70680040 -OEChem-04262420053D 61 68 0 1 0 0 0 0 0999 V2000 -3.4369 0.9656 1.6608 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 2.2224 -1.9172 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 1.5764 0.1796 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -2.4714 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.0841 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 3.6673 -1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 1.5509 -3.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 0.0857 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 1.6985 -0.6050 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4850 -1.0232 -0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -1.8372 1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -0.2393 0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6002 0.2420 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5882 -0.3885 0.7649 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3731 -0.9646 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 1.0848 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -1.1226 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.1391 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -1.4463 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 0.5216 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 0.3452 -1.1145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4372 1.3195 2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -2.4305 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -0.7856 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 3.4415 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.8558 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 -1.8355 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 2.6246 3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 1.5457 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 3.6783 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -3.2959 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -4.1084 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -4.5519 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 0.2638 -1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 2.2919 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -4.9499 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -0.2722 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 1.7561 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 0.4739 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 -0.3550 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -0.8618 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -2.0424 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 0.4830 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 0.5104 3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 0.0973 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 4.2813 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -1.3559 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5534 -2.8396 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 -1.9077 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 -1.8613 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.8263 4.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 4.6892 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -3.0049 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 -4.4186 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -5.2210 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -0.3364 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 3.2973 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -5.9291 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -1.2694 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 2.3376 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 0.0565 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 31 2 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 32 2 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 36 1 0 0 0 0 32 54 1 0 0 0 0 33 36 2 0 0 0 0 33 55 1 0 0 0 0 34 37 1 0 0 0 0 34 56 1 0 0 0 0 35 38 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > 70680040 > 0.8 > 1 2 9 5 7 10 13 11 14 12 15 3 6 4 8 > 52 1 -0.23 10 -0.66 11 0.03 12 0.32 13 0.66 14 0.59 16 -0.14 17 -0.18 18 0.2 19 0.57 2 1.45 20 0.57 21 0.59 22 -0.15 24 -0.3 25 -0.15 26 -0.15 27 0.3 28 -0.15 29 -0.01 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.65 8 -0.66 9 -0.69 > 4 > 13 1 11 cation 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 11 17 23 24 26 rings 5 8 12 13 14 15 rings 5 9 12 13 16 18 rings 6 16 18 22 25 28 30 rings 6 23 26 31 32 33 36 rings 6 29 34 35 37 38 39 rings 8 1 3 8 10 14 19 20 21 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 04367DE800000001 > 128.53 > 66.715 > 11115154 58 17121653724682686909 11421498 54 18200610132362400072 11578080 2 18124570047238277272 11582403 64 16195621194426479033 12156800 1 16763130388718289661 12422481 6 17823392986536487784 12633046 712 18199733775104692589 12788726 201 17699858314879498185 13149001 5 17769948092615366490 13383661 66 18197243475409726078 133893 2 17462882829167126582 13911987 19 18338531849333856860 140371 6 17979638939740114483 14068700 675 18198058080545172174 15219462 58 18271241725050753097 1813 80 17901112923370119731 20691752 17 14924509607226108876 20775438 99 17468434211255769454 20905425 154 17168689861202497100 23559900 14 18192425277706608250 3027735 51 18265063440054219116 3380486 145 17324660886172479258 44802255 64 17099779241969911182 46194498 28 18115296779507573727 57527452 28 18260837050727692622 57527585 103 17099224894287513314 6086070 43 17917988387559477009 6287921 2 18124322601645733066 6669772 16 17770210880136930208 > 770.75 7.95 5.38 2.66 6.5 4.2 0.21 2.79 -2.66 -4.22 0.92 -0.15 -2.56 -0.86 > 1720.69 > 412.8 > 2 5 10 $$$$