@MOLECULE DB07557 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5387 -3.9936 -1.6933 O.2 1 noname -0.2993 2 C1 -0.7506 -3.0566 -0.8935 C.2 1 noname 0.1327 3 C2 -2.0984 -2.3038 -0.7731 C.3 1 noname 0.0094 4 C3 0.3012 -2.5061 0.0981 C.3 1 noname 0.0066 5 C4 -2.0058 -0.7417 -0.7917 C.3 1 noname -0.0288 6 C5 0.5727 -0.9831 -0.0946 C.3 1 noname -0.0404 7 C6 -0.5440 -0.0756 -0.7362 C.3 1 noname -0.0258 8 C7 -2.9975 -0.3010 0.3327 C.3 1 noname -0.0492 9 C8 -0.4592 1.2565 0.1125 C.3 1 noname -0.0325 10 C9 -0.0372 0.1123 -2.1901 C.3 1 noname -0.0591 11 C10 -2.2827 0.0847 1.6538 C.3 1 noname -0.0496 12 C11 -1.4405 1.3410 1.3428 C.3 1 noname -0.0346 13 C12 -0.5295 2.7203 -0.4775 C.3 1 noname -0.0491 14 C13 -0.5390 2.0180 2.4170 C.3 1 noname -0.0321 15 C14 0.1707 3.7153 0.5082 C.3 1 noname -0.0466 16 C15 -0.2816 3.4979 1.9878 C.3 1 noname -0.0197 17 C16 -1.0317 2.3254 3.8285 C.3 1 noname -0.0489 18 C17 0.7325 3.8263 3.0803 C.3 1 noname 0.0230 19 C18 -1.6112 4.2118 2.2400 C.3 1 noname -0.0587 20 C19 0.0440 3.2876 4.3314 C.3 1 noname -0.0427 21 C20 0.8775 5.2749 3.1902 C.2 1 noname 0.1329 22 O2 1.9921 5.8077 2.9995 O.2 1 noname -0.2993 23 C21 -0.2793 6.1013 3.5228 C.3 1 noname -0.0054 24 H1 -2.6592 -2.5758 -1.6672 H 1 noname 0.0349 25 H2 -2.4845 -2.5637 0.2126 H 1 noname 0.0349 26 H3 -0.1376 -2.6140 1.0900 H 1 noname 0.0346 27 H4 1.2346 -3.0147 -0.1431 H 1 noname 0.0346 28 H5 -2.3136 -0.3703 -1.7692 H 1 noname 0.0313 29 H6 0.6968 -0.5997 0.9182 H 1 noname 0.0277 30 H7 1.4041 -0.9429 -0.7983 H 1 noname 0.0277 31 H8 -3.4758 0.6109 -0.0247 H 1 noname 0.0270 32 H9 -3.6014 -1.1780 0.5655 H 1 noname 0.0270 33 H10 0.5946 1.0559 0.3057 H 1 noname 0.0311 34 H11 0.1225 -0.8638 -2.6482 H 1 noname 0.0236 35 H12 -0.7794 0.6663 -2.7648 H 1 noname 0.0236 36 H13 0.9014 0.6663 -2.1790 H 1 noname 0.0236 37 H14 -3.0514 0.3772 2.3690 H 1 noname 0.0270 38 H15 -1.5889 -0.7197 1.8979 H 1 noname 0.0270 39 H16 -2.3523 1.9228 1.2071 H 1 noname 0.0309 40 H17 0.0610 2.7218 -1.3938 H 1 noname 0.0270 41 H18 -1.5825 3.0002 -0.5073 H 1 noname 0.0270 42 H19 0.2395 1.2577 2.4799 H 1 noname 0.0311 43 H20 1.2338 3.4764 0.4780 H 1 noname 0.0272 44 H21 -0.1722 4.7118 0.2297 H 1 noname 0.0272 45 H22 -1.9727 2.8702 3.7529 H 1 noname 0.0270 46 H23 -0.9776 1.4102 4.4181 H 1 noname 0.0270 47 H24 1.7405 3.4499 2.9066 H 1 noname 0.0388 48 H25 -1.7777 4.3012 3.3135 H 1 noname 0.0236 49 H26 -1.5805 5.2055 1.7930 H 1 noname 0.0236 50 H27 -2.4225 3.6373 1.7930 H 1 noname 0.0236 51 H28 -0.4615 4.1238 4.8144 H 1 noname 0.0274 52 H29 0.7782 2.7016 4.8843 H 1 noname 0.0274 53 H30 -0.3767 6.1708 4.6062 H 1 noname 0.0310 54 H31 -0.1451 7.0991 3.1052 H 1 noname 0.0310 55 H32 -1.1797 5.6507 3.1052 H 1 noname 0.0310 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 2 26 21 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 23 53 1 57 23 54 1 58 23 55 1 @SUBSTRUCTURE 1 noname 1