165580 -OEChem-04262410163D 87 90 0 1 0 0 0 0 0999 V2000 -0.6924 -1.5556 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -0.1245 0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.4510 2.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.3591 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -4.3895 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 1.5773 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.6008 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -2.9548 1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 3.6212 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 4.3083 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -1.4365 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 0.5747 4.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 2.1710 -1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 1.6436 -3.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -0.6592 -1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -4.9863 -2.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 2.1778 2.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 1.1062 1.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.2402 -2.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -2.1722 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9963 -1.1019 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3879 -1.6959 -0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9461 -3.3593 -0.7956 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3473 -3.9330 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3225 -2.8470 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -2.1420 1.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8940 -0.5991 1.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5927 -1.9704 0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1425 -0.6434 2.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6673 1.1608 0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7609 2.1676 1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9854 -0.3801 0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3710 3.5726 1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4817 -0.1436 0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0758 3.9613 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0947 2.8350 -1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2614 -0.1035 -0.7311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7222 0.7277 3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 0.8047 -1.7748 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0855 0.5247 -1.8728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7947 2.7124 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 1.5199 -2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -2.5092 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 -0.6534 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -2.0599 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -3.0596 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -4.3897 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -3.2799 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -2.4641 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 -3.1922 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.1771 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 -2.0429 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -1.1464 3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.0720 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 1.8422 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -1.3731 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 4.3130 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 0.0920 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2262 -1.0445 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -0.9631 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -5.4058 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -5.7313 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 4.8566 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 3.0428 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 0.2176 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -4.7177 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 1.3681 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 1.2120 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 0.6449 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -0.4886 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -3.8216 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 1.2453 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 2.7951 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 3.6340 -2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 2.4951 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.5400 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 1.4883 -3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 1.2181 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 1.0562 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 3.4266 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 4.6283 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 -1.4107 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 2.3203 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 1.4640 4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.3050 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 1.8857 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 1.5862 -3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 30 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 40 1 0 0 0 0 8 28 1 0 0 0 0 8 71 1 0 0 0 0 9 33 1 0 0 0 0 9 80 1 0 0 0 0 10 35 1 0 0 0 0 10 81 1 0 0 0 0 11 37 1 0 0 0 0 11 82 1 0 0 0 0 12 38 1 0 0 0 0 12 84 1 0 0 0 0 13 39 1 0 0 0 0 13 83 1 0 0 0 0 14 41 1 0 0 0 0 14 87 1 0 0 0 0 15 22 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 24 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 31 1 0 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 18 34 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 42 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 38 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 165580 > 1.2 > 1 23 15 25 24 18 8 22 12 13 17 19 11 6 14 16 21 2 4 26 5 28 9 20 27 10 29 7 3 > 59 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.99 16 -0.99 17 -0.99 18 -0.99 19 -0.99 2 -0.56 20 0.28 21 0.28 22 0.27 23 0.28 24 0.27 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.27 32 0.56 33 0.28 34 0.27 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.27 5 -0.68 58 0.36 59 0.36 6 -0.56 61 0.36 62 0.36 66 0.4 7 -0.56 71 0.4 72 0.36 73 0.36 78 0.36 79 0.36 8 -0.68 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.36 86 0.36 87 0.4 9 -0.68 > 13.6 > 36 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 26 27 28 29 rings 6 20 21 22 23 24 25 rings 6 6 30 31 33 35 36 rings 6 7 32 34 37 39 40 rings > 42 > 19 > 0 > 0 > 0 > 0 > 1 > 1 > 000286CC00000001 > 105.4393 > 182.902 > 10165383 225 18058178241466134449 10670039 82 18408044005165519162 11049842 53 17839163135199774299 11513181 2 18124311606007145022 12422481 6 17606659355050824872 12788726 201 18409160030974541159 13761468 95 18044661893154324244 14068700 675 18263915712769942973 14840074 17 18260552208596887661 14955137 171 18048606108115742299 15021287 119 17678446468922982010 15264996 74 17752733966587578636 15297060 5 18127971901907092881 15406563 228 18196382416582712622 15419009 47 18268162955138929766 15513586 35 17677064549978457516 15968369 153 17971497292765614848 17974551 9 13990280789332764809 19311894 1 18410858729073456804 21033650 10 18409172121449891722 22122407 14 16515951593259455967 22907989 373 18193249959288485991 23536364 44 17489591125772365250 3388396 114 17758975000914797796 46194498 28 17274249686329189864 581034 39 18411142407057192990 6608658 132 18334856151385864367 6700243 42 17987254385176175974 > 757.26 12.46 5.64 3.24 17.33 0.96 -1.42 -1.51 5.91 -9.94 1.89 1.26 -0.99 -3.05 > 1570.639 > 423.2 > 2 5 10 $$$$