54056467 -OEChem-04232416473D 40 43 0 0 0 0 0 0 0999 V2000 -3.6829 -2.3330 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 -0.3536 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -0.1159 -0.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -0.1786 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 0.2570 -2.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 2.7078 0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 0.4651 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.7752 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.4031 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 1.4752 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -0.1973 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.8108 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.0920 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.1667 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 2.0444 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.1017 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 -0.8175 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.2068 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -0.4111 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 2.9663 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -1.0262 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 -0.8270 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 -3.2982 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2440 -0.0984 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -1.0932 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -1.6167 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 1.9305 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 2.3287 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -0.9725 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.4663 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -0.2595 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 3.9745 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -1.3492 3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -0.9968 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.4835 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -2.9626 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 -4.2324 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -0.3535 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 -0.7172 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2077 0.9609 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 54056467 > 0.8 > 1 31 27 26 30 7 11 28 15 10 25 12 8 32 9 24 17 18 23 13 6 16 2 29 14 5 20 21 3 19 22 4 > 32 1 -0.36 10 0.31 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.66 5 -0.71 6 -0.62 8 0.1 9 -0.15 > 4 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 5 9 11 18 rings 6 6 7 8 10 15 20 rings 6 7 10 12 13 14 16 rings 6 9 11 17 19 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0338D61300000001 > 92.1145 > 45.8 > 10 15 17560786750782587362 10319926 262 17986664867203634642 11370993 144 16199883764520075966 11578080 2 17896577597004561292 11796584 16 18187086173785363687 12236239 1 18040437659663860108 12553582 1 18341341049818704567 12596602 18 18333729144147423424 12616971 3 17676492735122132254 12788726 201 18336275552125319857 13140716 1 18271249434258605897 13533116 47 17967811618399254554 13583140 156 17842532108331810896 13782708 43 16988011487913439894 13862211 1 18341893000619285247 14081887 123 18130224844060467048 14251752 14 17676760994890668301 14386348 63 17418096498946478222 15183329 4 16298379124728416573 15188451 53 18261663780276423394 17138139 8 17896598582130152538 17349148 13 17822294561466612346 17857418 61 18187361034501486146 18222031 100 18131353020421373805 200 152 17240765060437854556 20511986 3 17895463761406930096 21033648 29 16558742369614654498 21065201 7 18200886054552922110 21133410 230 10360500577727066935 21728266 224 18408034109138979994 22079108 93 15051722101726741356 23366157 5 18046629185655132389 23536379 177 16805322176355252437 23557571 272 17988651744216885228 23559900 14 18271529800606467181 2838139 119 13972577707738727875 3004659 81 18186804681881692798 3009799 131 18271794693563780765 314173 85 18131920364210617769 335352 9 18413108377767610949 3383291 50 18201440324789920991 339767 52 18410571790470915079 3411729 13 18057034934026043400 3882209 13 16837375366413930591 439807 62 17531819077382562187 495365 180 14346076468907927812 5104073 3 18200039585234142899 602551 16 18272369767887982074 67856867 119 18188776170903062356 8863177 126 17900274292947313891 > 462.25 13.53 2.49 1.43 2.27 0.1 -0.21 -6.16 0.77 -3.22 0.78 2.28 -0.12 -1.25 > 1028.126 > 248.4 > 2 5 10 $$$$