72676419 -OEChem-04192417573D 65 68 0 1 0 0 0 0 0999 V2000 -2.1840 -4.8290 2.0952 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 0.8028 -0.5736 S 0 0 2 0 0 0 0 0 0 0 0 0 5.1213 1.6772 -1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -2.8989 -0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.5083 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 0.8191 -0.2384 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9231 1.4737 -0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 0.2140 -0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -0.3725 -0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8236 0.1704 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 2.0115 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 2.0272 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 1.5586 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 2.2170 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 1.0328 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2908 0.8392 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 0.0945 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -1.3902 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 1.6585 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 -0.4654 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 2.2975 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 1.5723 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -2.2199 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 2.2657 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 1.1885 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 3.1701 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 1.2950 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -1.8993 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.5539 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -2.6318 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -3.9408 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -4.0187 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -4.6733 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -0.7825 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 2.9551 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 2.4435 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 2.8008 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 2.9152 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 2.6139 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 0.4869 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1620 1.5758 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1534 0.9149 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 0.3004 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 -0.8336 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6929 -0.1796 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -2.1032 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -0.9351 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 3.3798 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 0.4660 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 -1.6652 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 -2.9812 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 1.6832 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 0.1067 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 1.4095 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 3.7085 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 3.5736 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 3.4549 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 1.6772 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 1.7435 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 0.2234 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -1.9847 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -2.1416 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -3.4536 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -4.5887 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -5.7545 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 72676419 > 1 > 1 50 58 8 54 26 9 36 55 30 17 25 33 29 45 6 47 16 20 10 18 43 11 56 49 32 2 53 3 31 22 46 57 7 28 52 14 44 5 59 23 42 4 24 15 40 27 51 35 12 34 19 41 13 21 60 37 39 48 38 > 31 1 -0.11 10 -0.14 11 0.3 12 0.41 13 -0.14 19 0.19 2 0.37 20 0.31 21 -0.15 22 0.4 23 0.28 24 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 4 -0.68 48 0.15 49 0.37 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.73 8 -0.62 9 0.41 > 9.6 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 25 26 27 hydrophobe 5 11 14 15 16 17 rings 5 6 9 10 12 13 rings 6 28 29 30 31 32 33 rings 6 8 10 13 20 21 22 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0454F44300000001 > 102.6775 > 55.902 > 10074138 170 18192134100498353667 102385 1 17691120857046902381 10906281 52 18341613771430429372 11115154 58 17338400787047523871 11136131 41 18261665966109692619 11578080 2 17559380560602996330 11719270 70 18336823100990642693 11991303 11 18113620135622455775 12202916 173 18040720303694479075 12440605 4 17687474872199284409 12553582 1 17832989725935015950 12788726 201 18193251191201067723 13140716 1 18122054308962250824 13383668 362 18336817620713081138 13540713 5 17753330057026341044 13692114 37 18270111448271568191 13782708 43 13334721428262500136 14068700 686 18263924337539773829 14178342 30 18264479745714336342 14725015 67 18047186350313628858 14790565 3 18412824660021601005 15475509 84 17684940480965044835 15927050 60 18413385449585880326 16112460 7 18343023250805720657 16994733 274 16056880213149944897 19301679 30 17543911668703115442 21033648 29 17773297132615786288 21197605 99 18412267238160997199 21781051 124 18188507821314194280 22149856 69 18266478542138151121 22224240 67 18413671314604391817 22956985 138 17682112180164857731 23559900 14 17689991242229946205 3178227 256 18195249906030052714 4093350 32 16917349204412402764 4340502 62 18412824672848733876 5104073 3 18266178318906734249 6669772 16 18342738477305066230 6691757 9 18195781112275587864 9658208 31 18343304794866144916 > 656.37 14.1 6.04 1.49 5.21 8.25 0.45 -14.36 4.56 3.39 0.65 -0.36 0.77 1.39 > 1376.32 > 378.1 > 2 5 10 $$$$