@MOLECULE 72942027 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6302 -0.0042 1.7488 O.3 1 noname -0.2127 2 O2 -3.4186 -2.0438 1.5192 O.2 1 noname -0.2480 3 O3 1.2663 0.8631 1.1739 O.2 1 noname -0.2736 4 O4 -1.9918 -9.1075 -0.6974 O.3 1 noname -0.2186 5 O5 -1.3836 -8.3925 1.3276 O.2 1 noname -0.2555 6 N1 -0.3327 -4.4837 -0.2095 N.3 1 noname -0.3025 7 N2 -0.3188 -0.4754 0.1933 N.3 1 noname -0.1250 8 C1 -1.2201 -1.6478 0.5006 C.3 1 noname 0.1208 9 C2 -0.7317 -2.6600 1.5979 C.3 1 noname -0.0113 10 C3 -1.6048 -2.3441 -0.8715 C.3 1 noname -0.0113 11 C4 -1.5240 -3.8952 -0.9239 C.3 1 noname 0.0005 12 C5 0.0373 -3.8946 1.0918 C.3 1 noname 0.0005 13 C6 -2.4760 -1.2482 1.2424 C.2 1 noname 0.1460 14 C7 -0.6962 -5.8218 0.2957 C.3 1 noname 0.0075 15 C8 -0.6646 0.5238 -0.7887 C.2 1 noname -0.0200 16 C9 0.9235 -0.2971 0.8494 C.2 1 noname 0.1364 17 C10 -0.8551 -7.0353 -0.6339 C.3 1 noname 0.0462 18 C11 1.9937 -1.3153 1.0540 C.3 1 noname 0.0190 19 C12 -2.0032 0.8175 -1.1775 C.2 1 noname -0.0334 20 C13 0.3412 1.2683 -1.4918 C.2 1 noname -0.0334 21 C14 -1.4106 -8.1929 0.0871 C.2 1 noname 0.1354 22 C15 2.3860 -1.6692 2.5045 C.3 1 noname -0.0571 23 C16 -2.3139 1.8144 -2.1218 C.2 1 noname -0.0536 24 C17 0.0292 2.2546 -2.4445 C.2 1 noname -0.0536 25 C18 -1.2994 2.5325 -2.7569 C.2 1 noname -0.0602 26 H1 -2.6004 -2.0216 -1.1760 H 1 noname 0.0304 27 H2 -0.9029 -1.9419 -1.6021 H 1 noname 0.0304 28 H3 -1.5820 -2.9828 2.1987 H 1 noname 0.0304 29 H4 -0.1055 -2.1262 2.3128 H 1 noname 0.0304 30 H5 0.0251 -4.6696 1.8581 H 1 noname 0.0431 31 H6 1.0904 -3.6342 0.9857 H 1 noname 0.0431 32 H7 -2.4400 -4.3208 -0.5142 H 1 noname 0.0431 33 H8 -1.5472 -4.2540 -1.9529 H 1 noname 0.0431 34 H9 -1.5711 -5.7413 0.9409 H 1 noname 0.0436 35 H10 0.0978 -6.1067 0.9859 H 1 noname 0.0436 36 H11 -1.5126 -6.7742 -1.4632 H 1 noname 0.0385 37 H12 0.0782 -7.3009 -1.1303 H 1 noname 0.0385 38 H13 1.7360 -2.2267 0.5146 H 1 noname 0.0358 39 H14 2.9084 -0.8820 0.6493 H 1 noname 0.0358 40 H15 -3.4823 0.2031 2.1931 H 1 noname 0.2213 41 H16 -2.7896 0.3057 -0.8017 H 1 noname 0.0639 42 H17 1.3254 1.0948 -1.3290 H 1 noname 0.0639 43 H18 3.1745 -2.4217 2.4943 H 1 noname 0.0235 44 H19 1.5159 -2.0619 3.0306 H 1 noname 0.0235 45 H20 2.7445 -0.7741 3.0127 H 1 noname 0.0235 46 H21 -3.2904 2.0140 -2.3509 H 1 noname 0.0623 47 H22 0.7820 2.7688 -2.9129 H 1 noname 0.0623 48 H23 -1.5262 3.2560 -3.4553 H 1 noname 0.0622 49 H24 -2.3201 -9.9433 -0.3187 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 40 1 3 2 13 2 4 3 16 2 5 4 21 1 6 4 49 1 7 5 21 2 8 6 11 1 9 6 12 1 10 6 14 1 11 7 8 1 12 7 15 1 13 7 16 1 14 8 9 1 15 8 10 1 16 8 13 1 17 9 12 1 18 9 28 1 19 9 29 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 32 1 24 11 33 1 25 12 30 1 26 12 31 1 27 14 17 1 28 14 34 1 29 14 35 1 30 15 19 2 31 15 20 1 32 16 18 1 33 17 21 1 34 17 36 1 35 17 37 1 36 18 22 1 37 18 38 1 38 18 39 1 39 19 23 1 40 19 41 1 41 20 24 2 42 20 42 1 43 22 43 1 44 22 44 1 45 22 45 1 46 23 25 2 47 23 46 1 48 24 25 1 49 24 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1