25163045 -OEChem-03292403583D 39 40 0 0 0 0 0 0 0999 V2000 0.8631 -2.8158 1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 2.0318 -0.2877 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5322 -0.1265 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -0.0571 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.8514 -0.1753 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7497 -2.9935 -0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 0.4075 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 1.4770 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -0.2216 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 0.9222 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -0.7733 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 0.2902 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 0.9992 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 0.1521 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.9199 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 1.4557 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -0.6884 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 1.6872 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 0.6152 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -2.2935 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 -0.3809 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 2.3259 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 1.8656 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -1.0334 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 0.5259 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 1.7262 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 0.1727 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 -1.6213 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 -1.1568 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9891 -0.1560 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 1.0695 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 1.6696 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.5906 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -1.0119 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 2.3212 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -1.5401 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 2.7156 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.5786 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -3.9501 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 25163045 > 0.8 > 1 19 4 28 23 11 26 29 32 12 31 15 7 18 17 30 20 21 27 16 6 22 10 2 25 8 33 9 3 5 13 14 24 > 20 1 -0.57 13 0.37 14 0.1 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.13 2 -0.52 20 0.54 3 -0.52 34 0.4 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.87 5 0.91 6 -0.8 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 7 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 017FF52500000001 > 60.2459 > 45.752 > 10090160 65 18260830397216754633 10366900 7 18411132550560773521 10616163 171 18272649082765421887 11545043 162 14189567577321117583 12107183 9 17478900385790618249 12236239 1 18131633387275500805 12788726 201 17274266029096463377 13083527 12 17898272919369438378 13167823 11 18272368647117451325 13631057 29 18200307866325105399 13760787 19 18131630072061576941 13836976 161 18335142007266062308 14528608 73 18341893012950597965 15375358 24 17749394745837770441 17834072 33 18202844361686695973 18681886 176 18272926167646908176 200 152 18272087206289729385 20645477 70 18338515227668230391 21054139 6 18341886441983009743 21065198 48 18272651191604439265 21421861 104 18119251649343187545 21521239 73 18059859450316243806 21709351 56 18410006641816245373 2255824 54 18411418427609871765 23402539 116 18131631196657713037 23402655 69 18341892961790766005 23559900 14 18271234028448623345 300161 21 18271519819867232265 3060560 45 18408604768811665116 335352 9 18409452492994046798 33824 294 18334013856717384507 34797466 226 16200154343407947640 3545911 37 18410012139790829321 4072396 5 18187634791833286576 42630746 31 18411983525173463734 474 4 18334579066018866569 474229 33 18409448111156967042 59755656 215 18336266756016103012 7495541 125 12894778298689227141 8272917 22 18340492158059222807 9999458 23 16225770739910736364 > 379.04 12.73 2.37 0.91 7.08 1.74 0.04 -4.99 -1.4 -1.91 0.21 0.7 0.29 -1.08 > 791.294 > 214 > 2 5 10 $$$$