2382353 -OEChem-04242414403D 53 56 0 0 0 0 0 0 0999 V2000 1.8370 1.1837 1.2825 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -1.0500 -3.0907 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -2.4396 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.8758 2.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 -2.1277 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 1.6490 1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.5546 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -2.6716 1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -0.6507 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -1.3248 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 0.7171 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.4341 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.2910 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.7156 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 2.9379 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -0.8036 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -0.9514 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 3.9009 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 3.2238 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 -1.0675 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -0.6227 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -2.2073 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.0894 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -2.6032 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 -0.4852 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 5.1674 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 4.4903 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -1.7422 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -1.1504 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.7058 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 5.4620 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -0.9696 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 -1.1983 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 1.4016 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 0.3522 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.3046 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -3.1283 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 3.6822 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 2.4819 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -1.2121 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -0.4187 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -2.9373 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 0.8929 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -3.5832 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2744 0.2327 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 5.9239 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 4.7166 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 -1.3559 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -0.5661 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 6.4472 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -1.6693 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3785 -0.2835 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8064 -0.9909 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 18 38 1 0 0 0 0 19 27 2 0 0 0 0 19 39 1 0 0 0 0 20 29 1 0 0 0 0 20 40 1 0 0 0 0 21 30 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 31 2 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 29 32 2 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 2382353 > 1 > 3 18 22 35 59 52 2 69 42 37 30 58 50 64 15 20 28 51 14 63 34 46 1 25 6 62 29 27 26 4 21 72 33 17 44 9 40 10 43 16 31 60 57 70 23 47 54 65 5 19 38 61 71 41 11 36 32 49 48 13 45 66 39 8 12 53 67 7 55 68 24 56 > 50 1 -0.08 10 0.08 11 0.12 12 -0.05 13 0.72 14 0.57 15 0.1 16 0.09 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.28 34 0.4 35 0.37 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.58 7 -0.55 8 -0.88 9 -0.09 > 8 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 5 1 9 10 11 12 rings 6 15 18 19 26 27 31 rings 6 16 20 21 29 30 32 rings 6 17 22 23 24 25 28 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 00245A1100000003 > 125.8028 > 60.901 > 10190206 1 18261686887453618662 102385 1 17834954170671761307 10815517 723 18270976643864426617 11297750 10 18272357673302587240 11331351 85 17846493768943976913 11386260 185 18194661874395797789 11607047 74 17340949468175220521 11720765 8 18197501929409377997 12342043 65 17632576029190881314 12788726 201 18260545576550048850 131258 43 18199481032847905052 13540713 5 17899408693527414090 13617811 41 18410572890241324198 13673619 4 17704075092601725506 13757389 114 18125171437528909617 13782708 43 17775007839311476390 13911987 19 17968103022781775491 14068700 675 18334290959618153412 14117953 113 18271232890603965679 14294032 229 18122070805752754960 14508225 48 18410860983593754920 14556957 393 18187661179891151804 14565420 104 8430052966049986925 14918310 93 17632579314419565391 15183329 4 17894630361536891799 15198563 99 18410296869667546485 15705408 1 18046613771322949957 15721738 15 17611772367235553612 16090146 7 17167863028938451794 16994733 274 14996274834472043591 18365409 1 18195813960323494741 19246450 95 10590938449717774606 20554085 129 8502382126585707871 20642791 239 17241055412895772540 21120745 212 18411142389904177873 21133410 127 17245241349165809085 21285901 2 18131350795649419862 21365058 113 18338238284119452613 21641784 216 18334013848270076012 21716022 299 18194414505006058085 21792961 116 18040155106408434907 22122407 14 15140977149130627966 22224240 67 8430319043695749651 23536364 44 18335695027556185069 23559900 14 18121200225357435411 23576562 1 18193268827148974263 249057 25 17822293419559219114 249057 3 18341037619687101815 255183 451 18198060477263283839 3103668 31 18263634088161142261 340366 18 18129092510688708839 4017518 198 17479737569560058464 4066623 53 18409163337899178700 4173938 188 11530772484260083125 4353968 344 18338525119616769270 4403749 210 10231747873589282435 46194498 28 17917990577971426136 5081480 168 18116978065877467805 6058803 2 17754728326093482242 6608658 132 18261680268012573516 6700243 42 18128553578313096332 > 643.15 17.32 5.6 1.99 5.1 12.8 0.75 -19.79 13.26 5.52 0.38 -3.17 -0.64 -0.25 > 1406.863 > 352.9 > 2 5 10 $$$$