57390496 -OEChem-05132400583D 81 84 0 1 0 0 0 0 0999 V2000 8.0981 -0.9219 0.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 2.7655 1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.1079 -0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 3.8880 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -0.9814 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 0.7097 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 3.3696 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.9469 0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -0.7685 1.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 2.2912 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 2.7001 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 3.6700 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 2.1181 -0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4344 2.7832 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -0.1123 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -1.5242 -1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3088 4.0628 0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2150 3.3728 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -1.4469 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 5.5221 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 3.3156 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 1.0295 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7968 -3.3943 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -3.7273 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 1.1850 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -2.7341 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.3585 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -4.3718 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -1.5568 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -1.9455 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 0.6190 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -5.0301 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -5.6616 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -5.9893 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -0.7176 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 1.4321 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -1.2411 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 0.9088 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 -0.4279 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 -2.6707 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 1.6148 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 2.2697 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 2.8916 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 4.5101 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 3.8942 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 2.5647 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 0.2984 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 0.3709 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 -0.2206 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -2.0955 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 4.0718 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 4.1903 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 2.4245 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 3.5129 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -2.4381 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -0.8910 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -0.9568 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 5.6072 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 6.0543 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 6.0388 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.5619 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.2373 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 2.2443 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 0.7278 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -2.3459 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -3.2475 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -0.8223 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -1.0391 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -4.1606 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -2.3474 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -2.6955 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.1907 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -5.3092 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -6.4125 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -6.9938 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -1.3502 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 2.4743 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 1.5414 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 -2.7410 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 -3.1495 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 -3.2411 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 47 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 28 33 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 37 1 0 0 0 0 35 76 1 0 0 0 0 36 38 2 0 0 0 0 36 77 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 57390496 > 1 > 1 3 27 43 23 42 44 36 38 34 48 22 32 9 45 39 4 31 35 16 28 7 37 49 20 47 18 40 41 33 10 17 26 21 2 6 46 50 15 12 8 25 29 19 24 11 5 13 30 14 > 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 17 0.36 18 0.3 2 -0.57 21 0.57 22 0.36 23 0.08 24 -0.14 25 0.14 26 0.14 27 0.57 28 -0.15 3 -0.36 30 0.3 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 0.19 4 -0.57 40 0.14 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 47 0.36 5 -0.57 6 -0.9 61 0.37 69 0.15 7 -0.66 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.73 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 23 24 28 32 33 34 rings 6 31 35 36 37 38 39 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 036BB5A000000001 > 108.6079 > 50.748 > 10079526 1005 18118423760311912569 10290309 65 17975690593822095493 10838868 158 17901670685292905834 11285246 1 18188485920885932434 12107698 1 18270677692517497517 12608794 3 18126031427693855299 13761468 95 17968926501129933895 14279260 333 18336257960746636862 14659021 117 18410847768316858872 15297060 5 18271246006943360313 15444296 8 18198349652599560935 15890870 6 18337951165424158173 16993438 75 18411421751698735894 17909252 39 17907018731151151520 19301676 85 18411979135247454135 19311894 1 18410853282790908203 19319366 153 18042122064122281193 20764821 26 17467344956653486681 21344244 181 18196662799882842354 21792965 215 17344603029276090904 3383291 50 18412266134285122299 3610482 184 17895776061775290702 404807 14 17905892831445853955 4073 2 18411417328688827940 42626532 9 18265615562205203154 463206 1 18409450297190644292 49967989 163 18338531806774996886 57527452 28 18188220780118553125 70251023 43 17834394897099341835 > 772.51 13.86 8.9 1.69 26.79 4.91 -0.18 -0.96 3.42 -11.77 -0.81 -1.24 1.15 0.48 > 1610.738 > 438.5 > 2 5 10 $$$$