70680664 -OEChem-04242403143D 52 54 0 0 0 0 0 0 0999 V2000 4.9200 0.0738 -1.0142 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -3.2008 0.6512 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 1.2972 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.0644 -0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 0.7621 -2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -0.9972 0.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 1.2289 0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -0.8535 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 0.4578 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 0.3000 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 1.8547 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5718 1.5672 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 2.6182 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.3207 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 -1.5135 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.4558 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 0.7064 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 2.4178 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -1.7386 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -1.3031 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.2124 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.5477 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 -0.2113 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -1.9713 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -3.0541 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 0.5057 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 3.5886 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 -0.2876 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 0.1943 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 -0.5871 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 2.3661 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 1.7802 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 1.4201 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 1.8431 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 2.9776 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4472 3.4787 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 -1.7030 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.3652 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 -0.2456 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 2.6983 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 2.1974 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 1.0663 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -2.0819 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 0.3231 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -2.8146 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -0.2107 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 1.4506 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 0.1315 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 3.4443 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 3.7699 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 4.4965 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -3.9267 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 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 44 1 0 0 0 0 24 45 1 0 0 0 0 25 52 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 70680664 > 1 > 1 9 38 28 34 10 5 40 23 30 4 31 7 39 8 21 26 20 32 19 22 35 36 27 25 16 11 15 14 17 37 13 12 18 33 29 3 6 2 24 > 27 1 1.45 14 0.57 15 0.44 16 -0.01 17 0.36 18 0.36 19 0.17 2 -0.08 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 3 -0.57 37 0.37 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 52 0.15 6 -0.49 7 -0.85 8 -0.57 9 0.06 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 8 15 19 25 rings 5 9 10 11 12 13 rings 6 16 20 21 22 23 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436805800000001 > 44.6016 > 35.541 > 10 15 16950290602575986103 10554248 39 16486710094620153798 11386260 185 17988932141684377732 12107183 9 18261664948544451432 12661589 4 9439136338490690892 12778500 126 18114452410696561112 12838862 33 18261660499153855717 1361 4 9150907091393073656 13673619 4 12103554274529941747 13685833 64 9151168753579373007 14123256 34 9583513231465077197 14216079 64 9223227434824515873 14930077 153 17844799486065959863 15238133 3 18261114106045710778 15350500 55 18059007410889345208 20281389 69 18408890633382316595 20511986 3 18261947471651573791 20554085 129 18271230660571842899 20691028 202 18334861615054140141 20715895 44 18342175592166349272 21033648 29 18260553363088385658 21150785 3 13470403396464722058 21196832 93 13685716390761795085 21298829 104 18263087622397535621 21585481 151 11097861757427566433 21774942 28 17917433064476242296 21859007 373 17532076212314882541 23522609 53 16878810303593097678 23559900 14 18201172005192133886 23929065 36 18193272125636605523 2748736 6 18408600375171274173 2838139 119 18341332215250169031 312425 54 17750222759898318514 33382 64 11602813606069528788 3472631 163 18344147003202749199 3918712 181 18409450310297241668 44249763 50 17846206825693098526 44880168 125 12035727643642368601 465052 167 8862648115153812355 5104073 3 17531812492770000290 60123966 16 17703241693259045532 6058803 2 17243871361312683294 6712543 237 14345800452919021233 7970288 3 9006763277639439913 > 530.8 21.39 3.42 1.35 15.03 0.22 0.22 18.29 -1.39 0.84 -1 -1.9 0.37 1.55 > 1089.692 > 307.3 > 2 5 10 $$$$