49786275 -OEChem-04202400163D 44 47 0 0 0 0 0 0 0999 V2000 -5.6308 2.0958 -2.0567 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 3.2162 -0.1933 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1362 1.6803 -0.5518 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -0.0251 0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 -3.2955 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -1.8265 1.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 2.4434 1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -0.8833 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -1.1217 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 0.4410 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -2.3183 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.9056 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -1.9398 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.9154 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 1.2201 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -3.3209 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -2.5197 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -0.9241 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -3.1208 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 0.4073 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.3145 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 0.9578 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 1.5142 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.3483 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -0.3735 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 1.7039 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.9640 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 2.2723 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 2.7091 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -1.7684 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 -1.7940 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.9578 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 1.8517 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -4.2820 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.9196 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -1.2136 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 0.7227 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 -2.3480 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 1.1638 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 2.3802 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6398 -0.6869 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 1.5081 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 2.5144 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 3.3039 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 26 1 0 0 0 0 7 29 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 26 2 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 49786275 > 0.8 > 1 32 14 39 5 41 44 35 23 10 26 30 27 45 34 22 36 18 13 25 48 4 17 2 11 46 16 33 20 42 38 28 9 31 37 7 47 3 43 29 15 19 8 6 21 40 12 24 > 41 1 -0.34 10 -0.05 11 0.09 12 -0.15 13 0.44 14 -0.01 15 0.05 16 -0.15 17 0.54 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 1.16 28 -0.15 29 0.16 3 -0.34 30 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.73 7 -0.62 9 0.14 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 4 8 9 10 14 rings 6 18 20 21 22 24 25 rings 6 7 15 23 26 28 29 rings 6 8 9 11 12 16 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7ADA300000001 > 65.8855 > 40.7 > 105312 117 18338797935089597446 10675989 125 18266464200345050578 10928967 22 10519983729924175893 11135926 11 18201732738224531656 117089 54 10807638039635515501 11720765 8 17760078519388591279 12403259 415 18262533515396492403 12422481 6 17894632595504967764 12633257 1 15791740706579082463 13540713 4 18264791937596561259 14251764 30 10735877278922972537 14790565 3 18049730917042563940 14848178 96 18411424972923766267 14904385 31 18259700094853052380 14931854 50 17846785108859225313 14950920 106 11530770288724426213 15510800 12 12318862870516610085 16120349 189 18334573581134373548 17980427 26 18188756271840103375 18608769 82 18338523070732447339 19053607 189 18411410705090492696 21033648 144 18341624728182684171 21033648 29 17895205376622770011 21196832 93 11455884806651908340 21279426 13 18059031578780680190 21585481 104 16271381707683415641 22121540 332 18262238807741062108 22393880 68 17560520737002625318 23559900 14 18200033910923935802 25025965 108 15260930449449633028 2748736 6 18408315601206187932 2838139 119 18338510954001424808 3388396 114 17989490692842611249 376196 1 18335144133597562579 3862424 121 13541603436201048613 4112364 45 17968086478778209187 4330586 98 13829557830407255196 5372103 7 17677587836578229629 563151 97 18269267040548374590 56633871 153 8357960175045706001 59521270 166 18266469892569895908 6086070 43 17489304248401788890 6327066 14 18410008870555930060 7288768 16 18187643635018552579 9981440 41 18261396684581857691 > 553.28 17.29 4.22 1.39 4.73 1.45 0.04 -20.95 -3.63 -1.22 -1.13 0.44 -0.23 2.55 > 1233.522 > 296 > 2 5 10 $$$$