71220692 -OEChem-05072415143D 56 59 0 1 0 0 0 0 0999 V2000 1.7178 -5.4935 0.8739 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 -3.7197 -0.9052 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 0.4426 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 1.3981 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 3.0543 -0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 4.1756 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 3.0398 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 0.9928 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1060 2.1119 0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0815 2.5034 -0.2827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7219 3.5621 0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4314 0.4114 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 2.0179 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.1523 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 3.7009 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -1.0884 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 0.5610 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -1.7101 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -0.3247 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -0.9225 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 0.1329 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -3.0992 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -1.6369 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.5133 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.6976 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -3.6884 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.8955 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -2.4688 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -1.9981 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 0.7618 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.6759 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 2.7562 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 4.1072 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 0.8710 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 0.5832 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 2.3859 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 2.6183 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 2.7065 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 4.2132 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 4.7705 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 3.3112 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -1.5444 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.2749 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 0.4557 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 0.2496 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 3.4480 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -3.7109 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 2.8689 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 4.2706 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 -2.0165 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -0.9012 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -0.3398 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -3.3322 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -2.6452 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -5.5199 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -5.7004 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 48 1 0 0 0 0 6 11 1 0 0 0 0 6 49 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 M END > 71220692 > 1.6 > 1 57 34 56 54 2 48 8 22 40 42 19 35 17 36 59 12 21 43 47 3 16 41 32 45 53 51 25 29 18 7 39 55 11 58 27 20 13 31 4 23 26 30 14 46 44 33 6 52 37 50 10 5 15 38 9 28 49 24 > 38 1 -0.21 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.01 27 -0.15 28 0.19 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.1 56 0.1 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 27 rings 6 19 21 23 25 28 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 043EBDD400000001 > 74.3375 > 60.958 > 1100329 8 17618221054054496863 11014199 57 18411694361752197247 11135609 187 17831294274588614389 11513181 2 18270978920054265942 11578080 2 17483360094873079650 12539773 59 17989213629118312881 12553582 1 18120367649545753486 13122387 1 15960612120139328016 13140716 1 18412260661864323704 14117953 113 16825868461938056332 14251757 5 17258229462589595166 14279260 333 16094047807742346162 14931854 50 18049441736171663124 16110190 28 17618225010009507626 19930381 70 18264207087662205107 20764821 26 18118701026077650856 20775438 99 17616475876035529837 21857420 4 14684083050207815342 25265897 201 17842302283925141671 3246872 21 18410294696650944690 4573279 73 18047198445743998686 463206 1 18195531625745617177 5265222 85 16826997661012966838 6287921 2 18410859858433298190 7097593 13 18266178322910810222 > 564.92 8.49 6.98 1.28 1.72 0.97 0.15 1.9 -0.89 1.73 0.09 -1.1 0.28 -3.05 > 1201.044 > 319.9 > 2 5 10 $$$$