24789846 -OEChem-05042422353D 58 61 0 0 0 0 0 0 0999 V2000 6.4024 -1.8506 2.6739 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -1.8835 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 -2.2867 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.3145 -1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 2.5315 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 0.0733 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -1.9487 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 0.0296 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 3.2319 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 3.2120 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 4.2452 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 4.5639 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.3710 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 0.2893 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -0.9544 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 1.4693 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 0.1150 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -1.0702 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 -1.3285 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 1.1043 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -3.3689 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 1.7396 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -3.8712 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -1.1248 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -0.8891 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.1802 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -1.3872 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 0.0308 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 -1.1762 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -0.4671 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -0.5340 -3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 2.5557 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.7394 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 3.3383 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 2.6472 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.1287 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 3.7809 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 4.9939 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 5.2732 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 2.4347 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -2.0638 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 1.8557 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 0.6585 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -3.8775 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -3.5977 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 0.9224 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 0.9895 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 2.2275 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 2.4954 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -4.9558 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -3.4142 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -3.6461 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -1.9378 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.5830 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -0.2936 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -0.7543 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.4649 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.0096 -3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 46 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 12 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 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 24789846 > 1 > 1 9 5 7 6 8 12 2 4 3 13 11 10 > 33 1 -0.11 10 0.37 13 0.1 14 0.12 15 0.12 16 -0.15 17 0.12 18 -0.15 19 0.69 2 -0.57 20 0.3 21 0.3 24 0.54 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.11 3 -0.57 30 -0.15 31 0.28 4 -0.36 40 0.15 41 0.15 46 0.37 5 -0.84 53 0.15 54 0.15 55 0.15 6 -0.48 7 -0.48 8 -0.55 9 0.37 > 8 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 5 5 9 10 11 12 rings 5 6 7 14 15 19 rings 6 13 14 15 16 17 18 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017A435600000001 > 119.4323 > 50.844 > 10050765 1 18122906693110172163 10369192 42 16916773107901640144 10675989 125 17255113451463915765 10940486 97 18412263965221500173 1100329 8 18411142458902573609 11578080 2 17823956004597664629 11963148 33 17258491678901645959 12156800 1 14618541076493590380 12166972 35 17675926482776691052 12236239 1 17967533458741962418 12342043 65 17416702254427237838 12616971 3 17676209065338382294 12788726 201 18261962830111739688 13782708 43 17202497606463867822 14068700 675 18271800263903793737 14294032 229 18049453543459414760 14394314 77 18335417933018640496 14790565 3 18051705339136316913 15664445 248 18270981088849356300 15927050 60 17692533729582903692 17349148 13 17821731603018513706 17492 89 18049438446786272635 1813 80 18200888334611058333 19319366 153 17895478033763019243 19841028 212 17835521897399605347 20511986 3 18040987449531713446 20600515 1 18273217482230241465 20642791 105 17898280611476861404 21033648 29 17203609268074075387 21792964 463 17024054591574624708 22311459 1 18411418445386541459 22956985 138 17975676601029258434 23366157 5 17973443492544324157 23557571 272 18130233636296423884 23559900 14 18267858566273882489 27425 322 13254215247649251240 3004659 81 18186807959131832054 3178227 256 18336564729086090513 335352 9 18410572882342083317 3411729 13 18127690646264228360 3504750 166 18119784956198067322 3680242 22 18334018280781664816 4280585 95 18338221747777645529 4409770 3 17899396615894903861 463206 1 18259985993819858650 469060 322 18340215072676694216 5104073 3 18339929311232574545 7399639 24 17774436063152211086 > 606.38 13.83 4.75 1.74 4.33 3.98 -0.53 -8.45 5.28 -2.89 -0.07 3.13 -0.31 -2.36 > 1289.581 > 346.2 > 2 5 10 $$$$