16420628 -OEChem-05042419423D 48 52 0 0 0 0 0 0 0999 V2000 -2.7757 -2.3479 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 1.7707 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 1.2664 -2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -5.4308 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 1.2138 -0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 2.3379 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -1.1117 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -3.2538 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -3.8539 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 0.7218 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -0.1780 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 0.1631 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.0565 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -1.5090 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 0.3331 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -2.0035 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.1782 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 3.1981 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -2.5663 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.5630 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 0.5868 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.0974 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 2.2239 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 1.0465 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 1.0701 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 1.2999 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -4.2351 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 0.0623 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 2.1887 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 1.1078 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 2.0036 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 3.2600 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 3.8278 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.8920 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 3.8154 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 0.3662 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 0.4127 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -0.7198 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 3.0727 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -4.6094 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 1.2442 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -0.7762 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 3.0019 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 1.0810 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 1.0363 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 2.3756 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 2.7841 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 1.0763 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 45 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 28 1 0 0 0 0 22 38 1 0 0 0 0 23 29 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 16420628 > 0.8 > 1 2 > 42 1 -0.57 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.84 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 0.28 32 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 > 3 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 5 6 10 12 13 rings 6 15 20 21 24 25 26 rings 6 17 22 23 28 29 30 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 19 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 45 > 00FA8F1400000001 > 132.513 > 66.157 > 10165383 225 18409451375770338669 10411042 1 17401767922515206322 105312 117 18114168748689940182 10835480 77 18198898292492552328 10906281 52 18201453496947877956 10940486 97 18117846722997675132 1100329 8 18339365283095194376 11135609 187 18337940235016914381 11135926 11 18337666417412757661 12107183 9 18335974299857887378 12236239 1 17775567520636490645 12293681 160 17918276441344501816 12422481 6 17385721379166951758 12597179 24 18187090537725188627 12643181 29 18410856582380683590 12788726 201 17202770272330824353 12838862 33 18338502084662694337 12969540 114 18335689546966756212 12977781 61 17273441510712241790 13140716 1 18409450258672854986 13583140 156 16515949450065870436 138480 1 17762055436973465338 13911987 19 18335410258017805037 14415360 78 18266160885750660677 14790565 3 18339649932158264288 14856354 85 15936415562852497072 14866123 147 18267025144512477362 15219462 58 17905644054259993297 15927050 60 18413389830521184799 17913733 40 18339662061403709139 18608769 82 18340771550493922091 20505436 4 17917430892013561549 20554085 129 17988064635130128698 20775438 99 16114541106660901999 21033648 29 18270112534777378184 21236236 1 18339922739537062982 21279426 13 18412830188161397862 21781051 124 17970092052559487418 21796203 349 16684331671647223386 23558518 356 17756707803658757624 23559900 14 18271246123371934096 23569917 315 18413111679680551158 283562 15 18270963440718603576 3178227 256 18337688467944219433 335352 9 18411422813219919748 340366 18 18114184202415489420 350125 39 18193562392041222035 38695281 34 18410293601233791674 4015057 19 17631163263886644496 404807 14 14829982299332270228 4058900 60 18189336779597854721 4073 2 18269273629534069368 4408954 64 15724500231690731890 4516262 110 18340765936893187893 484989 97 18048871086133527471 5104073 3 18267297815692045832 5385378 56 18337679598651564921 563151 74 18125469465678007433 59755656 520 18412261753017703173 6669772 16 18341054025760643942 > 589.58 13.73 4.8 1.04 7.1 8.07 0.27 -13.66 -0.53 -0.22 -0.6 -1.52 -0.5 0.21 > 1325.18 > 307.3 > 2 5 10 $$$$