68859849 -OEChem-03292409483D 30 31 0 0 0 0 0 0 0999 V2000 -2.2536 -2.3128 1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 2.2477 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 0.3081 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -0.0384 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.2391 -0.6678 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.0791 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -1.1367 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -1.2247 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 1.2167 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 0.1862 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.3802 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.4325 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.1712 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 -0.7418 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 0.8367 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -0.9895 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 0.5891 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -0.3241 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -0.8675 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 0.8688 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 -1.4887 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -1.8293 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -1.3324 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 2.1423 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 1.3609 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -1.2671 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 1.5508 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 -1.6968 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 1.1072 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -0.5160 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 12 2 3 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 68859849 > 0.6 > 1 15 14 8 6 10 7 13 19 5 9 2 16 12 17 11 4 3 18 > 26 1 -0.57 10 0.57 11 -0.29 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.42 5 -0.49 6 0.44 7 0.12 8 0.57 9 0.69 > 3.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 anion 6 13 14 15 16 17 18 rings 6 4 5 7 8 9 10 rings > 18 > 0 > 0 > 0 > 1 > 0 > 1 > 8 > 041AB7C900000001 > 39.463 > 35.522 > 10014705 185 17313387846185886940 10498660 4 18040434395367551844 11046707 91 14692572113018285659 11089746 13 16515965960806106884 12596599 1 18041294217813404292 14123260 362 16877947130755684106 1420 369 15195568996270513092 14576447 43 16773798091602703748 15163728 17 17461147765463909653 15209289 33 13183019631159950012 15342168 16 14996284695416183179 15961568 22 18115587205450090340 17870717 6 18411989061027677319 1813 80 14979683233894411096 18186145 218 18411429405767638554 19433438 15 16298102107706277826 19784866 240 16056596586463053541 200 152 17060622200292040026 20281475 54 15554456163071805770 20645477 70 17561086869853594726 20871999 31 18412259515408541009 21637258 2 14979659019237664941 22646028 1 15985106306033567018 22646028 28 16056882412062176502 23402539 116 17894628180357513294 23557571 272 18335986479409140474 23559900 14 18339073899834433088 23596394 208 18273213088990251066 2838139 119 14996822352797965575 2871803 45 18131632275047639878 312423 11 14261352496380044850 3268164 11 18186802495468753036 3472631 163 17385723599438255431 351380 3 15051729811045481188 4028521 119 18040714757715507253 4259306 186 17275381010357571477 474 4 15574706980626359146 4921388 177 18335712658154140275 57724786 102 13695873601917231278 7970288 3 15195565697688287628 > 342.86 11.43 1.58 1.48 6.23 0.08 0.23 -3.12 -4.91 0.01 -0.11 -1.67 -0.24 0.91 > 725.722 > 189.5 > 2 5 10 $$$$