69590833 -OEChem-04232411243D 53 56 0 0 0 0 0 0 0999 V2000 2.8643 4.3882 -0.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 2.3221 1.1632 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -3.1282 0.5540 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -1.7585 0.7997 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7577 -2.2968 -1.1903 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -1.4743 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -5.7518 -0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -3.8862 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 3.4907 -0.6151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 0.4056 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.4966 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -0.1255 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 1.7900 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -1.9368 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -2.3424 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 2.6273 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.7114 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 2.0885 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 4.4993 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 3.8636 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -3.7845 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 4.3260 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 2.4049 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 1.2994 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 0.0488 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 1.4820 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 5.6149 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 -0.8366 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -4.4358 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 -1.0193 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 0.4139 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -1.9790 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -6.5243 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -0.2088 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -0.3748 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 2.2007 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 -2.6611 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 0.2982 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 2.7269 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 5.5608 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 4.0587 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -4.3245 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -3.8769 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.1673 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 2.4480 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 5.5968 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 5.8249 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 6.4417 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -1.9872 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 0.5656 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -6.5399 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -6.1192 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -7.5482 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 29 2 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 26 31 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 69590833 > 1 > 1 10 183 85 75 114 176 122 44 187 72 184 26 14 175 29 45 19 161 120 23 126 110 104 76 174 62 15 141 159 162 25 88 2 87 193 9 31 168 167 188 191 59 202 142 166 12 65 39 185 61 201 46 13 86 116 123 28 124 4 112 197 93 152 148 106 98 67 80 57 32 16 79 71 94 149 68 171 129 8 52 154 33 195 17 60 113 48 143 43 97 153 160 198 164 115 181 130 58 30 81 20 140 50 203 21 40 169 27 177 147 182 56 24 163 180 42 53 127 18 128 192 170 139 144 36 11 158 91 35 90 117 200 118 102 134 145 89 5 7 111 77 92 22 186 121 101 138 100 37 96 108 95 41 194 38 178 136 51 49 137 190 83 151 103 119 131 69 74 132 66 99 196 73 34 155 135 47 133 109 63 82 199 55 146 204 84 165 64 107 70 6 125 78 54 172 173 150 105 189 205 157 179 3 156 > 41 1 -0.33 10 -0.14 11 0.28 12 0.08 13 -0.15 14 -0.29 15 -0.06 16 0.1 17 -0.15 18 -0.15 19 0.41 2 -0.08 20 -0.14 21 0.2 22 0.05 23 0.33 24 0.05 25 -0.15 26 -0.15 27 0.18 28 -0.14 29 0.66 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 44 0.15 45 0.15 49 0.15 5 -0.34 50 0.15 6 -0.16 7 -0.43 8 -0.57 9 -0.57 > 8.4 > 7 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 2 9 20 22 23 rings 6 10 12 13 16 17 18 rings 6 24 25 26 28 30 31 rings 6 6 10 11 12 14 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0425DF3100000001 > 64.0555 > 35.551 > 10928967 22 18126026895717224215 10940486 97 17542242159708066806 11014199 57 18122350068942315226 11285246 1 17898020031420314659 11374522 175 18338783565005205959 11828042 226 16538187374030417503 1361 2 18123189271297216715 14040222 75 14302459250281563685 15320467 1 17042042940474400371 15968369 26 18264468720095613259 17492 89 18338234856228991938 19930381 70 18410009974641846705 20775530 9 18120655734403104352 21133410 58 18120352488797255591 21133410 62 17830996280972180343 23516275 137 16049893005344034916 23559900 14 18337950086801199729 25222932 49 18127127700199144573 325973 47 18409452474955204811 3882209 13 17831825037587776763 404807 78 17173222275633392946 463206 1 18193279589624568897 4756261 7 18117810336561699632 5309563 4 18412827979709248933 54324442 115 17331963820386492639 56633871 153 18196098737897311049 613672 6 18122602995149635280 6201320 77 15263990334063473990 9831232 110 18118684564301799087 > 642.41 10.67 9.78 1.26 11.03 4.43 -0.01 13.06 -0.01 -3.39 -1.43 -0.86 -0.56 0.71 > 1369.215 > 364 > 2 5 10 $$$$