@MOLECULE 91810506 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0353 -2.6071 -1.7404 O.3 1 noname -0.3813 2 O2 -1.1963 -2.1345 3.2147 O.3 1 noname -0.3926 3 O3 -4.4037 -4.7451 -0.5862 O.2 1 noname -0.2781 4 O4 5.1277 0.9703 1.3498 O.2 1 noname -0.3014 5 O5 -6.9159 -3.2636 0.4155 O.3 1 noname -0.3883 6 C1 -2.5907 -0.6031 0.2860 C.3 1 noname -0.0293 7 C2 -3.0975 -2.0392 0.6979 C.3 1 noname 0.0091 8 C3 -1.4817 0.0624 1.1814 C.3 1 noname -0.0318 9 C4 -0.2405 -0.9571 1.2394 C.3 1 noname -0.0029 10 C5 1.1285 -0.3389 1.7359 C.3 1 noname -0.0054 11 C6 -3.9083 -2.3661 -0.6251 C.3 1 noname 0.1308 12 C7 -1.8686 -2.9560 1.0094 C.3 1 noname -0.0178 13 C8 -0.7423 -2.3113 1.8736 C.3 1 noname 0.0587 14 C9 -3.8908 0.1006 -0.2088 C.3 1 noname -0.0463 15 C10 -1.1099 1.4968 0.6850 C.3 1 noname -0.0494 16 C11 1.4579 0.9331 0.8060 C.3 1 noname -0.0249 17 C12 -4.6631 -1.0373 -0.9375 C.3 1 noname -0.0160 18 C13 0.3549 2.0043 0.7006 C.3 1 noname -0.0489 19 C14 -3.9568 -2.1110 2.0182 C.3 1 noname -0.0561 20 C15 1.0624 -0.0770 3.2833 C.3 1 noname -0.0555 21 C16 2.2819 -1.2545 1.6003 C.2 1 noname -0.0441 22 C17 2.7599 1.6349 1.2843 C.3 1 noname 0.0138 23 C18 -4.8631 -3.5868 -0.6853 C.2 1 noname 0.1742 24 C19 3.5482 -0.8076 1.4194 C.2 1 noname 0.0174 25 C20 3.9312 0.6087 1.3523 C.2 1 noname 0.0920 26 C21 -6.2985 -3.3830 -0.8577 C.3 1 noname 0.1047 27 H1 -2.0347 -0.6727 -0.6527 H 1 noname 0.0312 28 H2 -1.8956 0.1752 2.1837 H 1 noname 0.0310 29 H3 0.0180 -1.2008 0.2059 H 1 noname 0.0341 30 H4 -2.2118 -3.8741 1.4863 H 1 noname 0.0300 31 H5 -1.4102 -3.1677 0.0434 H 1 noname 0.0300 32 H6 0.0882 -3.0145 1.9204 H 1 noname 0.0603 33 H7 -4.4695 0.4402 0.6502 H 1 noname 0.0271 34 H8 -3.6958 0.9630 -0.8462 H 1 noname 0.0271 35 H9 -1.7532 2.2285 1.1739 H 1 noname 0.0270 36 H10 -1.3503 1.4626 -0.3776 H 1 noname 0.0270 37 H11 1.6645 0.6275 -0.2388 H 1 noname 0.0316 38 H12 -5.6787 -1.0957 -0.5460 H 1 noname 0.0301 39 H13 -4.6800 -0.8962 -2.0182 H 1 noname 0.0301 40 H14 0.4785 2.7331 1.5016 H 1 noname 0.0270 41 H15 0.5278 2.5928 -0.2005 H 1 noname 0.0270 42 H16 -4.2508 -3.1438 2.2046 H 1 noname 0.0237 43 H17 -4.8483 -1.4941 1.9053 H 1 noname 0.0237 44 H18 -3.3652 -1.7445 2.8571 H 1 noname 0.0237 45 H19 2.0075 0.3487 3.6205 H 1 noname 0.0239 46 H20 0.2524 0.6197 3.4996 H 1 noname 0.0239 47 H21 0.8813 -1.0175 3.8036 H 1 noname 0.0239 48 H22 2.1228 -2.2307 1.6432 H 1 noname 0.0583 49 H23 2.5980 2.0672 2.2717 H 1 noname 0.0353 50 H24 3.0332 2.4846 0.6588 H 1 noname 0.0353 51 H25 -3.5703 -2.8050 -2.5372 H 1 noname 0.2114 52 H26 -1.4990 -2.9949 3.5732 H 1 noname 0.2104 53 H27 4.2657 -1.4833 1.3259 H 1 noname 0.0656 54 H28 -6.7248 -4.2333 -1.3899 H 1 noname 0.0647 55 H29 -6.4698 -2.4722 -1.4314 H 1 noname 0.0647 56 H30 -7.8794 -3.1268 0.2998 H 1 noname 0.2106 @BOND 1 11 1 1 2 1 51 1 3 13 2 1 4 2 52 1 5 3 23 2 6 4 25 2 7 5 26 1 8 5 56 1 9 6 7 1 10 6 8 1 11 6 14 1 12 6 27 1 13 7 11 1 14 7 12 1 15 7 19 1 16 8 9 1 17 8 15 1 18 8 28 1 19 9 10 1 20 9 13 1 21 9 29 1 22 10 16 1 23 10 20 1 24 10 21 1 25 11 17 1 26 11 23 1 27 12 13 1 28 12 30 1 29 12 31 1 30 13 32 1 31 14 17 1 32 14 33 1 33 14 34 1 34 15 18 1 35 15 35 1 36 15 36 1 37 16 18 1 38 16 22 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 24 2 51 21 48 1 52 22 25 1 53 22 49 1 54 22 50 1 55 23 26 1 56 24 25 1 57 24 53 1 58 26 54 1 59 26 55 1 @SUBSTRUCTURE 1 noname 1