2849494 -OEChem-04252404583D 37 39 0 0 0 0 0 0 0999 V2000 8.1113 -0.3502 0.1981 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 1.9884 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.3671 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 -0.8968 1.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -0.0994 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -0.0816 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.0596 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 0.5546 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 0.9673 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -0.1428 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 -0.7441 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 1.2555 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 0.9025 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 0.8902 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -1.2385 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 0.1636 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 1.3022 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -0.1756 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 0.9631 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 0.2244 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 0.8285 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -1.3003 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -0.2668 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -2.3175 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -1.8948 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 2.2066 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 1.7742 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -2.0668 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -0.1515 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.8784 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 1.2809 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.6415 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 -2.1605 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 0.2599 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 -2.7482 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -2.6401 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -2.6753 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 3 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 2849494 > 0.6 > 2 3 4 1 > 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 14 15 21 22 23 rings 6 13 16 17 18 19 20 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 002B7AD600000002 > 86.9459 > 45.671 > 10 15 18336818780522601064 10299344 5 16128654146309866460 11315181 36 17022907843516269837 11646440 116 17847061086900029784 12091667 2 17988923349263719681 12166972 35 17988922280212872656 12236239 1 16630526223938475025 12516196 113 17132109135506433864 13288520 33 17530967990757141025 13533116 47 16343425004207478342 13862211 1 18131630058775768022 1420 363 18411422799559271624 14251764 18 17060335232679872608 14251764 46 15554445197756548620 14848160 23 18333450932670702562 14849402 71 15984529135564768816 14856354 85 14908176482370917245 15183329 4 16487251067389224372 15849732 13 18187082858671420204 17349148 13 17418377986697424864 17844677 252 17894918429362209372 18335252 98 18334303080490473202 18927931 339 17603590742572781139 19489759 90 17312822658633638653 200 152 17846774097043034973 20281389 69 10303809874015411230 20567600 75 18187366502074072742 21033648 29 18268973363084155617 21054139 6 16805605892935847866 21150785 3 17022627485599970404 21236236 1 18059012774507042625 21267235 1 18130512951421263212 21623969 137 18201443570956391638 21682296 61 18058740078564629078 21792961 116 18341335501528053742 220451 1 17167861928719921825 23402539 116 15647053768103397175 23522609 53 16486427610220926504 23536379 177 16732981994886087616 23559900 14 17895191134368947217 23569943 247 16628858170642805638 29717793 49 14707210985999714386 314194 84 17917707985443284398 335352 9 18131630098322010892 34797466 226 17531259348010508132 3545911 37 18202280299995725332 397830 11 18190458453557545952 4073 2 18336270033055070203 4325135 7 17346595266076405556 5104073 3 18128820746658824402 542803 24 15769775758189779892 59755656 215 18187080633251074195 7495541 125 18334864956016326616 > 466.41 18.99 1.61 1.19 14.12 0.41 -0.02 4.61 -1.26 -1.25 -0.28 -1.33 0.12 2.15 > 1006.012 > 263.3 > 2 5 10 $$$$