2286 -OEChem-05062412413D 49 52 0 1 0 0 0 0 0999 V2000 5.7772 -3.2456 -1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -3.2233 1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -0.5890 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -0.5741 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 2.5547 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 -2.2575 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0628 -2.2360 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2773 1.6822 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 1.7273 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -3.4893 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -3.4712 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 3.5259 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.5247 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -0.9521 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -0.9326 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 0.8345 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.8367 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.8359 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 1.8451 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 0.1700 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 0.1813 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 0.0577 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.0637 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.0590 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 1.0719 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -2.1699 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -2.1456 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -3.4086 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -4.2633 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -3.3945 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7516 -4.2445 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 2.9982 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 4.2227 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 4.1417 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 4.0830 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 2.9957 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 4.2642 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -0.1804 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -1.0491 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -0.1580 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -1.0304 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 0.7331 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 0.7244 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 2.5077 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 2.5268 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -0.6346 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -0.6296 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 1.1972 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 1.2151 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 2286 > 1 > 1 21 17 18 20 4 28 27 7 2 24 11 6 32 12 19 10 13 29 22 3 5 16 26 9 31 14 30 8 25 23 15 > 37 1 -0.3 10 -0.05 11 -0.05 14 0.38 15 0.38 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.3 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 31 0.1 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.29 6 -0.05 7 -0.05 8 -0.14 9 -0.14 > 9.2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 12 13 hydrophobe 6 8 16 18 20 22 24 rings 6 9 17 19 21 23 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000008EE00000001 > 99.2891 > 35.523 > 10042902 136 18337675222132624534 11197282 1 18410857650604609726 11497681 19 18410580557585525204 11578080 2 10917285693711421960 117089 54 18411146835095271455 11756154 5 18411692171883417690 11796584 16 18114726171284493765 11809386 21 18048869707226979082 12107183 9 18341624694292210785 12403259 118 12319442346786364561 12422481 6 17275103899131301374 12623949 98 18201443580052325950 12633257 1 15697709402191994121 13009979 54 18343589533501549209 13383661 66 18042702761002662859 13533116 47 18049441741336658497 1361 4 18267023861108734710 1361 87 17677617630524340107 13690498 29 17894630323388172741 13911852 28 18340764927285060615 13955234 65 17912359028657184032 13965767 371 12247687054106260576 14251740 57 18410007784161105032 14251764 30 18410576184175018511 14251764 75 8214155083297300487 14420673 8 18411702050418409559 14951699 99 11527649913480458042 14955137 171 18343018926063920381 15061688 2 9223230762511988832 15209294 21 10231165141454053168 15475509 35 18125441062626430105 17492 89 18411418427267181853 20058555 10 9511464420356565259 20398071 356 18409453604763530339 20775438 99 17760072313387500955 20775530 9 18338783568160592407 21033648 29 15338851832865062521 21304253 335 10880001284608677723 21307412 95 18336254640593875933 21344244 246 18115034121183753964 21682296 61 18412261770667493039 22950370 63 18410858758674068836 23379529 103 18409167718633620170 23559900 14 18189606328315690589 2838139 119 9079122145841006529 3459 39 9295001298489988750 3472631 163 7997970180347528553 4394409 98 15810300084994168094 465052 167 18268433610791723933 474113 269 18059002991615904815 484985 159 18194962937916712361 5104073 3 17917997187045477921 56633871 153 18201996664086742423 59755656 520 17693932995168236716 7918774 8 18410858758668768098 7970288 3 18410573985157258567 9981440 41 11023824007108520005 999808 66 18201720626522719374 > 491.01 14.93 4.75 1.27 0.44 2.18 0 23.34 0.01 -0.11 0 0 -0.34 1.02 > 1047.446 > 276.2 > 2 5 10 $$$$