60157294 -OEChem-05112416253D 74 78 0 1 0 0 0 0 0999 V2000 3.1096 -1.8709 1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -2.6027 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 2.8683 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -1.5849 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 4.0499 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -0.2637 1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 1.5450 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -1.0616 -0.5597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.6050 0.8196 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9311 -1.5484 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -0.8646 0.7231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9563 -1.3200 1.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1431 0.0408 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 0.4341 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -2.1810 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -2.7394 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 0.9284 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2507 0.2721 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -3.1558 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -3.5245 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 1.8692 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.6359 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -2.4671 2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 0.1678 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 2.4756 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -0.3931 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 3.5570 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -3.6476 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 4.1860 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 -1.6985 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 5.1258 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 5.0039 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 -0.7625 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6613 0.0200 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 -0.6758 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7502 0.8895 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 0.1936 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5054 0.9763 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 -0.8262 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -0.4588 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -0.5940 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -0.7019 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 0.6727 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -1.4476 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -2.7492 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -3.3811 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 -2.4288 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 1.5865 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 0.9990 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -2.6759 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 -4.0377 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -4.6016 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 -3.2385 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -3.4048 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -2.2279 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -2.7006 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -0.6236 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.8616 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 2.9652 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 1.9373 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 -3.2366 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -4.1803 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -4.3498 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -1.0984 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 3.9982 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 -2.0834 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 -2.5660 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 5.8066 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 5.4964 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 -0.0392 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 -1.2789 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0105 1.4984 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7597 0.2616 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3533 1.6532 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 64 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 29 2 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 60157294 > 1.2 > 17 8 116 42 96 48 21 37 61 68 43 118 110 55 38 46 83 85 101 4 36 34 70 99 57 33 98 97 62 5 73 6 95 105 117 27 9 113 35 114 59 120 108 74 1 94 71 64 40 87 63 115 88 54 30 82 18 111 24 45 52 79 86 109 112 28 65 11 100 58 103 15 91 13 32 47 3 123 60 26 107 78 10 31 102 66 44 90 119 104 12 72 80 76 39 77 53 67 7 2 89 51 75 23 106 121 50 92 29 69 81 56 25 14 22 19 41 122 93 20 16 49 84 > 41 1 -0.56 11 0.42 12 0.28 14 -0.03 17 0.06 18 -0.29 2 -0.43 21 0.57 22 0.66 24 0.06 25 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.44 31 -0.15 32 -0.01 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 49 0.15 5 -0.28 6 -0.57 64 0.37 65 0.15 68 0.15 69 0.15 7 -0.47 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 9 0.2 > 12.2 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 10 15 16 19 20 rings 5 5 27 29 31 32 rings 6 1 9 11 12 14 18 rings 6 33 34 35 36 37 38 rings 6 7 9 13 14 17 21 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED6E00000011 > 91.8273 > 55.846 > 10032420 55 17531524261524675274 10050765 1 18266459996015828631 10169797 241 18114449102975923029 10411042 1 18267022761469590486 10554248 39 18270950332989366045 10816530 90 18334575776379788700 11115154 58 18337401431031683036 11621639 179 18259982665019640756 12166972 35 18272932687512576809 12741549 16 18059284358822398144 13540713 4 17896616169830955451 14068700 675 18058733489973462066 14117953 113 18340765936961415927 14675019 173 18342176618236460014 14955137 171 18339931415587103378 15001296 14 18336539512826537067 15183329 4 18335132061118914359 15324884 4 17838863020761012472 15439362 3 18337391668133747448 15840311 113 18408041832492556925 15927050 60 18051694639981931262 18681886 176 18341325609105457162 20775438 99 18120928662485417678 21033648 144 18042955649340740317 21033648 29 16950842617832945665 21583282 1 18189344630982793252 22311459 1 18337953394401544367 23559900 14 18412824690524546707 249057 25 17775295945727936793 255183 451 18200601294137252740 3411729 13 18263075681575958721 4144715 1 18043819890923701579 6086070 43 18263637360419494545 6700243 42 17483985700168065758 70251023 43 18410294683607768024 > 736.84 18.38 5.89 1.61 46.24 7.76 -0.38 -4.9 5.13 -14.09 0.61 -0.55 -0.88 0.64 > 1589.797 > 401.4 > 2 5 10 $$$$