50897768 -OEChem-05102413573D 61 64 0 0 0 0 0 0 0999 V2000 1.4493 0.8954 -2.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 3.3054 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 -3.3284 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 1.9888 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.0103 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 2.1050 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 0.8028 1.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 0.0956 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 1.2248 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 3.1441 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 0.9875 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -1.2005 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 2.3063 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.7455 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.9112 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -2.3876 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 1.3505 2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -0.7880 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 2.4486 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 2.6723 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 0.3429 2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 2.0050 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -3.5428 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -2.3349 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 2.0785 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 2.3020 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 0.3161 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 1.6181 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 -1.0235 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -4.6453 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -3.4372 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -4.5925 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -2.1267 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 -4.4060 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 3.3403 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 4.0890 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -1.3909 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -1.0146 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -1.7954 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 2.2269 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 -1.5727 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 2.5143 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 2.8994 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 0.4417 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -3.6153 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -1.4485 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 1.8884 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 2.2462 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 1.0590 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 0.2298 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 -1.3227 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.9260 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -5.5470 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -3.3968 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 0.4703 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 -5.4514 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -1.8649 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -2.2774 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -4.1876 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -4.6034 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -5.2993 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 23 45 1 0 0 0 0 24 31 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 50897768 > 1 > 1 201 43 172 58 159 167 26 121 96 183 170 130 203 180 100 175 177 199 44 210 185 52 116 111 169 189 200 105 85 112 198 134 178 141 110 120 160 202 124 153 207 133 148 138 171 88 90 190 108 16 204 12 39 176 113 117 164 173 142 197 89 195 98 127 151 81 154 35 215 161 87 145 156 131 86 211 80 186 147 72 213 47 181 155 31 97 21 214 19 212 188 125 157 75 99 101 27 59 206 102 196 192 208 71 93 82 152 67 193 20 166 104 18 78 63 34 143 146 184 103 60 65 128 46 62 139 162 8 68 30 54 74 119 92 9 50 187 77 149 32 179 36 163 41 29 209 123 168 17 42 15 76 73 53 165 158 106 126 132 174 66 14 70 83 61 150 118 140 135 37 3 56 45 95 79 23 122 115 7 5 191 84 33 129 57 94 49 2 107 136 28 91 205 40 55 22 144 109 38 13 48 51 194 4 25 137 10 64 182 114 69 6 11 24 > 47 1 -0.57 10 0.44 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.3 28 0.54 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 39 0.15 4 -0.57 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 -0.48 53 0.15 54 0.15 55 0.37 56 0.15 6 -0.42 7 -0.73 8 0.12 9 0.09 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 19 20 22 25 26 rings 6 16 23 24 30 31 32 rings 6 5 6 8 9 11 13 rings 6 8 9 15 17 18 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308A36800000001 > 91.277 > 45.698 > 10794284 68 17756431822599716496 10864689 126 17975699390310502871 11070050 100 17774424049970519952 11443803 9 17896060857373599396 12422481 6 18412544336259513139 13561361 72 18409731785320866475 14040221 275 18198032912421895266 14950920 106 17773324422304760689 15399243 27 17968669314489032555 17909252 39 17979923700667324498 19611394 137 17619619191018226666 1979834 28 18412267211789430105 20764821 26 18265902547804386887 20775530 9 17688322187198592854 23572383 38 18336259038524413285 24941158 1 16557930942892299982 25222932 49 17895463800309718704 354706 109 18121481476742307481 373842 8 18338519776339874763 392239 28 17774704412150065824 437795 96 18408882941470812463 44426695 316 17484267483639246803 463206 1 18122634851127889239 50080093 196 18195244653702462879 50742298 180 17899415578371137003 59444896 2 17461726388165015876 6176135 31 18411707612522501171 86090 222 18339931415376373346 > 661.28 13.45 6.37 2.12 19.36 7.39 0.32 5.23 8.53 1.83 -1.05 -2.11 -0.7 3.53 > 1426.511 > 360.6 > 2 5 10 $$$$