2807147 -OEChem-09202601243D 39 40 0 1 0 0 0 0 0999 V2000 0.9555 -0.4996 1.6818 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.9080 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 0.4555 2.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -0.3058 0.6536 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.9383 2.1382 -1.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -4.2780 -1.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.0504 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -1.3670 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -0.0007 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 1.2983 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -2.4284 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 1.3276 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.9502 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 0.7783 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.7206 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 -0.5571 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 0.9405 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 1.8864 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 1.1983 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 1.1834 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -3.4617 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 1.7792 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 1.1863 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 1.8139 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -1.8394 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 -0.9375 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.8996 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -1.9613 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 2.0769 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -1.9942 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 2.7644 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 -1.3002 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.4839 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 2.1864 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 1.4880 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 2.0468 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 0.3869 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 0.9169 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 1.9907 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 1 0 0 0 0 5 22 2 0 0 0 0 6 21 3 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 2807147 > 0.8 > 1 234 138 252 18 157 125 76 17 235 148 213 255 256 220 257 68 249 126 10 202 133 39 253 19 100 16 190 60 240 119 51 165 77 167 193 158 6 206 191 139 14 222 24 33 111 183 248 55 35 62 12 63 129 135 112 143 26 250 154 113 153 168 204 161 64 75 147 98 120 40 226 109 244 104 140 28 251 108 215 88 141 90 225 92 150 132 194 93 127 8 152 144 71 178 53 214 210 232 30 172 136 159 229 188 46 121 83 52 218 70 38 69 97 211 208 45 20 116 186 114 254 87 195 74 27 102 205 224 72 145 34 2 54 169 207 230 50 142 216 25 189 59 65 162 174 175 196 242 86 22 80 3 166 57 44 192 200 239 212 156 31 79 227 58 223 84 199 237 219 101 43 99 61 173 41 241 198 82 91 106 94 85 221 243 37 155 124 137 110 231 11 238 258 4 176 185 228 151 217 47 247 128 149 180 182 21 107 209 197 233 177 42 81 236 118 131 5 67 130 123 117 48 187 203 181 7 56 36 184 146 201 13 245 179 105 122 95 15 246 115 66 32 96 103 78 164 9 73 134 49 23 163 29 89 160 171 170 > 30 1 1.45 10 -0.14 11 0.2 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.14 2 -0.65 20 -0.15 21 0.36 22 0.16 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.85 5 -0.62 6 -0.56 7 0.5 8 0.36 9 -0.01 > 6 > 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 5 10 17 18 20 22 rings 6 9 12 13 14 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002AD56B00000001 > 41.7292 > 30.467 > 10498660 4 18260264131475137061 11488393 25 17978808821936908931 11578080 2 17558830826042613232 12788726 201 18193260009222555243 12969540 114 18335975390109946645 13149001 5 17845924225508751361 13681431 1 17116905926083533251 14251757 5 18196082460034783679 14840074 17 18259985968793463701 15534591 1 17967537895469221970 15842332 3 17969197058510716130 16752209 62 18268127890672373311 17980427 26 16806152247072294947 19784866 240 13470693624648552900 20602899 9 18060141998887020083 20871999 31 18340207495921502894 21713013 43 17844259625550805054 21756936 100 17458635566067699288 22620623 9 18199190765930390166 22907989 373 18199462345618715463 23227448 37 17895769498501025804 23419403 2 12599607770778240283 23558518 356 17608375958304498256 23559900 14 16953646157318717505 25147074 1 18041824195524635146 26353 1 17620455240365700247 2637199 183 18262806150945197472 26918003 58 11167935827624053412 3060560 45 18193266395405686686 340366 18 18337390418857583238 3552219 110 15000259618966136642 3729539 64 17909571475023662814 458136 41 18127694825493545915 469060 322 14346641673286585315 5104073 3 16443913722187072953 633830 44 17312822684762008898 6442390 28 17240778267298630082 6913067 236 13262401098173570217 7399639 24 17267490026227848344 7808743 9 17386583478151763644 81228 2 18123166155984112099 > 429.92 9.67 3.47 1.83 3.96 4.51 -0.65 -6.8 4.74 -4.02 1.91 0.62 0.25 -0.79 > 885.275 > 246.2 > 2 5 10 $$$$