46247739 -OEChem-04162418273D 82 86 0 0 0 0 0 0 0999 V2000 -4.7211 3.1555 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 1.5241 -2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 4.1726 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 2.8466 -0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 1.5044 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.8834 -1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 3.4994 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 4.4405 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 2.0335 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 2.7310 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 4.1933 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 1.7866 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 3.7313 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 2.5091 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.7339 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 3.1779 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 2.2467 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 1.1260 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4881 1.0812 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.2935 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3294 -0.0445 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 2.5058 2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -1.5553 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 0.2656 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -5.1532 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -3.9002 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 1.6420 2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 0.5218 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -2.5905 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -1.6927 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -1.2741 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -3.7629 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.8651 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -5.1929 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -6.3967 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -5.4008 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 -2.2755 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.4092 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 -3.4122 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -2.5457 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -3.5473 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 3.7179 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 4.3026 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 5.4839 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.3643 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 1.7505 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 2.5144 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 4.4877 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 4.8464 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 0.7459 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 1.9039 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 3.6062 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 4.7679 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 1.0223 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 1.9411 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 0.7581 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 -0.1923 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -0.3364 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 0.3069 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 -0.3112 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 3.3764 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -0.5964 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 1.8442 3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3727 -0.1501 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -2.5152 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -0.9021 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 -4.5549 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -2.9191 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -6.1429 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -4.3947 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -5.0960 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -7.3144 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -6.2809 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -6.5487 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -6.3064 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -5.5259 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -4.5577 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5364 -2.1806 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -0.6464 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 -4.1919 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -2.6526 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -4.4325 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 12 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 31 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 28 2 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 30 66 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 46247739 > 1.2 > 1 171 205 101 265 96 263 186 260 268 188 248 239 244 213 216 168 174 16 54 90 185 156 82 105 74 85 236 27 208 261 169 237 252 240 118 238 125 195 14 257 71 210 40 209 31 267 133 30 219 160 277 113 176 157 66 141 275 173 25 86 190 131 153 46 233 251 108 256 259 202 228 19 72 106 93 254 161 39 249 164 253 146 175 103 264 32 107 55 7 75 206 147 272 158 50 220 204 276 69 218 34 140 181 94 196 162 222 241 226 139 250 273 200 122 61 128 149 97 98 214 242 243 136 235 282 127 199 177 64 132 100 91 179 53 134 230 18 42 247 35 163 187 221 52 37 234 121 4 281 154 201 279 255 172 83 57 63 129 65 245 112 278 11 225 262 211 215 135 60 224 102 274 119 88 58 23 92 246 227 203 151 178 183 159 89 194 145 114 189 144 62 81 109 150 33 116 130 165 26 197 266 76 182 45 142 138 9 231 167 110 193 229 29 59 15 217 21 73 166 271 148 170 24 126 137 13 143 192 87 3 38 115 79 123 99 80 191 84 180 120 47 44 124 5 104 232 70 95 269 207 77 184 212 223 49 78 280 56 6 36 51 67 17 117 258 12 22 152 41 270 48 43 155 2 111 198 8 10 28 20 68 > 47 1 -0.57 10 0.06 13 0.3 14 0.57 15 0.69 16 0.54 17 0.09 18 0.12 19 0.3 2 -0.57 20 0.44 21 0.14 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.42 40 -0.15 41 -0.15 5 -0.73 54 0.37 6 -0.48 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 25 34 35 36 hydrophobe 6 17 18 22 24 27 28 rings 6 23 26 29 30 32 33 rings 6 31 37 38 39 40 41 rings 6 4 6 15 16 17 18 rings 6 7 8 9 10 11 12 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C1AF3B00000001 > 109.4416 > 50.772 > 10439779 11 17546440541241826766 10677394 353 18117831102597882218 10794284 68 17686057602418293728 10864689 126 18049446946468119989 10908659 184 18117846718813425939 11204353 107 18195525896486656766 11399939 17 18192153909125308348 11963148 33 18262236612791557842 12758862 65 17774165578891381238 1361 2 18122068860448612827 14615647 1 18120384408840445732 15320291 9 18264768749605946587 15320467 1 18049733115897163903 15326923 133 18199749146049378663 15448158 6 18049173163350906806 16708801 149 17904481058188352255 20764821 26 18262816141144512813 20775438 99 17904725978961625237 21133410 58 17759509364093300207 22223350 30 17977950077021251065 437795 96 18337665318043489501 4408954 87 17986378108895040206 50080093 196 18054501684778559047 50742298 180 17970348328873759915 508180 173 18267891435633121238 6371009 1 18050276261650998863 86090 222 18412550881784527528 9961470 85 18121769535724930949 > 811.21 14.75 9.65 1.79 20 10.19 0.41 0.72 6.01 -1.74 -0.02 -2.81 -0.89 1.72 > 1743.086 > 443.1 > 2 5 10 $$$$