60183874 -OEChem-05042419593D 88 93 0 1 0 0 0 0 0999 V2000 2.0333 -0.9509 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 1.4908 2.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 1.5542 2.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 1.9344 0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -1.5542 -0.5029 N 0 0 1 0 0 0 0 0 0 0 0 0 4.5095 2.0212 -0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 0.6848 -1.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7626 -0.7193 -0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2509 1.8137 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -1.8119 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 2.4087 1.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0009 0.7636 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.1441 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 1.5305 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -0.0915 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -2.1539 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -1.2796 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 0.0451 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -2.2439 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 1.3791 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 1.3074 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 3.6528 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -2.2371 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.9763 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 3.4437 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -1.4531 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -0.8375 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -3.3644 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4920 1.8773 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -1.5889 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -2.5698 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 -0.3545 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -3.5242 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4430 0.9831 -2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 -2.3311 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -0.2460 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -1.7302 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 0.3548 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 -0.3873 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7005 0.2356 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6894 0.2167 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9469 0.8550 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9251 0.8172 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1825 1.4554 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1716 1.4366 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 0.8946 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -0.7043 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 1.6550 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 2.7845 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -2.8053 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -1.8669 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 2.7045 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 0.4898 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 1.7815 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.1116 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -2.1993 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -3.0242 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.3349 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 1.2543 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 3.4616 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 4.0964 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 4.4098 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -3.3117 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -2.1706 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -1.6003 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -3.0689 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -1.6061 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 3.6276 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 3.7821 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.9825 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -0.7177 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4997 -1.8836 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -4.1278 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 2.9169 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -2.6943 4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1922 -1.0320 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -4.3963 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1939 1.3381 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 0.8248 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -3.3776 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 0.3437 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0196 -2.3229 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 1.4023 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5138 -0.2618 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 0.8789 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6952 0.8025 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3747 1.9378 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1336 1.9041 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 60183874 > 1 > 1 70 71 5 23 47 63 33 14 38 51 4 48 56 36 7 67 60 32 69 49 55 29 28 13 64 62 15 22 43 34 8 12 57 41 27 42 45 59 50 19 18 65 9 40 6 25 26 20 35 52 16 17 54 31 61 21 53 24 44 10 58 37 2 66 3 11 46 30 39 68 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396554200000001 > 146.2608 > 55.913 > 10190108 129 17967814950945846876 10483366 6 17917716799138220993 10816530 90 18344144791188953671 11181472 205 18335140831099384565 11456790 92 18339640045907764835 11828532 37 13757783888978249327 12013929 112 17346329167514976029 13811026 1 17704071811199205961 14117953 113 17418380185720570655 14400156 260 18413105074479039088 15183329 4 17989205950365614697 15320295 40 13830137165454636355 15392192 104 17749112218911213371 15439362 3 17829336027432194612 15461852 350 17917990616779392719 1577012 14 18335415777910746703 21133410 62 18115881843641447858 21792938 131 18201162036626054054 23576562 1 17631158862230234469 24893992 56 18060135480070656903 4093350 32 17022900146681531307 6081469 158 14692573200198782519 6086070 43 17845930853481935111 > 893.53 25.74 3.67 2.66 66.04 0.71 1.21 -8.43 -7.38 -4.14 2.01 -3.16 -0.2 -3.43 > 1948.062 > 486.7 > 2 5 10 $$$$