49790865 -OEChem-04192406473D 45 48 0 1 0 0 0 0 0999 V2000 1.2521 2.7229 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 2.7401 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1926 -1.6801 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 3.0229 0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 0.7500 0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.2913 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.5564 0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5376 0.8365 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 2.2111 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.2029 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.7664 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -1.2348 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 0.9933 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 2.3787 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 0.6064 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -2.0120 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -1.8452 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -0.4832 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 1.5550 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -3.3998 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 -3.2328 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 -0.6243 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -4.0101 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 1.4141 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 0.3244 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 -1.7603 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 -3.0895 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -0.5013 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -0.0820 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 1.5426 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 0.5570 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.0172 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 3.0230 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -1.5523 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -1.2542 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -1.2081 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 2.4235 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -4.0051 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -3.7083 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -5.0905 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3428 2.1517 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 0.2292 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 -3.9038 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -3.2466 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 -3.1065 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 26 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49790865 > 0.8 > 2 51 94 111 71 87 108 79 67 61 41 81 112 64 38 98 92 49 99 93 45 73 110 4 20 88 10 113 77 96 85 60 114 59 70 12 89 48 6 74 104 50 5 55 18 52 56 65 13 97 68 19 101 58 22 46 62 78 23 63 35 15 107 37 95 28 76 72 102 66 17 57 106 34 7 39 9 36 75 69 43 3 83 91 14 86 29 44 90 16 53 21 47 33 11 40 84 8 105 54 1 42 103 109 30 80 82 31 100 26 24 27 32 25 > 37 1 -0.36 11 0.57 13 -0.15 14 0.16 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 0.06 3 -0.57 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.55 6 0.14 7 0.34 8 -0.14 9 0.39 > 5.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 6 7 8 9 rings 6 12 16 17 20 21 23 rings 6 15 18 19 22 24 25 rings 6 4 8 9 10 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7BF9100000002 > 90.1111 > 35.638 > 11315621 136 18339651053413377214 117089 54 17770231461747703718 11719270 70 18411411844110861512 11796584 16 18189325780255019145 11963148 33 18336818814191853290 12107183 9 17912095953773738553 12422481 6 16916503623671552567 12623949 98 18412834581089983223 12730499 353 18339924930461234712 13150687 139 17972902495271729020 13533116 47 18201440307049843475 1361 87 18196103148343667831 13782708 43 18260548901440681083 13955234 65 18129372864330912800 13965767 371 10374719501306376986 14556957 393 14057265516542044335 14848178 5 18198899219286947274 14910302 57 17967806111976809621 15003188 105 18187926132529919322 15019793 15 18267583692483590359 15250474 111 18058996406502560111 15392192 29 17840601296746073182 15419008 42 18120069733291816181 15510800 12 18128537063626649670 15537594 2 17846497083930580093 15799311 1 18268450047573517385 16991971 28 18270685243624651862 17492 89 18268994194054712510 17909252 39 18413386527690905896 19958102 18 18040705953850572599 20567600 70 18337103450675573826 20645477 70 18411419501441353624 21033650 10 16733545988316686981 21197605 99 18267024045180100098 21279426 13 18263076635554090029 21307412 95 17335905582635599300 21344244 246 18341347609151482278 21623969 137 18342459282786781311 22149856 69 18339656645450455497 22393880 68 17968649433221606923 23424784 1240 18409175432600748715 23559900 14 18337099060649154993 23569914 152 17691088602353232711 239999 70 18261106409269573080 25222932 49 18200875213428044742 3004659 81 18261672571968885514 3089732 80 18410298003981900215 314194 84 18131345345446645541 32027 91 18192986032899540531 33382 64 18342179998581287801 345986 75 17418096494456644649 34797466 226 17095812096115243677 404807 78 17825686705109915810 4073 2 18261677068757771569 437795 96 18046356498229366019 439807 62 18260268529959387779 44062 13 18192712233240391045 4435113 14 18335998544511222243 444735 86 18264475355810224475 46194498 28 18041278884501089493 50009960 94 18043787867151943442 5104073 3 18202281364541506193 613672 6 18054776296249538526 6433294 58 18411700997840413066 7970288 3 17906169556114674178 9831232 110 18261678190187373367 > 528.08 16.26 4.61 1.07 21.58 2.73 -0.24 9.95 -0.86 -5.24 0.04 -0.11 0.44 2.13 > 1170.663 > 280.9 > 2 5 10 $$$$