2920005 -OEChem-05102419483D 49 50 0 0 0 0 0 0 0999 V2000 0.6913 -0.7719 0.9031 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 3.8799 1.7132 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 1.4324 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -3.2995 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -0.5410 -0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -4.4259 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -0.1506 -0.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 3.5975 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 1.4990 0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 1.8308 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -1.8655 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -0.5118 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 0.1669 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -2.1415 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -2.8618 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 0.0848 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -3.3661 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.3478 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 2.0891 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -4.4935 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 3.5517 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -4.2093 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.4451 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 1.5155 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 1.0872 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 1.9206 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 1.4696 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 0.3397 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 -0.6190 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -2.3956 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -3.5224 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -3.4752 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 1.9470 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 1.9949 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 1.6220 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -5.2827 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -4.8128 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 0.8888 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 4.0853 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 3.6604 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 4.0263 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -3.4071 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 -3.8700 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -5.1022 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 0.5165 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 2.9258 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 2.4179 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 0.2366 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -1.6312 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 2 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 23 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 3 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 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 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 2920005 > 1 > 1 89 95 94 59 5 78 34 30 76 90 43 54 48 71 97 39 38 57 83 17 88 24 44 66 98 52 6 92 21 11 86 69 85 28 80 64 26 50 96 22 73 51 56 75 79 93 3 19 72 36 65 87 13 37 12 91 29 68 31 45 10 47 33 15 67 55 84 35 2 58 62 23 41 77 63 16 46 20 32 25 74 14 61 82 8 7 18 70 42 81 4 40 9 60 27 53 49 > 34 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 23 0.62 24 -0.14 25 0.09 26 -0.11 27 -0.15 28 -0.15 29 -0.01 3 -0.43 33 0.37 38 0.37 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12 > 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 5 7 25 27 28 29 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 14 > 002C8E4500000001 > 72.6726 > 45.71 > 10316853 100 18341320193251917113 11135609 187 18410011052690116361 114674 6 18341314631585663105 12107183 9 17772474491913111265 13150687 139 18335712658998341268 1361 2 18334859424030235245 13692114 37 17625230367509123160 14767858 380 18413392051024467252 14931854 50 18340482266918365191 15110567 62 18339354172520506739 15250474 111 18053658084555526241 15537594 2 18060128835181386837 16993438 75 18116160037779939795 17138139 8 18129929174459364903 17909252 39 17273413864234843510 19319366 153 18411692171434544606 20028762 73 18126842690770791222 20642791 105 18193280926272169976 20775438 99 17913183619569819333 21054139 6 18341331076904643228 21360443 126 18189609621769389293 23516275 137 17273721830722752423 23522609 53 17986981616336226473 46194498 28 18040995129281977053 463206 1 18268991995284742763 4756261 7 17760047793598875506 484989 97 18337964475290164882 6669772 16 17986098837316342824 > 559.33 13.52 6.47 1.35 14.82 5.04 0.09 -7.41 -9.15 -1.67 2.09 0.02 -0.55 0.27 > 1149.732 > 324 > 2 5 10 $$$$