@MOLECULE 72941818 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.3444 2.3687 0.3588 O.3 1 noname -0.2578 2 O2 2.9570 0.2821 -1.3743 O.3 1 noname -0.2652 3 O3 1.5627 2.8086 2.3935 O.3 1 noname -0.2652 4 O4 -4.8369 -4.3809 -1.9878 O.3 1 noname -0.2861 5 C1 0.0750 -0.1134 0.8133 C.2 1 noname -0.0387 6 C2 -2.6202 -2.3355 0.0495 C.2 1 noname -0.0461 7 C3 2.2757 1.5574 0.5074 C.2 1 noname 0.0472 8 C4 2.0792 0.4988 -0.3718 C.2 1 noname 0.0356 9 C5 1.3719 1.7805 1.5396 C.2 1 noname 0.0356 10 C6 0.9788 -0.3366 -0.2189 C.2 1 noname -0.0252 11 C7 0.2715 0.9451 1.6925 C.2 1 noname -0.0252 12 C8 -1.0016 -0.9308 0.9630 C.2 1 noname -0.0441 13 C9 -1.5435 -1.5182 -0.1002 C.2 1 noname -0.0453 14 C10 -4.8209 -4.0063 0.3554 C.2 1 noname -0.0320 15 C11 -3.1865 -2.9494 -1.0616 C.2 1 noname -0.0255 16 C12 -3.1542 -2.5571 1.3135 C.2 1 noname -0.0657 17 C13 -4.2869 -3.7848 -0.9087 C.2 1 noname -0.0075 18 C14 -4.2546 -3.3924 1.4665 C.2 1 noname -0.0563 19 C15 -5.9767 -4.8838 0.5161 C.3 1 noname 0.0084 20 C16 4.4364 1.8551 1.1074 C.3 1 noname 0.0425 21 C17 2.5476 1.0043 -2.5263 C.3 1 noname 0.0424 22 C18 0.9124 3.9671 1.8923 C.3 1 noname 0.0424 23 H1 0.8346 -1.1133 -0.8640 H 1 noname 0.0657 24 H2 -0.3918 1.1088 2.4499 H 1 noname 0.0657 25 H3 -1.3820 -1.0886 1.8633 H 1 noname 0.0629 26 H4 -1.1632 -1.3604 -1.0005 H 1 noname 0.0629 27 H5 -2.7946 -2.7868 -1.9892 H 1 noname 0.0656 28 H6 -2.7386 -2.1066 2.1289 H 1 noname 0.0629 29 H7 -4.6465 -3.5550 2.3941 H 1 noname 0.0626 30 H8 -5.7138 -5.7148 1.1706 H 1 noname 0.0280 31 H9 -6.8011 -4.3220 0.9553 H 1 noname 0.0280 32 H10 -6.2781 -5.2696 -0.4578 H 1 noname 0.0280 33 H11 5.2992 2.5101 0.9874 H 1 noname 0.0535 34 H12 4.1625 1.8041 2.1612 H 1 noname 0.0535 35 H13 4.6855 0.8566 0.7480 H 1 noname 0.0535 36 H14 3.2564 0.8293 -3.3357 H 1 noname 0.0535 37 H15 1.5567 0.6688 -2.8323 H 1 noname 0.0535 38 H16 2.5155 2.0690 -2.2954 H 1 noname 0.0535 39 H17 1.0665 4.7972 2.5817 H 1 noname 0.0535 40 H18 -0.1551 3.7704 1.7933 H 1 noname 0.0535 41 H19 1.3267 4.2231 0.9171 H 1 noname 0.0535 42 H20 -4.3428 -4.1196 -2.7927 H 1 noname 0.2182 @BOND 1 1 7 1 2 1 20 1 3 2 8 1 4 2 21 1 5 3 9 1 6 3 22 1 7 4 17 1 8 4 42 1 9 5 10 2 10 5 11 1 11 5 12 1 12 6 13 1 13 6 15 2 14 6 16 1 15 7 8 2 16 7 9 1 17 8 10 1 18 9 11 2 19 10 23 1 20 11 24 1 21 12 13 2 22 12 25 1 23 13 26 1 24 14 17 2 25 14 18 1 26 14 19 1 27 15 17 1 28 15 27 1 29 16 18 2 30 16 28 1 31 18 29 1 32 19 30 1 33 19 31 1 34 19 32 1 35 20 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1