54661087 -OEChem-05082422083D 72 76 0 1 0 0 0 0 0999 V2000 3.3909 3.8939 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 2.8915 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -2.0479 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.5686 4.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 -2.7145 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 0.0901 -0.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 0.4019 1.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.9932 -0.9816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.1339 -1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -0.6788 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 1.2568 0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5762 2.4149 -0.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5057 0.2340 -0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3344 1.7027 -0.9517 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2649 0.9832 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -0.0338 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 3.2585 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 2.3172 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -1.0531 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -0.6630 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.2212 3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.0912 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 -1.6152 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.0060 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -0.8742 2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -0.4572 3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -1.4509 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -2.3111 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 2.6118 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 1.5850 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 0.2746 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 -2.0550 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5745 -0.3749 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 -3.0303 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4339 -1.3895 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 1.4373 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 3.0795 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -0.4552 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 1.7534 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 0.2548 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 1.8913 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 2.6433 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 4.0289 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -1.0093 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -2.6461 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -0.1923 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 1.6271 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -2.3879 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 -0.6898 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.1828 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -3.9785 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 -1.3738 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 4.4271 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.6074 4.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -0.4022 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 -1.7535 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -3.0351 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -1.6722 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 3.5326 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 2.8602 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 1.3817 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 2.0389 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 0.4520 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -0.1387 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -2.3105 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -2.1599 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8217 -0.4126 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 0.6225 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 -3.0211 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 -4.0496 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4935 -1.2010 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 -1.3239 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 54661087 > 1.2 > 1 22 15 5 28 10 11 16 6 19 4 27 12 17 30 25 13 20 29 18 24 33 32 36 23 31 21 2 34 14 3 8 9 35 26 7 > 35 1 -0.68 10 -0.81 11 0.3 13 0.44 14 0.06 15 0.3 16 -0.03 17 0.28 18 0.57 19 0.69 2 -0.57 20 -0.15 21 0.62 22 0.3 25 -0.15 26 -0.14 29 0.3 3 -0.57 31 0.27 32 0.27 33 0.27 34 0.28 35 0.28 4 -0.57 44 0.15 46 0.37 47 0.37 5 -0.56 52 0.15 53 0.4 54 0.15 6 -0.66 7 -0.47 8 -0.73 9 -0.73 > 13 > 13 1 1 acceptor 1 1 donor 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 5 22 23 24 27 28 rings 6 5 10 32 33 34 35 rings 6 7 16 20 21 25 26 rings 8 6 7 11 12 13 14 15 16 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 03420FDF00000001 > 78.6343 > 65.979 > 10577160 103 17969518155146099996 11135609 12 18340195362823462741 11578080 2 16983769833714655817 117089 54 18265058110348796023 11991303 11 14274043016210777921 12166972 35 18131355210828392170 12293681 25 17897461694135278801 12633257 1 15267057086746687477 13690498 29 18040996194744680781 13782708 43 18060410331438008415 14040221 97 17843106255486850784 14068700 675 18413111632529888356 14340393 91 18335425638168662709 14931854 50 17458054981168523271 15183329 4 16370730292645367910 15775530 1 17679331751834925492 17138139 8 17676764284271062600 17909252 39 18411986870736527909 20775438 99 17823981353515471031 22393880 68 17749659715361171197 23559900 14 18340474583095824109 244849 19 17605853631274619586 3552219 110 17561087999682999400 4015057 19 18114479876844107292 42626532 9 17917703587972228801 469060 322 18270132193043008614 513532 50 18189044455449105498 57527295 17 17968661510247812730 6009941 240 17488184777686604145 6523845 18 16298683728241263873 6823239 73 18410844452802228533 70251023 43 18409169917408546552 > 666.03 16.04 3.93 2.82 9.83 1.72 -4.32 -17.86 9.56 -0.52 1.9 -1.07 -0.15 0.84 > 1409.813 > 369.2 > 2 5 10 $$$$