6741386 -OEChem-05052415303D 38 39 0 0 0 0 0 0 0999 V2000 6.8522 -1.9948 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 2.1389 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2379 0.4191 -1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1698 -0.4618 -1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -1.1405 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.4238 1.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.6706 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.2260 1.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -0.3453 1.5991 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 0.5577 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.0897 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.7179 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 1.2241 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 1.7783 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -1.2381 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 0.6073 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 0.2668 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 -0.7887 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 1.0672 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 1.7466 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 -1.4334 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 0.4543 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 -0.2891 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -0.6199 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -1.6341 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 2.2114 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 2.7282 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -2.1001 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 1.5638 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.2625 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 2.6510 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4624 -2.4191 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.3805 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -1.6490 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 0.1774 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 0.0578 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -2.6994 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2598 1.7980 -1.0173 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 3 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 3 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 > 6741386 > 0.8 > 1 205 212 241 10 125 103 68 197 138 179 40 221 257 173 253 261 6 207 189 248 80 13 7 223 252 2 216 265 201 256 234 236 4 203 217 50 112 11 162 165 219 140 237 18 115 233 188 77 226 200 215 230 86 71 163 251 119 176 17 202 211 187 5 194 255 54 129 155 12 161 222 206 220 263 65 193 214 79 146 171 177 166 120 218 228 108 145 84 266 260 3 198 210 153 37 192 118 97 85 178 98 249 141 148 95 100 91 264 48 250 41 231 209 106 53 175 246 9 168 181 242 42 259 156 70 159 110 139 245 169 52 213 204 142 43 57 90 232 62 116 56 94 117 32 150 186 131 66 127 137 180 128 195 81 113 72 184 122 151 134 75 45 147 172 158 96 99 160 185 133 89 225 76 109 239 29 93 73 244 107 59 224 82 123 262 46 24 243 190 174 247 199 235 196 143 152 22 182 34 14 144 238 63 126 132 101 258 28 83 64 102 149 183 49 154 61 55 16 67 227 15 44 157 208 191 240 8 87 38 78 25 35 105 47 170 27 254 31 124 92 51 58 135 167 60 30 88 121 111 21 36 33 130 136 20 74 23 229 164 19 114 104 69 26 39 > 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 > 0 > 2 > 0 > 1 > 450 > 0066DD8A00000001 > 56.3722 > 58.962 > 10 15 12829490342103970635 10066227 49 17774727459229660286 10454371 7 18337108973882586837 11135609 127 18339922749398953268 11297750 10 13914822552117640426 11386260 185 18342745152476093076 11719270 70 17489869311036547606 11991303 11 17774715476107348671 12082328 90 18060137631306089581 13177829 20 8286195050319427122 13668630 136 16487262062584616556 13673619 4 14836404731085400499 13685833 64 14620796007163756322 13885169 127 12607415373404701547 14251752 14 17917991676438561878 14251764 18 12468360163150497931 14933364 13 18408604768658723041 15183329 4 18343304747357494520 15419008 91 13038619579458030082 15461852 350 15791735230970599147 15716309 27 11743838075665685595 1577012 14 17894905218458914795 17093844 174 10952056641855211739 1818759 1 14692577636662778620 18335252 114 18334855026558334132 190975 80 10015575104101398456 2026 5 15338846334731781445 21150785 3 18342458157584620450 221357 26 18411419506095420024 22224240 67 11386365950249206465 22956985 138 15049238194177267756 23576562 1 18190178082545594957 246663 6 15339122359711315119 3663271 9 8286206049736064061 3711267 37 15936417718978581196 504843 32 16008751351066160011 5758199 1 16950562177674172083 59682541 35 13840271398772487781 59682541 52 18342742910402106146 9953998 17 8430317948847925517 > 444.64 28.86 1.64 1.23 1.74 0.29 -0.18 4 14.69 -0.14 0.37 -0.07 -0.14 0.32 > 941.633 > 245.2 > 2 5 10 $$$$