53308676 -OEChem-04162400043D 40 42 0 1 0 0 0 0 0999 V2000 4.4156 2.5543 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 1.0043 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -1.5949 0.2490 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.7721 0.7412 -1.8594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -1.0482 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -1.2197 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -0.7982 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -0.6241 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.0191 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -2.9653 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 0.7458 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -0.8050 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 0.7041 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -1.4018 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 0.0095 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -0.0243 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 1.5196 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.2550 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -0.8510 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 0.7923 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.4774 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 1.5481 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.5353 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 0.0148 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -2.2850 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -0.7590 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -3.0088 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 -3.5357 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -3.4724 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -1.4045 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 1.3097 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -2.4372 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -0.5680 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 0.0081 -3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 2.1208 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -1.4679 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 0.8125 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.1619 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 2.9345 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 0.3218 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 39 1 0 0 0 0 2 21 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 53308676 > 0.6 > 1 83 102 37 90 3 84 33 93 89 45 39 63 78 56 57 91 38 51 50 96 64 70 85 101 95 27 68 77 61 86 58 19 80 12 100 32 65 62 49 82 99 2 87 52 97 4 81 69 103 47 48 60 44 59 88 98 79 8 20 31 66 76 67 10 55 43 75 26 74 24 34 40 15 28 17 41 29 71 42 92 21 54 73 36 30 35 53 9 22 11 72 46 94 13 16 18 25 14 7 6 5 23 > 32 1 -0.53 10 0.37 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.62 40 0.45 5 0.37 6 0.14 7 0.1 8 -0.14 > 4 > 7 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 4 7 9 11 12 16 rings 6 8 13 14 18 19 21 rings 6 9 11 15 17 20 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 032D6D0400000001 > 84.0128 > 35.557 > 10319926 262 15864629453818421698 10498660 4 15698001834020439810 105312 117 16272211851736102469 11046707 91 11891336464993564867 11089746 13 17775558763566835456 11370993 144 17749670675420916411 11545043 162 16081082663242720760 12236239 1 17988638562803816359 12363563 72 10447926165824002731 12633257 1 18260539048616424798 12788726 201 17489038050144034152 13103583 49 13767921278437407238 13583140 156 16515953826763762202 13675066 3 17167580475539898070 13994607 96 18060149747329483267 14251764 38 17273681251702830792 14420673 8 14852990752648221594 15003188 33 16056050030188694260 15163728 17 16269979766080879473 15188451 53 14707214356995024233 15342168 16 18340778065447412247 15463212 79 17489295365866394191 15475509 35 11822711559939742081 15484559 13 16321458663801353740 15575132 122 17344918417199305729 16988056 13 14532741261987588929 17780758 139 14345788349051957140 17857418 61 8358260328497102148 17870717 6 14189574143840861485 1813 80 10665520573591796451 19433438 15 17917990568606024990 19784866 240 8502356842361038953 20511986 3 17988629762605776712 20645477 56 17967812751859488598 20871999 31 15410891847285083059 21033648 144 18338506556234852500 21033648 29 17749376062408623844 21033650 10 16629984165069809850 21315759 148 15357697475155319088 21756936 100 18202849850744506539 22079108 93 18410867546904923187 22122407 14 18266188240581868433 22393880 68 15482662485989077846 22849339 104 15554439726221603797 23198884 109 16773798078000643317 23557571 272 15051724300602589747 23559900 14 18413107239427730114 23596394 208 13254800118598591508 27216 239 17676483943614130391 312425 83 16558204764680523468 34797466 226 14620503562692852776 4259306 186 10375871870478953770 474 4 18271246027885556615 5104073 3 18114737261501631714 5283173 99 14907900431589573266 57724786 102 18335431179336227532 5924683 9 17386013922390786067 602551 16 14923950041896710176 633830 44 18200318714584313615 > 431.05 13.09 2.11 1.83 12.71 0.36 0.45 -8.02 -1.99 0.33 -0.35 -2.85 -0.12 -1.4 > 939.266 > 234.3 > 2 5 10 $$$$