16015828 -OEChem-04252421163D 40 42 0 0 0 0 0 0 0999 V2000 3.0384 -1.5925 0.2740 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 1.7091 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -0.5048 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.9357 -0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 0.0537 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 -0.9954 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -0.5950 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 1.2388 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 0.5272 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -0.4197 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.2537 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 0.8093 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.5676 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 0.8929 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -1.4838 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.1669 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 -0.6826 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.6560 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -1.1217 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 1.5860 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 -0.1810 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 1.1558 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 -1.9151 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 -1.2769 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -0.6040 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 -1.5128 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 0.0921 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1987 -0.8554 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 1.7058 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8726 0.9226 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6757 2.0115 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -1.4411 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 1.7411 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.5293 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 1.8620 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -2.4080 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -2.1637 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 2.6327 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 -0.5000 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 1.8731 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 16015828 > 0.6 > 2 3 1 4 > 28 1 -0.08 10 0.12 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.55 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.06 9 0.57 > 4 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 4 5 6 7 8 hydrophobe 5 1 4 16 17 18 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F461D400000002 > 66.2621 > 35.593 > 10 15 18113614630028393312 10595046 47 18341892965958866403 10906281 52 18200892732636470191 11089746 13 18131349734618255552 11315181 36 18333170583845802913 12091667 2 18272651251712765295 12107183 9 17618222806785879904 12166972 35 18411702105699661768 12236239 1 18411418405791916547 125118 31 18113901546027340572 12516196 113 17418373601409299840 12596602 18 17894631456916615201 12788726 201 17632301124897027040 13167372 99 18411983516425488064 13533116 47 18059856126243762050 13785724 45 17618783557585332698 14251732 16 18261114105644953219 14251764 18 18411136947995055598 14251764 46 18335419067343361938 14856354 85 16415197910532658549 14933364 13 18408044008943586753 15048467 5 18411699889374535476 15183329 4 18272650151420467830 15419008 47 16660637462525746605 15716309 27 18341895182314971979 15849732 13 18040716982608884879 20281389 69 18333729117861181180 21150785 3 17561360712256506901 21236236 1 18340206293874440041 21267235 1 18410016503598927838 21315763 28 18410009931401984266 21792934 111 18340754963013889576 220451 1 17060619992747701255 22224240 67 15502375646858435185 22956985 138 12903199329988689832 23081809 10 18273210881276834055 23402539 116 18131345319328493997 23522609 53 17915766299575626737 23536379 177 18408886226249842872 23559900 14 18270674393407958441 23622692 88 16081091493189306558 255183 451 17984427331072064838 29717793 49 17989210339621744126 3004659 81 18409731747261687930 335352 9 18410294718864279278 34797466 226 16845578647450040368 350125 39 18411981355883014168 3545911 37 18409449189578750302 397830 11 16299250057864851249 4073 2 17895481431319338770 4325135 7 18201716258941256629 4340502 62 17095242510221195842 4463277 17 18410855464428410353 474229 33 18412827975915688407 5104073 3 18263088717207287035 542803 24 17989487424435009142 59682541 35 18339085986288882363 59755656 215 18411986828293718358 59755656 520 18040992964475943563 9996256 80 18413668019630999495 > 440.77 20.04 1.61 0.78 4.88 0 -0.06 -3.35 0.33 -0.45 0.04 0.84 0.12 -0.47 > 945.063 > 245.9 > 2 5 10 $$$$