117754 OpenBabel01122615033D 37 36 0 0 0 0 0 0 0 0999 V2000 -1.2593 0.3793 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.4834 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.4299 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 0.2775 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.4872 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.6377 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 -0.3168 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 0.1784 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 0.6012 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -0.6983 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5934 -0.1948 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 0.0958 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 0.7416 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 0.9586 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 1.1041 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.1054 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -1.1760 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 -1.1158 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.0437 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 0.9253 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.9367 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 1.0889 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 1.1847 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -1.2888 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.2862 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 -0.9344 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 -1.0000 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 0.8196 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 0.8515 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 1.2682 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 1.2340 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -1.3627 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -1.3408 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6994 -0.8475 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4537 0.4814 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -0.8166 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2564 1.3147 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 3 0 0 0 0 13 37 1 0 0 0 0 M END > 117754 > 0.8 > 1 104 30 226 57 295 2 125 201 170 43 96 284 224 11 135 196 112 46 13 59 157 66 7 83 220 212 161 187 85 113 17 134 164 262 60 272 138 288 126 213 95 80 100 190 199 280 37 146 155 26 215 294 3 129 41 34 195 179 63 181 78 270 287 130 114 48 4 23 292 16 117 245 20 172 25 168 169 222 228 230 192 291 42 82 151 31 243 184 254 12 75 174 242 238 8 210 247 71 97 22 160 223 105 39 285 203 24 10 72 28 70 277 251 141 276 191 166 93 171 208 73 6 275 229 49 15 36 178 253 176 51 61 252 119 89 9 110 186 180 204 5 69 250 289 144 44 111 143 118 267 18 278 67 209 79 123 68 94 98 52 50 202 62 188 65 115 286 19 102 124 293 182 103 152 225 106 183 283 53 107 259 132 159 149 122 108 56 64 109 240 290 92 237 140 38 120 154 136 76 264 258 163 175 81 158 84 121 221 86 177 197 198 139 128 227 239 211 217 233 281 40 58 248 14 260 232 205 193 173 54 45 216 101 142 27 235 219 167 91 150 271 156 249 165 194 282 32 279 77 21 116 269 234 47 147 133 35 256 87 189 236 127 218 274 200 263 88 145 206 257 162 207 137 231 214 33 241 90 29 273 255 55 268 265 261 153 246 131 99 244 266 148 185 74 > 4 10 0.2 12 -0.2 13 -0.18 37 0.18 > 9 > 2 1 11 hydrophobe 1 13 hydrophobe > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001CBFA00000001 > -2.5947 > 10.149 > 10968037 39 18343582941411713823 11315181 36 18273498983962874897 12091667 2 18410293610688597179 12714333 28 18259985972434127386 13533116 47 18339355263284594354 14123256 10 18273496771047265441 1420 363 11024107655280198092 14251764 18 18411138026190225977 14251764 46 15430036556717034739 14729087 3 17095517375659728917 17834076 25 18410292510180021735 18006028 8 17561362881257559769 20281389 69 17894346670631051076 20767249 213 18410575088963320966 21130983 4 18334016099149222756 21150785 3 17704071806603434828 220451 1 16272204171880747502 22224240 67 16732701670675782690 23035841 295 9655575205847583109 23402539 116 18411133653813363503 23521765 1 18341895190350960099 246663 6 12823296814389738229 33532 11 10591770870309324772 33684 2 18408602556871904363 42788 4 18410575076073150825 4463277 17 18411136926615450480 8209 1 18410855460128168300 > 267.53 22.87 0.84 0.62 2.11 0 0 -2.61 -1.16 -0.25 0 0.01 0 -0.03 > 477.709 > 172.9 > 2 5 10 $$$$