16620519 -OEChem-05062403423D 49 52 0 0 0 0 0 0 0999 V2000 2.8707 1.6985 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 1.3101 2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.7592 -0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 0.8857 -0.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -0.7221 1.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -0.1811 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.8956 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -0.5997 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 -2.1307 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.5625 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 -2.0451 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -0.6741 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.7820 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 2.0647 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 2.0084 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.7180 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 3.2962 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 3.1834 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 0.4764 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -1.6776 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -1.3985 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 4.4712 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 4.4149 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -2.8898 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -2.3594 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 -3.8392 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -3.5748 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -1.8574 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -2.7357 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 -0.4969 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 0.2548 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -1.3842 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -3.1139 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 0.4103 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.3300 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -2.8824 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -2.1568 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.2864 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -1.0294 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 0.0204 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 3.4302 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 3.1559 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 5.4310 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 5.3298 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -0.9349 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -3.1037 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -2.1664 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -4.7850 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -4.3149 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 16620519 > 0.8 > 2 81 4 62 12 30 88 17 78 6 46 89 61 13 105 104 69 97 37 95 96 86 106 67 35 72 8 71 44 9 24 101 108 27 60 93 70 56 85 29 80 75 49 5 92 87 34 23 109 19 65 26 39 107 76 83 16 50 58 94 31 79 77 38 22 43 64 47 25 48 55 73 42 66 100 84 74 3 7 82 11 32 10 103 51 36 91 52 33 40 98 102 59 57 90 20 28 15 68 63 53 21 99 18 1 14 54 45 41 > 34 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.57 14 0.12 15 0.09 16 0.36 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 0.12 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.63 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 6 14 15 17 18 22 23 rings 6 20 21 24 25 26 27 rings 6 3 7 8 9 10 11 rings 6 5 6 16 19 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00FD9BE700000002 > 71.3682 > 50.778 > 10319688 77 18336535118526568653 10462674 125 16554486323856227638 10483366 6 18267001888144908077 10622 236 17984981755103771463 11014199 57 18410858793276374582 11049842 53 16966640078578175300 11370993 144 17345196589076613274 11552529 35 18130786729136221218 11578080 2 17557421287408776249 12107183 9 18269293403547669739 12553582 1 18339654450120254071 13004483 165 18411425033486026329 13583140 156 17773859944897573076 13911987 19 17248103428617662900 14114206 34 17312820450946673688 14117953 113 18341618084010527175 14674994 50 17702643532894251933 14844126 61 18263078821207257712 14950920 106 17775566408266069250 15042514 8 18337677421182611197 15131766 46 15144108553613684206 151778 21 10015050649818674774 15230672 131 17545048105025513774 15342168 16 10231217921900900483 16728300 4 17534062956980641329 17974551 9 15405879048913928797 20775530 9 18198349656878294127 21033648 29 17767951053372766952 21133410 58 18049988189747615759 23598288 3 18261406494002038677 23728640 28 18192712237493355081 3383291 50 18265612083566581393 3459 110 18059562612410112472 345986 75 17699868498827309699 4409770 3 18190740834846462389 463206 1 18187648075814471859 484985 159 18261946337068324335 5080951 261 17752186315750990708 508706 21 18198624324659271998 5223283 242 18044919402920405511 5364581 5 18340189831739639840 56633871 153 18342188747519742939 613672 6 18266440157044871982 7970288 3 18336264655873158074 9981440 41 17760932835881295425 > 523.98 11.62 5.88 1.52 19.99 4.01 0.59 -14.68 3.19 -5.99 -1.72 -0.42 -0.46 -1.29 > 1136.187 > 283.1 > 2 5 10 $$$$