@MOLECULE DB01562 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6916 -6.2984 0.0311 O.2 1 noname -0.2545 2 C1 -3.2880 -5.1423 0.2822 C.2 1 noname 0.1416 3 O2 -2.7147 -4.4015 -0.6900 O.3 1 noname -0.1997 4 C2 -3.4364 -4.5932 1.6268 C.3 1 noname 0.0221 5 C3 -2.2561 -3.0882 -0.4047 C.3 1 noname 0.1053 6 C4 -1.7027 -2.6161 -1.7021 C.2 1 noname -0.0407 7 C5 -1.1356 -3.3600 0.6561 C.3 1 noname -0.0061 8 C6 -3.5189 -2.3224 0.1261 C.3 1 noname -0.0061 9 C7 -1.1728 -3.6073 -2.6074 C.2 1 noname -0.0479 10 C8 -1.7247 -1.2206 -2.1101 C.2 1 noname -0.0479 11 C9 -1.4647 -2.9396 2.1227 C.3 1 noname 0.0013 12 C10 -3.1321 -1.1993 1.1261 C.3 1 noname 0.0013 13 C11 -0.6948 -3.2246 -3.8898 C.2 1 noname -0.0581 14 C12 -1.2747 -0.8272 -3.3945 C.2 1 noname -0.0581 15 N1 -2.2114 -1.6368 2.2307 N.3 1 noname -0.3027 16 C13 -0.7686 -1.8475 -4.2650 C.2 1 noname -0.0610 17 C14 -2.9233 -1.5876 3.5067 C.3 1 noname 0.0023 18 C15 -1.9188 -1.6964 4.6557 C.3 1 noname 0.0131 19 C16 -2.6297 -1.6472 5.9299 C.2 1 noname -0.0570 20 C17 -1.9226 -1.7289 7.1239 C.2 1 noname -0.0637 21 C18 -4.0136 -1.5186 5.9492 C.2 1 noname -0.0637 22 C19 -2.5994 -1.6821 8.3371 C.2 1 noname -0.0630 23 C20 -4.6904 -1.4717 7.1624 C.2 1 noname -0.0630 24 C21 -3.9833 -1.5534 8.3563 C.2 1 noname -0.0684 25 H1 -3.5158 -5.4087 2.3456 H 1 noname 0.0336 26 H2 -2.5676 -3.9804 1.8670 H 1 noname 0.0336 27 H3 -4.3368 -3.9804 1.6717 H 1 noname 0.0336 28 H4 -1.0216 -4.4436 0.6866 H 1 noname 0.0313 29 H5 -0.2960 -2.7318 0.3587 H 1 noname 0.0313 30 H6 -3.9613 -1.8212 -0.7349 H 1 noname 0.0313 31 H7 -4.1028 -3.0458 0.6951 H 1 noname 0.0313 32 H8 -1.1332 -4.6578 -2.3192 H 1 noname 0.0626 33 H9 -2.0889 -0.4472 -1.4339 H 1 noname 0.0626 34 H10 -2.1482 -3.6926 2.5148 H 1 noname 0.0431 35 H11 -0.5090 -2.7614 2.6157 H 1 noname 0.0431 36 H12 -2.5620 -0.4652 0.5567 H 1 noname 0.0431 37 H13 -4.0543 -0.9040 1.6267 H 1 noname 0.0431 38 H14 -0.2814 -3.9697 -4.5695 H 1 noname 0.0622 39 H15 -1.3162 0.2181 -3.7004 H 1 noname 0.0622 40 H16 -0.4237 -1.5627 -5.2591 H 1 noname 0.0622 41 H17 -3.3770 -0.5979 3.5593 H 1 noname 0.0434 42 H18 -3.5521 -2.4775 3.5343 H 1 noname 0.0434 43 H19 -1.4651 -2.6861 4.6036 H 1 noname 0.0329 44 H20 -1.2900 -0.8065 4.6286 H 1 noname 0.0329 45 H21 -0.8374 -1.8298 7.1088 H 1 noname 0.0625 46 H22 -4.5681 -1.4545 5.0130 H 1 noname 0.0625 47 H23 -2.0449 -1.7462 9.2733 H 1 noname 0.0622 48 H24 -5.7756 -1.3708 7.1775 H 1 noname 0.0622 49 H25 -4.5141 -1.5167 9.3077 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 1 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 4 25 1 28 4 26 1 29 4 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1