6377236 -OEChem-05211322063D 39 41 0 0 0 0 0 0 0999 V2000 0.5559 3.6637 -1.1730 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 -3.0583 -0.3749 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -2.2359 1.6307 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -1.5383 0.1206 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 0.6343 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 3.6967 0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 -2.4495 -1.0816 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7768 -3.8934 -0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 2.0325 0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -2.7315 -0.6487 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0864 1.3926 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.3090 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 1.5769 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 2.4313 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 3.1347 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 2.2466 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 1.2118 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 0.6040 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.9850 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -0.4050 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -1.9941 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -1.7041 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -0.0523 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 1.4411 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.8147 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -1.0582 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 0.4352 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -1.8902 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 0.9758 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 2.1366 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 2.9070 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.6097 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.2262 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -0.1427 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -2.9946 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -0.2614 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 2.4094 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -2.0251 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 0.6344 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > 6377236 > 0.8 > 1 4 6 3 5 2 > 37 1 -0.24 10 0.91 11 0.44 12 -0.14 13 0.62 14 0.12 15 0.77 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.42 > 5.4 > 7 1 5 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 1 9 13 14 15 rings 6 12 18 19 20 21 22 rings 6 17 23 24 25 26 27 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00614F1400000001 > 63.0752 > 35.604 > 10042902 136 18408045095586033245 10864689 126 18187919548229074691 10928967 22 18340473491847258446 11387372 6 16768751143936451758 117089 54 18339371781143537782 12107183 9 18270128907646449513 12623949 98 18190466150123005391 12633257 1 15267330838575666504 13009979 54 18273220780966014041 13103583 49 15482373305930676444 13402501 40 18411136922273445675 13533116 47 18269551814270302297 1361 4 18194403278468045566 13690498 29 18113620036949062061 13989917 61 18047753994994028099 14251740 57 18338796818118213640 14251764 30 18410858724541034566 14289278 72 17559138505179226857 14420673 8 18270403759287184311 14681488 357 18335984250405867011 14863182 85 17971748037167258172 14950920 106 16773790446234363171 14951699 99 11239410732688000442 15064986 96 17632585907394096887 16991981 162 15938361543756420581 17492 89 18411418457917262009 17909252 39 18337393837408801824 1813 80 18040427802514034229 20715895 44 9151174255459158446 20775438 99 18046900760584532650 20775530 9 18270105834612324758 21033648 29 11887667416050305932 21307412 95 18194955254314925717 21344244 246 18261966228148705148 21365058 27 17908700980032673776 2260408 40 18273212032133300608 22950370 63 18410858720224968084 23379529 103 18411136909535782102 23559900 14 18336536205897125145 239999 70 17750784639672276777 3117164 225 18412548683136273025 3737641 26 18342451522255786968 4394409 98 15381632357181181846 46194498 28 17968653934047192268 5486654 36 18270964531523765081 56633871 153 18270959163368766927 7918774 8 18409170991182220430 7970288 3 18411138004678869014 8217 86 18410015399549622910 86090 222 17168987958103304321 9849439 229 10951756534276104091 9980921 52 17772724248144949887 > 524.82 14.16 4.62 1.29 4.45 0.56 -0.05 -17.3 0.46 -2.84 1.18 0 0.05 2.18 > 1137.766 > 292.1 > 2 5 10 $$$$