25812662 -OEChem-04162417253D 49 52 0 1 0 0 0 0 0999 V2000 -1.2833 2.4098 -0.2376 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 2.3974 1.3628 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -3.7869 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -2.3299 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 2.8867 0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 3.7271 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 2.1432 -1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -1.5155 0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 1.2363 0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.4378 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.5610 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -2.8194 -1.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6428 -3.8999 0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7392 -0.5880 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -2.8224 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -4.9966 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 0.7277 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -1.1339 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -0.2060 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 1.6942 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.1566 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -0.7048 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 2.0211 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.1586 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 1.5190 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 2.0289 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 1.4879 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 1.3746 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 1.8332 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 -0.7118 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -1.1176 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -2.2941 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -2.6330 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -3.1244 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -4.1991 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -2.5749 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -3.8196 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -2.1064 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -4.7618 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -5.1394 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -5.9447 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 0.5192 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -1.7614 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.0856 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -0.2308 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 2.1891 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 1.1848 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 0.9761 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 1.8636 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 25812662 > 0.8 > 2 38 47 29 20 17 12 18 3 11 13 44 46 27 23 42 48 28 15 14 26 16 40 4 25 30 45 10 31 1 43 39 9 41 36 37 32 24 21 6 5 35 7 33 8 22 19 34 > 35 1 1.5 10 0.37 11 0.37 12 0.28 13 0.28 14 0.11 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.56 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 3 8 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0189DEB600000002 > 80.3827 > 55.866 > 10074138 170 18191002677442780346 1100329 8 18265608776420995922 11014199 57 17688317106432208051 11115154 58 17627211701360407071 11421498 54 17201363958304095777 12156800 1 10133150680223007591 12293681 4 18048309247885656091 12788726 201 18195512908437020571 13140716 1 18337106779042788363 13540713 4 18128544950183130136 138480 1 17256527418378157850 13911987 19 18261667091427872213 140371 6 17758957412674917092 14787075 74 18271806770157462968 14790565 3 18268998591743294161 14866123 147 18410290315652745906 14931854 50 18197188513245301039 15131766 46 15938975304043605740 16728300 4 17027666358485672570 17138139 8 17843088585801289693 17357779 13 18052248785457838334 19319366 153 18335696079654360591 19427546 20 18118698840488326148 19591789 44 18195244421119003373 20028762 73 18198899219371609791 20587220 17 17266702402783928953 20642791 13 18196362852378496060 21133410 62 18188755207779497151 21236236 1 18340484586158623412 21344244 181 17845385357410845118 21796203 349 16899653436473125611 23559900 14 17543339463248255697 3178227 256 18049454651064319443 3383291 50 18193276278938675938 38695281 34 18268995280713476673 4058900 60 18192722141846312089 469060 322 16660359324970615671 5171179 24 17628347487432391648 5486654 2 18411704261720379893 59755656 520 18408603643604236100 6669772 16 18267871588414699294 70251023 43 17410477111084348959 > 565.2 9.69 5.68 1.29 4.26 6.43 0.12 -7.62 1.44 -4.1 -1.43 -1.2 0.8 -0.77 > 1204.524 > 314.7 > 2 5 10 $$$$