2999413 -OEChem-04192421583D 49 50 0 1 0 0 0 0 0999 V2000 -5.2463 -0.9251 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 1.7156 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 1.1879 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.3593 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.7967 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -0.6177 -0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3022 -1.8068 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 0.7208 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -2.2086 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 1.1952 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -3.2220 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.5788 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -2.5848 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 2.5903 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5900 -1.8942 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.0982 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 3.9946 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 0.3059 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 1.1129 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.7891 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.9967 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1030 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 0.2883 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -0.5097 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -1.6030 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.6763 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.6516 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 1.4801 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -2.6654 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.3320 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.4718 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 1.2482 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -3.9827 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -3.7469 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 2.9042 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 3.2974 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.8777 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -3.3761 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 2.2474 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.6484 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -1.2584 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 4.0004 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 4.3481 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 4.7042 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 -0.1901 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -2.8768 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 0.8190 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.6471 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -1.1669 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 M END > 2999413 > 0.6 > 1 6 14 27 9 16 11 26 8 2 22 5 20 28 18 17 29 3 24 19 21 13 15 7 23 4 25 12 10 > 20 1 -0.68 14 0.28 15 0.14 16 -0.14 18 0.09 19 0.63 2 -0.43 20 -0.15 21 0.08 22 0.08 23 -0.15 3 -0.57 4 -0.53 45 0.4 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 6 0.28 > 2.2 > 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 donor 1 5 donor 6 16 18 20 21 22 23 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 25 > 002DC47500000001 > 51.6521 > 30.446 > 104564 63 18340206271993051459 10498660 4 18187631549186102207 10577160 183 17606693423048979742 10616163 171 18266175029013727061 10759866 29 17750229218859711762 108634 29 18411143511243732574 1100329 8 17185877190433830119 11578080 2 17058915861662947194 116883 192 18412832382636582198 12011746 2 18335696144590423807 12054548 360 18337387261554875763 12156800 1 11695045847065978403 12553582 1 18337941355723699521 12788726 201 18339079272527017530 12954195 1 18196384628153038830 13402501 40 18410292523613913767 13533116 47 17911794988931237615 13941206 138 17823424798885047762 14178342 30 17618481208803059632 14251740 79 18268155262187636390 14251745 187 18265888240930317283 14251751 93 18337386020182837502 14251757 17 18340208496912958262 14251757 5 18336274478600052878 14289585 56 17025448677686211638 14363568 33 17831602116089395611 14790565 3 18338242566191680045 14931854 50 18192983829844991199 15081414 286 18267592488269592273 15210252 30 18041841838786063412 17093844 170 18338788043621724272 17357779 13 18338788026679147463 19591789 44 18410009931708134251 20775438 99 17121094438368206175 21141583 151 18411697703262438637 21634736 98 18410570674064001468 221357 26 18411697699342485711 221490 88 18411139126039522364 22393880 68 18190738627232927852 22907989 373 17973200346140242700 23379529 103 18202007594804787190 23419403 2 17703496796872386008 23559900 14 18341611543049219120 23566358 2 18411982468764321124 238 59 17976219553578124023 2871803 45 18335692832737868381 3014063 31 18410290320121227783 6287921 2 17544481216121896507 > 443.98 8.13 4.23 1.13 0.08 1.63 0.2 -3.4 -2.74 -1.52 0.36 0 0.19 0.73 > 910.639 > 254.2 > 2 5 10 $$$$