56981261 -OEChem-05042402203D 50 52 0 0 0 0 0 0 0999 V2000 1.6969 -2.0028 -1.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 2.4699 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 0.2634 -0.9648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.2079 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.3364 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 0.2475 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -2.4691 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -1.0601 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 -2.3751 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 1.4188 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 1.4084 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -0.9961 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -2.0326 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 -2.6305 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 1.3255 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -1.0789 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.3187 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 0.0819 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 2.0237 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -1.9455 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -2.5434 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 1.9814 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -2.2009 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 1.5262 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 2.3967 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 1.4862 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 2.3568 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 1.9016 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 1.2903 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.4539 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -2.7504 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -3.2629 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -0.4587 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 2.3850 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -1.9085 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -1.8278 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -2.8953 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 0.6447 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 2.2294 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.0472 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.0173 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 2.6596 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.6761 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -2.7400 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -2.1307 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 1.2104 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 2.7527 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 1.1344 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 2.6793 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 1.8703 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 3 0 0 0 17 38 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 56981261 > 1 > 1 138 79 17 68 91 141 84 116 177 71 182 35 73 59 165 9 99 106 183 153 194 196 174 72 145 109 163 125 175 49 42 117 127 53 95 152 97 44 36 192 186 63 108 85 88 5 154 78 178 60 56 39 160 20 169 136 189 180 188 139 124 167 92 137 86 132 195 37 133 113 82 118 13 130 74 105 126 54 69 89 6 76 122 176 67 191 111 131 190 107 197 52 61 166 179 184 3 142 119 26 38 140 94 172 40 83 81 164 187 147 150 2 33 148 15 156 158 110 19 23 46 62 144 12 75 146 185 135 32 80 120 51 47 157 121 128 66 25 98 115 16 129 43 199 30 123 198 7 27 93 112 57 168 22 170 173 193 10 100 104 4 171 114 87 34 159 155 55 96 149 21 48 102 50 65 151 11 143 58 101 181 14 161 70 24 41 28 64 77 162 45 134 90 103 29 31 8 18 > 46 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.18 2 -0.57 20 -0.15 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.42 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 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 0.44 50 0.15 6 -0.14 7 0.44 8 0.69 9 -0.14 > 9 > 6 1 1 acceptor 1 2 acceptor 1 4 donor 6 22 24 25 26 27 28 rings 6 6 11 12 15 16 18 rings 6 9 13 14 20 21 23 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0365770D00000001 > 79.5602 > 30.447 > 11578080 2 17917999338771299970 12107698 1 18338231695418145695 12422481 6 18336276673211880802 12838862 33 18337378367558950629 13140716 1 18409453617184273468 14251764 38 18341612680556799720 14466204 15 18407757045151633218 18603816 31 15574713595361870552 21033648 29 17845639444140335458 21236236 1 18409445907712124150 22182313 1 18128840606319004398 23559900 14 18268729246502372438 25147074 1 18041853912598541612 3052486 1 18334294288164579320 3383291 50 18411421735299504131 392239 28 18343026605138723385 4340502 62 18339366244977691733 460360 51 18115317790234345316 469060 322 17168150061639804887 5104073 3 18337657695093971624 5171179 24 17843950675447009441 56638632 10 16626288904168828896 9981440 41 18334017177249954827 > 554.53 13.8 3.75 1.44 14.67 0.88 -0.12 -3.19 -4.18 -5.17 -0.38 0.05 0.16 0.09 > 1185.066 > 305.3 > 2 5 10 $$$$