69926738 -OEChem-04232408553D 51 54 0 1 0 0 0 0 0999 V2000 -3.8347 -2.2182 0.5564 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 1.4060 -1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 0.0720 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 0.0276 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6801 2.3066 -0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 -0.1010 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 0.5884 -0.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6838 0.4754 1.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1184 -1.4895 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.7461 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -1.3296 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 0.9108 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.7691 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 0.4921 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.1728 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.2190 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -0.7507 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -0.8429 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 -1.3747 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -1.4207 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -0.8662 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 0.2824 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 -0.9611 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 1.3360 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 0.0926 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 1.2413 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -0.1835 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 1.6457 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -0.2959 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -2.0080 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -2.1084 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 1.7303 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 0.2598 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 -1.6488 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -2.0005 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 1.9648 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 0.6438 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 2.6354 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.6801 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 1.9804 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.7993 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.2206 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -0.7102 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -0.8730 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -1.8135 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 0.3760 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 -1.8485 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 2.2253 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 0.0067 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 3.1400 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4093 2.2386 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > 69926738 > 0.8 > 5 16 4 9 8 13 10 17 15 14 11 22 7 1 6 25 12 2 24 3 21 26 19 20 23 18 > 33 1 -0.2 11 0.27 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 3 -0.81 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.4 7 0.3 8 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 3 6 7 8 9 10 11 12 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042AFF5200000005 > 80.4601 > 40.596 > 10554248 39 15913336809669917648 10674148 151 17967253083898988866 10906281 52 17531540853052379170 11089746 13 18060137647931862987 11101153 10 13039184827361535187 11315181 36 18040436633794527871 11719270 70 14692575402973849508 11724838 91 11599998852361175242 11991303 11 15841260549841194653 12166972 35 10879993562485157410 13533116 47 18202005391776759398 13673619 4 11097861804877512895 13878862 14 16916770908309075448 13914758 101 18131070416084392603 14251752 14 17346596365999405303 14251758 9 18341337759456907411 14251764 18 17312826009103794475 14347424 109 18411412909120020816 14767858 380 13398912038104101593 14856354 85 14418141721093961043 15131766 46 17128434718081831152 15142383 8 18343301462240431552 15183329 4 18411142428510624807 15276724 80 17748826332454250100 15461852 350 17774723155893365135 15475509 8 17967822608719528534 15537594 2 15574987407699835938 18335252 98 11530485519196705752 19489759 90 18130792278555935155 195137 175 18260556657740077068 20105231 36 14996286890434369330 20157964 124 16702023089000874652 20281389 69 18272370880210379553 20511986 3 17346588681965757806 21033648 29 18200581614338775952 21054139 6 11887956540654181069 21130935 74 18186800313969025130 21150785 3 11959724988581768402 21267235 1 15647046046279732666 21521721 280 15575001701804755052 21623969 137 14345791638933726345 21859007 373 18272086059159226917 220451 1 15140681401328778306 2303208 19 12035721016238252923 23035841 295 11530480038987078589 23081809 10 17749391519816632335 23424782 7 8574421037125280269 23522609 53 17024050261729956253 23559900 14 18335984284659934913 2838139 119 17917711288816798569 3004659 81 16660358195784450646 3009799 131 17489870432006569987 3178227 256 15719117946263185213 4015057 19 15267062600973616403 4073 2 18260553372048267818 4144715 1 18194684989054924083 4325135 7 10447932767294043363 4340502 62 12973880438457711328 504579 68 15195290884638745416 5104073 3 17241328130254890489 5385378 56 17968939682938381691 5969126 39 14117524212357146723 59755656 215 18336267855612555415 59755656 520 18334009498138274151 6328613 192 17968104165306100437 7226269 152 18334297565683847841 999808 66 8214134188872248789 > 518.1 22.21 1.83 1.46 8.52 0.09 -0.12 7.07 0.22 1.69 -0.36 -1.22 0.28 0.62 > 1102.719 > 291 > 2 5 10 $$$$