54706216 -OEChem-03282419173D 45 47 0 0 0 0 0 0 0999 V2000 0.5510 -1.9415 1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 1.5317 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -3.1116 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -0.5445 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.5909 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -0.7153 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.6512 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.2679 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 -1.0020 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 1.7064 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 -0.0790 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 2.0853 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 1.4175 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -1.1762 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.8390 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 0.4359 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.9454 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 0.7614 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -0.2737 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 2.0701 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 -0.0198 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 2.3287 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 1.2849 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.7268 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 0.3201 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.3706 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.1186 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.2965 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.0250 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -1.0257 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 1.9359 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 2.3735 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -0.2982 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -0.3482 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 1.9037 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 3.1700 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 1.9072 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 1.6309 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 0.1035 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -2.3235 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 2.9188 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 -0.8289 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 3.3465 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 1.4881 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 2.2485 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 54706216 > 0.8 > 1 15 20 11 37 18 9 16 8 12 33 28 10 17 29 24 23 34 21 35 14 19 22 7 2 3 30 4 27 32 31 36 26 13 5 25 6 > 23 1 -0.57 14 0.62 15 0.03 16 0.05 17 0.62 18 0.03 19 0.12 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 39 0.37 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.55 6 0.3 > 4.6 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 18 19 20 21 22 23 rings 6 5 15 16 17 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 0342C02800000001 > 65.1974 > 35.548 > 10411042 1 17616532200221850667 10498660 4 18411420618106567928 10670039 82 18260549974744766036 12236239 1 17894910711168581299 12390115 104 18342747286842029233 12596602 18 14345805941428457964 12788726 201 17845654729111478921 12892183 10 11169910589320156042 12969540 114 18335689517154978509 1420 369 10735875071283376132 14251764 38 18191592050141040172 14528608 73 18410569574315256629 14739800 52 18337652205635332464 14790565 3 18198345053307128777 14840074 17 17167868568802704444 15183329 4 18341055129867171716 17857418 61 9511462225369333385 17959699 21 18410012147932371004 18222031 100 12535628275916373874 18608769 82 18335709403006974859 193927 3 11815606523741258429 19784866 240 13326848933507042881 200 152 15626225688962747158 20645477 56 18409732859062307071 20645477 70 17131841954075421998 221357 26 18131631170924930016 22289505 5 18273216405000604060 23227448 37 18338794623669727901 23366157 5 17758110402913769963 23557571 272 18268432515169160738 23559900 14 18273494572482854920 2838139 119 18408880707238232956 3004659 81 18411699855885131312 312425 54 10809337811322592149 3472631 163 18334576853962906116 34797466 226 18060705000147849557 351380 3 12535345671152190140 4028521 119 18411703183772544752 4340502 62 16805322155212582977 474 4 17675928694014811600 5104073 3 17967812713257232379 5283173 99 18413108372512664428 53794403 172 18189059870341010252 57724786 102 15864649370072137566 59682541 52 17489303036514292140 59755656 520 17312822684514498658 633830 44 18335413586849333630 9709674 26 18271241750023912984 9981440 41 18261669380602989946 > 445.76 13.71 2.57 1.1 4.93 0.25 -0.04 -6.87 4.77 -1.16 -0.24 0.92 0.19 0.69 > 945.442 > 245.2 > 2 5 10 $$$$