49790819 -OEChem-05072403413D 51 54 0 1 0 0 0 0 0999 V2000 0.0007 -3.1600 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -2.1971 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 2.0866 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 3.5258 2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 -3.7329 1.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -0.5889 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 4.8113 0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.0877 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5686 -0.9405 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -1.6302 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -2.8645 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.6530 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -1.6453 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -1.2146 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 0.0704 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -2.0765 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -3.3070 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 1.1903 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 0.0908 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 0.1902 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 2.4300 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 1.4298 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 2.5498 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 1.1394 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 -0.2873 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 1.8098 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 0.3828 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 3.5984 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 1.4314 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 1.6486 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -0.0916 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.5857 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -1.8887 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 -3.4221 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.1431 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -1.8109 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -0.2365 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -4.0010 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 1.0887 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.6727 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 1.5221 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 3.4788 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.4442 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.0885 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 2.6260 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 0.0388 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 5.6431 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 4.9605 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 1.7946 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2065 0.6159 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7591 2.2787 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 28 2 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 49790819 > 0.8 > 2 95 67 90 58 12 92 77 85 37 34 94 104 47 52 39 41 80 73 29 100 70 28 96 83 75 97 46 99 56 102 13 45 87 48 81 32 78 103 98 91 31 43 55 68 60 76 74 89 40 57 25 49 64 101 63 50 59 26 69 38 66 1 33 61 9 30 79 54 71 11 10 93 42 44 4 65 3 18 72 36 62 35 24 14 84 88 6 7 51 82 27 86 5 53 8 16 20 15 19 22 23 17 21 > 40 1 -0.36 10 -0.14 11 0.39 13 0.57 16 -0.15 17 0.16 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.08 3 -0.36 30 0.28 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 5 -0.62 6 -0.55 7 -0.8 8 0.34 9 0.14 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 8 9 10 11 rings 6 15 18 20 21 22 23 rings 6 19 24 25 26 27 29 rings 6 5 10 11 14 16 17 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7BF6300000002 > 113.4054 > 45.786 > 10042902 136 8574421037426200860 100830 39 18336263544061365556 10291535 26 18412262861240428913 10554248 39 15769229362122233028 10675989 125 17619352009128005753 10937287 8 18194126218347371851 11135609 187 18263635174940868413 11135609 201 18342742884336890849 11297750 10 17176867204806234571 11477941 20 17915163840138135695 11720765 8 17266393383680872910 12107183 9 18043236969382780090 12390115 104 18333742320627449302 12422481 6 17530959147345652380 13965767 371 17606689024020591695 14251764 75 18054517911180885921 14347329 18 18343295960165851392 14395042 24 18115322184771639057 14466204 15 18262234525658874628 14739800 52 18339347631127196298 14848178 96 18266739069746462269 14849402 71 17832428596641533315 14950920 106 13768219276042737501 15021287 119 16515398599747284188 15119646 57 17274553027116611297 15347590 135 17968388956467335715 15513586 35 17026592435550859548 16728433 281 18269012972333297828 16992779 147 17619646683008436601 19246450 95 17320671913642070408 19309040 13 17702391645873961349 21033648 144 18261385603264871342 21033648 29 16878780474960493087 21401589 2 18409454648508492723 21859007 373 18343589534529418132 22956985 138 16602673713686825531 23522609 53 17022914484448092988 23559900 14 18267026042509113582 24771293 8 18270981132580082491 283562 15 18334295392699954275 2838139 119 18273209777586101828 3117164 225 18041831814823342730 312425 83 17344914014324349821 3525247 154 17775560953795657008 376196 1 18268995271828331663 4144715 1 18334585650726549298 474 4 17976537213917994771 5104073 3 18040148505507664706 5372103 7 17533470406360815861 57527585 21 18202276975564509669 633830 44 17980763740836371479 6371009 1 18335977657483556925 6677587 24 15583090650338091079 7288768 16 18189065209411633065 9849439 229 18193844739049937193 9981440 41 18335139786995460251 > 578.97 15.54 5.28 1.6 30.72 1.81 -0.3 15.55 2.45 -7.89 1.94 -0.77 0.31 0.66 > 1282.001 > 309.2 > 2 5 10 $$$$