@MOLECULE 57887037 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.1134 1.8614 -0.1418 O.3 1 noname -0.3554 2 O2 1.3249 -3.5492 3.7662 O.3 1 noname -0.1930 3 O3 1.1030 -5.3210 0.8854 O.3 1 noname -0.3747 4 O4 1.7773 0.3323 2.6371 O.2 1 noname -0.2870 5 O5 2.2226 -5.7353 3.6056 O.2 1 noname -0.2403 6 O6 2.4378 5.3036 -1.3033 O.3 1 noname -0.3938 7 N1 1.3778 -0.3258 0.4663 N.3 1 noname 0.0463 8 N2 0.1681 -1.4947 -2.6837 N.2 1 noname -0.2333 9 C1 1.0077 0.9547 -0.0863 C.3 1 noname 0.1496 10 C2 2.0417 -4.4427 1.5117 C.3 1 noname 0.1753 11 C3 1.8604 -2.9931 1.1193 C.2 1 noname 0.0201 12 C4 1.2669 -1.3166 -0.4740 C.2 1 noname -0.0189 13 C5 1.8945 -1.9421 2.1083 C.2 1 noname 0.0657 14 C6 0.4892 0.5509 -1.4111 C.2 1 noname 0.0040 15 C7 0.6626 -0.8133 -1.6018 C.2 1 noname 0.0335 16 C8 1.5572 -2.6739 -0.2333 C.2 1 noname -0.0037 17 C9 1.6867 -0.5781 1.7854 C.2 1 noname 0.0630 18 C10 3.4619 -4.9428 1.1900 C.3 1 noname -0.0129 19 C11 2.0710 -2.3359 3.5216 C.3 1 noname 0.0869 20 C12 1.8874 -4.6701 3.0440 C.2 1 noname 0.1604 21 C13 -0.2434 1.3069 -2.3611 C.2 1 noname -0.0117 22 C14 -0.8302 0.5999 -3.4506 C.2 1 noname 0.0004 23 C15 -0.5602 -0.8192 -3.6214 C.2 1 noname 0.0288 24 C16 3.6723 -4.9406 -0.3255 C.3 1 noname -0.0618 25 C17 1.6845 3.0978 -0.6929 C.3 1 noname 0.0723 26 C18 -1.7644 1.2724 -4.2964 C.2 1 noname -0.0397 27 C19 -1.1639 -1.5572 -4.6889 C.2 1 noname -0.0146 28 C20 2.8667 4.0672 -0.7522 C.3 1 noname 0.0667 29 C21 -2.4180 0.5104 -5.3044 C.2 1 noname -0.0579 30 C22 -2.1153 -0.8793 -5.5030 C.2 1 noname -0.0511 31 H1 0.1972 1.4074 0.4957 H 1 noname 0.0842 32 H2 1.5505 -3.3754 -0.9738 H 1 noname 0.0644 33 H3 3.5857 -5.9559 1.5726 H 1 noname 0.0302 34 H4 4.1936 -4.2852 1.6594 H 1 noname 0.0302 35 H5 1.6974 -1.5427 4.1692 H 1 noname 0.0626 36 H6 3.1201 -2.5901 3.6732 H 1 noname 0.0626 37 H7 -0.3464 2.3175 -2.2683 H 1 noname 0.0634 38 H8 4.6778 -5.2946 -0.5532 H 1 noname 0.0232 39 H9 2.9406 -5.5982 -0.7948 H 1 noname 0.0232 40 H10 3.5485 -3.9275 -0.7080 H 1 noname 0.0232 41 H11 0.1927 -5.0593 1.1369 H 1 noname 0.2120 42 H12 0.8985 3.5211 -0.0676 H 1 noname 0.0591 43 H13 1.2991 2.9329 -1.6990 H 1 noname 0.0591 44 H14 -1.9568 2.2674 -4.1812 H 1 noname 0.0629 45 H15 -0.9215 -2.5330 -4.8603 H 1 noname 0.0645 46 H16 3.2522 4.2321 0.2540 H 1 noname 0.0587 47 H17 3.6528 3.6438 -1.3775 H 1 noname 0.0587 48 H18 -3.1152 0.9600 -5.8978 H 1 noname 0.0622 49 H19 -2.5927 -1.3924 -6.2440 H 1 noname 0.0623 50 H20 3.1951 5.9245 -1.3412 H 1 noname 0.2101 @BOND 1 9 1 1 2 1 25 1 3 2 19 1 4 2 20 1 5 10 3 1 6 3 41 1 7 4 17 2 8 5 20 2 9 6 28 1 10 6 50 1 11 7 9 1 12 7 12 1 13 7 17 1 14 8 15 2 15 8 23 1 16 9 14 1 17 9 31 1 18 10 11 1 19 10 18 1 20 10 20 1 21 11 13 2 22 11 16 1 23 12 15 1 24 12 16 2 25 13 17 1 26 13 19 1 27 14 15 1 28 14 21 2 29 16 32 1 30 18 24 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 21 22 1 36 21 37 1 37 22 23 1 38 22 26 2 39 23 27 2 40 24 38 1 41 24 39 1 42 24 40 1 43 25 28 1 44 25 42 1 45 25 43 1 46 26 29 1 47 26 44 1 48 27 30 1 49 27 45 1 50 28 46 1 51 28 47 1 52 29 30 2 53 29 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1