71652 -OEChem-04182405143D 43 44 0 1 0 0 0 0 0999 V2000 3.7132 -2.8281 0.3174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 1.9313 -0.0527 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 0.2100 -0.0068 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.7540 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 2.4721 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 1.5897 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.8512 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 1.1203 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -1.0690 0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 0.1156 -1.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.6665 -0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1022 -0.0665 0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6196 0.2902 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9535 -0.2600 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -1.1272 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.7366 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 0.6955 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 0.5713 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4157 -1.5504 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.8548 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -1.7661 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -0.1864 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -1.4966 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -1.5715 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 0.2464 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 1.2146 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 1.0386 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -2.0296 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.4977 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -0.4197 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -1.8130 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -1.6754 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 -0.2915 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 1.2318 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -0.1751 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 1.3721 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3683 -1.8674 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -2.3644 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 -1.4230 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 1.8826 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -2.7966 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 0.9942 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.6740 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 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 18 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 M END > 71652 > 0.8 > 2 18 1 39 30 40 7 37 26 24 15 19 11 5 8 14 32 16 6 28 20 29 25 10 38 12 27 34 9 35 17 21 4 23 31 36 3 22 13 33 > 23 1 -0.18 10 -0.98 12 0.72 16 0.1 18 -0.01 2 1.45 20 -0.15 21 -0.15 22 -0.01 23 0.18 27 0.42 28 0.4 3 1.45 4 -0.65 40 0.15 41 0.15 42 0.42 43 0.42 5 -0.65 6 -0.65 7 -0.65 8 -0.91 9 -0.87 > 4.6 > 13 1 10 donor 1 15 hydrophobe 1 17 hydrophobe 1 19 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 6 16 18 20 21 22 23 rings 6 2 8 9 12 16 18 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 000117E400000002 > 37.9415 > 66.051 > 10090160 65 18113335301965702730 10673678 19 17242472713490848516 10906281 52 18263383458778876587 11963148 33 18334569174620565866 12107183 9 17624142602954141731 12166972 35 17312824862194435782 12236239 1 18131070441922768067 12516196 113 18343300383739416721 12553582 1 18271229582661248887 12596602 18 17704077308831048987 12788726 201 18059018271922191777 13140716 1 18193554687181123154 13533116 47 17458898237630200618 13544653 18 18261678090743417501 13862211 1 18407758131672851106 13899415 154 18272376411669593817 14170010 4 18337950194829730817 14347332 77 18195810665940556166 14787075 74 18407478868514484355 14790565 3 18413111640951089297 15196674 1 18337107852541824033 15537594 2 18343579655335043079 15927050 60 17621880216114889828 17349148 13 18114176411571030610 17492 89 18121212083113929570 1813 80 18337684035242194077 18785283 64 17606132911602559605 200 152 18412539899099217307 20612939 158 18188212117016347949 20645477 70 18335699395279747514 21267235 1 18411423903403095287 21641784 216 17895769404075341988 22950370 63 18412263913497191595 23402539 116 18411412912534188759 23557571 272 18272375226516868620 23559900 14 18337667645583954952 23622692 88 17703788146205769517 25147074 1 18192440671533353306 2871803 45 18334575711865484842 3004659 81 18113897126843420874 312423 11 18193001422236899530 314194 84 18413384354690758439 34797466 226 16271934873442542064 34934 24 18410568530891606122 350125 39 18337954464185270762 4340502 62 16588022415928784434 4463277 17 18411698786079597837 46194498 28 17240762930102298135 5104073 3 18338513015274523712 5283173 99 17605263000236253605 5486654 2 18410014372983730886 59755656 215 18334017160133174182 7164475 11 18264489477720098876 7495541 125 16443353121368895037 > 444.48 13.31 2.39 1.09 6.58 0.3 0.2 -3.98 0.1 -1.31 -0.12 0.36 0.19 -0.78 > 890.018 > 264.3 > 2 5 10 $$$$