4826751 -OEChem-05181306323D 45 47 0 0 0 0 0 0 0999 V2000 -3.9100 0.5573 0.5063 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 0.4361 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 1.5001 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -1.0082 -0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 0.7821 1.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.8595 -0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 0.9681 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 0.9667 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 -1.1293 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -2.1700 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 0.6122 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 1.6414 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 1.3321 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 1.6455 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 1.9913 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 1.2979 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -2.2613 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -2.7367 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 0.0615 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 0.1067 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -1.0616 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -1.0243 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -2.1928 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 -2.1742 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -0.2029 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 -1.2787 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -2.9654 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -1.8707 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 0.0875 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 1.9169 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.3193 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 2.5167 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 1.3648 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 2.1948 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -3.2451 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 -2.1541 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 -2.2556 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 -2.0005 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 -3.0682 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 -3.5978 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 0.9975 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -1.0840 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 -1.0101 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -3.0882 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -3.0551 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 4826751 > 0.8 > 1 14 49 21 30 18 32 26 5 29 44 37 46 45 40 27 19 15 24 25 20 33 23 50 13 16 38 51 43 39 6 31 35 28 4 12 17 42 10 22 41 47 2 34 3 48 7 9 8 36 11 > 31 1 1.45 10 0.36 11 -0.15 12 0.23 13 0.01 14 -0.15 15 -0.15 16 0.32 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.65 30 0.15 31 0.27 32 0.15 4 -0.85 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 -0.57 7 -0.01 8 -0.15 9 0.36 > 6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 3 5 6 13 cation 5 5 6 8 12 13 rings 6 19 20 21 22 23 24 rings 6 7 8 11 12 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0049A67F00000001 > 36.8837 > 35.646 > 10042902 136 18262528090451747230 10074138 170 16843618062886588560 10319926 262 16271661030532740253 10498660 4 14201400452592099028 10928967 22 18411132524654306502 11796584 16 17988641865770758580 12422481 6 17704079477415435446 12596602 18 16988558022565386210 12633257 1 16701471207188952235 12969540 114 13551478064034968840 13103583 49 17632025173274781832 13583140 156 16917057863236456337 13675066 3 15985102990298098864 13914758 101 17203041873436391417 14187579 7 13623529056302579558 14466204 15 10015576186734304926 14848178 5 18271232923813710279 14848178 96 8862949376939367030 14950920 106 16128373821730880418 15163728 17 12324514286361020665 15209294 21 11455896857686283361 15463212 79 8430305806116628497 15537594 2 18114190700510701322 17857418 61 18411693275515237850 17959699 21 11746930967351493780 193927 3 18410012181959650594 20691028 202 10810159151094340631 21033648 29 12247413314244109931 21401589 2 9871749121948654695 22950370 63 18334303050082758672 23379529 103 17970918983935290427 235170 7 15213019328156474538 23559900 14 18412257354829358744 25122255 55 17989212508147919926 2838139 119 12324229573269411734 2916195 48 9871746879812260256 312425 54 17918274255248254834 3472631 163 11026336331275142647 34797466 226 14418429758189576762 4259306 186 18187079542608526964 44062 13 18410290276833964229 46194498 28 16734676505233842175 463206 1 18260551104331565042 465052 167 18201444649530798452 5104073 3 16845570945750291802 559249 180 18342737382673577661 59755656 520 18193834835024599525 7237137 82 14851607687269130005 7970288 3 17977668933400795155 960060 61 17968101906733148244 9981440 41 15051183264347662017 > 471.08 14.49 2.84 1.72 9.14 1.37 0.36 10.9 1.7 -1.23 0.28 -1.51 0.62 0.02 > 993.79 > 266.4 > 2 5 10 $$$$