55903090 -OEChem-05082422153D 51 54 0 0 0 0 0 0 0999 V2000 6.8539 -0.3145 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 2.8032 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -0.3529 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.7056 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.6622 -1.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 0.9482 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 -2.5318 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -0.7305 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 -1.8440 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 0.5480 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 0.6533 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -0.4969 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 1.7908 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 2.7448 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -0.8757 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -3.0700 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 2.7778 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -2.8633 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -2.0984 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -3.1947 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 1.8477 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.8783 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 3.7386 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 2.8391 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 3.7694 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -0.0803 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 -0.9319 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 -2.2468 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0428 -0.4162 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 -2.9983 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 -1.2496 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 1.5851 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 2.6077 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 3.6923 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.0388 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -3.9558 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 0.7731 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -3.6617 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -3.2010 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -2.6159 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -2.1895 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -4.1483 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 1.1301 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 4.4681 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 2.8752 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 4.5173 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.0288 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -2.6899 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 0.6085 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -4.0295 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0509 -0.8931 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 30 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 55903090 > 1 > 2 34 110 43 53 25 91 107 22 94 68 92 84 67 9 82 88 20 96 66 102 101 64 90 4 74 30 29 51 21 17 39 76 89 54 86 44 3 87 62 37 80 12 33 65 8 69 1 13 97 50 59 72 49 61 40 15 71 28 48 103 47 56 104 109 108 5 35 57 98 55 79 106 99 75 63 38 14 10 18 46 81 58 95 100 31 27 52 19 45 26 16 73 7 70 24 77 85 11 83 60 6 78 105 23 93 42 41 32 36 > 46 1 -0.57 10 -0.01 11 -0.14 12 0.62 13 0.62 14 0.44 15 -0.15 16 -0.15 17 -0.14 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 0.16 32 0.15 35 0.15 36 0.15 37 0.37 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.55 7 -0.62 8 0.03 9 0.12 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 17 21 22 23 24 25 rings 6 4 8 9 10 11 12 rings 6 7 27 28 29 30 31 rings 6 8 9 15 16 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0355037200000002 > 98.178 > 50.772 > 10622 236 18116420449809574427 11227150 75 16373782489209839699 11513181 2 18124606288367291950 11552529 35 18124594185107123808 117089 54 18046635770473292507 12107698 1 18411983567717143343 12166972 35 18040999565745004877 1361 2 18261392320630612521 13631057 29 18410857638083191492 13692114 37 18122621928236570160 14040221 97 16737236190005098740 14068700 675 18411700984702212808 14394314 77 18412831278856874409 14681490 219 18334856121495094787 14705955 166 15697453139401110835 14904385 45 18341043090910473119 14931854 50 18186519895131983415 15001296 14 18190734426533469971 15347590 135 18058720438053991296 15721738 202 18341896289889137635 15927050 60 17550385584688256629 17909252 39 18341891892111807794 19315092 285 17241586356579071930 19319366 153 17907017627144772653 20028762 73 18411983559681246078 20775438 99 17691666197666000167 20775530 9 18338782456222413971 208703 8 18341892969948216759 21315759 148 17488743355727009772 21814621 53 16843881933689111570 3886686 26 17623582947203478967 44880168 125 16988843852090465383 46194498 28 17168702071863260781 463206 1 18266458896361288875 484989 97 17824836773852356243 66674814 147 17894914035457178184 6697151 62 18058990883892340573 7970288 3 18412543245248421959 > 600.43 16.95 5.11 1.22 10.87 1.8 -0.11 -17.57 2.99 1.1 -1.37 0.11 0.33 -2.43 > 1317.043 > 320.5 > 2 5 10 $$$$