4126196 -OEChem-05082416343D 41 43 0 0 0 0 0 0 0999 V2000 -6.9698 -0.7492 2.5708 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 0.6855 -2.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 -2.3323 -0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 2.2873 0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -0.4307 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.1627 0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.0332 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.2929 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 0.1979 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 0.3539 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 0.2558 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 0.0379 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.4024 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -0.2155 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.3506 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -0.9796 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.1202 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.2100 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 -0.2987 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 0.3802 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.0253 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 -0.2933 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 0.3855 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.0488 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -3.2186 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 2.4899 2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 0.7077 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -0.5524 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 2.3178 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -1.8384 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -0.5696 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 0.6540 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 0.6518 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7708 0.0580 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 0.7046 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -3.4711 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -2.7714 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -4.1367 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 1.6213 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 2.6848 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 3.3620 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 2 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 3 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 27 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 4126196 > 0.8 > 1 3 2 4 > 35 1 -0.11 10 0.62 11 0.03 12 0.12 13 -0.18 14 0.62 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.57 6 -0.53 7 -0.18 8 -0.43 9 0.03 > 4.4 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 8 9 10 14 rings 6 11 15 16 17 18 21 rings 6 12 19 20 22 23 24 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 003EF5F400000001 > 103.1843 > 50.747 > 10554248 39 16486695754057149125 10906281 52 16056333811932036375 10912923 1 17346313817275433719 11646440 116 18113625599016359417 11719270 70 16226036795875773003 11963148 33 16153706565819733027 12236239 1 16917348143328393380 12596602 18 18131354129008323811 12616971 3 17704068473756240813 12661589 4 16732986414471038690 12730499 353 18335423478522870146 13533116 47 18413390912936670186 13782708 43 18114184103541433851 13862211 1 16226051119612666947 13955234 65 18342450440277553938 14251764 18 16630812119438625651 14294032 229 15431429513627453095 14341114 328 17132114636879544359 14790565 3 15626229039427466121 15131766 46 17772171253303389537 15183329 4 16917068871749436161 15238133 3 15769775749504945246 17844677 252 18341896251456270077 17909252 39 17750508469285937282 18222031 100 15864076481121346117 19377110 9 17417817218803732939 20028762 73 17095812117563888707 21033648 29 18261658325214842101 21130935 74 18409454687438115579 21267235 1 16443641168426088979 21344244 78 17631720562200784970 21781051 124 15430335606626120545 21814621 53 18336267847555267313 220451 1 18343589568061117751 2303208 19 17967541155586977587 23081809 10 17132114650202068277 23522609 53 16845027813361939745 23536379 177 18272088275710004557 23559900 14 17530975695759555292 23569914 152 16962907271093853503 23569943 247 17534058571582344235 3004659 81 16558756702400620876 3178227 256 18411694397377168216 3663271 9 17988930002658730123 397830 11 18190465055006546025 4073 2 18337953518527977378 4340502 62 18342744039124216014 5104073 3 18340771429485959705 59755656 215 17167860829329782147 6700243 42 16009874900972270046 8988823 20 18343300353875079590 > 501.7 18.2 1.93 1.88 15.1 0.86 1.11 6.01 3.41 0.83 -0.49 -3.81 0.31 3.79 > 1077.637 > 284.4 > 2 5 10 $$$$