658308 -OEChem-04242409563D 45 47 0 0 0 0 0 0 0999 V2000 5.4444 -0.6785 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.8953 0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -1.2743 -0.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.1864 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 0.6061 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 1.3610 -0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -1.9080 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 0.4156 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -3.0162 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.5670 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.8930 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 1.4594 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 2.6231 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -1.7365 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 2.9511 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -3.3505 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 2.0156 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 0.1845 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 0.0220 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 1.2969 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.5343 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 3.7026 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -2.1012 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -2.6553 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -4.0053 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -1.6591 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -0.8666 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 -2.6091 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 3.1045 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 3.9767 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -4.3888 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 -2.9239 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -3.3607 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 3.0081 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -0.2812 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 1.7353 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -1.5090 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 4.2339 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 3.2895 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 4.4162 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.4317 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -2.4932 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -3.7475 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4869 -2.3539 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -2.2613 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 658308 > 0.8 > 6 34 47 52 53 13 2 10 25 17 59 45 58 39 20 28 30 64 29 54 48 1 38 31 46 63 65 16 49 21 5 40 12 3 61 36 41 51 60 55 8 23 62 9 4 43 33 22 57 27 44 26 32 50 42 35 15 37 7 24 11 19 14 56 18 > 30 1 -0.36 10 0.11 11 0.41 12 0.1 13 0.17 14 0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.08 2 0.59 20 -0.15 21 -0.15 22 0.14 23 0.28 25 0.15 29 0.4 3 -0.71 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.6 5 -0.62 6 -0.62 7 -0.33 8 0.6 9 -0.15 > 5 > 7 1 1 acceptor 1 3 acceptor 1 4 donor 4 2 5 6 8 cation 5 2 3 7 9 10 rings 6 12 17 18 19 20 21 rings 6 5 6 8 11 13 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000A0B8400000006 > 76.8343 > 35.522 > 10254770 206 17181647382651901802 10693767 8 17983279719857601503 10940486 97 18189629245981900324 1100329 8 17903349312719918755 11135609 149 17768218539803992543 11809386 21 18261108552268369226 12363563 72 18193284215488715759 12403259 226 18341891935008849712 12549972 3 17703491238652585449 12553582 1 17902813069120803705 12555020 224 18265608784398844973 12643181 29 18193275192385256958 12788726 201 18189325930747907393 138480 1 16464453462687044577 13911852 28 18196652019932245631 14251740 79 18260266321929102387 14347332 77 18410852170262958058 14790565 3 18123186802208791585 14866123 147 18411706461486817075 15042514 8 18408892858523801873 15250474 111 18189047617236696698 15352361 1 18267585891120678167 15475509 8 18338513166690719595 15927050 60 18194397797893661583 17492 89 18411698820460285908 18393751 57 17121677213642544544 19141452 34 18271253811025459321 19301676 85 17692255131723527359 20286276 3 18410016559001492672 21065198 57 18411138009427607780 21133410 171 17544136862350407514 21133410 58 17908693283399000439 21279426 13 18335125536768270999 21307412 95 17983870982197722494 21478907 32 18339080501415119609 21703447 108 18339067311523035936 221490 88 18341334465961244640 22393880 68 18335134259546071098 23536364 44 18191000448887587919 23559900 14 18340481171976478624 316301 35 18412260645443765466 3421961 26 17836646692923689985 4073 2 18410854340096908712 44062 13 18339364071992869022 5104073 3 18131069325373833016 5365585 94 18189060943823780202 559249 180 18191024508777343178 58902169 19 17388002802267461430 59755656 520 18190456065703669333 613672 6 18047461515719637947 7970288 3 18124311868164102183 9709674 26 18410293648705454176 > 463.13 12.66 4.76 0.93 16.53 0.17 0.2 -10.41 -2.87 -5.36 -0.33 -0.38 -0.45 0.6 > 992.988 > 258.5 > 2 5 10 $$$$