110669 -OEChem-03292408563D 40 42 0 1 0 0 0 0 0999 V2000 2.9686 0.8639 0.3338 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.0111 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.0138 -0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.4130 0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2387 -0.5943 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 -1.0419 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 1.3725 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.6953 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -0.7660 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 1.8876 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -2.3766 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 2.2887 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -1.2503 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -0.0191 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.7906 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 3.2597 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.3903 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 3.6506 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -3.0977 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 4.1370 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.3584 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.3089 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -1.3449 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -2.6146 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -1.8429 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.5775 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -2.6855 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 1.9999 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -2.0166 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 -0.3400 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -1.6287 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -0.2849 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 0.9877 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 0.0075 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -1.5799 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 3.6602 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -4.3983 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 4.3282 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -3.8798 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 5.1947 -0.4745 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 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 110669 > 0.6 > 1 6 5 4 3 2 > 27 1 -0.2 10 0.1 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.15 28 0.15 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.15 5 0.27 6 0.1 7 0.1 9 0.1 > 3.4 > 5 1 2 cation 1 3 cation 6 1 2 6 7 9 10 rings 6 6 9 11 15 17 19 rings 6 7 10 12 16 18 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001B04D00000001 > 97.1949 > 25.402 > 10411042 1 18338518512870318995 10693767 8 18131072688085572630 10906281 52 18334585667478715240 10967382 1 18338518641961287928 1100329 8 17978505657501596352 11578080 2 17200196328183495945 116883 192 18195244412581731927 12553582 1 18338525144320637191 12730499 353 18048036569634638971 12788726 201 17901957343773377434 13009979 54 17846508019476679539 13134695 92 18408039602365345479 13140716 1 18049718826408744232 138480 1 18410857659178018549 14790565 3 18193853745449131492 15042514 8 17616820928938439947 15403338 16 17171200089504305864 15490181 7 17255131558354562200 16087824 20 17762062039172389625 16945 1 18338528559098744856 17134986 127 17904762537354008892 17539 30 17907569233941326087 17818456 19 17559411175515179433 18785283 64 18118138084909368947 19591789 44 17617389818926511978 19930381 70 18266174127123381359 20645477 70 18263632030670697559 20775438 99 17546955881762373821 20905425 154 18196936578599873174 21524375 3 17540241473314895849 2255824 54 18340488996762878343 2334 1 17474111376722245232 23419403 2 17608047041318989700 23558518 356 17973729078141892450 23598291 2 18059860592872288423 238 59 17614231888603844981 266924 87 18410289173397141204 2748010 2 18339356358458601592 3060560 45 18195803192095567796 3091708 16 8997583462989436209 352729 6 17619350243789983923 3886686 26 16975303650295437792 46194498 28 18119781799401801903 474 4 18267302217547791643 495365 180 17980468281124586217 532947 4 18196661902556677916 54173680 148 17834115243156505258 6443956 14 18409448064033704853 7164475 11 18049445833739573214 7364860 26 18338518667710038121 81228 2 18118974593877372192 8272917 22 18340490092443756087 84936 182 17914618499656558185 9981440 41 17835514204500242137 > 405.48 5.68 5.18 0.94 5.47 4.14 -0.1 -4.1 0.82 -2.86 0.93 0.64 -0.38 0.15 > 857.36 > 228.6 > 2 5 10 $$$$