@MOLECULE 76965754 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8604 -3.3117 1.2694 O.3 1 noname 0.0000 2 O2 -3.5540 -2.4680 1.5340 O.3 1 noname 0.0000 3 O3 -1.8998 -5.3545 0.8387 O.2 1 noname 0.0000 4 N1 2.2740 -4.9308 0.2534 N.3 1 noname 0.0000 5 C1 0.9406 -4.4452 -0.0795 C.3 1 noname 0.0000 6 C2 2.7295 -4.0322 1.3135 C.3 1 noname 0.0000 7 C3 0.3162 -4.1512 1.3006 C.3 1 noname 0.0000 8 C4 1.4770 -3.3849 1.9154 C.3 1 noname 0.0000 9 C5 3.1475 -4.7932 -0.9109 C.3 1 noname 0.0000 10 C6 2.1772 -6.2914 0.7794 C.3 1 noname 0.0000 11 C7 -1.9760 -4.1072 0.8697 C.2 1 noname 0.0000 12 C8 -3.2879 -3.3750 0.4744 C.3 1 noname 0.0000 13 C9 -4.4128 -4.3809 0.4933 C.2 1 noname 0.0000 14 C10 -3.1646 -2.5229 -0.7590 C.2 1 noname 0.0000 15 C11 -5.3096 -4.5068 -0.6331 C.2 1 noname 0.0000 16 C12 -2.4664 -2.9379 -1.9575 C.2 1 noname 0.0000 17 C13 -4.6333 -5.2327 1.6538 C.2 1 noname 0.0000 18 C14 -3.9411 -1.3069 -0.7661 C.2 1 noname 0.0000 19 C15 -6.3438 -5.4932 -0.6433 C.2 1 noname 0.0000 20 C16 -2.5997 -2.1741 -3.1661 C.2 1 noname 0.0000 21 C17 -5.6478 -6.2299 1.6463 C.2 1 noname 0.0000 22 C18 -4.0774 -0.5449 -1.9715 C.2 1 noname 0.0000 23 C19 -6.4809 -6.3514 0.4912 C.2 1 noname 0.0000 24 C20 -3.4255 -1.0059 -3.1587 C.2 1 noname 0.0000 25 H1 0.3774 -5.2381 -0.5716 H 1 noname 0.0000 26 H2 1.0194 -3.5201 -0.6505 H 1 noname 0.0000 27 H3 3.2455 -4.6085 2.0815 H 1 noname 0.0000 28 H4 3.3767 -3.2421 0.9327 H 1 noname 0.0000 29 H5 0.1687 -5.0704 1.8960 H 1 noname 0.0000 30 H6 1.4252 -2.3400 1.6093 H 1 noname 0.0000 31 H7 1.4702 -3.4102 3.0050 H 1 noname 0.0000 32 H8 4.1446 -5.1563 -0.6620 H 1 noname 0.0000 33 H9 3.1736 -6.6563 1.0289 H 1 noname 0.0000 34 H10 1.5556 -6.2914 1.6748 H 1 noname 0.0000 35 H11 2.7444 -5.3768 -1.7386 H 1 noname 0.0000 36 H12 3.2047 -3.7438 -1.2002 H 1 noname 0.0000 37 H13 1.7303 -6.9410 0.0268 H 1 noname 0.0000 38 H14 -2.8071 -1.8396 1.6215 H 1 noname 0.0000 39 H15 -1.8802 -3.7725 -1.9433 H 1 noname 0.0000 40 H16 -5.2027 -3.8825 -1.4326 H 1 noname 0.0000 41 H17 -4.3947 -0.9887 0.0903 H 1 noname 0.0000 42 H18 -4.0523 -5.1125 2.4835 H 1 noname 0.0000 43 H19 -2.1136 -2.4598 -4.0161 H 1 noname 0.0000 44 H20 -6.9705 -5.5826 -1.4430 H 1 noname 0.0000 45 H21 -4.6302 0.3122 -1.9831 H 1 noname 0.0000 46 H22 -5.7781 -6.8457 2.4489 H 1 noname 0.0000 47 H23 -7.1984 -7.0762 0.4760 H 1 noname 0.0000 48 H24 -3.5534 -0.4856 -4.0266 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 11 1 3 2 12 1 4 2 38 1 5 3 11 2 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 8 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 35 1 22 9 36 1 23 10 33 1 24 10 34 1 25 10 37 1 26 11 12 1 27 12 13 1 28 12 14 1 29 13 15 2 30 13 17 1 31 14 16 2 32 14 18 1 33 15 19 1 34 15 40 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 42 1 39 18 22 2 40 18 41 1 41 19 23 2 42 19 44 1 43 20 24 2 44 20 43 1 45 21 23 1 46 21 46 1 47 22 24 1 48 22 45 1 49 23 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1