70528864 -OEChem-04242422203D 54 57 0 1 0 0 0 0 0999 V2000 -1.3855 0.0344 1.2876 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.4500 0.7407 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 0.2710 1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -2.3524 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -1.9045 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -0.8074 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 0.2589 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.3418 -0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8939 0.9387 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5001 0.7917 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2696 -0.3653 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0628 0.1838 0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0183 -1.4593 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 2.0453 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -1.6780 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7508 -0.5131 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2229 1.5948 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2729 2.1199 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -0.7721 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 1.9929 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 0.8662 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -0.6832 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -0.9839 -2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -1.5457 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 1.1072 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 0.0286 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -1.3115 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 0.0350 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 1.1559 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 0.5535 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -1.2140 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -2.3974 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 2.1155 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 3.0223 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.3573 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 1.6355 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 2.8944 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 2.4696 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.0917 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -0.8133 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -1.7706 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 1.8140 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 2.9490 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -0.4389 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.8424 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 -2.0508 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -2.5645 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -0.6288 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -3.1827 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 2.0990 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 0.9143 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 0.3077 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -2.1005 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 -0.3199 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 48 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 54 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 M END > 70528864 > 0.8 > 1 2 > 26 1 -0.34 11 0.34 12 0.34 15 0.28 16 0.28 17 0.34 2 -0.34 20 0.14 21 -0.28 22 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.15 53 0.15 54 0.4 6 -0.68 7 -0.57 > 3.4 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 14 17 rings 6 10 11 16 18 20 21 rings 6 16 21 24 25 27 28 rings 6 8 9 10 11 13 15 rings > 28 > 7 > 1 > 0 > 0 > 0 > 1 > 9 > 04342F6000000001 > 97.4082 > 61.004 > 10366900 7 11314310555096955230 10675989 125 16533676536865512724 11089746 13 16271922705831535873 12035758 1 18342447128852286122 12107698 1 18113618988708016136 12236239 1 17988925595404878546 12403259 226 18334288768994921700 12403259 415 18408316692265050644 12403814 3 18412541033709068453 12422481 6 18409174277412502649 12596602 18 16732986422823471940 12616971 3 18273212036422524908 12633257 1 17846498157645958261 13140716 1 18264492956274414923 13224815 77 18261106404826639693 13583140 156 17168965890033913127 13675066 3 18412542119792553069 14341114 176 18335707113229729872 14849402 71 18263648527767376904 14955137 171 18410582777023657928 15196674 1 18335419101255025805 15209289 33 17967814942123738115 15375358 24 10375868576001680460 15788980 27 14476956800727521214 16945 1 18187354411973002903 17349148 13 18202280325111524814 1813 80 16732987556958368373 20261772 1 18411138056434241151 20739085 24 18334587862075180181 21033648 29 18129361766172031336 21267235 1 18261117344646341178 22182313 1 18268995280306983663 23402539 116 18131061645560759702 23522609 53 17971506002738135332 23559900 14 18333443244711293948 335352 9 18408319964860903341 350125 39 18409171008689319172 392239 28 18187376428144206579 4340502 62 16128383679144639527 465052 167 18041292035959409643 5104073 3 18340766056376000826 59755656 215 17968095287466475963 > 532.33 11.77 2.19 1.36 3.1 0.51 -0.21 -1.19 4.52 0.2 -0.34 -0.81 -0.19 0.34 > 1164.477 > 289.1 > 2 5 10 $$$$