24825432 -OEChem-05122401533D 58 62 0 1 0 0 0 0 0999 V2000 1.6128 -0.9819 0.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -1.0338 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0540 -2.4157 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3690 -2.2185 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -0.9024 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.8089 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.0826 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -0.7339 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -1.5916 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -0.1814 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -0.5779 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.6463 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.3706 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -0.0658 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 -0.1345 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 -0.5240 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -0.6271 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 2.1480 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 1.9751 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -1.5268 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.6305 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 3.5297 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.3569 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 4.1340 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 -1.1688 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.9884 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.0887 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -3.1965 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -2.7799 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -2.5705 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.4524 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 0.1238 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -3.1460 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -3.6375 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.8710 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -0.9430 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 0.9154 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -1.5806 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -0.1804 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -1.6688 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.7404 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.2961 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 -0.4182 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.0304 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 0.9578 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -0.5348 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9517 -1.6132 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8204 -0.0852 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 1.6920 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.3878 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -2.5103 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 1.3567 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 4.1348 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 3.8278 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 5.2098 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -1.8694 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 1.9683 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 0.3676 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 24825432 > 0.8 > 1 15 18 22 5 3 8 7 10 23 11 13 16 4 12 25 20 14 9 17 6 24 19 21 2 > 29 1 -0.87 10 0.14 13 0.03 17 0.1 18 -0.15 19 -0.15 2 0.51 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 38 0.4 4 0.14 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 7 -0.17 8 -0.28 > 6 > 7 1 1 cation 1 1 donor 5 2 3 4 7 8 rings 5 2 3 5 6 9 rings 6 10 11 12 14 15 16 rings 6 13 18 19 22 23 24 rings 6 17 20 21 25 26 27 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017ACE5800000001 > 91.1035 > 36.015 > 10006869 2 18265316353207962360 10165383 225 17561368387801064146 10169797 241 17539444272004650915 10688039 33 18113616763820199556 10906281 52 18339941350089214585 1100329 8 18265897045455012042 11115154 58 16120729068097356735 11297750 10 17550974506435933447 11578080 2 17557436383543081657 12035758 1 18337947995416098449 12422481 6 18270125582523668913 12516196 113 18260264165913568403 12633257 1 18130785681111453570 12788726 201 18260839167988366028 13134695 92 18261388992363624805 13140716 1 18194973070039677107 133893 2 17974560609390330685 13583140 156 18041842955936756123 14787075 74 17677053567672637706 14840074 17 18341615953258244524 14955137 171 18268447869634896587 15131766 46 15336838760661443648 15238133 3 17750249023686740229 15775530 1 17695633952503352366 1601671 61 18343024418931355617 17349148 13 18059015102837785027 17876694 64 17459200607258666260 17980427 23 18059012903740592127 1813 80 18337967722221968237 19319366 153 18188206615621709922 20197701 30 11600007643452367872 20600515 1 18187663378919317611 20642791 35 18198063784494142368 20691752 17 18196394553226471139 20739085 24 18340218443904098633 21033648 29 17749932441119824893 23419403 2 18042102376008423733 23559900 14 16009313231836103627 23845131 108 17400641524102052753 3178227 256 18261403269441611083 3380486 145 18340199696814619175 3380486 77 17895773832180815771 34934 24 18267296715784440632 350125 39 18125727790475133742 394222 165 16591161568765210670 4340502 62 16200152096860321286 59755656 520 16343692236676886174 69474 34 18410289250315993417 7495541 125 17677629703718950595 81228 2 17903377913244583629 9981440 41 17407358513865805882 > 550.67 9.91 3.68 1.86 1.21 4.15 0.64 -3.13 -6.14 -0.61 1.46 0.45 -0.48 -0.04 > 1204.65 > 298.3 > 2 5 10 $$$$