53362035 -OEChem-04262402203D 50 53 0 1 0 0 0 0 0999 V2000 -1.7473 -5.7422 2.2250 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 2.3732 0.3562 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 2.7967 1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 1.4768 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 2.7323 1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 0.1400 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 0.7366 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 3.8063 -0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -1.1609 -1.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6326 -1.1686 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 0.0200 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -2.2691 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.6585 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.3217 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -2.0567 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -3.5167 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.3221 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 1.5228 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 1.4282 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -0.4957 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.7138 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.0919 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -4.5519 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.8496 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 2.0505 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -4.3395 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 1.7174 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.2063 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 0.9000 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 3.0331 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -1.2342 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -2.0937 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -0.9611 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 -1.1213 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -3.6944 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -0.3371 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.7985 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 2.0774 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -1.3615 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 0.5810 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 2.7250 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -2.9130 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -5.5181 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 -0.8420 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 1.0664 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 3.8433 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 4.6997 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 3.9296 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 3.2474 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 2.2130 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 53362035 > 0.8 > 3 26 20 28 30 9 21 2 14 25 22 10 23 24 29 15 17 6 7 18 31 27 16 5 4 13 19 8 11 12 1 > 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 032E3D7300000003 > 91.0842 > 50.765 > 10074138 170 18188775079538160155 11991303 11 18187375340969367734 12342043 65 11819267846392091524 12597179 24 18336839597416954351 12788726 201 18122605400263541731 12977781 61 17774181061726939550 13140716 1 18262801731540310135 13540713 4 18129394842500907958 13692114 37 18409456916373226055 13955234 65 17975985254685748443 14565420 104 18339646620912110769 15142526 21 18342459197146158049 15338160 23 18122063375823075940 15347590 135 18271259248765514153 15357212 105 18119548754345179124 15927050 60 18410013204337025494 16114785 44 18339359793979401219 17913733 40 18265913375511476545 18393751 57 18334296457398097941 20197701 30 18410013200130682967 21033648 29 18187916245367608564 21049683 118 18267563793476907394 21424621 283 18412824663995061557 21792938 324 17762903569267483275 21796203 349 17041230956308046691 22224240 67 18408887317883958853 23845131 108 18335704897370016195 244849 19 17986420878084636870 3380486 145 17262991962486586487 376196 1 18201715103009569710 4058900 60 18266469697808652849 4073 2 18339076108148853048 4258327 124 17896892138891980572 4340502 62 18263938661286581133 4408954 87 18197245666576471779 5104073 3 18265037198479033856 563151 248 17822279189836786930 57634706 306 18339627997544265773 59755656 520 18408039593843852974 6371380 46 18339648820315219974 6695519 79 18194144961938294809 6697151 62 17036956042192382023 7288768 16 18411695495702119757 79837 15 18408891745531004195 9658208 31 18336840731572930158 9896288 288 18191863642762110194 9981440 41 18059284461659142710 > 594.63 13.7 6.56 1.69 12.55 9.9 -0.4 -20.46 -4.14 -8.82 -4.18 0.07 0.92 2.63 > 1276.415 > 337.1 > 2 5 10 $$$$