59068564 -OEChem-03282411593D 51 55 0 0 0 0 0 0 0999 V2000 6.0327 -3.8065 0.1849 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 2.1969 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 1.7986 1.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.6976 1.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -0.1486 -0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -1.2449 -0.8861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -1.3278 -2.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 0.9671 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 0.7328 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.1726 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -0.4385 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 2.9236 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -0.2142 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -0.8524 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.8896 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -0.3245 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -1.6904 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 2.7718 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 3.8029 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -1.4093 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 -0.9704 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -1.4621 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -2.8281 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 3.4992 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 4.5302 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -2.7140 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 4.3784 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -0.6748 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -2.6610 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7011 -1.1922 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 -3.1785 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8850 -2.4438 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.2417 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -1.2046 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 0.0533 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 0.6435 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 -1.8011 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 2.1922 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 3.9355 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.7993 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -1.3196 -3.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -1.3739 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -3.8028 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 3.3992 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 5.2139 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 4.9483 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 0.3008 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -3.2439 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5596 -0.6205 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9257 -4.1534 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8867 -2.8468 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 15 2 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 39 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 59068564 > 0.8 > 1 66 68 60 69 75 71 102 111 105 70 80 91 33 106 99 23 12 47 78 30 21 32 53 82 112 97 34 20 83 14 46 89 38 81 43 49 61 19 77 85 40 103 16 64 22 73 39 94 35 63 101 84 88 86 96 76 8 10 98 107 65 100 9 45 27 31 5 58 28 90 104 95 48 52 79 67 41 2 26 114 44 87 37 110 62 54 50 57 72 42 4 29 51 6 11 15 3 55 108 113 18 25 17 56 36 74 93 59 13 24 109 92 7 > 49 1 -0.19 10 0.36 11 0.05 12 -0.02 13 -0.15 14 0.51 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.14 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.87 7 -0.62 8 -0.2 9 0.17 > 6 > 8 1 5 acceptor 1 6 donor 4 5 6 7 15 cation 5 2 3 4 8 9 rings 6 11 16 17 22 23 26 rings 6 12 18 19 24 25 27 rings 6 20 28 29 30 31 32 rings 6 5 7 10 13 15 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0385509400000001 > 102.9183 > 40.599 > 10119406 146 17335900085368344550 11421498 54 18261682587912176748 11991303 11 17900819349270252117 12422481 6 17775567524725216735 12788726 201 18337126591605644622 13135754 10 18337668594924350764 13583140 156 18119796161630118151 13965767 371 17416959715576897656 14068700 675 18040436589979698070 14400156 188 18190190163888640083 15420108 30 17343777376809771972 15721738 202 17748831847429231622 15775530 1 17626121745121520199 1979834 28 17702121351065821869 21304303 94 10953726829312376157 23559900 14 17970349441787045347 3380486 145 18055887000409211333 3886686 26 17616254676092572494 4144715 1 18043251439427773931 57816373 69 18341053016549350415 59520757 100 18117561726554229557 86090 222 17314221353578848067 > 621.39 13.62 5.82 1.77 10.37 6 1.28 -20.18 -5.58 1.54 -1.66 -0.11 -0.06 1.48 > 1385.374 > 329.6 > 2 5 10 $$$$