3689 -OEChem-05072416293D 51 53 0 1 0 0 0 0 0999 V2000 2.6283 -0.7560 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 0.4713 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -0.4621 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.3241 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -1.0423 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 0.8780 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.9752 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 0.8820 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 -0.4524 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9509 0.2294 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 0.1000 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8658 -1.8785 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 0.1915 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 0.1996 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 1.3801 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 -1.0313 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 1.3910 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 -0.9033 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 1.3453 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -1.0661 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 1.4827 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -0.8117 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2182 0.1223 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 0.3814 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 1.0183 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 -1.3970 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 -1.7868 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 0.2752 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 1.9003 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.0054 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -0.3583 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 1.6066 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 1.2534 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 0.1936 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 1.0969 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 -0.6441 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 1.1039 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -1.9663 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -2.6093 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -2.1967 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.8198 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 2.3384 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -1.9645 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 2.2529 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -1.8444 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 2.2705 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9822 -2.0184 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 2.4175 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -1.6727 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0472 0.0951 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9467 1.3660 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 24 1 0 0 0 0 2 51 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 3689 > 0.8 > 6 56 64 37 26 24 61 27 60 66 23 38 17 32 44 53 19 2 49 65 39 40 47 25 52 48 63 43 13 22 33 7 31 20 14 34 35 21 12 16 29 46 42 50 18 45 28 11 58 9 3 41 1 54 36 51 10 15 8 57 4 55 59 5 62 30 > 31 1 -0.68 10 0.14 11 0.42 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.45 7 0.27 8 0.27 9 0.27 > 6.2 > 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 13 15 16 19 20 23 rings 6 14 17 18 21 22 24 rings 6 3 4 5 6 7 8 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00000E6900000006 > 62.2168 > 35.522 > 10 15 12179846095597346175 10066227 49 16844740729205335510 10087517 78 17022897918305954277 10366900 7 17775851207072765267 10591671 39 18131072653614608807 10670039 82 17703515410691376209 10763959 59 18186521033319721244 11089746 13 18114181947156238021 11297750 10 14058658477378007562 11315181 36 18060701702456757537 11524674 6 12967128324545662453 11719270 70 18130500851634143374 11963148 33 17418086620232470823 11991303 11 18059568144075276503 12011746 2 17918274255285041355 12166972 35 17489587891667344305 12236239 1 18407478860035468834 13073987 5 9222964651028408798 13533116 47 16588575414680039592 13540713 5 17557436387658642515 13668630 136 15697993055555666957 13673619 4 14979958068598026417 13685833 64 13255080511074751280 13782708 43 15339121225512862429 13862211 1 17274821354881384515 14123256 10 17703790319248146511 1420 363 16128654167716176355 14251752 14 18343860017956902135 14729087 3 15647050469500020173 14767858 380 17989486320818272829 14849402 71 8790302448584792470 14933364 13 18113338608958288093 15021287 119 12895065224322185361 15048467 5 16877942737262746129 15142383 8 9007067850412165683 15183329 4 18410573972382905721 15301273 46 14996282501320780874 15352257 5 13110964227687725365 15461852 350 16515689983382494251 15716309 27 12319733679177028745 1577012 14 18059866017109924368 15961568 22 18260832570613119133 17093844 174 13406795541271317757 18335252 114 18335420175798807404 18681886 176 18131345345056210280 18927931 339 16415479364187389681 2026 5 15338017256674561148 21033648 29 16588585435176792316 21130935 74 14562526275890195161 21150785 3 18335136514519874551 21267235 1 17274823588802532939 21315759 40 17775007864790707418 21315763 178 12179841731800180761 21315763 191 10807929388820413433 21424621 283 16660639597599180033 21521721 280 10807926073105505270 21623969 137 10375874090677002164 22224240 67 15213020488071600336 23035841 295 14189575247916391125 23081809 10 18060424577469547643 23522609 53 16987184762011233200 23559900 14 17845360215389537145 23569943 247 14187642220585972196 23576562 1 18266740375258642053 255183 451 18050849919401383798 2838139 119 17894631461639272637 300161 21 16587740936915328779 3004659 81 18342734130697773152 3178227 256 8142080992199817589 328310 630 18113629988567933621 335352 9 18343310267434961854 4073 2 17386011688512056499 4325135 7 18273214201418319157 445580 160 17346313847688845599 59755656 215 17132116831592131902 59755656 520 18334008415321537167 6328613 192 18186523232511353005 7226269 152 14851603276511790709 999808 66 12895068548854011589 > 477.19 21.83 1.47 1.3 1.59 0.13 0.15 -2.2 -10.38 0.27 -0.18 0.22 -0.2 -0.76 > 1010.375 > 266.5 > 2 5 10 $$$$