54642463 -OEChem-04252400033D 62 65 0 1 0 0 0 0 0999 V2000 -7.5093 -1.4063 -1.0157 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 2.2748 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 0.8071 3.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 1.7097 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5393 -1.5575 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 0.4158 0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 1.8703 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.6218 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2971 1.8662 -1.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 0.6144 -1.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.5002 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5970 2.4632 -0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6490 1.7955 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 1.2036 0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4477 2.8532 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 3.5535 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 1.0672 2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 3.1507 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 0.6044 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 0.6249 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 -0.1584 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 -0.8594 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -1.5658 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -2.1612 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 0.2080 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 -2.1514 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -2.3555 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3235 -2.3955 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7080 -0.0262 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2014 -1.3280 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7047 -3.5268 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 -3.7310 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -4.3167 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3805 -0.4210 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 2.4020 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 1.5221 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 0.8767 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 2.1315 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 0.2803 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 3.8100 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 2.9821 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 4.4820 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 3.7628 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 1.9979 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.2459 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.5346 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 3.9025 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 2.9771 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 0.7288 4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 0.4273 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -1.4484 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -3.0019 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 1.2415 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.9331 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 -3.4117 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 0.8472 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6419 -3.9827 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -4.3466 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -5.3877 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4108 -0.7873 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3315 0.2645 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1672 0.0817 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642463 > 1.2 > 1 52 64 15 50 41 32 22 61 18 54 39 68 36 11 57 69 2 34 45 43 33 6 59 35 24 20 44 58 27 37 55 56 14 46 63 53 67 29 30 25 5 40 60 66 7 51 38 23 49 28 21 65 4 17 16 19 42 3 13 48 62 26 9 12 31 47 10 8 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C71F00000001 > 84.7363 > 55.88 > 100830 39 18410856555403442454 10100884 174 18334011722583492418 10391435 84 18409718578269810560 11135609 201 9222963578009154741 11135609 99 18340768229782439820 11477941 20 16153425026101871701 11497681 19 18335702771614334708 11607047 191 17201377166078072297 117089 54 18190745435025890283 11763389 116 18060422391506346118 11963148 33 18188485753999866994 12124843 1 17751068314511130215 12522641 126 18115033038783664164 12522641 68 17174315898809331285 12633257 1 15697160806963664773 13165053 68 18264212586111771124 13257819 101 11818991868398409809 13347071 3 18412826910590544262 1361 4 18337952273726297046 13690498 29 17967244313649974349 13782708 43 18201717358062838176 14040221 137 13038642686967248715 14178184 131 18059288867889965823 14202775 3 18058454215445353198 14340393 91 18334010601185389148 14856354 85 18200594683392247973 15082195 135 17751089217832168732 15152005 1 18124032596986149735 15183329 4 17676482856776882354 15461852 350 18409738327404877820 15467298 65 18116704119689277074 15510800 12 18131360704239316151 17909252 39 18049447234289301985 18608769 82 18409729522415933156 20505436 4 17461156557468621537 20982279 24 16629700427537203438 21756936 100 8718825366842442897 21796203 349 15697720419014932248 25025965 108 17774140358812518047 2838139 119 7925620094862964938 395649 100 18335422353125543462 437795 150 17749677389030567315 44280117 145 18409169892135238876 44426695 248 15840984610845071030 44880168 125 18129935819359970751 4625314 4 18336265644411481364 484989 97 18343301492278725272 54039377 194 18187373151358407539 54583773 228 18336552711873195100 58083652 198 15626209230532168289 6009941 240 18129943378022240065 6376802 90 17982739566867627868 6691757 9 18200318698412396505 > 644.05 27.86 4.79 1.34 57.03 1.96 -1.03 27.09 7.18 -10.2 0.35 -0.86 -0.76 0.12 > 1373.403 > 357.4 > 2 5 10 $$$$