@MOLECULE 76964816 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.8981 0.9630 -2.7819 O.3 1 noname -0.2581 2 O2 0.3456 -0.9082 -4.2920 O.3 1 noname -0.1990 3 O3 4.5667 2.1093 -3.2953 O.3 1 noname -0.2679 4 O4 -1.0997 0.9707 -4.0949 O.2 1 noname -0.2558 5 N1 1.7501 -0.7946 2.1440 N.3 1 noname -0.3023 6 N2 0.4254 -0.3702 -8.3817 N.2 1 noname -0.2371 7 C1 1.2972 -0.1600 -0.6653 C.3 1 noname 0.0369 8 C2 1.0716 -1.6491 -0.1962 C.3 1 noname 0.0052 9 C3 1.9804 -1.8339 1.0860 C.3 1 noname 0.0206 10 C4 0.8333 0.2271 -2.1114 C.3 1 noname 0.1052 11 C5 0.8337 0.8708 0.4208 C.3 1 noname -0.0273 12 C6 2.7328 0.0274 -0.8860 C.2 1 noname -0.0129 13 C7 3.5051 -1.7073 0.7723 C.3 1 noname 0.0170 14 C8 0.8164 0.3369 1.8782 C.3 1 noname -0.0008 15 C9 3.7946 -0.5837 -0.1526 C.2 1 noname -0.0509 16 C10 0.2669 -1.0249 -2.8766 C.3 1 noname 0.1133 17 C11 1.2941 -2.5904 -1.2867 C.2 1 noname -0.0718 18 C12 2.9986 0.8200 -2.0066 C.2 1 noname 0.0315 19 C13 0.9256 -2.2839 -2.5402 C.2 1 noname -0.0646 20 C14 1.3783 -1.4492 3.3973 C.3 1 noname -0.0130 21 C15 5.1191 -0.1344 -0.3951 C.2 1 noname -0.0620 22 C16 4.3183 1.2685 -2.2687 C.2 1 noname 0.0211 23 C17 5.3789 0.8156 -1.4284 C.2 1 noname -0.0225 24 C18 -0.4274 0.2000 -4.8135 C.2 1 noname 0.0987 25 C19 4.8488 1.3567 -4.4659 C.3 1 noname 0.0424 26 C20 -0.3412 0.3214 -6.2425 C.2 1 noname 0.0310 27 C21 -1.0733 1.3991 -6.8263 C.2 1 noname 0.0134 28 C22 0.4256 -0.5835 -7.0376 C.2 1 noname 0.0500 29 C23 -1.0489 1.5900 -8.2366 C.2 1 noname -0.0081 30 C24 -0.2717 0.6651 -8.9970 C.2 1 noname 0.0195 31 H1 0.0265 -1.7835 0.1039 H 1 noname 0.0372 32 H2 1.7890 -2.8087 1.5347 H 1 noname 0.0476 33 H3 0.0194 0.9579 -2.1042 H 1 noname 0.0649 34 H4 -0.1540 1.2521 0.1618 H 1 noname 0.0290 35 H5 1.5343 1.7034 0.3577 H 1 noname 0.0290 36 H6 3.8649 -2.6391 0.3359 H 1 noname 0.0332 37 H7 4.1021 -1.6173 1.6798 H 1 noname 0.0332 38 H8 -0.1983 0.0410 2.1448 H 1 noname 0.0430 39 H9 1.0094 1.1408 2.5886 H 1 noname 0.0430 40 H10 -0.7833 -1.1503 -2.5902 H 1 noname 0.0683 41 H11 1.7211 -3.4641 -1.1008 H 1 noname 0.0577 42 H12 1.1070 -2.9353 -3.2633 H 1 noname 0.0601 43 H13 1.2109 -0.6944 4.1657 H 1 noname 0.0394 44 H14 0.4650 -2.0256 3.2492 H 1 noname 0.0394 45 H15 2.1816 -2.1156 3.7114 H 1 noname 0.0394 46 H16 5.8884 -0.4919 0.1713 H 1 noname 0.0626 47 H17 6.3248 1.1714 -1.5664 H 1 noname 0.0651 48 H18 5.0494 2.0355 -5.2948 H 1 noname 0.0535 49 H19 3.9917 0.7290 -4.7097 H 1 noname 0.0535 50 H20 5.7219 0.7278 -4.2919 H 1 noname 0.0535 51 H21 -1.6126 2.0307 -6.2341 H 1 noname 0.0632 52 H22 0.9481 -1.3526 -6.6184 H 1 noname 0.0847 53 H23 -1.5619 2.3507 -8.6822 H 1 noname 0.0639 54 H24 -0.2265 0.7651 -10.0111 H 1 noname 0.0839 @BOND 1 1 10 1 2 1 18 1 3 16 2 1 4 2 24 1 5 3 22 1 6 3 25 1 7 4 24 2 8 5 9 1 9 5 14 1 10 5 20 1 11 6 28 1 12 6 30 2 13 7 8 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 17 1 19 8 31 1 20 9 13 1 21 9 32 1 22 10 16 1 23 10 33 1 24 11 14 1 25 11 34 1 26 11 35 1 27 12 15 2 28 12 18 1 29 13 15 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 15 21 1 35 16 19 1 36 16 40 1 37 17 19 2 38 17 41 1 39 18 22 2 40 19 42 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 23 2 45 21 46 1 46 22 23 1 47 23 47 1 48 24 26 1 49 25 48 1 50 25 49 1 51 25 50 1 52 26 27 1 53 26 28 2 54 27 29 2 55 27 51 1 56 28 52 1 57 29 30 1 58 29 53 1 59 30 54 1 @SUBSTRUCTURE 1 noname 1