69689424 -OEChem-04272400053D 63 66 0 0 0 0 0 0 0999 V2000 -1.7200 -2.3279 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.8964 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 0.0512 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 0.1748 0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 1.6843 -1.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 0.4995 -1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 2.5787 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 3.4708 1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 0.0850 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 1.3626 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 -0.7950 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 0.5175 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 1.0480 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -1.0703 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -0.6814 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -1.8434 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -0.2000 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 3.0084 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 1.5846 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -2.5240 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8807 2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -2.0427 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -3.5211 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.3970 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.4449 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.3743 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.6899 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 1.2567 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -0.8140 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 0.1602 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -3.0465 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 0.6349 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.9260 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 2.0343 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.7504 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -0.2806 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 0.7819 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -0.2604 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 0.6045 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 1.9906 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -1.6647 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 -1.6655 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 -0.0364 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 0.7270 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 3.5749 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 3.5880 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 2.9559 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -3.4300 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -0.4977 3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -2.5689 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -3.7611 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -4.3696 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -3.3732 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -1.4625 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 2.0061 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 3.2148 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 4.2363 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -3.8216 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -3.4274 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -2.8098 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 0.4595 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 1.7146 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 0.1714 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 25 2 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 69689424 > 1 > 1 33 54 63 73 37 65 48 29 9 57 70 18 17 61 24 49 34 44 72 62 26 67 42 53 23 69 20 45 59 25 64 10 36 56 15 19 43 46 38 47 28 27 71 11 55 66 39 68 50 31 35 7 8 41 58 6 16 60 21 12 22 52 51 4 2 5 14 40 3 13 32 30 > 38 1 -0.36 12 0.37 13 0.27 14 0.27 15 -0.14 16 0.08 17 -0.15 18 0.37 19 0.72 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.31 25 0.41 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.28 32 0.28 4 -0.9 43 0.36 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.14 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 8 donor 4 5 6 7 19 cation 6 15 16 17 20 21 22 rings 6 24 26 27 28 29 30 rings 6 4 9 10 11 13 14 rings 6 6 7 19 24 25 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0427605000000001 > 152.7436 > 55.857 > 10675989 125 16532266971538050213 11370993 70 17917714621215495903 11578080 2 17415267605736113088 12236239 1 16487253287961389996 12422481 6 18192722150546432107 12467345 10 17775290439342115641 12596602 18 16558743572870180608 12633257 1 18342176712709811920 12788726 201 18335976468394872304 13140716 1 18265334104075791868 13402501 40 18408887330404655790 13583140 156 16843597425589686656 15209289 33 18333453131915854825 15361156 5 18187933945080140220 17349148 13 17346888852918912854 1813 80 17748548142921811700 19930381 70 18198909110691861535 20832881 197 18339084787470903273 20905425 154 17898286109324383927 23559900 14 18191582162878534528 3380486 145 18339934800253597258 3383291 50 17967535691861434042 404807 14 16766509222258151111 5104073 3 18127965318260077472 5265222 85 18113343033402461140 57527585 103 16955615726210052747 59755656 215 18041554746793722845 > 616.03 11.12 3.52 1.8 7.51 0.32 -0.53 0.83 -0.98 0.74 0.48 -1.04 0.41 0.87 > 1332.301 > 336.8 > 2 5 10 $$$$