14060715 -OEChem-12282221543D 53 55 0 1 0 0 0 0 0999 V2000 0.9096 -2.1942 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 2.3329 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -2.0964 -0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3319 0.2273 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9259 -1.1661 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.6037 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 0.7467 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 -0.1325 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 0.0863 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -3.5202 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -1.1096 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 1.9008 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 1.1489 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -1.2420 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -0.1817 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.0125 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 2.7727 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 2.3936 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.3244 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 0.0988 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 0.0010 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 0.4536 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 0.3955 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.8038 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -1.1351 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.5355 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 -2.2161 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -1.7312 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -0.0410 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 0.1514 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -4.2032 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -3.5606 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -3.9102 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 -2.1719 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.8438 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 3.3852 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 3.4621 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 2.2242 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 3.4722 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 1.8986 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 2.2562 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -1.3655 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 0.2630 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -0.5270 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 1.1309 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 2.2329 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -1.0332 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0313 0.6230 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 -0.1827 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0942 1.4799 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2522 1.0489 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3826 0.7216 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2410 -0.6241 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 46 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 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 13 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 14060715 > 0.8 > 1 14 19 16 8 10 3 17 5 9 18 13 7 11 4 12 15 6 2 > 19 1 -0.36 11 0.08 12 -0.28 13 0.08 14 -0.15 15 -0.14 16 -0.15 17 0.14 18 0.14 19 0.14 2 -0.53 3 0.28 34 0.15 35 0.15 4 0.28 46 0.45 7 -0.28 8 0.14 9 -0.14 > 4.8 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 12 17 18 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 9 11 rings 6 3 4 5 6 7 8 rings 6 9 11 13 14 15 16 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 00D68CAB00000001 > 60.1581 > 42.184 > 10498660 4 18268160918437700928 10693767 8 17846224323780383262 11069576 57 18200594679181495407 12633257 1 12902951063424537972 12730499 353 18338803420058058331 13150687 139 17702676591616932980 13540713 5 17986126123000111289 14347424 109 9799693701839775439 15183329 4 17418093201324620609 15475509 35 12751246891205976333 15475509 84 11314573321407933431 16945 1 18122659130921138834 17134984 74 17560505322892294103 17492 54 17846229906852628868 18222031 100 16343703240525276177 20157964 124 18334010588801069175 20554085 129 17844795066397172624 20612939 158 18410293584597072611 20715895 44 18113616815539109893 21304303 282 17695894906822810990 21403212 168 18338506530966117744 21521239 73 17417829339681542700 221357 26 18269824356026481237 22393880 68 17915175939171699823 23419403 2 17978759382731095842 23522609 53 17987819453461220457 23557571 272 17023487333557345411 23559900 14 18410578349007789482 239999 70 13901899025029278230 25147074 1 17986690185318251321 2748010 2 17409375409022595808 3004659 81 18201716198585439103 3472631 163 16878224276922650173 34797466 226 18040997341806487607 46194498 28 18187922833846784439 465052 167 10231765499918611873 495365 180 18261111885041482930 5281201 14 18261952930269917253 59682541 52 18269822165545233367 6327066 14 18045786942805861476 7164475 11 18199190572767755177 7364860 26 18340504283205658082 7471813 234 18199750241487299394 960060 61 18202283602530319757 > 461.59 12.35 2.9 1.72 34.13 0.66 -0.43 -3.99 -7.59 -5.48 -0.23 -0.28 -0.73 -0.08 > 973.221 > 260.9 > 2 5 10 $$$$