46283319 -OEChem-04252402023D 42 44 0 0 0 0 0 0 0999 V2000 -6.6885 -1.4619 0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -1.1289 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 -1.0175 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -0.1361 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 1.9612 0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 0.6433 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 0.4802 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -1.1420 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5035 -0.6051 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 -2.1405 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 0.6160 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -0.0775 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.6570 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 2.0428 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 2.6413 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.0207 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 0.2211 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.0046 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 1.0306 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.6113 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -1.4209 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.6144 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -0.1409 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 1.1391 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 1.0803 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.6872 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 -0.6303 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -0.1497 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 -1.2034 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -2.7484 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -2.8214 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -1.1594 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 2.6798 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 3.7198 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 1.5278 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -1.6855 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 1.9881 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -2.3766 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1008 1.2918 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 0.8123 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8031 -0.0042 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 -0.6212 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 46283319 > 0.8 > 1 13 10 5 15 18 12 11 19 4 8 7 9 3 14 2 17 6 20 16 > 31 1 -0.56 10 0.28 11 0.41 12 -0.15 13 0.09 14 -0.15 15 0.16 16 0.54 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 5 -0.62 6 -0.55 7 0.37 8 0.37 9 0.28 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 11 cation 6 1 4 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 5 11 12 13 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C23A3700000001 > 91.0049 > 40.597 > 10 15 18341884226402072104 10066227 112 8718823184899063166 106641 1 17632574985007672746 11315181 36 17967256398817435257 11524674 6 16917067780579856231 11646440 116 17203887458049281288 11796584 16 17458341987846697307 11963148 33 18409161134212307422 12166972 35 17676490566185176164 12236239 1 17676490553357802332 12516196 113 18412825806967623561 12760667 363 18411983568428903393 13073987 5 17987799601715435824 13288520 33 18334576850348283909 13668630 136 15936413338085753130 13862211 1 18341331180205404631 1420 363 18412829087847858063 14251732 16 18410573994522289504 14251764 18 17988924483562041846 14848160 23 18335138708984399127 14849402 71 16056306354179720874 15048467 5 10447929468674731482 15183329 4 11530475636181441759 15188451 53 18114177540778144738 15716309 27 18202282519839903983 1768 4 17203033189344348488 17834072 8 10809342239328190150 17844677 252 18342462530151906872 18006028 8 18412261748949602149 18222031 100 17530967981856152388 18608769 82 18341610447584989546 18927931 339 18411986849578248047 19433438 28 18342735204919722832 19489759 90 17822010891640313429 20281389 69 10879994652994737694 20621476 66 9871751303834348995 21054139 6 17749108889905072066 21130935 74 18269272371050902434 21236236 1 18342459201958349865 21267235 1 18272092682710434044 21623969 137 17989490705990776054 21682296 61 17988090967416832326 21756936 100 12391508681420480325 22224240 67 17132111355361188190 23035841 295 18186802478557954723 23198884 109 14490471993925626959 23402539 116 18335137601035713805 23559900 14 18114744961845820865 29717793 49 14634868622550052258 3004659 81 17676487275954987301 3009799 131 13117998911729750910 335352 9 18335136489351581221 3383291 50 18187089507371375115 3545911 37 17917989469663888420 4073 2 18339367344467798224 4325135 7 17561360682091554669 465052 167 18341899618588901574 474229 33 18342458140457680815 5104073 3 18200594675075678546 59682541 35 18271802467222042890 5969126 39 18341885282669108437 59755656 215 18334013878314053314 636775 8 18334588953308226494 > 440.78 19.99 1.98 0.84 11.85 0.65 0.04 -9.04 2.52 -2.11 0.15 -0.22 -0.19 1.17 > 942.563 > 242.7 > 2 5 10 $$$$