56951837 -OEChem-05132401063D 48 51 0 1 0 0 0 0 0999 V2000 2.3328 2.4820 1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -2.1652 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.7121 0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.8096 -0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 2.2571 -0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9045 0.9011 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.2712 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 0.6145 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 1.7609 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.5972 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 1.4156 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.0950 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 3.7804 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 1.0779 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -1.3507 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 1.5070 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 1.5574 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -1.6731 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 0.3257 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -0.8872 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 1.0495 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 1.1000 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 0.8460 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -2.1212 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -2.0872 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -2.9833 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -2.9493 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -3.3972 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 1.9292 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 2.2876 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 4.1969 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 4.1010 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 4.2268 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -0.8049 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 2.0209 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -2.3000 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 1.6697 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 1.7518 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 0.6862 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 -1.4725 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 0.8539 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 0.9408 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 0.4895 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.8060 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -1.7590 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -3.3312 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -3.2716 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -4.0680 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 56951837 > 0.8 > 1 14 33 16 54 4 52 40 41 39 31 42 26 13 2 48 53 10 55 35 27 7 44 12 51 18 38 43 8 36 29 37 25 49 57 17 50 56 28 34 45 24 11 3 46 6 9 21 20 23 5 32 47 22 30 15 58 19 > 43 1 -0.57 10 0.09 11 0.47 12 0.47 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.87 30 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.51 6 0.11 7 0.11 8 0.09 9 -0.14 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 18 24 25 26 27 28 rings 6 6 7 8 10 11 12 rings 6 8 10 14 15 19 20 rings 6 9 16 17 21 22 23 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 22 > 0365041D00000001 > 103.9559 > 50.771 > 10119406 146 18051707555418634710 10675989 125 16892003013203584253 108634 29 18341056207598352590 10906281 52 18129677317514180964 1100329 8 18335142024757570229 11135609 12 18189339142061839977 12035758 1 18338250309858803785 12293681 25 17986414225080126926 12422481 6 18195269908388927163 12633257 1 18410848841974040136 12788726 201 18267859493617754944 13140716 1 18340488975362284712 13402501 40 18413671300838080061 14787075 74 18272365313505781700 14790565 3 17474111376686257272 14866123 147 18334852775711018074 15209289 33 18201721687437501193 15361156 5 18341898511051893980 17349148 13 17988359261296777056 17627616 140 18042957680164803275 19591789 44 18049161060027135634 21033648 144 18341882018130102748 21033648 29 18189881059281617445 21236236 1 18412261774286960646 22182313 1 18060153037359042558 23559900 14 18341325669646618016 24893992 56 17752203041288390459 3052486 1 18187366562124448322 3380486 145 18269853019677924603 3383291 50 18122623843275500522 350125 39 18199188571661089584 392239 28 18339373989526049585 4015057 19 18059562611803834032 404807 14 15189412615607216023 469060 322 17312820507367006007 5104073 3 18341323479566251408 56638632 10 16194791097359774777 70251023 43 17764857383934023855 7226269 152 18335700516112464438 9709674 26 18340763853036613342 > 554.53 10.68 3.95 1.28 9.64 0.94 -0.1 -0.44 -0.33 -3.95 -0.51 -0.66 0.28 1.58 > 1226.654 > 295.1 > 2 5 10 $$$$