@MOLECULE 91809639 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6310 -2.5965 -6.1966 O.3 1 noname -0.3882 2 O2 -7.4053 -0.4930 -0.3187 O.3 1 noname -0.3930 3 O3 4.2973 -1.0514 -5.1740 O.3 1 noname -0.2057 4 O4 5.2507 -2.0469 -3.2225 O.2 1 noname -0.2600 5 C1 -2.6961 -1.3985 -2.6452 C.3 1 noname -0.0301 6 C2 -2.7927 -2.0393 -4.1011 C.3 1 noname -0.0078 7 C3 -3.8952 -1.8969 -1.7160 C.3 1 noname -0.0263 8 C4 -1.4850 -1.8537 -4.9659 C.3 1 noname 0.0807 9 C5 -0.1468 -2.2408 -4.1823 C.3 1 noname 0.0220 10 C6 -5.3017 -1.6889 -2.4666 C.3 1 noname -0.0332 11 C7 -1.2633 -1.4175 -1.9984 C.3 1 noname -0.0486 12 C8 -4.1092 -1.5718 -4.8004 C.3 1 noname -0.0471 13 C9 -0.2967 -2.4215 -2.6353 C.3 1 noname -0.0407 14 C10 -5.3554 -1.9893 -3.9916 C.3 1 noname -0.0494 15 C11 -3.8038 -1.1759 -0.3194 C.3 1 noname -0.0448 16 C12 -1.2702 -0.3660 -5.3622 C.3 1 noname -0.0042 17 C13 -5.9293 -0.2928 -2.2046 C.3 1 noname -0.0236 18 C14 0.7537 -1.1208 -4.4908 C.2 1 noname -0.0384 19 C15 -3.7127 -3.3959 -1.3152 C.3 1 noname -0.0591 20 C16 -5.1466 -0.7431 0.3032 C.3 1 noname -0.0264 21 C17 -6.1123 -0.0306 -0.6801 C.3 1 noname 0.0544 22 C18 0.4021 -3.6593 -4.5627 C.3 1 noname -0.0528 23 C19 0.1043 -0.1038 -5.0862 C.2 1 noname -0.0613 24 C20 2.1255 -1.0989 -4.3728 C.2 1 noname 0.0025 25 C21 3.0772 -0.2946 -5.1124 C.3 1 noname 0.0823 26 C22 2.9031 -1.9281 -3.6934 C.2 1 noname 0.0703 27 C23 4.2796 -1.7179 -3.9374 C.2 1 noname 0.0995 28 H1 -2.8243 -0.3190 -2.7864 H 1 noname 0.0312 29 H2 -2.8763 -3.1292 -4.0032 H 1 noname 0.0335 30 H3 -6.0480 -2.3846 -2.0659 H 1 noname 0.0309 31 H4 -1.3490 -1.6225 -0.9313 H 1 noname 0.0270 32 H5 -0.8369 -0.4310 -2.1805 H 1 noname 0.0270 33 H6 -4.1630 -2.0039 -5.7997 H 1 noname 0.0270 34 H7 -4.0627 -0.4855 -4.8770 H 1 noname 0.0270 35 H8 -0.6317 -3.4359 -2.4188 H 1 noname 0.0276 36 H9 0.6821 -2.3449 -2.1618 H 1 noname 0.0276 37 H10 -5.5502 -3.0506 -4.1463 H 1 noname 0.0270 38 H11 -6.2332 -1.5033 -4.4176 H 1 noname 0.0270 39 H12 -3.2657 -1.8120 0.3834 H 1 noname 0.0273 40 H13 -3.2570 -0.2512 -0.5043 H 1 noname 0.0273 41 H14 -1.4563 -0.2438 -6.4292 H 1 noname 0.0339 42 H15 -1.8833 0.3429 -4.8058 H 1 noname 0.0339 43 H16 -6.8968 -0.2300 -2.7027 H 1 noname 0.0296 44 H17 -5.2354 0.4496 -2.5988 H 1 noname 0.0296 45 H18 -4.5442 -3.7068 -0.6827 H 1 noname 0.0236 46 H19 -3.6897 -4.0121 -2.2140 H 1 noname 0.0236 47 H20 -2.7767 -3.5147 -0.7692 H 1 noname 0.0236 48 H21 -5.6435 -1.6117 0.7352 H 1 noname 0.0293 49 H22 -4.9572 -0.0949 1.1588 H 1 noname 0.0293 50 H23 -6.0608 1.0420 -0.4981 H 1 noname 0.0600 51 H24 1.3112 -3.8610 -3.9962 H 1 noname 0.0240 52 H25 -0.3479 -4.4143 -4.3269 H 1 noname 0.0240 53 H26 0.6246 -3.6888 -5.6293 H 1 noname 0.0240 54 H27 0.5435 0.7538 -5.3135 H 1 noname 0.0580 55 H28 -1.7615 -3.5459 -5.9916 H 1 noname 0.2109 56 H29 -8.0821 -0.0057 -0.8333 H 1 noname 0.2104 57 H30 2.7030 -0.1258 -6.1221 H 1 noname 0.0624 58 H31 3.2351 0.6389 -4.5724 H 1 noname 0.0624 59 H32 2.5566 -2.6226 -3.0788 H 1 noname 0.0690 @BOND 1 8 1 1 2 1 55 1 3 21 2 1 4 2 56 1 5 3 25 1 6 3 27 1 7 4 27 2 8 5 6 1 9 5 7 1 10 5 11 1 11 5 28 1 12 6 8 1 13 6 12 1 14 6 29 1 15 7 10 1 16 7 15 1 17 7 19 1 18 8 9 1 19 8 16 1 20 9 13 1 21 9 18 1 22 9 22 1 23 10 14 1 24 10 17 1 25 10 30 1 26 11 13 1 27 11 31 1 28 11 32 1 29 12 14 1 30 12 33 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 37 1 35 14 38 1 36 15 20 1 37 15 39 1 38 15 40 1 39 16 23 1 40 16 41 1 41 16 42 1 42 17 21 1 43 17 43 1 44 17 44 1 45 18 23 2 46 18 24 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 21 1 51 20 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 24 25 1 59 24 26 2 60 25 57 1 61 25 58 1 62 26 27 1 63 26 59 1 @SUBSTRUCTURE 1 noname 1