53383123 -OEChem-05052419423D 60 64 0 1 0 0 0 0 0999 V2000 -0.2305 2.7868 2.5839 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -0.6160 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -1.4131 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 0.8923 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 0.2651 -0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 0.7329 -0.9943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 0.9751 0.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4337 2.0583 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.5694 1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 0.0961 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.3392 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 1.9410 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -0.3337 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 3.3100 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -0.3741 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.5142 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -0.7525 2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 3.0690 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -1.5826 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.1511 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -0.2272 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 4.4264 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 4.3062 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.1373 4.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.1295 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -0.1847 4.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -1.7813 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -0.8572 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -2.2156 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 -2.1265 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -1.3276 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 0.5988 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0703 -1.6344 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -3.3927 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.3034 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -3.9365 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 1.9639 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 0.6419 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 3.5007 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -1.5211 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 2.9865 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 5.3897 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 5.1729 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.8732 5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -2.1579 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -0.4780 5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5513 -2.3913 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 -0.7543 -3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.8000 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.6452 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -1.8726 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 -0.3616 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -1.9067 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 0.9797 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.0002 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 1.4839 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9138 -2.1256 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -3.8850 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -3.7274 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -4.8528 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 21 28 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 33 2 0 0 0 0 27 47 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 34 1 0 0 0 0 29 49 1 0 0 0 0 30 35 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 53383123 > 1 > 14 51 50 43 23 36 39 41 17 25 27 45 47 21 16 19 8 29 31 48 15 52 30 37 35 42 26 7 13 38 20 32 22 2 11 33 1 9 49 6 10 34 46 28 24 40 12 18 4 44 5 3 > 53 1 -0.19 10 0.57 11 0.63 12 0.18 13 0.36 14 -0.15 15 0.12 16 0.19 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 7 0.5 8 0.12 9 -0.14 > 6 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 15 20 21 27 28 33 rings 6 19 29 30 34 35 36 rings 6 4 6 8 11 12 13 rings 6 8 12 14 18 22 23 rings 6 9 16 17 24 25 26 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E8FD30000000E > 141.9114 > 45.713 > 10622 236 18272093751239763567 10721379 63 18271525424092997060 11285246 1 17386288671000038556 11377469 6 18059018276481247342 11578080 2 16953983917515209796 11582403 64 17246933530722779096 11720765 8 18338501002267476589 11763715 3 17632311051093936152 12166972 35 18272644640925108574 12633046 712 17535511142390206970 12788726 201 16915690100994308345 12977781 61 17605286270664371626 13009979 54 17917158195348681950 133893 2 18267329636640439516 13636023 20 18192125184051417902 13911987 19 17687212062992472420 14068700 675 18059571339441123446 14114206 34 17315935264804761652 15219462 58 17755342081178520009 15297060 5 14616631001567990209 15328829 1 17701569326802651248 15361156 5 17614028204692705038 15484559 13 12481937233140538675 15513586 35 13825282826552088578 15775530 1 17314533593120799992 15878777 1 11201583069630472840 17686467 74 18269826533717760506 17909252 39 18337664308310217084 1813 80 18271805675241145646 19311894 1 18046899386390164357 19315092 285 17988351590917930738 19319366 153 17984981758981364364 20600515 1 15482665788882387819 20775438 99 18117826918339444495 2132832 1 18201163165584500848 21987440 362 16011238402774728948 22393880 68 17023447712827216759 23569914 152 17687140299021688871 244849 19 17605009159089129019 345986 75 17561368382946810461 3552219 110 17917707981760506706 376196 1 17391333475315015325 3886686 26 15979219305640538262 4015057 19 18114192925398471816 4017518 198 15452246309500073214 44802255 64 17031369913275737652 469060 322 18196099833040130930 4756261 7 13971105645593917506 5223283 242 18187360979236786813 57527295 17 17532086094723419462 58260988 647 18188228541055729747 9658208 31 16443067239945506707 > 706.91 11.34 4.72 4.04 7.58 3.56 -5.46 -11.85 10.6 -9.31 1.82 3.97 -0.31 -0.03 > 1573.213 > 373.7 > 2 5 10 $$$$