49706656 -OEChem-04252405133D 48 51 0 0 0 0 0 0 0999 V2000 -5.5239 -2.3168 0.4088 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 3.3375 -0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.5187 0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 2.4599 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.6966 -1.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 2.9716 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 0.7354 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 2.3195 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 1.9796 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 1.7301 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 1.3892 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 3.5103 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 -0.4747 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 -2.4779 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -1.9413 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.4558 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -3.7308 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -2.6849 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 1.3057 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -4.4572 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -3.9455 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 1.4522 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.0793 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 0.3726 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -1.0005 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -0.8539 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 3.8202 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 0.4291 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 3.0827 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.5647 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 1.1618 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 2.4914 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 2.5449 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 1.2525 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.6796 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 2.1937 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 3.9546 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.2966 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -1.5813 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 1.7589 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -4.1258 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -2.2952 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -5.4386 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -4.5329 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 2.4008 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.0827 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 0.5035 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -1.9511 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 M END > 49706656 > 0.8 > 1 8 14 7 15 12 20 19 21 3 18 2 4 22 17 23 10 13 11 16 6 5 9 > 31 1 -0.11 12 0.3 13 0.01 14 -0.15 15 0.23 16 0.54 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 3 0.03 39 0.27 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 7 0.18 > 6.2 > 9 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 13 cation 5 3 5 13 14 15 rings 6 14 15 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F676A000000001 > 48.9483 > 45.778 > 10316853 100 18050573142743783523 1100329 8 18195243549768156472 11014199 57 17907022776768394275 11200772 71 15889722233147388359 11513181 2 16906389559847509030 12038231 1 17834957851257617651 12156800 1 15376761666033753228 12553582 1 17333381099358323518 12633257 1 17764875688878144465 13122387 1 17691408507863863415 13140716 1 18269553832483074640 13402501 40 18339363066749118657 1361 2 18050003591599422315 14114211 80 17979952545635490185 14863182 85 18409731751156352288 14866123 147 18267283474859489218 15110567 62 18338523057509506179 152267 14 18052810356632578615 16114785 44 16048405448660479176 16728300 4 17825355571763313362 17909252 39 17415304753531015014 18681886 176 18189056550753127404 19591789 44 18195247947682850711 19930381 70 18410291394037339531 20764821 26 17688590885143898815 20775438 99 17760041239878811605 20775530 9 17976823086239473167 20905425 154 18340491041109535924 21197605 99 17694225873741677399 22113638 7 18120933064562508997 23559900 14 18264483997167710341 238 59 18337123348683562650 3052486 1 17616815874147320604 3298306 158 18338794624054654671 338550 245 17689436405433005711 437795 70 17984446267017682294 445580 102 18410575042109071007 463206 1 18342452690418131359 484985 159 15005237799811053034 5309563 4 18411984684967607985 6433294 58 18338516327148001659 6438718 38 17485367012725595788 66674814 147 17259306370020257255 9709674 26 18050851022785355647 9795274 37 18192994816144285475 > 520.2 8.47 5.95 1.14 10.73 3.89 -0.03 -0.92 0.69 -1.52 0.24 -0.73 -0.13 0.39 > 1117.652 > 292 > 2 5 10 $$$$