@MOLECULE 118984430 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0596 1.0973 4.7536 O.3 1 noname -0.2869 2 O2 4.5727 2.9547 -3.0249 O.2 1 noname -0.2994 3 N1 0.3048 3.1003 -1.7268 N.3 1 noname -0.3024 4 C1 0.8481 0.8460 -0.7091 C.3 1 noname -0.0067 5 C2 0.9533 1.5351 0.7444 C.3 1 noname 0.0259 6 C3 -0.2088 1.7156 -1.4983 C.3 1 noname 0.0196 7 C4 1.3926 3.0342 0.6117 C.3 1 noname -0.0303 8 C5 2.1372 0.6960 -1.5838 C.3 1 noname -0.0386 9 C6 -1.6170 1.7997 -0.8316 C.3 1 noname 0.0140 10 C7 -0.4270 1.5236 1.4400 C.2 1 noname -0.0455 11 C8 0.7522 3.8758 -0.5309 C.3 1 noname -0.0009 12 C9 0.4734 -0.6632 -0.7240 C.3 1 noname -0.0573 13 C10 -1.6370 1.6479 0.6367 C.2 1 noname -0.0673 14 C11 2.1635 0.9867 1.5990 C.3 1 noname -0.0549 15 C12 2.7275 2.0795 -1.8635 C.3 1 noname 0.0066 16 C13 -0.6923 3.8743 -2.4644 C.3 1 noname -0.0130 17 C14 -0.6089 1.3708 2.8592 C.2 1 noname -0.0329 18 C15 -2.9466 1.5199 1.1989 C.2 1 noname -0.0533 19 C16 -1.9206 1.2557 3.4201 C.2 1 noname -0.0085 20 C17 3.9301 1.9396 -2.6795 C.2 1 noname 0.1325 21 C18 -3.0789 1.3052 2.5992 C.2 1 noname -0.0387 22 C19 4.3821 0.6141 -3.0922 C.3 1 noname 0.0063 23 C20 5.7900 0.3632 -2.5482 C.3 1 noname -0.0440 24 C21 6.2637 -1.0259 -2.9807 C.3 1 noname -0.0467 25 C22 7.6715 -1.2769 -2.4367 C.3 1 noname -0.0627 26 C23 5.3075 -2.0854 -2.4293 C.3 1 noname -0.0627 27 H1 -0.3704 1.3168 -2.5097 H 1 noname 0.0476 28 H2 1.2435 3.5422 1.5645 H 1 noname 0.0289 29 H3 2.4537 2.9928 0.3660 H 1 noname 0.0289 30 H4 1.8822 0.2124 -2.5268 H 1 noname 0.0277 31 H5 2.8694 0.0895 -1.0508 H 1 noname 0.0277 32 H6 -2.2773 1.0588 -1.2825 H 1 noname 0.0332 33 H7 -2.1145 2.7310 -1.1022 H 1 noname 0.0332 34 H8 -0.0864 4.4482 -0.1344 H 1 noname 0.0430 35 H9 1.4289 4.6685 -0.8499 H 1 noname 0.0430 36 H10 0.4323 -1.0172 -1.7541 H 1 noname 0.0237 37 H11 -0.5002 -0.8004 -0.2535 H 1 noname 0.0237 38 H12 1.2254 -1.2297 -0.1748 H 1 noname 0.0237 39 H13 2.1818 1.4883 2.5665 H 1 noname 0.0240 40 H14 2.0459 -0.0866 1.7484 H 1 noname 0.0240 41 H15 3.0977 1.1799 1.0718 H 1 noname 0.0240 42 H16 1.9953 2.6860 -2.3966 H 1 noname 0.0346 43 H17 2.9825 2.5632 -0.9206 H 1 noname 0.0346 44 H18 -0.3177 4.8843 -2.6311 H 1 noname 0.0394 45 H19 -1.6162 3.9200 -1.8879 H 1 noname 0.0394 46 H20 -0.8863 3.3958 -3.4244 H 1 noname 0.0394 47 H21 0.2059 1.3441 3.4722 H 1 noname 0.0653 48 H22 -3.7732 1.5817 0.6045 H 1 noname 0.0626 49 H23 -4.0037 1.1870 3.0128 H 1 noname 0.0650 50 H24 3.7009 -0.1407 -2.6994 H 1 noname 0.0346 51 H25 4.3979 0.5581 -4.1807 H 1 noname 0.0346 52 H26 5.7743 0.4191 -1.4598 H 1 noname 0.0273 53 H27 6.4712 1.1180 -2.9411 H 1 noname 0.0273 54 H28 -1.1749 1.0832 5.1749 H 1 noname 0.2181 55 H29 6.2794 -1.0819 -4.0691 H 1 noname 0.0297 56 H30 8.0090 -2.2665 -2.7448 H 1 noname 0.0233 57 H31 7.6558 -1.2209 -1.3483 H 1 noname 0.0233 58 H32 8.3527 -0.5221 -2.8295 H 1 noname 0.0233 59 H33 5.6450 -3.0750 -2.7374 H 1 noname 0.0233 60 H34 4.3046 -1.9066 -2.8168 H 1 noname 0.0233 61 H35 5.2918 -2.0294 -1.3408 H 1 noname 0.0233 @BOND 1 1 19 1 2 1 54 1 3 2 20 2 4 3 6 1 5 3 11 1 6 3 16 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 12 1 11 5 7 1 12 5 10 1 13 5 14 1 14 6 9 1 15 6 27 1 16 7 11 1 17 7 28 1 18 7 29 1 19 8 15 1 20 8 30 1 21 8 31 1 22 9 13 1 23 9 32 1 24 9 33 1 25 10 13 2 26 10 17 1 27 11 34 1 28 11 35 1 29 12 36 1 30 12 37 1 31 12 38 1 32 13 18 1 33 14 39 1 34 14 40 1 35 14 41 1 36 15 20 1 37 15 42 1 38 15 43 1 39 16 44 1 40 16 45 1 41 16 46 1 42 17 19 2 43 17 47 1 44 18 21 2 45 18 48 1 46 19 21 1 47 20 22 1 48 21 49 1 49 22 23 1 50 22 50 1 51 22 51 1 52 23 24 1 53 23 52 1 54 23 53 1 55 24 25 1 56 24 26 1 57 24 55 1 58 25 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 26 61 1 @SUBSTRUCTURE 1 noname 1