8030365 -OEChem-04242406203D 45 47 0 0 0 0 0 0 0999 V2000 -0.4352 -1.6038 0.3363 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -1.5955 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.7608 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.7835 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 3.1198 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.2304 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.3114 0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 -0.3391 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.7286 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 0.1699 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.0390 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 -1.3138 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.9568 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -1.1419 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 1.0892 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -1.1921 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -2.2109 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.8898 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 -0.5018 -2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 0.0794 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 0.0463 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -0.6482 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 2.3246 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 1.0452 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 1.6110 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 0.5051 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -0.0990 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -1.8300 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -1.9407 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 1.9466 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.5502 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -2.1214 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -0.7128 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 1.6112 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 1.7016 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -2.6586 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 -3.0152 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.7427 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -1.3224 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 0.4146 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 0.1495 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 1.0459 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 -0.6692 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 1.2940 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 3.7635 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 22 2 0 0 0 0 4 23 1 0 0 0 0 4 45 1 0 0 0 0 5 23 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 8030365 > 0.8 > 1 13 22 31 17 24 33 27 3 23 25 32 4 21 18 8 7 10 9 29 15 11 5 28 2 30 26 14 16 19 6 12 20 > 20 1 -0.08 10 -0.18 14 0.3 15 0.3 16 -0.14 17 0.46 18 -0.09 2 -0.56 21 0.1 22 0.69 23 0.81 3 -0.57 4 -0.65 44 0.37 45 0.5 5 -0.57 6 -0.66 7 -0.49 8 0.28 9 0.18 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 4 5 23 anion 3 8 19 20 hydrophobe 5 1 10 16 18 21 rings 6 2 8 9 10 16 17 rings 6 6 11 12 13 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 007A889D00000001 > 57.5177 > 50.868 > 10 15 10087632690135337718 10498660 4 18335701667548880162 10670039 82 18335989675545375084 10692045 39 11314567832745547028 10906281 52 18339935818493038731 12011746 2 18342453742753814063 12107183 9 17541938690082611378 12166972 35 17822015319593373140 12236239 1 17967251992096580538 12553582 1 18339348721853729819 12788726 201 18338794507652662377 12954195 1 18200040534211093440 14251757 5 18262522605625867282 14347332 77 18199467658646546246 14528608 73 17967252026883580494 14790565 3 18338519630178903769 14931854 50 18262252083796638676 15048467 5 17458060465398434287 15183329 4 18409173195006956094 15475509 8 17987534653483171449 16752209 62 18340480080568936690 17844677 252 16630528431762454544 17959699 21 17530677706264455892 18222031 100 17988634229134205425 200 152 18335136483906412344 20554085 129 11963661279328201149 20871999 31 18409730646900961616 21033648 29 13623824877339807676 21236236 1 18272091548391110393 21267235 1 18412548739007277251 21279426 13 18411130351384751173 212916 134 10809620463225777980 21424621 283 14563083664461971157 21637258 2 16128649747651458111 21641784 216 18187089403479581653 221357 26 18342460331450021264 2297311 6 18343026574931137206 23352939 185 18201443600894660144 23379529 103 17412444103332891223 23402539 116 18273207591358187775 23557571 272 18059581235098260980 23559900 14 18339919428428637704 25147074 1 18189614930533376120 266924 1 18115021892862768194 2838139 119 15647048309273947558 2871803 45 18409445891001675624 2916195 48 12829204485897011143 29717793 49 18343023277050479358 3004659 81 18260828194510487498 335352 9 18411979170683085869 474 4 17313114072618151516 542803 24 16588021320738555458 59755656 215 18341333292712571127 7237137 82 18334290921000423037 > 443.74 13.64 2.39 1.17 7.4 1.34 -0.51 -3.1 -5.76 -0.76 0.5 0.37 -0.11 -0.77 > 926.555 > 253.2 > 2 5 10 $$$$