5280954 -OEChem-04252417103D 88 93 0 1 0 0 0 0 0999 V2000 -0.4489 3.1449 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 0.6904 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 3.1730 -0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 3.8823 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -0.1586 -2.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 0.1074 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7264 -1.9952 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2612 1.1666 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2412 -0.4744 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.1129 0.3369 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6731 -0.0643 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.6670 -0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6652 -0.4941 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6362 0.3500 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 1.9978 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2912 -1.0205 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3945 -1.8223 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.5561 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 1.9598 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5257 0.7690 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7693 -1.0659 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -3.4116 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.1777 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -3.4504 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 3.1295 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -1.8296 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -0.4993 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 3.3855 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 -2.5125 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 0.2071 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 0.1794 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -1.8444 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 -0.5191 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 4.2109 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 0.2018 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 -0.2325 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5338 1.4629 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 -0.2956 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 0.4720 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 -1.1231 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7636 -1.1830 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.4122 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0191 -0.4153 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7770 -3.3342 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9661 0.5726 3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2289 0.4504 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.7298 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.3176 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.1392 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.3599 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 2.2262 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -1.2299 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -1.7896 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -2.6325 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.3537 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.8375 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 1.9151 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 0.9579 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 -4.2171 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -3.6444 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -4.2990 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -3.6037 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 0.8600 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 2.9952 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 3.0146 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 4.4708 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9532 -3.5460 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1597 1.2082 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1277 -2.3727 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 5.1920 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 4.0819 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 4.1368 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 0.5383 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -0.5831 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 2.1127 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 1.5517 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5739 1.8029 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 1.1438 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 -1.7264 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8438 -3.8600 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9633 -3.3443 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5996 -3.8510 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5659 -0.3304 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 0.3324 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 1.2928 4.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1442 0.2789 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4471 0.2960 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8983 1.4800 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 7 41 1 0 0 0 0 7 44 1 0 0 0 0 8 42 1 0 0 0 0 8 45 1 0 0 0 0 9 43 1 0 0 0 0 9 46 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 41 2 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > 5280954 > 1.2 > 1 13 39 28 23 18 34 32 36 16 31 29 2 24 38 8 30 26 20 4 35 37 19 25 21 11 7 14 6 10 12 3 15 33 22 9 5 17 27 > 49 1 -0.56 10 -0.81 11 0.03 15 0.06 16 0.45 17 0.27 19 0.28 2 -0.43 20 0.28 21 -0.33 22 0.27 23 -0.18 24 0.18 25 0.66 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 0.71 31 -0.15 32 -0.15 33 0.08 34 0.28 35 -0.14 36 -0.18 37 0.28 38 0.03 39 -0.15 4 -0.57 40 -0.15 41 0.08 42 0.08 43 0.08 44 0.28 45 0.28 46 0.28 5 -0.57 6 -0.36 63 0.27 67 0.15 68 0.15 69 0.15 7 -0.36 73 0.15 74 0.15 78 0.15 79 0.15 8 -0.36 9 -0.36 > 12.6 > 16 1 1 acceptor 1 10 cation 1 11 cation 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 21 23 26 27 rings 6 10 12 13 14 16 17 rings 6 10 16 21 22 23 24 rings 6 12 13 15 18 19 20 rings 6 26 27 29 31 32 33 rings 6 38 39 40 41 42 43 rings > 46 > 6 > 0 > 1 > 0 > 0 > 1 > 1 > 005094BA00000001 > 165.0461 > 81.519 > 10076449 9 17748826297819859965 10190108 129 18412819175696270286 11411753 29 17530959186032630669 11456790 92 17346597495754990259 11672396 167 18338794629199695495 12013929 94 18410008853381394150 12522641 24 18130503128320056536 13782708 43 17894909621370339223 15328684 2 17846511335618629073 15392192 104 17418089914488171630 15840311 113 17846776339274323048 16067689 302 18411416212155547908 16728433 110 17894910745902730164 20105231 36 18340768157422876894 20156587 128 11530754904542182383 21049683 271 18186798068117639972 21772524 286 16916233148254391513 25269216 80 15936405616272514957 3178227 256 18409445891186337398 3552219 110 17917990547790760400 44426699 60 17385732430703438508 4461854 278 18202561782729980510 54039377 194 18334856100072941309 57303763 39 18200873005957863862 58083652 198 18340475734869648709 6691757 9 16415185786040293407 9962374 69 18334286609106309479 > 883.87 39.75 3.99 1.65 48.68 2.2 -0.83 -18.2 -15.35 -5.09 0.43 4.18 0.24 -2.04 > 1913.966 > 480.1 > 2 5 10 $$$$