4550521 -OEChem-04192421243D 40 42 0 0 0 0 0 0 0999 V2000 -4.6583 -3.5989 0.1059 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.9588 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 0.0471 -2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 1.6066 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -0.5337 1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -0.1348 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -0.3071 1.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 -0.2490 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -0.0892 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 -0.4124 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -0.2627 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -0.0256 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -0.3866 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 0.6993 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -1.6937 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 0.5297 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 0.1445 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -0.0834 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -1.8632 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -0.7515 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 0.2553 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 0.0276 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7656 0.1969 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 2.7239 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 2.2019 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -0.1509 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -0.3636 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -2.5614 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 0.2011 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 -0.2137 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.8739 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 0.3872 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.0177 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8480 0.2833 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 3.4068 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 3.3259 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 2.0933 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2311 3.0552 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 1.4859 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 2.5601 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 3 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 4550521 > 0.8 > 1 2 3 > 34 1 -0.11 10 0.03 11 -0.18 12 0.12 13 0.62 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.57 6 -0.18 7 -0.43 8 0.03 9 0.62 > 4.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 7 8 9 13 rings 6 10 14 15 16 19 20 rings 6 12 17 18 21 22 23 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00456F7900000001 > 101.2022 > 45.677 > 10366900 7 17703217430788102497 10411042 1 18122907805655012055 10595046 47 18261110816127324174 10912923 1 17894909655086421006 11315181 36 18186800322162690223 11545043 162 18201717400806841515 12107183 9 17686330972189239314 12166972 35 17531247322028434268 12236239 1 17967251992412844932 12403259 415 17489585688791797136 12596602 18 18333728048735915696 12616971 3 17240206533889161918 13583140 156 17989198252972180966 13631057 29 18261107538988669523 13782708 43 17775003552222088710 13862211 1 16225755333910674562 14844126 61 18337391656040442067 14849402 71 17677344942924129604 14856354 85 18337958986026789087 15788980 27 17418091040264597630 16988056 13 15380485565962957357 17349148 13 17385443232821517274 17844677 252 18342459300388780224 17980427 23 17967540094249878358 18927931 339 18342176717469185175 19489759 90 18411700989329145138 200 152 16805317816720866823 21033648 29 17274808156663129568 21033650 10 18119836654571098780 21150785 3 12175608599596441464 21424621 283 17914625964805675217 21792961 116 17489597732143826446 220451 1 17967532363846944890 2297311 6 18343590667440837407 2303208 19 17632307795572308390 23081809 10 17749107820589927854 23402539 116 18334292088930385702 23522609 53 17605014588281745780 23536379 177 18410575081064599778 23557571 272 18273223005610678381 23559900 14 18128836165127492342 23569914 152 14686413516753925452 24771293 8 17604149341946242164 34797466 226 18200885079727383596 5104073 3 18340487879897581417 5265222 85 18128541664359134270 542803 24 18040716965776940918 59755656 520 16877664565210858267 7495541 125 18270399515959722760 9849439 229 17693942891084039105 > 486.99 15.59 2.36 1.38 16.25 0.5 0.01 -0.09 -0.73 -6.86 -0.25 1.45 0.01 -0.11 > 1046.268 > 275.7 > 2 5 10 $$$$