40469522 -OEChem-04192415563D 62 65 0 1 0 0 0 0 0999 V2000 6.3164 1.6441 -0.2125 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.7729 -1.7512 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -1.2057 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 2.2207 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -1.2084 1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 0.5702 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3043 1.2251 -0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 2.9165 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 1.0167 -1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 1.9437 0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -0.4190 0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4199 -1.4393 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5004 -1.0022 -0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0402 0.4448 -0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0305 -1.2432 -0.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2259 -2.7925 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 0.8280 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -2.6821 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8624 1.4603 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2598 0.5642 0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6365 -2.0287 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 0.0064 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -1.9459 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -0.5474 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -0.7813 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -3.7704 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 0.4178 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 1.9390 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5552 -0.3305 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 0.2300 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 2.1615 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 1.0347 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.5783 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.9834 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -3.6263 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.9706 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 0.5734 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 1.5797 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -2.8000 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 2.1981 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -3.0506 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.8500 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.8378 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 0.4084 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 0.7819 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -2.2230 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -2.6811 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -3.7607 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -4.7591 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -3.6509 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.4843 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 0.3596 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 1.2668 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -0.2904 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.8154 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 2.8720 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 -1.1448 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 1.1296 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 -0.2065 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 3.1679 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 3.7370 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 1.4431 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 40469522 > 0.8 > 1 55 32 15 57 27 52 53 28 30 12 8 20 31 2 13 21 14 23 4 41 29 25 3 35 46 11 42 47 48 40 43 26 51 54 58 39 45 7 37 5 22 44 49 16 50 34 56 9 38 24 36 19 17 18 10 33 6 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0269841200000001 > 79.1325 > 71.204 > 10 15 18186803582290807313 10366900 7 17060333003433798763 10835480 77 18261949644747225037 10906281 52 18187656811766856234 11578080 2 17532634768295499813 12011746 2 17703787007828465361 12236239 1 18187081754137019235 12390115 104 18343312469692926682 12788726 201 17202485502865933457 13140716 1 18340473556360672275 13224815 77 18335699378099572979 13631057 29 18200873015001173263 13782708 43 11959717270942730165 14790565 3 18338801225082057748 14840074 17 17822013150914645436 15183329 4 12463577292128545836 15196674 1 18268709407953843115 15840311 113 18333452019081267972 17349148 13 11747227835374883571 17980427 23 17530970236687674286 1813 80 17096378250235502855 18608769 82 18337958999861185355 20511986 3 18041268903307692645 20642791 178 18042977647245754957 21033648 29 18270389633662267008 21756936 100 18270954760931862094 23559900 14 18198340641964154822 23569943 247 11095893648683019037 3411729 13 18408602526881473650 34797466 226 18130795525229308365 34934 24 18411978044800715671 350125 39 18411416245887772225 4073 2 18261116258009495075 4325135 7 18333730225973156620 5104073 3 18262243192802840339 5486654 2 18412827997126566388 6328613 192 18413107247595431241 7808743 9 18411978100455883946 > 608.17 15.3 3.16 1.25 9.38 1.43 -0.24 -12.16 1.69 2.31 0.26 0.38 -0.07 -0.61 > 1295.324 > 343.2 > 2 5 10 $$$$