55900171 -OEChem-04202404523D 47 49 0 0 0 0 0 0 0999 V2000 3.8671 1.1907 1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -2.0739 -0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 -1.9287 0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -0.3099 -0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -0.2183 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -0.2496 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.9653 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -0.9245 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -2.3558 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -2.3151 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 1.2433 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -3.0308 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -0.8798 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 0.0850 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -0.7278 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 1.0783 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 0.2556 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 -0.0118 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 1.9750 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8850 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3612 -0.0156 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 1.4710 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 1.8783 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 0.9287 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 2.4153 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 2.1441 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 0.4565 2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -2.9862 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -2.9148 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 0.7030 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 1.6994 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.6194 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 1.6358 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -4.1138 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 0.7898 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -0.7796 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 2.7522 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 0.8102 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 -0.9539 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 1.7122 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 2.5768 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3344 0.7181 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 3.3582 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9968 2.8786 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 0.6288 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 0.8031 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -0.6161 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 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 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 55900171 > 0.8 > 1 32 18 31 41 27 44 6 9 37 5 38 23 42 8 34 35 2 26 39 16 22 40 7 11 12 21 36 24 29 33 19 3 30 20 25 43 4 15 28 17 10 14 13 > 41 1 -0.36 10 -0.15 11 0.14 12 -0.15 13 0.54 14 0.09 15 0.54 16 0.08 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.37 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.14 7 0.12 8 0.12 9 -0.15 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 14 16 18 19 20 23 rings 6 17 21 22 24 25 26 rings 6 6 7 8 9 10 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0354F80B00000001 > 110.1206 > 40.597 > 10 15 18113339713366231033 10674148 151 18186804695668427528 11991303 11 16343694465728003477 12166972 35 12823294606734499914 12342043 65 12685630211098818528 12596602 18 16660360364162888129 12778500 126 18186792575122902418 13782708 43 9295287240200648701 14020679 6 17313388984262628089 14251764 18 17676207996334260477 14556957 393 16200167503124297121 14790565 3 18410576141473038141 14931854 50 17918004875627598960 14933364 13 18411141329183587493 15183329 4 15841554067721481829 15188451 53 11527957729522639068 19377110 9 16226045582999090749 20058555 10 18337108952497245781 20281389 69 18333732399210537325 21033648 29 18271516602562019136 21424621 283 18259706683743684507 21682296 61 8646770010809445421 221357 26 17060345115389377016 23081809 10 18261383468661330447 23559900 14 17989207096531077928 24771293 8 18264484156456638356 2748736 6 18335973199702882373 293599 30 18410857663747376991 3411729 13 18260547775526428971 3627633 1 17762059143921489463 3663271 9 17022902359011747321 3918712 181 18411130320977679985 4073 2 18041006162736312707 44249763 50 17916851530299226255 465052 167 8214140763754509362 5104073 3 18113052723124498811 5758199 1 18410579474990048075 59682541 35 18187660102851074073 59682541 52 16773804675666340476 > 528.08 20.82 2.73 1.29 12.43 0.98 0.82 -16.41 -1.16 1.11 -0.19 -2.57 -0.45 0.74 > 1146.24 > 286.5 > 2 5 10 $$$$