 4.3504 32.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4388 4.4019 32.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7641 2.2083 34.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9945 1.2104 33.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4443 -0.0689 33.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6264 -0.3832 34.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3415 0.5980 35.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2206 0.1903 37.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8827 1.8805 35.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.015375 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.2290 39.7636 9.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9365 39.4595 10.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 39.2247 8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3797 38.9258 9.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3815 38.6621 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8856 40.0109 10.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2110 39.6176 11.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 40.8167 12.4618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8361 41.4556 10.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8116 41.9609 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7405 43.2622 8.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7043 44.1073 9.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7579 43.6508 9.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 44.7921 10.4817 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8308 42.3535 10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.001560 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 39.4363 -18.1255 11.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8590 -17.3465 12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6446 -16.1764 12.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9895 -15.3309 13.7815 C 0 0 1 0 0 0 0 0 0 0 0 0 + 39.8187 -14.0668 14.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4716 -15.0180 13.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.7677 -14.3140 14.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0426 -13.9280 14.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1875 -14.3984 12.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4093 -13.0340 11.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1768 -12.4894 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6920 -13.2874 9.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4160 -14.6244 9.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7448 -15.7217 8.4326 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6390 -15.1702 11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.004649 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.000052 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 47.6411 60.8699 -16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 46.5645 60.3889 -17.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 46.3595 61.2411 -18.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.2056 60.6963 -19.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 + 44.8910 61.6601 -20.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.4289 59.2170 -19.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 + 46.7681 59.0134 -20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.0755 57.3513 -21.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 45.1160 58.1486 -18.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.8041 57.7025 -18.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.5355 56.7122 -17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 44.5681 56.1540 -16.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.8645 56.6128 -16.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.2801 55.8720 -15.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 46.1356 57.6088 -17.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.003835 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 9.1358 -8.5393 9.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7861 -9.7485 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9621 -10.4709 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5655 -11.7859 7.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8165 -12.5805 7.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5390 -12.6450 8.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9974 -13.8769 7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1013 -13.5001 6.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -12.9304 9.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9023 -13.9434 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3148 -14.1736 11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7964 -13.4136 12.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8439 -12.4429 12.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1194 -11.4075 13.5528 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4227 -12.2159 10.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 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-227.5223 108.3337 274.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.002294 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 23.7738 -11.7155 34.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4713 -11.2883 32.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9518 -10.0391 32.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7293 -9.5834 31.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 + 24.1843 -8.2423 30.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2885 -9.5699 31.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 27.0790 -9.2753 30.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8627 -10.4686 28.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7568 -8.7808 32.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1487 -9.4208 33.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5999 -8.6972 34.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6504 -7.3089 34.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2208 -6.6508 33.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2720 -4.7612 33.7366 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7609 -7.3707 32.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.008624 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 48.6441 -38.5522 13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 49.2712 -37.2974 13.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 50.5052 -37.2100 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.1767 -35.8552 13.8674 C 0 0 1 0 0 0 0 0 0 0 0 0 + 52.5012 -35.7375 14.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3331 -35.5416 12.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 + 51.8429 -34.1002 12.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 50.7755 -32.7855 12.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 52.0346 -36.6556 11.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3179 -37.5712 10.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.9662 -38.5579 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 53.3503 -38.6754 10.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 54.0767 -37.8182 10.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 55.9605 -37.9720 10.9231 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 53.4313 -36.8362 11.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.004317 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 1.5472 24.8656 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3765 23.4772 19.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9877 22.6953 20.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7868 21.1988 19.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5751 20.3405 20.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2754 20.7781 19.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5541 21.1314 21.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2658 20.6263 20.9784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3905 21.1474 18.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1514 22.3216 18.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7254 22.6615 17.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5765 21.8253 15.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8745 20.6360 16.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 19.4808 14.5819 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3069 20.2888 17.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.018515 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 16.5629 55.7914 18.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5779 55.0235 19.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1995 55.6669 20.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1258 54.8306 20.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.7883 55.4444 22.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8499 54.5615 20.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.2729 55.8462 19.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5443 57.0236 20.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9745 53.3432 19.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4213 53.4639 17.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5590 52.3492 16.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2310 51.0811 17.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7390 50.9409 18.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2768 49.2236 19.3679 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5919 52.0542 19.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 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0 0 0 0 0 0 0 0 0 0 0 + -3.6795 15.4366 20.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7865 15.6730 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.002679 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 11.7547 95.6336 78.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4971 95.2849 80.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1954 94.0867 80.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8950 93.7175 81.8553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4171 93.3306 82.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8772 92.6401 82.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 + 14.3708 93.0709 82.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5310 91.8944 83.0654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4194 92.0353 83.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3798 92.7912 84.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9347 92.2411 86.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5381 90.9105 86.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6163 90.1291 85.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0914 88.3131 85.1646 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0690 90.6733 83.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> +COCC(C)C(CCl)c1cccc(Br)c1 + +> +0.003273 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9588 -0.9606 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6370 -0.5607 19.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1805 -1.2861 20.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9373 -0.7996 22.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2951 0.5152 22.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9648 -1.8881 23.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5989 -3.2122 22.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9847 -3.0575 22.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6743 -1.4234 24.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0532 -1.6305 25.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6749 -1.2334 27.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9258 -0.6267 27.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7636 -0.0786 28.6243 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5641 -0.4216 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9414 -0.8208 24.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2902 -3.8968 22.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.023923 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.3078 -0.3609 26.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7813 -1.5166 25.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4861 -1.1765 24.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0218 -2.4628 24.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8313 -3.2393 23.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1163 -2.1505 22.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7779 -3.4379 22.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5985 -4.0717 23.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5953 -1.3065 21.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8309 0.0798 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3838 0.8802 20.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6981 0.3010 19.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0827 1.3845 18.2603 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4632 -1.0727 19.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9125 -1.8736 20.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 -3.4506 23.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 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0.4136 21.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 -2.6172 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.045968 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9313 -3.7872 23.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 -2.4184 23.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4012 -2.0290 24.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6678 -0.5202 24.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5010 0.2692 24.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0511 -0.0919 24.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.2372 -0.5719 26.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4945 -0.1642 26.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2382 -0.5609 23.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2599 0.3526 23.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3648 -0.0412 22.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4593 -1.3541 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9484 -1.8857 21.3373 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4632 -2.2787 22.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3579 -1.8838 23.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6132 0.7757 26.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.056218 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2097 -1.7099 26.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4358 -1.4015 25.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2603 -1.1007 24.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8699 -2.4064 24.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7383 -3.2534 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0158 -2.1230 22.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6767 -3.4269 22.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2770 -4.1671 23.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5622 -1.2795 21.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8687 0.0926 21.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4843 0.8914 20.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7912 0.3246 19.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2606 1.4065 18.1643 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -1.0356 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8730 -1.8349 20.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6621 -4.9716 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.032488 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.5524 1.3036 27.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5119 0.9165 26.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5412 -0.5008 26.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6709 -0.8706 25.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2912 -0.3471 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0585 -0.3324 25.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4291 -0.8479 26.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4788 -0.0805 27.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1965 -0.6504 24.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2275 0.2886 24.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2890 0.0287 23.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3306 -1.1747 22.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7607 -1.5232 21.5944 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3247 -2.1241 22.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2629 -1.8635 23.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1459 0.8289 27.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 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0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.173348 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.3205 6.6157 27.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0782 6.5670 26.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0827 7.5114 26.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7603 7.3182 24.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8333 6.0973 24.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 8.6075 23.9411 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1552 9.7807 23.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5346 11.0063 23.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5886 8.3811 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2183 8.5889 22.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6760 8.4063 21.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5002 8.0159 19.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7658 7.7575 18.2478 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8633 7.8149 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4056 7.9993 21.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8887 11.2317 24.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.044610 + +$$$$ 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20.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 7.8338 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7898 7.3868 22.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3389 6.8927 23.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.015527 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.6552 2.9566 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4718 3.4399 17.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9554 4.7766 17.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7219 5.2506 15.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6452 4.4449 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2194 5.1384 15.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6724 6.1440 16.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7213 5.8521 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0 0 0 0 0 0 0 0 0 0 0 0 + 0.0236 -4.4935 43.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2649 -4.9402 41.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3271 -4.8765 40.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 -6.5330 37.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +COCC(C)C(CO)c1ccc(Br)cc1 + +> +0.000701 + +$$$$ +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 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-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 + 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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 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