9849616 -OEChem-05042400523D 54 57 0 0 0 0 0 0 0999 V2000 6.8841 -2.5349 0.1863 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 1.4357 -2.6309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 5.2485 0.1401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -2.1890 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -0.1021 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 0.0833 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 0.3943 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 0.5151 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5823 0.7991 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 0.2065 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 0.3001 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 0.4336 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 0.5238 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -1.6761 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.7462 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 -1.0321 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -0.8975 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -3.1479 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -1.2840 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 1.5434 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -3.7837 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -1.4963 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -1.4430 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 2.1095 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 2.1086 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -1.8695 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -1.8159 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.2578 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 3.2568 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -2.0292 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 3.8315 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 1.8936 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6453 0.5348 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2835 0.6555 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 -0.8698 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 -0.7694 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3758 0.8157 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 -0.0681 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 1.5062 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 1.6010 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 0.0877 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 1.0307 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 -3.4832 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -3.5546 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -3.5289 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -4.8737 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -3.4411 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -1.3860 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -1.2806 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 1.6721 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 -2.0338 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -1.9360 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 3.7078 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 3.6928 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 3 31 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 M END > 9849616 > 1 > 1 9 6 14 11 7 2 12 8 5 3 10 13 4 > 35 1 -0.11 12 0.27 13 0.27 14 -0.18 15 0.2 16 0.72 17 -0.2 18 0.18 19 0.05 2 -0.18 20 -0.02 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.11 31 0.18 4 -0.57 42 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.42 7 0.59 8 -0.71 > 7.2 > 9 1 1 hydrophobe 1 21 hydrophobe 1 4 acceptor 1 6 donor 1 8 acceptor 5 7 8 14 15 17 rings 6 19 22 23 26 27 30 rings 6 20 24 25 28 29 31 rings 6 5 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00964B1000000001 > 72.9515 > 45.672 > 10050765 1 18266177412831898283 102385 1 18122625230433515562 10816530 90 18335423504488125772 10930396 42 18195500672871624234 1100329 8 18411982476822096810 11421498 54 17386843899156318930 11475781 23 13901637269291513393 11578080 2 18116436027845289494 12035758 1 18264466465359024360 12166972 35 18271242729550861073 12608794 3 18193244542855223598 12616971 3 18131072624256738921 12664476 115 17968096353847506453 12741549 16 17417236621441817930 12788726 201 17898568675502902426 13140716 1 18409731802738067235 13383668 362 18268419316750719058 13540713 4 18116441521209181475 13540713 5 18199175381574034575 13590594 115 18337393716785805105 13617811 41 18268723719091290494 13878862 14 18264188323520145725 140371 6 18271538489357040067 14068700 675 18130784499779286360 14170010 4 18411415111678848120 14849402 71 18411425024447945913 14937079 2 18411419514579521720 14955137 171 18338806615086913234 15081414 286 18197503926531805287 15198563 99 18123477073167456548 15219462 58 17411316020891155535 15420108 30 18053651758274180572 15439362 3 18337388370068421096 15849732 13 18341609287464038246 15927050 60 18123753320857535974 1601671 61 18336547101390664347 16090146 7 17703243861695842259 18365409 1 17059475435751326255 18681886 176 18271515434220573635 20642791 239 17898039982255509006 20642791 35 18338241565622016572 21033648 144 18261947553276876519 21304253 13 18412261701847230912 21304303 172 18128541457762769576 2132832 1 18272657801032282817 21639891 77 17681809849291038136 21792961 116 17823695261887280010 22121540 332 17750774619634752436 22182313 1 17604688045775250693 22311459 1 18339360764963626723 23559900 14 18341607144201218875 23569943 247 17627238849363920511 24771293 8 18131058330151936578 24771750 20 18265064698115328678 249057 25 17775289348911267089 249057 3 18411982450962628487 3178227 256 18336838506801151883 335352 9 18411136913688727622 3411729 13 18337103596614719800 350125 39 18408606942033961813 376196 1 17268921581930986080 5104073 3 18335990865383419323 513532 50 17489310832101752780 5219985 9 18338795599086259386 57359948 33 12823022989377367771 5895379 119 17130170640076394121 9896288 288 17252865465480988984 9962374 69 18412538826022570807 > 621.85 15.51 5.21 1.51 28.7 5.64 0.49 -2.85 -1.7 -10.07 0.14 -0.13 0.44 -0.28 > 1312.006 > 359.3 > 2 5 10 $$$$