44201644 -OEChem-03282415413D 82 85 0 1 0 0 0 0 0999 V2000 6.8856 -5.3142 -1.8029 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 1.1128 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -0.3147 -1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 1.5199 2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -1.5733 0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 3.9350 0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.6216 -0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 0.2531 0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.6377 1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7845 -0.3462 0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5314 -1.4007 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.5490 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -0.5469 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 0.4385 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.0844 2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 2.4460 0.0074 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7052 0.3132 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.7834 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.4007 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.4474 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -1.1674 2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -0.3965 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 -1.8195 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 3.4063 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -0.4131 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 1.6483 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -2.8360 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -1.9832 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 2.9507 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 4.7462 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4093 -1.1166 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 2.5923 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -4.0163 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 -3.1635 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 3.8353 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 5.6308 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -4.1800 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3290 -0.4410 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0874 -2.4454 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 5.1753 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9268 -1.0942 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 -3.0987 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 -2.4231 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -1.1559 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -1.3349 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 -2.1936 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -0.7283 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -1.0113 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.4195 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -0.3027 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 0.2796 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 0.7502 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 1.3323 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -2.5619 3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -2.8931 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 2.7571 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 1.9614 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 3.4050 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.3854 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.2479 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 2.0650 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4547 0.3087 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 -1.1464 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6474 1.7959 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.9161 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -2.7176 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -1.1994 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 1.9155 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 5.1128 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 2.4799 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 2.4105 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -4.8055 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -3.2918 -3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 3.4814 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 6.6743 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5991 0.5907 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -2.9873 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 5.8642 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6447 -0.5691 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4353 -4.1338 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 4.5080 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0706 -2.9321 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 81 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 23 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201644 > 1.4 > 1 77 22 85 13 177 7 94 95 76 143 140 139 97 100 184 154 63 93 33 189 145 156 115 128 70 157 75 138 55 62 29 170 10 83 96 43 112 20 171 121 15 168 110 196 74 180 101 193 30 198 21 165 46 50 158 125 149 64 111 19 132 183 84 103 201 60 3 41 195 182 37 164 88 120 146 118 129 187 57 123 31 197 106 114 78 175 28 24 58 133 26 117 81 67 169 136 147 2 167 116 12 144 119 122 190 126 52 92 127 107 90 186 151 17 150 102 130 56 148 160 47 82 5 36 152 32 27 137 45 72 135 98 142 86 91 162 54 87 131 134 49 16 66 51 179 25 113 124 23 6 69 192 99 109 161 11 173 8 38 34 188 174 18 48 191 104 53 155 35 194 71 166 80 105 153 39 178 89 73 159 181 4 40 65 199 44 141 200 59 9 14 176 185 172 163 42 108 79 61 68 > 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 11.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A276AC00000001 > 97.3489 > 45.673 > 10554248 39 18337103575171135733 11297010 23 18191026909986484828 12522641 126 18341894138131848575 12522641 68 17470463184631741676 13008946 170 18200021997038026472 13726171 33 11458715984663439441 13782708 43 17274818104345840219 15336146 87 17385710379887757301 1577012 14 18340210804101745345 16994733 274 12685104691047546071 21362857 166 18201994456684490431 249057 25 18201728362080397993 255183 451 18410577250086414140 4516262 110 18118399781072156228 6086070 43 18189042110798342709 9831232 110 18408322211229791914 9962374 69 18411410743871207342 > 838.34 25.53 7.18 2.35 50.49 5.64 -0.28 -21.06 13.89 -17.84 3.98 -0.56 -1.33 -3.36 > 1765.26 > 468.1 > 2 5 10 $$$$