58607428 -OEChem-05062416563D 48 50 0 1 0 0 0 0 0999 V2000 -1.5913 0.2334 -2.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 0.9779 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 0.2081 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 1.0332 0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6656 0.2799 -0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4722 0.2225 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.1264 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 -1.1735 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -1.9270 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 2.4287 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 0.1908 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 0.0876 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.2441 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -1.1655 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 1.1473 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -1.2625 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -0.1060 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6003 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -2.4215 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -0.2063 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -1.2588 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -0.6845 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.6781 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 1.1695 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 0.8337 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 0.7474 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.1359 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 -1.0394 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -1.6824 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -1.0893 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 -1.7449 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -2.1511 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -2.8896 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 3.0054 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 2.9804 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 2.3832 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.1118 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 2.0613 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.2455 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 2.7325 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 2.7436 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 3.3982 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -2.5151 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -2.4315 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -3.3133 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 -2.3127 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 -1.1990 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 1.5247 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 58607428 > 0.8 > 1 21 20 2 24 16 11 23 15 22 10 8 9 18 17 12 6 14 19 13 5 4 7 3 > 23 1 -0.57 11 0.54 12 0.09 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 0.05 18 0.14 19 0.14 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 -0.73 37 0.37 38 0.15 39 0.15 46 0.15 47 0.15 48 0.15 5 0.3 > 5.2 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 5 2 20 21 22 23 rings 6 12 13 14 15 16 17 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 037E474400000001 > 44.8695 > 30.447 > 10 15 18342742922453604097 105312 117 13830130602597032277 11370993 144 18266463096760118103 11796584 16 16226040076719090267 12236239 1 17703781518517318021 12422481 6 18059008363960439766 12507557 5 18410012148206703581 12596602 18 18411419518536613232 12633257 1 18261404376952121475 12670543 26 9943534020292218248 12892183 10 18200322022003978253 12969540 114 10519982651923716632 13103583 49 18335430036574162081 13140716 1 18266730467412096076 13544653 18 17603303734918427508 13583140 156 17989483013941485201 13675066 3 17917996061668658644 13690498 29 8213842757802696041 13782708 43 16370996370559526818 14178342 30 18337123267596128877 14466204 15 18060137604950957648 14790565 3 18342739646011164052 14849402 71 18127692845372016672 14856354 85 18342744069220532214 14955137 171 18409171013205774332 15183329 4 12967137094889420336 15188451 53 17968101975516312307 15209294 21 17775279452420308844 15788980 27 15357700790384638191 17349148 13 14273745018753438906 17780758 139 18333453140669112281 1813 80 17531257123238463598 18222031 100 13912320196849145558 18769570 83 15482671273561068954 18785283 64 17969789768551182588 18927931 339 16008750178239035987 200 152 12251901477806277038 20028762 73 18269836591597887823 20281389 69 15626220221743653778 20871999 31 8430312433139505913 21033648 29 17774990285072730280 21267235 1 18336260160191463426 21637258 2 15719386261449304690 22182313 1 18196650688454922060 23379529 103 12181290879720765217 23402539 116 10953456306581066654 23402655 69 10087651381320994799 23559900 14 12468648252345261350 25147074 1 18123187068063377422 2838139 119 14476958969865464922 3737641 26 18042402431119177802 3759504 43 13110951059518475292 392239 28 17846785130354985889 5104073 3 18339924797011092562 5718773 13 17314236747073868139 7226269 152 16988843882529327584 7495541 125 17312822701883979364 > 456.61 13.67 2.19 1.53 9.79 0.37 -0.02 -1.56 8.56 -1.33 -0.08 -1.47 -0.05 -0.08 > 974.992 > 255.5 > 2 5 10 $$$$