@MOLECULE 111744 48 51 1 SMALL USER_CHARGES @ATOM 1 N1 0.6721 2.8362 -1.6067 N.2 1 noname -0.2401 2 C1 0.0434 3.9792 -1.1734 C.2 1 noname 0.0565 3 C2 0.8379 2.5377 -2.9275 C.2 1 noname 0.0410 4 N2 -0.1148 4.1827 0.1777 N.3 1 noname -0.0867 5 C3 -0.4605 4.9241 -2.1268 C.2 1 noname 0.0231 6 N3 0.3462 3.4310 -3.8340 N.2 1 noname -0.2609 7 C4 0.4689 5.3680 0.7762 C.3 1 noname 0.0299 8 C5 -0.9201 3.2196 0.9029 C.3 1 noname 0.0090 9 C6 -1.0637 6.0309 -1.7828 C.1 1 noname -0.0111 10 C7 -0.2851 4.5944 -3.4902 C.2 1 noname 0.0319 11 C8 -0.0028 5.7000 2.1390 C.2 1 noname -0.0507 12 C9 -1.1268 3.4126 2.4326 C.3 1 noname 0.0158 13 C10 -1.6010 7.0353 -1.4346 C.1 1 noname -0.0264 14 C11 -0.7770 5.4942 -4.5294 C.3 1 noname 0.0469 15 C12 -0.6996 4.7349 2.9493 C.2 1 noname -0.0480 16 C13 0.3324 6.9875 2.6510 C.2 1 noname -0.0540 17 C14 -2.1808 8.1084 -1.0644 C.2 1 noname -0.0258 18 C15 0.3186 6.4974 -4.8959 C.3 1 noname -0.0597 19 C16 -0.9710 5.0132 4.3238 C.2 1 noname -0.0613 20 C17 0.0354 7.2589 4.0154 C.2 1 noname -0.0660 21 C18 -2.5957 8.2583 0.2901 C.2 1 noname 0.0130 22 C19 -2.4107 9.1510 -2.0164 C.2 1 noname -0.0243 23 C20 -0.5846 6.2801 4.8475 C.2 1 noname -0.0622 24 N4 -3.2191 9.4365 0.6373 N.2 1 noname -0.2633 25 C21 -3.0600 10.3623 -1.6277 C.2 1 noname -0.0315 26 C22 -3.4562 10.4657 -0.2623 C.2 1 noname 0.0173 27 N5 -4.0699 11.5792 0.1608 N.3 1 noname -0.1209 28 H1 1.3415 1.6246 -3.2450 H 1 noname 0.1062 29 H2 1.5301 5.1403 0.8764 H 1 noname 0.0485 30 H3 0.1462 6.1930 0.1411 H 1 noname 0.0485 31 H4 -1.9045 3.3251 0.4469 H 1 noname 0.0438 32 H5 -0.3620 2.2906 0.7859 H 1 noname 0.0438 33 H6 -2.2020 3.3803 2.6084 H 1 noname 0.0329 34 H7 -0.4717 2.6962 2.9285 H 1 noname 0.0329 35 H8 -0.9585 4.8706 -5.4047 H 1 noname 0.0329 36 H9 -1.5973 6.0528 -4.0786 H 1 noname 0.0329 37 H10 0.8016 7.7412 2.0186 H 1 noname 0.0626 38 H11 0.7603 6.9018 -3.9852 H 1 noname 0.0234 39 H12 1.0890 5.9961 -5.4818 H 1 noname 0.0234 40 H13 -0.1130 7.3089 -5.4818 H 1 noname 0.0234 41 H14 -1.4618 4.2756 4.9587 H 1 noname 0.0625 42 H15 0.2873 8.2347 4.4307 H 1 noname 0.0622 43 H16 -2.4394 7.4877 1.0450 H 1 noname 0.0853 44 H17 -2.0875 9.0210 -3.0492 H 1 noname 0.0637 45 H18 -0.7657 6.5036 5.8989 H 1 noname 0.0622 46 H19 -3.2441 11.1681 -2.3382 H 1 noname 0.0656 47 H20 -3.5352 12.4211 0.3203 H 1 noname 0.1257 48 H21 -5.0673 11.5767 0.3203 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 2 16 11 16 1 17 12 15 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 2 23 17 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 25 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1