68840385 -OEChem-03282410533D 62 66 0 0 0 0 0 0 0999 V2000 2.7667 -2.3231 -0.4993 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -0.6247 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 1.6952 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 2.6559 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 0.8749 2.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 0.9480 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 0.7105 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 2.4309 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6725 1.6233 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 3.3364 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2685 3.0922 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 0.0384 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 0.1341 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -0.8932 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 -0.7018 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -1.7291 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -1.6336 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -2.5007 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.9716 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -3.8825 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.8242 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -4.7350 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -4.2059 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -0.1176 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.5795 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 1.0650 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.7965 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -0.3149 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 1.7571 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 1.4924 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 1.9730 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.1973 3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 1.1679 -3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 1.8892 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 0.7057 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 -0.3359 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 0.8888 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 2.7283 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 2.5953 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3441 1.4743 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2344 1.3467 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 3.1580 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9450 4.3857 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 3.4061 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1584 3.7102 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 0.8510 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -0.9789 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -0.6164 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -2.4433 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -4.3174 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.8109 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -4.8694 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 0.4029 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.8392 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 2.1417 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 0.0763 4.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 1.4208 -4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6387 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 0.0749 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 2.5728 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 1.1673 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 1.3695 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 26 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 16 2 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 68840385 > 1 > 2 28 6 43 18 32 40 7 24 27 10 21 37 13 8 26 19 23 11 33 22 30 44 20 34 29 16 31 36 39 41 12 15 35 4 14 25 9 42 5 38 17 3 1 > 37 1 -0.19 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.08 2 -0.17 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 0.08 26 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 0.16 33 0.28 34 0.28 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.14 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 12 13 14 15 16 17 rings 6 18 19 20 21 22 23 rings 6 25 26 27 29 30 31 rings 6 5 24 25 26 28 32 rings 6 6 7 8 9 10 11 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041A6BC100000002 > 126.1349 > 45.711 > 10165383 225 18199764702726977859 10483366 6 18266474122283987502 105312 117 18339926042593883942 10673678 19 18340774753748649975 10674148 151 17967534610843055396 10675989 125 18269844111994769784 10721379 63 18127702525811141486 11578080 2 18339935831605216579 11796584 16 18199191870987094758 1200032 147 18261115153490347040 12741549 16 17469321431146099375 12788726 201 17827631771286856339 13540713 4 18336282162898282923 13617811 41 18050004699485285175 13878862 14 17979050714842750669 13944108 23 17982736276948636857 14294032 229 18268994353380524283 14341114 328 17095805524451049721 14347329 18 18413385457985618897 14400156 266 17629489584256908622 14849402 71 18122341281608149779 14931854 50 17632301163567842240 15163728 17 18409450280453256803 15183329 4 15841558478658227997 15198563 99 17911225441745208631 15297060 5 18342182175834704144 15439362 3 18411700963691775422 15513586 35 16953949953214403757 19053607 189 18339348666252049865 19304671 126 17417817214293170017 19309040 13 16735545094414743366 20715895 44 18412266130006219662 20775438 99 12965116226935744413 21033648 29 18271515515487231960 21133410 127 18116148870533174245 22393880 68 17346306146500934903 2260408 40 14056997174762349737 23516275 100 17968927575521501621 23559900 14 18191872215543108807 25025965 108 15405318298901721316 3411729 13 18334290925342668043 3918712 181 18341043052325417673 4015057 19 16128102277050367994 4058900 60 18411983529531904035 439807 62 10879989181960776801 44317340 157 18056188082997921209 45377200 153 15840972500360992639 50009960 94 9870313039926636421 508706 21 17913207852008132638 513532 50 16128076884987468259 57527295 17 17274546537368331006 57724786 102 18261382313346464771 59682541 52 15769775745405618133 6523845 18 18129958900039316827 7808743 9 18337951306703884699 7970288 3 8862673407984622913 9849439 229 18340475734151684281 9896288 288 17969509392754083163 > 669.84 17.07 4.86 2.13 16.45 5.21 0.18 -24.54 -4.05 0.69 -0.98 -3.28 -1.04 -0.03 > 1479.91 > 361.5 > 2 5 10 $$$$