59885758 -OEChem-05042420083D 44 47 0 0 0 0 0 0 0999 V2000 2.6456 -2.2473 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 0.0501 -1.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -0.7779 -1.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3708 1.2209 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -0.2470 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2583 1.3617 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -1.0074 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 0.4217 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 -0.7173 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 0.6603 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -1.5741 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -0.2048 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.3202 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -0.1968 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 1.2402 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -0.4732 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 0.8838 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -1.0687 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 1.7085 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.2598 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 1.4494 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 2.1133 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -0.6838 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 0.6683 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 1.6637 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 1.7754 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0374 -0.6897 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 -0.3402 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 1.1556 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 2.3991 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 -2.0818 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -0.7335 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 1.5296 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -2.4469 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -2.0141 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 0.5540 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 2.7541 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 -2.3152 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 2.5023 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 2.2548 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 3.1360 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.8576 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 -1.2889 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.1160 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 36 1 0 0 0 0 3 14 2 3 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 59885758 > 0.6 > 1 3 4 2 6 5 > 31 1 -0.57 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 0.44 15 -0.12 16 0.09 17 0.03 18 0.48 19 -0.18 2 -0.46 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 3 -0.49 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 43 0.15 44 0.15 6 0.14 7 0.14 8 -0.14 9 -0.14 > 2.8 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 14 15 16 17 18 19 rings 6 16 17 20 21 23 24 rings 6 4 5 6 7 8 9 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 148 > 0391C8BE00000001 > 87.0053 > 35.574 > 10 15 18408882966712783936 10299344 5 17168146732776133170 10319926 262 18187654617428880227 10591671 39 12679173938507240009 10670039 82 13326865417438966986 10688039 33 18261109651822610724 11089746 13 16774071890898096872 11646440 116 18410863156994737753 12236239 1 16917343736153962111 12596602 18 18413107285775085051 12633257 1 18261393402941349891 13402501 40 18334857212147801714 13533116 47 14764077714002091508 13668630 136 13190340153776347353 14251764 18 18411136961191323909 14341114 176 18408323289519076248 14420673 8 18040999522864293275 14528608 73 10592044652397636729 14790565 3 17616534403830165388 15003188 100 10375863087413635314 15142383 8 16950555554523605677 15188451 53 17676772089002502219 15238133 3 18334022682870072212 15348495 7 18335984276001292457 15475509 35 17096067123231797072 15475509 84 17988081085119272608 15527383 91 18411698803154043444 15537594 2 15719385148778430051 15961568 22 13326857729331430474 1813 80 16515404070923494708 18335252 98 13398632784258642333 19784866 140 12685088189798486799 1979834 28 18272939310494760390 20511986 3 17417517069140336039 21033648 29 18130773564745142961 21130935 74 18412545405353617619 21267235 1 18339360774307370118 21623969 137 18412265029787612542 21637258 2 15502371244501099503 21859007 373 17822842075487277861 22122407 14 17346325933293955833 23522609 53 15214166058496266319 23559900 14 18263945275077626111 2767999 5 16200431368650242545 2838139 119 17131828764083403233 29717793 49 12901541330255545178 3004659 81 17676498241465293982 312425 54 18113620075503463203 3178227 256 18411412913747343138 33382 64 16588576527393047664 3383291 50 17531538680553497595 3472631 163 15123503748590242656 34797466 226 9943803408756392891 351380 3 14923942353483192011 4073 2 18114185293241996634 4340502 62 18408041797236175242 465052 167 18186798076722793978 497634 4 8070037679171215775 5104073 3 18337952410378533451 542803 24 16200432472456824375 5924683 9 18269271438753011063 59755656 520 13901901194099020261 9995097 60 18411138030574766543 > 478.08 17.36 1.88 1.13 5.2 0.12 0 0.48 -7.7 -0.46 0.02 0.12 -0.09 1.21 > 1055.221 > 254.9 > 2 5 10 $$$$