@MOLECULE 91810687 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8754 -3.8459 -0.3678 O.3 1 noname -0.3864 2 O2 0.3994 -2.4728 2.4239 O.3 1 noname -0.3926 3 O3 -3.8621 -5.3627 1.9099 O.3 1 noname -0.3876 4 O4 -6.6973 -5.5509 2.1112 O.3 1 noname -0.3934 5 O5 1.8650 -0.3447 -4.0770 O.2 1 noname -0.3014 6 C1 -2.6290 -2.5324 1.3469 C.3 1 noname 0.0045 7 C2 -2.6112 -1.2749 0.4193 C.3 1 noname -0.0297 8 C3 -1.3140 -0.4045 0.5482 C.3 1 noname -0.0318 9 C4 -0.0885 -1.3386 0.1834 C.3 1 noname -0.0029 10 C5 -4.0101 -3.1527 0.8925 C.3 1 noname 0.0986 11 C6 1.2811 -0.5749 -0.0634 C.3 1 noname -0.0054 12 C7 -1.3821 -3.4256 1.0281 C.3 1 noname -0.0181 13 C8 -0.0327 -2.6477 1.0790 C.3 1 noname 0.0587 14 C9 -4.0239 -0.6765 0.5855 C.3 1 noname -0.0467 15 C10 -4.9299 -1.9160 0.6739 C.3 1 noname -0.0206 16 C11 -1.4488 0.8902 -0.3199 C.3 1 noname -0.0494 17 C12 1.0391 0.8063 -0.8499 C.3 1 noname -0.0249 18 C13 -0.3880 1.0306 -1.4181 C.3 1 noname -0.0489 19 C14 -2.6235 -2.1855 2.8858 C.3 1 noname -0.0564 20 C15 -4.6792 -4.2006 1.8265 C.3 1 noname 0.1063 21 C16 2.1102 -0.3088 1.2384 C.3 1 noname -0.0555 22 C17 2.1149 -1.5349 -0.8232 C.2 1 noname -0.0441 23 C18 1.9965 0.9725 -2.0666 C.3 1 noname 0.0138 24 C19 -6.0676 -4.6111 1.2773 C.3 1 noname 0.0720 25 C20 2.4155 -1.4166 -2.1241 C.2 1 noname 0.0174 26 C21 2.0763 -0.2906 -2.8348 C.2 1 noname 0.0920 27 H1 -2.6083 -1.5765 -0.6386 H 1 noname 0.0312 28 H2 -1.1732 -0.0597 1.5737 H 1 noname 0.0310 29 H3 -0.3510 -1.7278 -0.8115 H 1 noname 0.0341 30 H4 -1.4784 -3.8575 0.0307 H 1 noname 0.0300 31 H5 -1.3373 -4.2662 1.7218 H 1 noname 0.0300 32 H6 0.7280 -3.3357 0.6960 H 1 noname 0.0603 33 H7 -4.3221 -0.0758 -0.2773 H 1 noname 0.0271 34 H8 -4.0954 -0.0852 1.5015 H 1 noname 0.0271 35 H9 -5.6326 -1.7952 1.5030 H 1 noname 0.0297 36 H10 -5.5041 -2.0618 -0.2476 H 1 noname 0.0297 37 H11 -2.4146 0.9492 -0.8213 H 1 noname 0.0270 38 H12 -1.3896 1.7584 0.3402 H 1 noname 0.0270 39 H13 1.1978 1.6599 -0.1723 H 1 noname 0.0316 40 H14 -0.5849 0.3158 -2.2189 H 1 noname 0.0270 41 H15 -0.4642 2.0340 -1.8603 H 1 noname 0.0270 42 H16 -2.5616 -3.1010 3.4880 H 1 noname 0.0237 43 H17 -3.4988 -1.6103 3.1796 H 1 noname 0.0237 44 H18 -1.8172 -1.5338 3.1866 H 1 noname 0.0237 45 H19 -4.8132 -3.7863 2.8272 H 1 noname 0.0655 46 H20 3.0350 0.2200 0.9872 H 1 noname 0.0239 47 H21 1.5478 0.2883 1.9542 H 1 noname 0.0239 48 H22 2.4035 -1.2418 1.7309 H 1 noname 0.0239 49 H23 2.4566 -2.3432 -0.3508 H 1 noname 0.0583 50 H24 1.6832 1.8133 -2.6959 H 1 noname 0.0353 51 H25 2.9881 1.1944 -1.6657 H 1 noname 0.0353 52 H26 -3.6169 -3.1832 -1.0312 H 1 noname 0.2109 53 H27 -0.0821 -1.7231 2.7852 H 1 noname 0.2104 54 H28 -6.6980 -3.7266 1.1856 H 1 noname 0.0591 55 H29 -5.9383 -5.0409 0.2840 H 1 noname 0.0591 56 H30 2.9121 -2.1567 -2.5589 H 1 noname 0.0656 57 H31 -4.2878 -6.0198 2.4993 H 1 noname 0.2106 58 H32 -7.5707 -5.7879 1.7352 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 52 1 3 13 2 1 4 2 53 1 5 20 3 1 6 3 57 1 7 4 24 1 8 4 58 1 9 5 26 2 10 6 7 1 11 6 10 1 12 6 12 1 13 6 19 1 14 7 8 1 15 7 14 1 16 7 27 1 17 8 9 1 18 8 16 1 19 8 28 1 20 9 11 1 21 9 13 1 22 9 29 1 23 10 15 1 24 10 20 1 25 11 17 1 26 11 21 1 27 11 22 1 28 12 13 1 29 12 30 1 30 12 31 1 31 13 32 1 32 14 15 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 18 1 38 16 37 1 39 16 38 1 40 17 18 1 41 17 23 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 24 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 25 2 54 22 49 1 55 23 26 1 56 23 50 1 57 23 51 1 58 24 54 1 59 24 55 1 60 25 26 1 61 25 56 1 @SUBSTRUCTURE 1 noname 1