20536755 -OEChem-05092402363D 44 47 0 0 0 0 0 0 0999 V2000 3.1357 3.5119 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -3.5112 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 2.6671 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -2.6677 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.4452 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -1.4450 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 0.6729 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -0.6729 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 1.4136 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 2.2186 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -1.4132 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -2.2183 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 1.4407 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -1.4412 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 2.8387 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 3.6084 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 -2.8381 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -3.6080 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.6951 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -0.6957 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 1.3933 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -1.3938 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 0.6957 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -0.6963 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 0.9289 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 0.8531 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 1.7002 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 2.3006 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -0.9286 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -0.8525 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -1.6997 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.3005 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 2.8256 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 3.4072 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 4.1901 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 4.1595 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -2.8249 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -3.4068 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -4.1899 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -4.1590 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 2.4792 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -2.4797 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7808 1.2385 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 -1.2391 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 20536755 > 0.8 > 1 3 2 > 28 1 -0.56 10 0.37 11 0.37 12 0.37 13 0.47 14 0.47 15 0.28 16 0.28 17 0.28 18 0.28 19 0.09 2 -0.56 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.84 7 0.11 8 0.11 9 0.37 > 4.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 1 5 9 10 15 16 rings 6 19 20 21 22 23 24 rings 6 2 6 11 12 17 18 rings 6 7 8 13 14 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01395DB300000001 > 82.4054 > 50.771 > 10319926 262 17264110153724394120 10411042 1 18123471579424340247 10967382 1 18411419557275714029 1100329 8 17908148681281362817 11578080 2 17169252763863565446 11582403 64 16196743752927834496 11963148 33 17901943377189285515 12173636 292 17906732853606505781 12403259 226 18190738635870120661 12553582 1 17979649939525399039 12644460 14 18336840740083425233 12730499 353 18267033919726079795 12788726 201 17613445441395686226 13140716 1 18266171927915373274 13149001 5 17683497586221964581 133893 2 18263103061897375865 13681431 1 18338244747675733850 138480 1 18339361851146597775 14022347 108 17834409925110730611 14223421 5 18336831995667296643 14790565 3 18049446138534843737 14955137 171 18341889684899310146 15042514 8 17184750736792314810 17980427 23 18056731343703055734 1813 80 18193557757418542906 19591789 44 18123472940807088550 20028762 73 17190675992286633231 20567600 347 18118122699925148738 20600515 1 17909827631056834296 20905425 154 18340775866097336684 21033648 29 17342630315947293243 21524375 3 18194968667297323844 2334 1 17978793741936642068 23366157 5 18187366527669536751 23419403 2 17825076308351666926 23557571 272 17837773331475646022 23559900 14 18339919329617840531 2748010 2 18408886239815161671 3091708 16 9288054656707594066 350125 39 18408887300403669005 394222 165 18115864290389105432 43471831 8 18193554690927515897 4409770 3 16961808824063473812 458136 41 18266192780029457705 5104073 3 18410019828156550635 6138700 20 18410020931894592948 7364860 26 18412544314515482112 81228 2 17547583578041631378 90316 7 17759234094526349402 9709674 26 18409449181126440059 9841814 1 18188206494476720875 9981440 41 18121213444364465401 > 460.47 7.05 4.97 1.05 8.43 0 0 0 0 -6.78 0 -1.01 0 -0.48 > 1004.063 > 247.6 > 2 5 10 $$$$