59444409 -OEChem-12282220053D 47 49 0 1 0 0 0 0 0999 V2000 0.1113 -1.9979 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 2.7834 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 0.5775 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5474 -1.8750 -0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9670 -0.7197 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 0.8579 0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1461 -1.6891 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -0.3328 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 0.4169 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -3.2021 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -0.8552 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 1.2180 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 1.5291 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -1.0100 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 2.4149 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.1025 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 1.3704 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 0.5094 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -0.0644 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 0.0515 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -0.0854 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 1.3892 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -0.8643 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -0.6767 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 1.7216 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.8565 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -2.4667 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -0.3525 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.2047 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -3.3816 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -4.0448 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 -3.2186 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -1.9996 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 2.1893 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 3.2541 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 2.7541 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 2.2362 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 0.8083 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.3340 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 0.6856 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.0367 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 3.4204 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 1.0193 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 -0.7215 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 0.6979 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6758 -1.0575 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 0.0000 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 59444409 > 0.6 > 1 8 11 10 9 13 5 4 6 12 7 3 2 > 20 1 -0.36 11 0.08 12 -0.28 13 0.08 14 -0.15 15 0.14 16 -0.14 17 -0.15 18 -0.3 19 0.14 2 -0.53 3 0.14 33 0.15 37 0.15 38 0.15 39 0.15 4 0.28 42 0.45 6 0.14 9 -0.14 > 4 > 6 1 1 acceptor 1 2 donor 1 21 hydrophobe 6 1 3 4 5 9 11 rings 6 3 4 5 6 7 8 rings 6 9 11 13 14 16 17 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 038B0CB900000001 > 63.3649 > 32.046 > 10165383 225 18202003269767159120 10382601 240 18410012139142015506 10493431 412 18268711791069933177 10948715 1 18338227275917500704 11796584 16 15936406754712823643 11961588 58 12967118436939674082 12035758 1 18270948048125319242 12553582 1 18334581256879176559 12592029 89 18410569574969319714 12596602 18 17774734121277480027 12633257 1 18200574978150028243 12644460 14 18413109437532769762 13140716 1 18048037660208114073 13540713 4 18192704540742948085 13583140 156 17024284436189585309 13955234 65 18343305833905716010 14178342 30 18269554004456086527 14223421 5 18263634070310801172 14252887 29 18334864900561144307 14739800 52 16917061136117496475 14787075 74 17531524411864524113 14790565 3 18122068864395940349 14863182 85 18334586753767714318 14955137 171 18263658409816770413 15209294 21 17988926695412378649 15475509 84 17628086598513376105 16945 1 18196356049102943686 18785283 64 18411698760505109354 19784866 170 18409731793673047373 19784866 240 14923939020794428833 19862831 5 10159696906680019617 20739085 24 18266479632600492085 21041028 32 17701254724953936384 21452121 103 18340767052966590427 21524375 3 18269540784562209850 22182313 1 18262511477792365157 22224240 67 18271238434351527673 23557571 272 16226313833961323653 23559900 14 18193550069426713238 25222932 49 17604149354335252427 2748010 2 18191860133166609325 31174 14 18342456985137617847 350125 39 18269278967313144468 427121 178 18272088326843592690 4340502 62 18131073761763819435 44154327 71 18335415824522156564 458136 41 18343865528326213118 465052 167 17822010938463038760 484985 159 14355578190523071280 5104073 3 18264496096739501777 58807428 26 18339068385038298650 633830 44 17274250785608961912 6442390 28 18129097999271712902 7364860 26 18271239418305356742 > 420.43 9.03 2.59 1.33 13.05 0.68 0.36 -2.04 4.48 -2.6 -0.84 -0.19 0.08 0.51 > 897.848 > 233.5 > 2 5 10 $$$$