53949403 -OEChem-04232403163D 55 58 0 1 0 0 0 0 0999 V2000 -1.4181 -0.3660 -1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -0.8040 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -2.7416 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 3.8994 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -1.0824 1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 -0.0297 -1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -4.9560 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 1.0417 2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 2.1329 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.0895 -0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 0.4336 -1.7250 N 0 0 1 0 0 0 0 0 0 0 0 0 5.0910 2.2602 -1.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -4.3480 -2.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 1.3290 0.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2659 2.3318 -0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5041 -0.1522 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7860 1.8268 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.8147 0.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0215 -0.3571 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 0.2557 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 3.0383 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -2.3501 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -0.5168 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 0.7010 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 2.8986 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.6560 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.5323 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -0.0749 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -1.3867 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.0058 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -4.0911 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -0.1661 3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.8832 4.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 1.5692 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 3.2943 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 1.8718 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 2.4653 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -0.5145 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -2.7143 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -2.7995 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 1.1742 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 2.1463 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 2.5999 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 3.8579 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 -0.2044 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -0.9648 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -1.2722 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -2.4508 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 0.2300 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 1.2368 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -5.2965 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -3.5968 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -1.6259 4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -0.1638 5.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -1.3593 4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 32 33 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 53949403 > 1 > 1 86 65 56 90 66 21 111 40 94 44 5 39 29 47 6 83 113 34 64 30 92 32 7 49 91 78 53 52 60 8 57 67 101 84 48 80 3 16 89 63 51 33 96 104 45 35 62 54 9 70 17 112 85 99 106 100 50 59 36 26 31 75 23 46 105 18 93 76 55 14 24 108 41 109 74 20 58 38 79 28 103 27 110 43 72 19 10 98 42 102 37 22 12 77 95 68 71 13 107 69 87 11 4 73 88 81 82 61 25 2 15 97 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.17 13 -0.8 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.14 28 -0.15 29 0.06 3 -0.43 30 0.48 31 0.78 32 0.66 33 0.06 34 0.1 35 0.1 4 -0.57 41 0.15 45 0.15 5 -0.23 51 0.37 52 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.16 > 10.8 > 8 1 13 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 11 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 10 11 14 15 16 17 rings > 33 > 0 > 4 > 0 > 0 > 0 > 1 > 10 > 033733DB00000001 > 110.4086 > 41.245 > 10764073 3 13645655787192458630 1100329 8 17902242430906884485 11578080 2 17557456230877035097 12160290 23 18192687111897756799 12788726 201 18266451195036859423 13140716 1 17758978294758431164 13583140 156 17416951842943957567 13911987 19 18336818797454479351 13965767 371 17751650840187001780 15219462 58 17700681884018172297 15297060 5 18270696293699375737 20511986 3 17822278136952763252 23419403 2 15958570928289326126 23559900 14 18051689949872161215 2748010 2 16673013273265449853 283562 15 18341061778434412933 3380486 145 17473285626125274057 34934 24 17822854311353010358 5081480 168 15698002963650255904 > 606.38 8.48 4.56 2.76 2.22 4.12 -3.09 -7.64 0.52 -2.83 1.55 3.43 0.7 -2.23 > 1308.95 > 327.6 > 2 5 10 $$$$