53364462 -OEChem-04232415463D 48 51 0 1 0 0 0 0 0999 V2000 6.4288 2.1373 0.2141 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -2.4990 -0.0262 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 0.3726 -2.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 1.2768 -0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 0.7588 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.4074 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 1.3132 1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.7814 0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6322 1.9179 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 2.6725 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 3.1516 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 2.0066 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -0.4147 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 0.7540 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.6799 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -2.0430 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -2.4915 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 0.3065 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 -3.2178 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -3.6661 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 0.6474 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -4.0293 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.3655 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -0.9551 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 1.4102 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 1.1342 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -1.2311 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -0.1864 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 0.4251 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 2.6307 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.5355 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 3.5300 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 2.0223 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 3.9169 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 3.6257 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 1.3001 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 2.4049 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -0.2509 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -0.5669 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.4382 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -2.2186 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -0.2051 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -3.5038 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -4.2978 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -4.9445 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -1.7841 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.4456 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -0.4013 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 48 1 0 0 0 0 M END > 53364462 > 0.8 > 1 137 68 47 77 122 192 216 231 106 206 43 218 56 69 20 32 46 156 238 196 83 95 161 75 165 38 73 189 40 35 121 126 184 2 222 245 111 96 233 155 21 207 11 227 180 113 62 12 104 185 81 125 119 100 51 229 152 22 79 239 63 24 53 3 197 244 251 45 7 105 171 5 108 223 60 203 148 215 115 242 50 144 130 74 8 127 67 204 33 241 97 246 232 42 162 44 57 236 210 92 49 124 247 103 19 86 237 30 209 228 134 174 94 181 205 167 55 198 145 252 163 201 200 136 66 142 221 118 114 173 166 37 191 85 195 54 141 213 243 133 248 143 9 224 172 110 102 91 220 88 170 109 151 202 28 78 240 140 235 117 76 64 116 15 107 157 34 36 29 159 71 59 18 230 112 128 211 17 25 158 226 249 82 179 168 65 89 129 41 147 146 99 80 169 4 212 90 188 214 225 52 183 10 84 153 186 23 58 120 14 72 138 98 93 48 193 135 154 27 101 253 87 139 187 149 70 150 199 182 190 250 31 6 16 160 164 175 132 178 26 13 131 219 39 177 61 234 208 254 217 123 176 194 > 34 1 -0.19 12 0.3 13 0.14 14 0.64 15 -0.14 16 -0.15 17 -0.15 18 -0.3 19 -0.15 2 -0.19 20 -0.15 21 0.17 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.56 6 -0.42 7 -0.23 8 0.3 > 6.2 > 5 1 3 acceptor 5 5 6 7 18 21 rings 6 15 16 17 19 20 22 rings 6 23 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E46EE00000001 > 70.7614 > 25.374 > 10675989 125 17691122639194423769 11014199 57 17902236946097127443 11370993 144 18411984633180178102 11405975 8 18410571765207552536 11524674 6 18269833116936897511 11552529 35 18270961378917328282 12166972 35 13110661857678782105 12522641 33 18044649808029288197 12549972 3 17845635062566831560 12616971 3 17095526197585942620 12643181 29 18267587914873798694 12788726 201 18267848636257071147 13004483 165 18123470755233438707 13135754 10 17750255714866389131 13583140 156 18131066090910258088 13631057 29 18195525028918703498 144659 39 18343869922394197206 14659021 117 18121489421905057906 14844126 61 18266744760778992675 15230672 131 18190183374294203390 15799311 1 18262535753279831070 17349148 13 13038900049485725776 17844677 252 18271247235298991336 20554085 129 17984682447554307489 20775530 9 17687735456065034027 21236236 1 18410855490314440610 23559900 14 18195236939376086569 3633792 109 18261943077968608861 4015057 19 17988628705785735713 4073 2 18409166641255848224 4616759 239 18059283349557623440 469060 322 16191951063404571105 5104073 3 18410565207182589896 5265222 85 18263662726617411030 5364581 5 18054215798944334144 550186 72 18049442835895170212 5924683 9 18340767143235010079 59755656 520 18341043022455013709 70251023 43 17982437502292076699 9981440 41 17059781001256919821 > 535.89 12.97 4.33 1.37 23.25 3.62 0.25 -4.27 -1.87 -5.6 -0.33 -1.62 -0.01 0.21 > 1165.519 > 291.5 > 2 5 10 $$$$