5960404 -OEChem-04232402543D 38 39 0 0 0 0 0 0 0999 V2000 6.4797 2.5927 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8241 0.7715 -1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 0.8907 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 0.9547 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.4224 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -0.4553 -0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -0.9735 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -1.0961 -0.8484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -1.3468 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.5977 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -0.2459 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.7780 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 0.0716 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.4333 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.1307 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -1.0896 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.6411 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 1.2905 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 0.4695 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -0.9560 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 0.2635 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 0.4475 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1131 0.5938 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -0.5805 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 1.4099 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -0.0182 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 -2.4595 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 -0.3604 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -2.1181 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 -0.7219 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7409 -1.5711 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2261 0.3529 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.5012 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.9667 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -1.9051 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -2.1888 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 3.0024 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6068 1.0340 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 38 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 24 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 M END > 5960404 > 0.8 > 2 202 166 247 156 189 5 127 161 240 12 253 11 219 7 218 190 187 179 6 255 125 20 227 164 214 136 81 223 233 78 197 15 139 213 1 215 251 70 109 220 235 163 258 244 53 208 50 204 144 52 112 23 200 243 188 3 225 65 196 117 178 4 211 13 193 100 236 170 158 159 234 217 176 21 129 32 165 80 48 203 86 160 216 257 95 261 177 118 145 14 210 84 207 146 140 230 116 38 85 221 153 167 199 192 42 93 175 155 212 103 22 249 113 239 151 250 131 252 262 51 149 130 206 61 231 10 169 89 194 56 142 256 171 57 138 201 94 58 114 92 185 106 248 72 135 232 184 180 128 224 79 76 67 157 148 168 121 66 259 74 183 110 152 77 59 97 105 238 122 96 88 147 33 172 222 115 245 104 260 91 30 54 242 107 132 173 124 44 241 246 62 209 82 69 45 28 141 186 49 27 229 198 68 63 254 237 98 8 41 181 226 18 150 47 99 83 191 154 195 55 60 17 39 64 43 205 126 119 9 36 102 19 29 73 123 90 46 174 87 137 26 133 134 120 31 143 35 108 37 34 24 182 162 228 75 25 111 101 16 71 40 > 36 1 -0.53 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.05 17 -0.05 18 0.09 19 0.09 2 -0.53 20 -0.14 21 -0.14 22 0.54 23 0.54 24 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 37 0.45 38 0.45 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 6 > 11 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 10 12 14 18 20 22 rings 6 11 13 15 19 21 23 rings > 24 > 0 > 0 > 2 > 0 > 0 > 1 > 450 > 005AF2D400000002 > 56.3754 > 58.962 > 10 15 17894352189310416535 10066227 49 10880005648517665444 10087517 78 17846503582807248017 10454371 7 13901641688312383523 11315181 36 18060135454105830103 11524674 6 15936415550399976131 12166972 35 10809348836361911126 125118 31 17967253083208366892 13533116 47 17895188862764011722 13673619 4 10953457440047030846 13885169 127 15719389508703147319 14178184 131 11386956384237165673 14251764 18 17917709102103106843 14251764 46 17988924465807471590 15183329 4 17561366188107837329 15348495 7 17241055416974254320 15461852 350 16415473879113220063 15690457 1 11602538736879178416 15716309 27 11674881087159277239 16989713 51 16486397937067273807 17093844 174 17530964683996274499 17134984 74 12391518585994899380 1818759 1 11746934261828884160 195137 175 17989488532483947553 20157964 124 18411419493278940342 20281389 69 18333732407441788940 21150785 3 15339119052349016535 21267235 1 7781521434438734878 22224240 67 17894912932136431867 22956985 138 12903476411482771568 23035841 295 12612756813455299355 23081809 10 17131837529784684279 246663 6 7853854996561267526 33532 11 8646773287468812484 397830 11 17459200740170335664 4093350 32 17095796629748010002 4325135 7 17918275341933112908 4340502 62 17458063764128951394 504843 32 18200872976310142903 5758199 1 17846781793329179751 636775 8 16271633591162826989 68570916 9 17023761154522831518 9953998 17 17749115496255577515 > 444.64 29.9 1.42 1.18 2.35 0.45 -0.15 10.77 -4.18 -2.82 0.13 2.41 0.1 -0.6 > 941.647 > 245.2 > 2 5 10 $$$$