6016296 -OEChem-04242422173D 41 43 0 0 0 0 0 0 0999 V2000 -6.9701 -0.7545 2.5690 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 0.6894 -2.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -2.3314 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 2.2860 0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -0.4326 1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.1638 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.0338 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -0.2940 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 0.1993 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.3561 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.2573 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 0.0386 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.4047 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.2163 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 1.3513 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -0.9781 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -1.1195 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 1.2098 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.3005 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 0.3827 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.0256 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0032 -0.2955 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 0.3876 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 0.0486 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -3.2196 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 2.4862 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 0.7115 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -0.5547 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 2.3184 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -1.8361 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -0.5730 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 0.6585 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 0.6553 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7707 0.0575 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 0.7030 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -3.4724 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -2.7740 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -4.1374 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 1.6165 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 2.6808 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 3.3576 2.3659 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 0 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 > 6016296 > 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 > 1 > 0 > 0 > 1 > 4 > 005BCD2800000001 > 103.187 > 50.747 > 10554248 39 16414919635006481349 10906281 52 16056333811932029879 10912923 1 17346595292246869615 11646440 116 18113907073935054281 11719270 70 16226036795875772995 11963148 33 16153706561456174459 12236239 1 16917348143328393380 12596602 18 18131072654031619651 12616971 3 17704068473761509077 12661589 4 16732986414465763938 12730499 353 18335423478522870154 13533116 47 18413390912936670186 13782708 43 18114184103541433851 13862211 1 16226051119612666947 13955234 65 18342450440288090450 14251764 18 16559036004656512411 14294032 229 15359371919594806407 14341114 328 17132114636879544359 14790565 3 15626229043717178145 15131766 46 17772171253303389545 15183329 4 16917068871749436161 15238133 3 15769775749494395734 17844677 252 18341896251456270077 17909252 39 17750508469285937282 18222031 100 15864076481121346117 19377110 9 17418098693775175331 20028762 73 17095812117574438211 21033648 29 18261657229950741341 21130935 74 18409455786933945091 21267235 1 16515698762464016923 21344244 78 17631720562200784970 21781051 124 15430615977659066633 21814621 53 18336267847555267313 220451 1 18343589568061117759 2303208 19 17967541155592245827 23081809 10 17132114650202068269 23522609 53 16845027813361933249 23536379 177 18272088275710004557 23559900 14 17458636626750191438 23569914 152 16962907275383559039 23569943 247 17534058571582344227 3004659 81 15769788931155326748 3178227 256 18411694397377174712 3663271 9 17988930002658730123 397830 11 18190465055006546025 4073 2 18337953518527977378 4340502 62 18342744039124216014 5104073 3 18340771429485959705 59755656 215 17167860829329782139 6700243 42 16009874900972276550 8988823 20 18343300353875079590 > 501.7 18.2 1.93 1.88 15.11 0.86 1.11 6 3.42 0.81 -0.49 -3.79 0.31 3.79 > 1077.627 > 284.4 > 2 5 10 $$$$