19289050 -OEChem-04242417003D 49 51 0 0 0 0 0 0 0999 V2000 7.0402 2.8460 -1.0354 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -1.6537 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -0.7174 2.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 0.6408 -0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -1.5445 0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -2.8113 -0.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 0.4952 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 1.6806 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 -0.2387 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.2166 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 -0.6314 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -0.5069 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 1.3567 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 1.2190 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.0290 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -0.9438 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 2.9561 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 -1.4726 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -1.8562 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -1.0503 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.7365 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -0.5148 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -0.3574 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 0.4633 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 0.7778 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 1.5986 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 1.7558 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 1.3637 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 1.8500 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 0.2826 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -0.4913 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -1.2186 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3955 2.1670 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 1.9020 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 0.7127 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 3.3502 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7109 2.7908 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 3.7264 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 -2.0631 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6417 -1.2048 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 -2.1134 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -2.0082 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -2.5931 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -1.7502 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -1.1113 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 0.3529 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -3.2883 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 0.9010 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 2.3599 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 19 2 0 0 0 0 6 47 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END > 19289050 > 0.8 > 8 40 34 30 44 11 19 48 2 23 1 33 5 35 16 4 42 20 39 10 26 12 37 32 22 49 31 6 25 50 21 15 27 14 28 47 7 36 29 43 18 9 46 17 45 41 38 13 3 24 > 35 1 -0.19 10 0.03 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 0.03 19 0.59 2 -0.23 20 0.62 21 0.44 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.84 44 0.37 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.73 6 -0.85 7 0.1 8 0.37 9 0.37 > 7 > 7 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 2 10 11 15 16 19 rings 6 22 23 24 25 26 27 rings 6 7 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 012653DA00000008 > 84.064 > 35.554 > 10 15 13840273593184109246 10280341 67 18052254288129907872 10319926 262 11314313849658617877 10554248 39 18196636416052185775 10591671 39 18272370893063899151 10670039 82 18130514028983710424 10906281 52 18270408191999317907 11961588 58 18410574011343612266 11991303 11 16845000303853322485 12236239 1 18408600332126551763 13533116 47 16588579787120602114 13685833 64 12103845648983925434 13782708 43 11599711883852241473 13955234 65 17024018268935819634 14211702 104 11023522740875380461 14251757 52 18334575715701860513 14528608 73 18272371962536778890 14767858 380 18130783473382205607 14840074 17 18260833695757179412 14931854 50 18131361817126682872 15183329 4 17918279740422540944 15301273 46 13984661422085293722 15352257 5 13038898945647872381 15575132 122 18410573942476721517 16994733 274 18040994004216686289 1979834 28 14418136175942892690 20567600 234 16298393460796461479 21033648 29 16371015087272498392 21049683 271 18341610469286887481 21150785 3 18413105091358077943 21267235 1 17775558772415551063 21298829 104 18334018302299284140 21585481 151 8646776603563918744 21637258 2 12031783647829614387 21792934 111 12613021761582529863 22122407 14 17531261546907929476 221357 26 16630524025147185762 2215653 11 15841830045118701234 2303208 19 14189568620344003555 23081809 10 18335974282171791091 23522609 53 17845110501300387169 23559900 14 17274526707382512761 23569943 247 11959467655585237132 249057 25 18199187296045020090 2838139 119 18187079520959890148 3004659 81 17988363651339519878 328310 630 18337394847005723361 3472631 163 18338803411721220988 34797466 226 16415474995788951368 397830 11 17168442535489437297 4073 2 18334859394978197163 4258327 124 17969512669596961598 4340502 62 16081370726356489794 465052 167 9727632809150594712 5104073 3 11891634390032519367 543368 44 18408606984629934089 54583773 228 18411697696012635941 550186 72 18409446947696551749 59682541 52 16056598712271392252 59755656 215 16630522899913337223 6898599 12 18270682103238310222 > 521.69 20.7 2.53 1.45 0.88 0.63 0.14 13.09 -8.27 0.05 -0.63 0.96 0.11 -1.51 > 1119.799 > 289.1 > 2 5 10 $$$$