10159679 -OEChem-04202400193D 55 58 0 0 0 0 0 0 0999 V2000 -4.3923 2.6721 -1.8455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -0.3172 -1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 1.9882 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 -0.9248 2.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 0.9689 2.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -2.9245 -1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.4316 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -1.8908 -1.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -0.3458 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -1.1336 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 1.0756 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7776 -0.3673 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 1.7545 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -1.0606 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.3773 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 0.7775 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -1.6130 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -1.7269 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -0.5539 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6929 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -0.7077 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -2.9415 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 0.6036 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 2.7359 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.2434 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 1.5997 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 -0.0966 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 1.7462 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 0.8981 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2351 -0.7200 3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -0.2602 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -1.3318 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 -2.1079 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 1.0466 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 1.6848 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4559 -0.2920 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 -0.9279 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 2.7377 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 1.9270 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -1.1637 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -2.0636 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3359 1.4491 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -2.5085 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 1.6084 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 1.2199 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -3.9093 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 2.9725 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.6713 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 2.1807 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -1.0161 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 2.5168 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4317 1.0673 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0296 -0.8948 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 -1.4655 3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3154 0.2649 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 22 2 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 10159679 > 1 > 3 104 110 143 153 5 100 114 151 20 88 148 54 59 102 65 126 28 66 113 76 137 1 70 146 29 64 103 61 136 9 107 97 145 34 98 108 27 116 56 109 71 43 112 152 139 8 140 129 60 101 91 41 134 138 122 58 51 133 123 6 117 147 119 87 63 111 52 13 90 121 53 11 49 72 127 15 115 44 16 89 150 36 120 12 95 92 22 130 125 14 84 142 46 32 80 96 128 47 131 7 57 25 19 83 18 24 67 106 144 85 68 10 86 154 26 48 17 2 38 132 45 30 93 81 99 73 50 55 118 37 75 40 35 124 39 31 105 4 141 42 21 135 74 94 78 33 149 77 79 62 69 23 82 > 34 1 -0.18 12 0.27 13 0.27 14 0.28 15 0.08 16 0.08 17 -0.15 18 0.31 2 -0.36 20 -0.15 21 0.41 22 0.47 23 0.1 24 0.28 25 -0.15 26 0.18 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 4 -0.36 42 0.36 43 0.15 44 0.15 45 0.4 46 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.6 8 -0.62 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 22 cation 3 7 8 21 cation 6 15 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 6 5 9 10 11 12 13 rings 6 6 8 18 19 21 22 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009B063F00000003 > 113.2338 > 61.073 > 10 15 18409167714311999720 10319926 262 17822297864180359693 10693767 8 11674885523733887208 10906281 52 16917356956395627568 11646440 116 18202290173208108832 12035758 1 18410858754531621404 12107183 9 18411128152635756596 12403259 118 18259709986731797549 12422481 6 18335690659838215108 12760667 363 12757150160381598463 12895837 130 15195287530200144457 13540713 5 18121217842717048702 13583140 156 17385995157873510687 13673619 4 15574712512813268084 13690498 29 10879405324217873997 13782708 43 13984658149045465504 14020679 6 17895193346319095370 15021287 119 18040990782457893253 15188451 53 16878234147063347475 15475509 35 16515399699127107912 15519825 34 17386292107264357635 15840311 113 17632022952760611788 16067689 68 16082195313239305064 16110190 28 18335977649441864932 16994733 274 15195566775493112715 17913733 40 18201449038829781727 17980427 23 18059564845666577604 2026 5 13696133069734952992 21033648 29 18339927000809369605 21424621 283 16486987163160969587 21521239 73 8286202769214694384 21637258 2 15430037681555588583 21987483 16 17755314701532070867 22122407 14 16199861886579072282 23559900 14 17607833620695709527 23569914 152 11100896490691454315 249057 25 18267580397878554503 255183 313 18412823594896215751 2838139 119 15697990851704674850 397830 11 17313101994906806532 406291 66 15575290903659572155 4098825 35 13686029643884796053 4173938 188 17988923401953671683 42767 28 10879993566673941364 504843 32 17346023558774729327 5104073 3 18267581493517226938 6058803 2 17977099394982470342 6691757 9 18059848497706650566 6698420 124 17346333569783392891 7226269 152 17775280556158397360 > 581.72 21.22 2.7 2.27 12.2 0.41 1.37 3.85 20.95 -1.1 -1.56 -1.6 -0.58 1.92 > 1244.223 > 322.8 > 2 5 10 $$$$