51900025 -OEChem-04252401173D 58 60 0 1 0 0 0 0 0999 V2000 -2.5716 0.9431 1.9421 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 1.2638 -2.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -0.5813 -2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 1.2575 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 2.0083 2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.7078 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -3.1610 1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -1.1147 -1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4045 0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -0.8833 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 -0.5099 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -0.5775 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 -0.9247 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 0.0310 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -0.0017 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 0.2646 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 0.4156 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 0.9271 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.2931 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 1.9171 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 2.3514 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4732 2.8332 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 1.2479 -3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.3387 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4349 1.5682 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 0.4002 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 2.3898 -3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -1.5170 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -2.7545 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -3.6190 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -4.6209 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -4.2974 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7742 -1.1571 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4861 0.5133 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 -1.6268 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -0.0704 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 -0.9130 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 -1.9578 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 0.9519 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 -0.4585 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 1.3825 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 3.1799 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 3.1608 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 3.6670 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 2.0250 3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 1.3648 -4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 0.2934 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.3495 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 1.3016 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 -0.4705 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 0.4184 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -1.2599 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 3.3489 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 2.2946 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 2.4092 -4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -3.5403 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -5.4721 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -4.7490 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 51900025 > 1.2 > 1 49 69 42 6 40 56 19 13 65 70 53 4 66 46 27 58 3 29 41 47 10 18 22 63 23 30 59 38 21 33 64 28 35 55 34 16 32 24 8 71 48 68 11 20 43 73 67 2 26 37 17 31 39 62 5 44 51 15 7 14 72 50 54 25 9 36 61 45 57 60 12 52 > 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE7900000001 > 49.6502 > 50.805 > 10165383 225 18335143137380557316 11578080 2 18190459364323098109 12128747 34 18266460915412922489 12156800 1 16826767300119694964 12553582 1 17632568315002622392 13583140 156 18272647931529498653 14279260 333 17916594129648425702 14787075 74 18273221923395022631 15403338 16 18272933778745427949 15664445 248 17240206525510529093 19315092 285 18337384933888895235 19319366 153 18341611538211446190 20764821 26 18340759463554378338 20775530 9 17755595840499219883 23598288 3 17557137307547694472 25222932 49 17845374526284000479 345986 75 17846214385310014739 35225 105 17335644362228848926 392239 28 18270694159132583571 4093350 32 17822583814919629693 463206 1 18059855129235888603 469060 322 17896023502935879791 484985 159 16459952074556849186 57527306 92 17346880057337561512 7288768 16 17697293467948143584 > 611.35 10.47 4.45 3.06 10.48 6.1 -1.6 0.81 1.61 -6.03 1.83 0.45 -2.65 -0.12 > 1275.677 > 348.2 > 2 5 10 $$$$