4147687 -OEChem-05241313353D 47 50 0 1 0 0 0 0 0999 V2000 -2.8503 5.5107 -0.9077 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -0.3498 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 1.1163 -0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -0.3763 0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.3256 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -1.7474 1.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7172 -1.7727 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.4364 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -2.7775 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -0.0278 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.2092 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -2.4455 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -4.0542 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 1.6070 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.8871 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 1.2174 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -3.3934 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -5.0023 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -4.6717 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -0.5026 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 1.6018 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0306 0.7419 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 1.8736 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 2.6476 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 3.1947 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 3.9687 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 4.2422 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 0.1880 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -1.8942 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.6013 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -1.7752 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -1.4673 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -4.3229 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 -1.8607 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.9057 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -3.1379 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -5.9979 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -5.4103 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -1.2182 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 2.5723 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 1.0640 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 2.4443 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 3.4080 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 4.7844 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4058 0.0018 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2902 0.6488 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -0.7379 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 4147687 > 0.8 > 2 17 11 6 15 12 9 3 13 8 18 7 14 16 4 5 10 1 > 41 1 -0.19 10 0.09 11 0.54 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.51 6 0.44 7 0.06 8 0.3 9 -0.14 > 5.6 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 4 5 6 7 8 rings 6 10 15 16 20 21 22 rings 6 14 23 24 25 26 27 rings 6 9 12 13 17 18 19 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003F49E700000002 > 94.6257 > 35.524 > 10411042 1 17978234086171162674 10937287 8 18193831544371813872 11045515 52 17976815716255428623 11101153 10 17905332076520914060 11477941 20 18123757719094218148 11513181 2 18196370308494411734 11578080 2 17201354319901657075 11763715 3 17975429215102546102 12107183 9 17898844653026579610 12788726 201 18337374028861422395 13690498 29 18197238021217341854 140371 6 17185594061920454802 14251757 5 18340477967281815103 14294032 229 18412546488090967033 14508225 48 17980473778566660991 14713325 29 18342461486400962102 14856354 85 16588894299170141744 14910302 57 17843994574291703462 15131766 46 15287925898756163550 15439362 3 17545036005168132264 15463212 79 18336538344015242434 15876981 60 18191030203988634484 16087824 20 18410014360779759475 16628084 112 18411132528902242783 1813 80 17481163609558505727 20101258 96 18121790679289721538 20775438 99 17408194452130686525 21033648 144 18272931665759324672 21120745 212 18123764302651140189 21304303 282 17980722070441244447 21703447 108 17981593077709715176 21860390 5 17185585820215804197 23929065 36 18196064829309448136 24771750 20 17833290634984301814 25019877 29 17773902886112857271 255183 313 18198364964526840067 26353 1 17694762413687449311 3610482 184 17969807313829586556 376196 1 17827638045890508697 38695281 34 18050564049949435810 5080951 261 17846486067793438254 5219985 13 18193277394954562324 57527358 35 15505151798614308423 6700243 42 17697078986240341572 9981440 41 18192988215038482617 > 547.25 10.3 7.3 1.39 27.71 0.69 -0.26 3.23 -2.37 -14.1 -2.4 -1.2 -0.39 -0.93 > 1204.154 > 296.9 > 2 5 10 $$$$