60286859 -OEChem-04242406073D 47 49 0 0 0 0 0 0 0999 V2000 -0.5114 1.0993 1.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -1.4071 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 1.8791 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.2884 -0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -0.1051 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 0.3058 0.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -0.2548 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.6368 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.3149 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 1.7920 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -1.0351 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 0.3542 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -0.3499 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -2.4660 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 1.6294 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 1.3691 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -3.4596 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 1.5843 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -2.8019 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 2.8591 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -4.7890 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 2.7691 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -4.1312 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 4.0440 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -5.1249 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 3.9990 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 0.0011 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -1.3421 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 2.3346 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 1.8565 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.8464 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -0.8614 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -0.4083 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 0.5158 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 1.1646 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 2.8349 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.0723 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -3.2107 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.6354 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -2.0788 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.9115 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -5.5627 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 2.7342 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -4.3933 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 5.0016 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -6.1598 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 4.9216 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 60286859 > 1 > 1 195 103 35 53 210 72 59 162 205 60 91 109 69 75 133 110 201 193 181 98 156 204 178 3 76 73 48 17 171 206 185 99 33 6 28 150 49 151 12 172 179 4 142 131 25 21 112 64 135 132 121 96 71 67 31 79 196 108 130 127 200 164 120 138 119 114 154 126 211 158 209 122 5 203 89 87 9 38 23 32 106 61 57 26 74 174 102 94 42 144 194 34 81 140 190 123 39 84 191 188 128 41 20 147 186 160 152 137 105 208 166 118 107 173 2 177 189 78 165 100 85 56 18 24 149 199 180 136 207 95 187 182 86 15 143 155 7 145 29 8 54 62 157 77 170 129 70 43 111 97 11 14 125 47 184 80 22 176 169 92 63 36 146 16 37 139 50 44 66 134 45 40 104 30 161 153 198 115 13 93 58 88 82 52 27 192 68 55 183 113 83 167 117 46 175 51 124 116 19 148 65 10 197 202 90 101 168 159 163 141 > 37 1 -0.57 10 0.06 11 0.44 12 0.44 13 0.69 14 -0.14 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 -0.49 7 0.36 8 0.3 9 0.57 > 7.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 14 17 19 21 23 25 rings 6 15 18 20 22 24 26 rings 6 4 6 8 10 13 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0397E78B00000001 > 69.5329 > 35.522 > 1100329 8 18411415146830169554 12160290 23 17481405489384227258 12293681 160 17846224409664294696 12553582 1 17620770383274753475 12730499 353 18410018736596904009 12788726 201 17545581814276353530 13757389 114 17902809787560614084 138480 1 18122905322161010422 13955234 65 18337957783725479243 14068700 686 18336271253728148163 14114211 80 18265913521087872453 14790565 3 18267305520098593469 15230672 131 18263370343288821420 15664445 248 18126013667724861782 15927050 60 18266738164231490846 1813 80 17697031431977726455 18785283 64 18266735792860469151 20600515 1 16887481877023237872 21033648 29 18196649816218786848 21049683 271 18117570526487947646 21120745 212 17404597571839789614 22033318 11 17267813978959151345 23366157 5 18266183829127494321 23559900 14 18337668594929599595 23929065 36 17262976552697751768 3178227 256 18409738335388274450 3610482 184 17245556943209464892 3729539 64 18268172919509970854 38695281 34 18410574037034183976 4058900 60 18338250330891060824 59025328 239 16974993162418191655 621550 34 18334013900163053141 6442390 28 18265053707262667988 6679774 75 18188194452269917738 7399639 24 18262811795028194299 77188 2 17834111944711598158 7808743 9 17759521458415717988 79837 15 18121779705579422136 81228 2 17258481770384785010 9658208 31 18053946431490856384 9841814 1 18122626041923559915 > 502.52 9.29 7.13 1.22 11.72 8.9 -0.07 -13.78 -0.57 -7.32 -0.39 -0.1 0.48 0.35 > 1069.593 > 275.5 > 2 5 10 $$$$