4680818 -OEChem-10101916053D 49 53 0 1 0 0 0 0 0999 V2000 3.9078 0.1556 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 0.1525 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 0.9805 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 -0.8456 -0.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5107 0.5517 -0.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3525 -0.8259 -0.6640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2275 -1.3787 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 0.3682 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.5971 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.1346 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 0.2682 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -0.9964 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 0.2846 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -2.1747 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -0.8821 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 1.4404 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 1.0067 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -1.0109 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 1.5659 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 0.1988 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 1.4931 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.2007 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 0.3863 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -1.5013 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -0.7538 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -0.9088 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0971 -2.4624 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.5820 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 2.6036 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -2.9971 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -2.2402 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -0.8124 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -1.7532 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -2.3964 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -3.0026 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 2.2846 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 1.1462 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 0.2765 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 1.9560 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -1.9010 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -1.1916 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 2.3931 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 1.8270 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 1.5756 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 2.3604 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -1.2937 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 0.1948 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.4684 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -0.0808 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 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 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 4680818 > 0.6 > 3 4 5 6 8 7 2 9 1 > 19 1 -0.56 11 0.45 12 0.06 13 -0.14 14 0.14 15 -0.28 16 -0.29 18 0.14 19 0.14 2 -0.56 20 0.56 22 0.28 23 0.28 3 -0.57 36 0.15 5 0.06 6 0.14 8 -0.14 9 0.14 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 20 22 23 rings 5 4 5 7 11 12 rings 6 13 15 18 19 20 21 rings 6 4 5 6 8 9 16 rings 6 6 8 10 13 14 15 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 00476C7200000003 > 49.8692 > 40.837 > 10 15 18339072792207514104 10670039 82 18268447771505192788 10675989 125 17040061049623333645 11089746 13 16415477160410296050 11132069 177 18202283619103586038 11578080 2 16662319590640833407 11646440 116 17846506953802304233 12107183 9 16665402569726653968 12236239 1 17967253113673641660 12403259 415 18341325647908264648 12507557 5 18334575758640893069 12592029 89 18334579027237632234 12596602 18 17821728360217718960 12633257 1 18342738563235845620 13140716 1 18198340864937775378 13167823 11 17095239233039368226 13224815 77 18202563968893739087 13288520 33 11746936486463440675 13533116 47 17274547521095020990 13583140 156 17458610225248820231 13668630 136 12901552347142111121 13675066 3 18343302591342096246 14341114 176 18334300850932824802 15042514 8 18268432519543710551 15048467 5 13542468661103244113 15196674 1 18340490078915282381 15375358 24 18409736140723302271 15788980 27 16805039605803126492 1601671 61 18411138039570922212 17349148 13 18413103974534640748 17844677 252 16950285104775585700 1813 80 16805606932819086734 19489759 90 17022901246572960621 19784866 170 18411986840714123375 200 152 17775002380085750461 20871999 31 11312060945875125271 21033648 29 17917416610567262424 21267235 1 18340218443803514478 21682296 61 17985840241661716038 22182313 1 18268999699770250478 23198884 109 14908184148507407326 23402539 116 18130782382286439269 23559900 14 18272377456137963742 23569914 152 11968667312350677955 23569914 2 13970557839705694234 23569943 247 17201657549336667086 26918003 58 18334860523926341569 296302 2 15626224627978964830 335352 9 18342179981174448508 34797466 226 10735875131507721464 34934 24 18272086068054889223 350125 39 18411423933621191516 3545911 37 18343304751731660830 3680242 22 18336551508058180978 4072396 5 18410848833294505906 4093350 32 17131000763239917359 465052 167 18040438793735647554 5104073 3 18336267962896970168 5385378 56 18270688549789204747 542803 24 17748829631030914764 59755656 215 18201447934991207390 7226269 152 18060419127393633744 7495541 125 17822017552929069060 > 455.72 12.32 1.83 1.19 5.72 0.4 -0.07 -2.02 -3.29 -0.67 0.19 -0.14 0.07 0.51 > 999.874 > 244.6 > 2 5 10 $$$$