4496096 -OEChem-05231313433D 56 60 0 1 0 0 0 0 0999 V2000 -0.9832 1.5408 0.0058 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -1.1326 -1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1925 1.4711 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 3.2781 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -0.9773 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 0.9508 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 2.7507 1.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -0.8528 -1.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7811 -0.3155 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 0.2782 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 0.2234 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -0.4064 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.0836 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.4203 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 0.9735 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -0.4084 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 0.5014 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -0.8514 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 0.2148 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -2.0055 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 0.4356 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 0.9831 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 0.2915 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -2.6555 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -2.4768 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -4.2477 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -3.7765 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 -3.5979 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.7421 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -5.4463 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 2.3060 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 2.5552 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 3.7090 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4495 3.3264 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 1.9555 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.8202 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 0.5676 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 0.2497 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 1.0560 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -0.3363 -3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.3442 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 1.5102 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4627 -0.9499 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 1.5254 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7989 0.2951 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -2.3006 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -1.9815 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -4.2730 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -3.9544 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 0.2591 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 -6.0039 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -5.1415 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -6.1357 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 4.7098 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3152 3.9694 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 1.2153 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 31 2 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 6 50 1 0 0 0 0 7 29 3 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 4496096 > 1 > 1 12 30 29 20 31 33 26 27 28 5 6 17 11 21 15 23 32 10 13 24 19 22 9 25 14 3 18 7 16 8 4 2 > 48 1 -0.08 10 0.03 11 -0.18 12 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.17 19 0.33 2 -0.36 20 0.05 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.49 3 -0.28 30 0.14 31 0.71 32 0.05 33 -0.15 34 -0.15 35 -0.01 37 0.15 4 -0.57 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 -0.57 50 0.37 54 0.15 55 0.15 56 0.15 6 -0.49 7 -0.56 8 0.42 9 -0.14 > 6.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 18 19 21 rings 5 3 32 33 34 35 rings 6 10 12 15 16 22 23 rings 6 2 8 9 10 11 12 rings 6 20 24 25 26 27 28 rings > 35 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 00449AE000000001 > 101.0568 > 55.856 > 10050765 1 18265332991759078488 10190206 1 18337941356256703575 10411042 1 18049160270708610971 10835480 77 18060135428035417512 11007060 377 18200600185777877217 11135609 187 18198624324833422729 11136131 41 17897442788528661907 11443803 9 18187641363523659057 11991303 11 18187087231212014487 12013929 29 17044007193357533093 12758862 11 18272930505775224936 13383665 225 18045227282354322605 13383668 254 15913329138589380651 13540713 4 18200869703016814665 13540713 5 17823431559052406029 14190465 44 18408042930954794716 14294032 229 17968088669074789229 15131766 46 14926237102933227055 15347591 1 18337953523419309928 15361156 5 18191597551714408723 15927050 60 18336824187691806323 19301676 85 17838350583391225503 19301679 30 18120937476053468075 20505436 4 17895752890358046635 22311459 1 18336544915532047952 23559900 14 18201429298674754104 23576562 1 18188783849793093005 249057 3 18335701632994638605 3383291 50 18410860932760931849 3633792 109 15769495326964404188 397830 11 18200593726362821968 4073 2 18412261744749469930 4403749 210 18059004099242498502 4408954 64 16592848298030041243 4625314 4 18410857664601919372 513202 73 18266748068141304075 59755656 520 18336257952129789765 6009941 240 18413669102331841248 6669772 16 18197220248658872047 6691757 9 18412268307486158073 6698420 124 18129111013565790001 9658208 31 18411695470586619073 > 691.58 24.14 5.37 1.38 28.55 4.93 0.47 -8.71 -0.71 -19.34 -0.56 2.18 0.42 2.83 > 1525.479 > 373.5 > 2 5 10 $$$$