@MOLECULE 70685132 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5325 -2.4012 -0.7352 O.3 1 noname -0.3867 2 O2 3.9969 -0.2857 0.4907 O.3 1 noname -0.2759 3 O3 4.2550 1.8311 -1.2758 O.3 1 noname -0.2762 4 N1 -2.9173 -1.0134 -0.0866 N.3 1 noname -0.3111 5 C1 -1.6062 -0.2790 -0.0660 C.3 1 noname 0.0371 6 C2 -1.0392 0.0648 1.3732 C.3 1 noname -0.0348 7 C3 -2.0876 -0.0979 2.4897 C.3 1 noname -0.0505 8 C4 -0.6533 -1.0139 -1.0641 C.3 1 noname 0.0945 9 C5 -2.8588 -1.4486 2.4215 C.3 1 noname -0.0406 10 C6 -3.1338 -2.0114 1.0044 C.3 1 noname -0.0044 11 C7 0.6695 -0.3360 -1.1868 C.2 1 noname -0.0456 12 C8 1.7571 -0.6986 -0.3106 C.2 1 noname -0.0120 13 C9 0.8321 0.7545 -2.1188 C.2 1 noname -0.0520 14 C10 2.9799 0.0378 -0.3360 C.2 1 noname 0.0255 15 C11 2.0540 1.4946 -2.1565 C.2 1 noname -0.0209 16 C12 3.1042 1.1256 -1.2558 C.2 1 noname 0.0226 17 H1 -1.8122 0.7085 -0.4917 H 1 noname 0.0495 18 H2 -0.6576 1.0858 1.3791 H 1 noname 0.0283 19 H3 -0.2528 -0.6616 1.5782 H 1 noname 0.0283 20 H4 -2.7972 0.7283 2.4450 H 1 noname 0.0267 21 H5 -1.6102 0.0069 3.4640 H 1 noname 0.0267 22 H6 -1.1535 -1.0405 -2.0362 H 1 noname 0.0668 23 H7 -3.7991 -1.3579 2.9652 H 1 noname 0.0279 24 H8 -2.2662 -2.2112 2.9267 H 1 noname 0.0279 25 H9 -4.1556 -2.3878 0.9550 H 1 noname 0.0428 26 H10 -2.4050 -2.8057 0.8429 H 1 noname 0.0428 27 H11 -3.0386 -1.4684 -0.9936 H 1 noname 0.1226 28 H12 0.0687 -2.8374 -1.3746 H 1 noname 0.2109 29 H13 1.6517 -1.4852 0.3302 H 1 noname 0.0654 30 H14 0.0714 0.9978 -2.7532 H 1 noname 0.0627 31 H15 2.1753 2.2682 -2.8102 H 1 noname 0.0651 32 H16 3.7361 -1.0500 1.0459 H 1 noname 0.2183 33 H17 4.1928 2.5386 -1.9511 H 1 noname 0.2183 @BOND 1 8 1 1 2 1 28 1 3 2 14 1 4 2 32 1 5 3 16 1 6 3 33 1 7 4 5 1 8 4 10 1 9 4 27 1 10 5 6 1 11 5 8 1 12 5 17 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 9 1 17 7 20 1 18 7 21 1 19 8 11 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 12 2 27 11 13 1 28 12 14 1 29 12 29 1 30 13 15 2 31 13 30 1 32 14 16 2 33 15 16 1 34 15 31 1 @SUBSTRUCTURE 1 noname 1