53113021 -OEChem-05062419313D 52 54 0 0 0 0 0 0 0999 V2000 -0.8925 0.3844 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -4.4727 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8768 0.4488 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 2.3314 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -0.3871 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 3.7554 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 0.2643 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 1.3641 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.8968 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -0.8784 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 0.3200 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -2.1079 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 1.4991 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -2.0874 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -3.3024 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 1.4172 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -3.2918 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.1902 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 1.1311 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.6164 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 1.9888 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.0440 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 2.6150 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 0.6726 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 1.7596 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -0.1852 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3126 -0.9059 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -5.6571 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6151 -1.0638 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1019 3.4341 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -2.1321 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 2.4465 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -2.1045 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -4.1797 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 1.2029 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 2.2103 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.1766 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 2.8395 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -0.6587 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 2.4310 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -1.0258 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4639 -1.1560 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 -1.6024 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -6.4924 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -5.8626 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -5.6207 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3775 -0.3877 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4829 -0.8039 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9848 -2.0909 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 4.1528 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 3.9133 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 3.0488 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 20 2 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 53113021 > 1 > 1 63 14 42 37 8 59 44 56 68 31 24 49 16 62 28 5 23 72 46 67 43 4 30 45 12 58 19 70 57 15 27 71 36 53 11 64 54 47 39 25 10 2 33 32 7 41 61 13 29 38 52 55 51 66 65 50 34 69 17 40 3 9 21 20 6 73 48 22 18 26 35 60 > 37 1 -0.36 10 0.31 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.4 17 -0.15 18 0.34 19 0.12 2 -0.36 20 0.57 21 -0.15 22 -0.15 23 0.63 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 5 -0.57 6 -0.57 7 -0.62 8 -0.55 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 19 21 22 24 25 26 rings 6 7 9 10 11 13 16 rings 6 9 10 12 14 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A70BD00000001 > 109.9559 > 50.792 > 10290309 65 18045778988420654725 10299344 5 18040436590844763972 10319926 262 18341040909077727600 10411042 1 17978512263557332639 11103572 155 18335419046523445658 11315181 36 18186801425964244509 11524674 6 17775002414488129366 12107183 9 18334858281911513688 12643181 29 18409443670640713928 13540713 5 17824560779232790621 14420673 8 18410292532229949126 14844126 61 18263367052827057411 15021287 119 17095529503940848660 15042514 8 18120661486034778711 15230672 131 18337104567398784298 15326921 28 18118385268762894797 15348495 7 18271241742114746440 15352257 5 18335136506341812266 15439362 3 17976536118891478981 15537594 2 17385999559814172592 15890870 6 18339641123708257041 15927050 60 18340486665224020951 17844677 252 18338521957803232124 19841028 212 18263922135165796834 21033648 29 17846202389340327568 21130935 74 18409444822219554826 21814621 53 18131061680606112640 22122407 14 16487262092201586737 23516275 137 17971207932571925914 23522609 53 17750256797493826468 23559900 14 18194674006718481281 255183 313 18270139993299418603 3383291 50 18409734002193819795 397638 26 18343860009688766712 397830 11 18198897201575562496 4073 2 18411135875076183880 4144715 1 18268715077010305680 5104073 3 18339631348325086456 5364581 5 18054500576439704216 58260988 114 16298966363090961347 59755656 520 18409726236513075709 6009941 240 18272088288531940800 6058803 2 17753630223347153613 68570916 9 18189056551063928764 9896288 288 18334583464603812371 > 572.21 23.12 5.26 0.9 51.41 6.6 0.04 -7.63 -6.75 -13.18 -1.15 0.24 -0.1 0.04 > 1229.814 > 314.9 > 2 5 10 $$$$