55551260 -OEChem-04252409483D 45 47 0 0 0 0 0 0 0999 V2000 1.9483 -2.8906 0.2143 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -0.6849 -2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.4320 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 1.5864 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 0.2332 -1.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -0.4509 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -0.7647 0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.4829 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 0.5327 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.3878 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 -0.4668 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.6489 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.7006 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -1.2805 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 1.9154 -2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -0.1987 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -1.7795 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 1.9687 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5773 1.0190 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -2.6343 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -1.1903 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 0.5609 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 0.7030 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 1.8150 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 1.3323 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -0.0404 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -0.2190 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 0.4449 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -1.3039 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 0.3038 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 2.4486 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 2.1028 -3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 2.0223 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 2.6904 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 -0.9268 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 -1.6364 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 -2.3007 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 -2.4457 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 2.9166 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 1.2279 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -3.4599 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.5159 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 2.8464 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5142 1.9120 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -0.8383 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 55551260 > 1.2 > 2 157 166 76 106 131 137 135 29 34 16 102 162 154 158 32 152 121 100 143 24 73 112 110 52 170 31 15 66 146 64 103 80 35 120 161 78 114 95 113 37 122 5 132 136 118 108 28 128 155 86 53 117 91 85 43 127 69 92 30 145 109 22 148 46 9 51 87 54 149 58 123 139 45 26 23 68 41 59 63 75 61 105 160 141 33 67 40 99 124 115 129 144 48 83 14 77 13 90 107 98 12 133 142 163 168 36 21 138 156 147 65 74 134 44 49 167 125 94 6 42 38 11 39 126 116 19 70 93 50 56 82 140 130 88 57 119 7 151 89 25 18 164 71 159 62 153 4 111 79 101 84 3 55 20 47 169 165 27 1 72 150 8 104 96 10 97 60 81 17 > 34 1 -0.08 10 0.57 11 -0.14 12 0.24 13 -0.15 14 0.05 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.44 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.28 31 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.12 9 0.3 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 14 20 21 rings 5 3 23 24 25 26 rings 6 8 11 13 16 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034FA51C00000002 > 67.0995 > 35.522 > 10 15 17240765116536134384 10369192 42 18130794485435824743 10670039 82 16773794775561183225 10730089 173 17560806515140765872 11497681 19 18341606079598644431 11578080 2 17896871063940840205 11796584 16 13614237088352742694 12082328 90 17632577180168322230 12236239 1 17918278636394516722 12403259 118 16515404045048338894 12516196 113 8286203834150344986 12643181 29 12823296793247386908 12760667 363 9655585114558882402 12788726 201 15840999862258334802 13631057 29 18269551801438855795 13690498 29 14404603481201624165 13782708 43 15792283783940443682 13947920 75 16056606426022041834 14251752 14 15985109587356984686 14849402 71 18267309901181935728 14856354 85 17702948166440760311 15081414 286 18408886209845674244 15183329 4 17988916778475200228 15188451 53 13695872549222572945 15728490 51 18270966856008732019 16126227 98 18267027331220010536 17349148 13 12757443726102801563 17857418 61 10737284649695934600 17913733 40 18259706675085503266 18222031 100 8862942754337166966 20281389 69 18040147440608624940 21033648 29 17386571250068187295 21033650 10 15985100804096513155 21756936 100 17917711309906395863 21927370 108 17678183904835332163 22393880 68 13254499960197665085 22956985 138 15289334407727359529 23081809 10 17703498918496987518 23198884 109 17489584588721026278 23389318 12 8718536213339751058 2838139 119 17917708020256852824 3009799 131 14117801323757717258 312425 54 14707477032873843952 4098825 35 17346607352494275830 4325135 7 18411698820513455639 5104073 3 16951399923439704257 5385378 56 18409168780187108738 57527585 21 16197333873535999769 59682541 35 17968385636388445859 59755656 520 18412825811157563474 633830 44 17987519208780957383 9953998 17 17967258602757923585 9996256 80 18409164450232229038 > 506.37 19.47 2.42 1.91 29.5 0.95 1.03 -9.29 -5.36 0.28 -0.03 -4.94 -1.22 -0.1 > 1067.529 > 287.2 > 2 5 10 $$$$