3116961 -OEChem-05042420243D 37 39 0 1 0 0 0 0 0999 V2000 7.5354 -2.2611 -0.0811 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2334 0.8036 0.4657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 -2.1511 -0.8385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 2.1426 -1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -0.6327 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 0.9030 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.8511 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 1.4720 0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4472 0.8605 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 2.4007 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.8028 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 0.4286 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 0.1643 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.3000 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.6990 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.1450 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -0.4221 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -1.4210 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -1.2827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.7321 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.1189 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 0.0357 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 -1.8154 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -1.2381 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 2.0292 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 1.4755 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 -0.1592 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 3.4056 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 2.4613 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 1.7752 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.9476 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -0.8330 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -0.3036 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -2.0854 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 1.7255 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -1.6314 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.8074 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > 3116961 > 0.8 > 1 48 29 39 33 6 7 10 41 14 40 9 42 31 12 35 38 37 11 17 47 15 30 22 28 21 18 36 20 16 32 26 19 2 23 25 8 13 34 4 27 24 3 5 46 44 45 43 > 32 1 -0.11 10 0.06 11 0.57 12 0.57 13 0.12 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.11 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.18 3 -0.18 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.48 7 -0.55 8 0.06 9 0.3 > 4.8 > 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 002F8FA100000001 > 71.5122 > 35.522 > 10 15 12967123913223384242 10299344 5 18408325475383240299 10622 236 17389082470539551386 10670039 82 14345785016178610526 10693767 8 18114455683145772538 10753850 27 18259981540481649786 11524674 6 16702018686854972295 11796584 16 18201725084418821007 12166972 35 18411702105609718217 12236239 1 18411982485801934137 12516196 113 17989204858906098232 12592606 108 18411416220408352727 12730499 353 14345793833883735992 12895836 83 12685105795323003240 12895837 130 10954901099789999786 13073987 5 18200030780562176937 13533116 47 18340766056381645440 13668630 136 18409165510783137606 13685833 64 18273494589167098955 13782708 43 17488459857889846087 13862211 1 18413671309433542786 14068700 675 18412265008993667512 14251752 14 18335417937925575957 14251764 18 18343582975059334639 14347332 77 18260823774562015101 14556957 393 16879089455456263894 15183329 4 18040431088263774391 15188451 53 17918270952355093706 15348495 7 16200140045356122891 17134984 74 17676203610972711626 17492 89 18051691337484630103 17857418 61 18413389847610538499 18222031 100 18408040706646583768 19377110 9 10519989257900020101 19784866 240 18412829083558204625 20028762 73 18343302540214627670 20526848 3 8574709113709818062 20567600 234 13542459890780110059 21267235 1 18409452466132414739 21304304 249 18201720652424548390 21637258 2 18411696565660490664 221357 26 17167858664492152980 22224240 67 13254789123450801684 23016692 55 18412267224911422766 23522609 53 18193307180500551861 23559900 14 18201430445884566545 2838139 119 11170206375523750306 3004659 81 18410293631203558696 335352 9 18341892987961392629 3411729 13 17487889219765805984 3472631 163 8069732010780773282 34797466 226 14273746139534343875 351380 3 18410291402411054682 397830 11 16629664271204818378 4073 2 18117841233543667232 46194498 28 17313099808425126836 465052 167 18059858372389773638 5104073 3 17702669998736008731 53794403 172 10810216377080492742 543368 44 8142085364819604339 559249 180 18272368672966616767 59682541 52 17240757384935793998 59755656 215 18201440234077727183 6138700 20 18412263908854389539 6438161 24 18340198678643995751 7808743 9 10953742222380219449 960060 61 17967536791836725948 96874 4 18410288082575895378 > 481.89 20.54 2.33 1.16 6.03 0.11 -0.11 14.94 -1.29 -0.29 -0.52 -1 -0.26 -1.82 > 1010.838 > 280 > 2 5 10 $$$$