5486172 -OEChem-04252403003D 50 53 0 1 0 0 0 0 0999 V2000 3.4893 0.3372 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -1.6981 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -2.5193 -1.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -2.4159 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 1.0137 1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -0.6134 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 2.3928 -0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 2.2997 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -1.4386 0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.0087 -1.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8616 -2.0277 -0.7362 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3479 -0.2416 0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9935 -1.3942 0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4398 -0.6401 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3762 0.8802 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 0.0920 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.6525 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 2.1482 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 1.6895 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 3.1858 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 2.9604 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 1.4247 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.0427 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.8428 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.3450 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -0.2001 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -0.8591 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -0.5676 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 -1.2265 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8506 -1.0806 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -0.3294 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.8977 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -0.9229 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -0.7288 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.3339 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2993 -0.5960 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 0.6572 2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.0400 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.8933 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 -3.0144 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 4.1748 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 3.7815 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 1.6375 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -1.8730 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 1.5616 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 0.1993 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.9779 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6897 -0.4489 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -1.6253 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4616 -1.2706 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5486172 > 0.8 > 4 10 16 14 9 8 12 7 6 13 11 5 3 15 2 1 > 43 1 -0.56 10 0.28 11 0.28 12 0.42 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 0.09 2 -0.68 20 -0.15 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.4 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 6 -0.16 7 -0.53 8 -0.57 9 -0.53 > 4.2 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 15 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 6 17 19 22 23 24 rings > 30 > 4 > 1 > 0 > 0 > 0 > 1 > 10 > 0053B65C00000004 > 96.9266 > 86.322 > 10165383 225 17846211220673640648 10411042 1 18335139760903512940 12107183 9 18126865815454598129 12166972 35 18272936024433374528 12236239 1 18130233752967182107 12422481 6 17989209214008061903 12516196 113 18409446994460162985 12596602 18 16415480458665987859 12623949 98 17774731840301933358 13150687 139 18046091465241442212 13533116 47 18343022232951524249 13540713 4 18126840500653448612 13685833 64 18259984885923537227 13862211 1 18334295357886060963 14341114 328 15985098626305078770 15183329 4 14634868622059714595 15324884 4 17840848708933174116 17492 89 17974568001388613330 1813 80 18336272270807176869 18222031 100 18410580573663009815 19301679 30 18411992360443431193 19377110 9 17775004613326482185 1979834 28 18060143141269082638 20028762 73 18341614836973501039 21267235 1 18334859415476509096 21279426 13 18186795869220854685 21315764 119 15502643880989172171 21682296 61 18408045091903138451 21781051 124 16298681568173362531 21792934 111 18411978058255303993 22224240 67 18059847420381541538 23522609 53 18048353052352365525 23559900 14 16950848128181176905 23569943 247 18124324800669788059 3004659 81 17748831808495093670 3383291 50 18113335327925664987 3504750 166 18059573547628845807 3663271 9 17060340725811753907 4340502 62 16774078487851884014 465052 167 18408325501079165038 5104073 3 18200590272771136432 > 564.56 17.07 2.88 1.37 16.54 1.8 -0.17 -12 -5.39 -2.4 1.16 -1.03 -0.51 1.02 > 1245.663 > 299.9 > 2 5 10 $$$$