9803963 -OEChem-05042416133D 48 50 0 0 0 0 0 0 0999 V2000 -0.7684 -1.6773 -0.9209 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -2.6085 0.3493 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 0.0182 0.1993 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 1.4254 -1.2008 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 1.7180 0.9378 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 3.1385 0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 5.0542 0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 5.4115 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -3.5319 0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -3.1013 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -3.2455 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -3.9686 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -2.3357 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -1.5559 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -0.8769 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 1.2389 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.1122 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -0.1767 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -2.1807 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 1.8202 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -0.0469 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -5.3000 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -0.3011 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 0.5778 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -1.4262 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 1.0502 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 2.0488 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.7598 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 3.4485 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 4.7353 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -2.7560 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -4.3040 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -0.5568 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 0.3749 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -3.2546 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -5.2214 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -5.7698 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -5.9634 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.8861 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 1.6528 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -1.9307 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 1.4905 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 2.8793 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 2.4491 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 1.4539 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 2.6592 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 3.5731 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 5.8916 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 20 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 48 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 9803963 > 1 > 1 32 21 23 26 47 11 42 14 5 3 16 43 39 25 29 50 33 7 46 4 12 51 36 10 27 28 6 13 19 30 20 34 41 17 35 8 37 18 9 52 2 38 15 45 22 48 31 44 49 40 24 > 38 1 -0.08 10 -0.14 11 0.41 12 0.05 13 0.33 14 0.05 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 0.08 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 1.16 29 0.34 3 -0.34 30 0.66 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 8 > 8 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 30 anion 5 1 9 10 12 13 rings 6 14 18 19 21 24 25 rings 6 15 16 17 20 23 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009598BB00000001 > 68.1909 > 40.66 > 100830 39 18411417307261574616 10675989 125 17399503538478908365 1100329 8 18195252350193251091 12104220 1 18411694418393380716 12788726 201 18265038292588801571 13561361 72 18198047265949591832 14394314 77 18412267246718965089 14790565 3 18121504557733909358 15320467 1 18411138030406559144 15322535 138 18194675961060521880 15326923 133 17770504450164195616 16992787 43 18339635630771730757 20764821 26 18194689399897308880 20771845 165 18129398106497426246 21796203 349 17686101483233331929 22956985 138 16678098020623688075 25019877 29 16843904155470905903 469060 322 18268165299827037747 4756261 7 17984167897930548601 550186 7 18272661138263615278 6036956 94 18335144154687511317 6371009 1 17978206289052502266 6608658 132 18272079539261579246 9981440 41 18263924328753764073 > 580.67 10.72 7.49 1.18 18.38 4.59 -0.1 2.52 -0.37 -5.54 0.6 -1.11 0.37 0.17 > 1224.526 > 332.3 > 2 5 10 $$$$