53301280 -OEChem-04232415283D 59 62 0 1 0 0 0 0 0999 V2000 0.2924 -2.2826 2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -0.4300 2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.8174 -2.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 5.0770 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -1.1957 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -1.5288 -2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.8209 -1.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.3387 1.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5714 -1.1568 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7887 -0.4553 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.8831 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -0.4988 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.1008 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -0.9932 1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 1.4776 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 0.4740 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -1.9016 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -1.0127 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -0.2404 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 2.0885 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 -0.3582 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.8165 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -0.7406 -1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -2.6328 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 3.4170 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 3.7827 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2079 -0.0803 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -3.0264 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -1.7316 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -4.4278 3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 6.0088 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -0.3241 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -2.2350 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -1.3795 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 0.3838 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -2.6034 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.4810 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -1.3214 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 0.0466 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 1.8328 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 3.1202 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -0.8382 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -3.1063 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -3.4456 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 4.1088 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7728 -1.0065 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 0.6381 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 0.3526 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -2.5338 3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -3.0700 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -5.0258 3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -4.3991 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -4.9259 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 6.1017 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 5.7668 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 6.9885 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -0.8587 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 0.5494 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.0138 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 53301280 > 1 > 1 33 35 9 32 17 29 8 24 15 26 28 23 38 37 7 14 3 13 12 11 4 16 6 36 21 30 5 10 22 20 18 2 25 31 19 27 34 > 37 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.06 25 -0.15 26 0.08 27 0.14 28 0.28 29 0.66 3 -0.57 31 0.28 32 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 12 rings 6 11 12 18 19 21 23 rings 6 13 15 20 22 25 26 rings 6 7 8 9 13 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D502000000001 > 95.3988 > 40.902 > 10930396 42 18127102287779779802 11297750 10 17395610588621778938 11421498 54 18115877286975979995 11578080 2 17129572436994022602 11582403 64 17762598991149970589 12156800 1 17549527523231528819 12788726 201 17977952280481378829 13004483 165 17985828138111280879 13149001 5 18117291443460068826 14028597 1 17898303705357230450 14068700 675 17463105982277302842 15664445 248 18341039761946776666 17980427 26 17901633241366994861 1813 80 18272364235653522195 20600515 1 18186809075854529238 20691752 17 18058742298888757883 22149856 69 17131261503106800647 23419403 2 17901978505166584075 23559900 14 17917982911344345087 3493558 16 16916513544998995240 376196 1 17835787965737073321 550186 7 16962948459270564449 57527452 28 16950555572273122498 6086070 43 18193254344856453005 9981440 41 17406546386852908761 > 618.35 6.58 5.65 3.02 9.66 8.5 -0.88 -2.28 3.91 -5.71 -3.68 -1.52 -3.24 0.42 > 1346.342 > 338.3 > 2 5 10 $$$$