23378546 -OEChem-05072410393D 52 57 0 0 0 0 0 0 0999 V2000 -2.2877 3.0878 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -4.7975 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4117 -1.1367 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -1.1983 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 3.9370 0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -0.3691 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.6809 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 0.9340 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 0.3827 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 1.9654 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.6729 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -2.1103 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 0.8685 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -2.2461 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 0.0209 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -0.4770 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 3.4346 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -1.2642 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 2.9473 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -2.6356 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 1.8276 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 0.8457 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -0.9149 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 -1.6391 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 -3.4000 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 1.4060 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -0.7695 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 0.0540 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 0.4632 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3312 -0.2087 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -2.4117 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -2.8135 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -2.0441 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -3.2740 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 3.6537 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 3.8977 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -2.9380 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -2.9000 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 4.9081 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 2.8868 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.7956 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -1.9642 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -2.6200 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -3.1411 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -3.1815 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 2.1433 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 -0.2532 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 1.1750 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -5.2462 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3261 -0.6623 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1182 -0.0361 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3719 0.7242 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 1 0 0 0 0 2 49 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 29 2 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 23378546 > 0.8 > 1 2 3 4 > 35 1 -0.57 10 -0.14 11 0.09 12 0.14 14 0.14 16 -0.15 17 0.44 18 -0.14 19 0.54 2 -0.68 20 0.26 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.73 6 -0.15 7 -0.14 > 3.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 8 13 16 rings 5 5 10 11 17 19 rings 6 13 16 21 23 26 28 rings 6 15 18 22 24 27 29 rings 6 6 7 8 9 10 11 rings 6 7 9 12 14 15 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0164BA7200000001 > 101.8539 > 61.199 > 10006869 2 18412254026582819922 10050765 1 18195246607473790804 10411042 1 18194680354453830562 10906281 52 18269015187496321629 10967382 1 18339645641295492192 1100329 8 18196092368128072350 11513181 2 17986674761895967535 11578080 2 17242441725338757006 11719270 70 18408597068204952250 11963148 33 18335692892705029979 12011746 2 18411984692987700573 12107183 9 17619070529686509587 12166972 35 18041000661067641132 12236239 1 17489593394010585749 12516196 113 18343301500246368717 12553582 1 18341880918264358422 12788726 201 18339077094809806696 12838862 33 18339907316705148308 13140716 1 18123755510884538888 13402501 40 18336546105263576813 13540713 5 18121789322565040488 13911987 19 18190197843637415324 140371 6 18338248140352017232 14681490 219 18411697677967466669 14790565 3 18338243781387778572 14840074 17 17775287187614146597 14866123 147 17329989097608294387 14931854 50 18335701615903758543 15196674 1 18411421700132306300 15351339 4 18261945238041499777 15439362 3 17907295803586975976 16087824 20 18340209597047383401 17492 89 18124031226505790950 17980427 23 17274281533490753193 18608769 82 18042128816518187563 19319366 153 18335699477131974982 19591789 44 18122348149081066018 20642791 13 18271534104100485089 20775438 99 17395811472768630316 21236236 1 18271813388965764761 21267235 1 18341339941690671116 21279426 13 18337952290409859237 21421861 104 18189900820895066938 21641784 216 18188790386865257948 21792934 111 18341600521404021864 221357 26 18410568501301394149 22311459 1 18411138064760678448 23558518 356 18048609126712145544 23559900 14 18267016340261569409 23569914 152 16978429045981700389 24771750 20 17901962064338074989 283562 15 18340772537492602345 3004659 81 18187363242515551004 3178227 256 18337684125879605795 335352 9 18339080496534681269 3380486 145 18191606326633366379 34934 24 18412260674833647518 350125 39 18408604790693242053 4073 2 18114186392595505011 46194498 28 17749669705085934189 463206 1 18268147732914976343 5283173 99 18260543390259285821 5486654 2 18338524152989943356 59755656 215 18408604768527101279 6004065 56 18199742721173507511 70251023 43 18058181518263183854 9709674 26 18198633133737071702 > 589.82 12.75 4.32 0.79 9.6 0.6 0.02 2.28 -3.41 -2.67 1.43 0.19 0.06 -0.21 > 1345.087 > 309.7 > 2 5 10 $$$$