@MOLECULE 71752789 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3389 0.9148 -0.7099 O.3 1 noname -0.3785 2 O2 -4.5629 0.4196 1.6486 O.3 1 noname -0.3895 3 O3 -1.0623 -2.4325 -3.7733 O.2 1 noname -0.2976 4 O4 -6.4792 -0.0819 -1.8286 O.2 1 noname -0.2772 5 O5 -4.6383 1.8978 -3.3122 O.3 1 noname -0.3883 6 O6 4.4936 0.5446 -0.6116 O.2 1 noname -0.3034 7 C1 -3.6031 -1.4525 -1.3074 C.3 1 noname 0.0162 8 C2 -2.6789 -1.7343 -0.0369 C.3 1 noname -0.0261 9 C3 -1.2725 -2.4098 -0.3220 C.3 1 noname -0.0266 10 C4 -4.3040 -0.1612 -0.7455 C.3 1 noname 0.1567 11 C5 -0.6352 -1.5023 -1.4917 C.3 1 noname 0.0333 12 C6 -3.7227 -1.8207 1.1123 C.3 1 noname -0.0199 13 C7 -2.8920 -1.1934 -2.6712 C.3 1 noname 0.0154 14 C8 -4.6972 -0.6406 0.7067 C.3 1 noname 0.0909 15 C9 0.9375 -1.3883 -1.6629 C.3 1 noname 0.0172 16 C10 -0.3540 -2.4274 0.9373 C.3 1 noname -0.0456 17 C11 -1.4815 -1.7945 -2.7835 C.2 1 noname 0.1363 18 C12 -4.5607 -2.6371 -1.7208 C.3 1 noname -0.0556 19 C13 1.1422 -2.6352 0.6149 C.3 1 noname -0.0304 20 C14 1.6261 -1.6536 -0.3628 C.2 1 noname -0.0292 21 C15 -5.4238 0.5338 -1.5650 C.2 1 noname 0.1760 22 C16 1.5369 -2.4076 -2.6721 C.3 1 noname -0.0516 23 C17 1.3167 -0.0381 -2.1888 C.2 1 noname -0.0393 24 C18 2.7504 -0.9832 -0.0137 C.2 1 noname 0.0215 25 C19 -5.2445 1.9067 -2.0281 C.3 1 noname 0.1048 26 C20 2.4069 0.6299 -1.7879 C.2 1 noname 0.0164 27 C21 3.3354 0.1078 -0.7859 C.2 1 noname 0.0640 28 H1 -2.2403 -0.8286 0.3903 H 1 noname 0.0313 29 H2 -1.3993 -3.4631 -0.6036 H 1 noname 0.0313 30 H3 -0.8253 -0.4619 -1.1755 H 1 noname 0.0398 31 H4 -4.2552 -2.7697 1.0490 H 1 noname 0.0297 32 H5 -3.2936 -1.7180 2.1090 H 1 noname 0.0297 33 H6 -3.5138 -1.5715 -3.4827 H 1 noname 0.0353 34 H7 -2.7609 -0.1119 -2.7042 H 1 noname 0.0353 35 H8 -5.7393 -0.9846 0.7269 H 1 noname 0.0635 36 H9 -0.6900 -3.2069 1.6211 H 1 noname 0.0273 37 H10 -0.4346 -1.4381 1.3876 H 1 noname 0.0273 38 H11 -5.1446 -2.3446 -2.5935 H 1 noname 0.0237 39 H12 -5.2330 -2.8664 -0.8940 H 1 noname 0.0237 40 H13 -3.9658 -3.5185 -1.9605 H 1 noname 0.0237 41 H14 1.2935 -3.6416 0.2247 H 1 noname 0.0313 42 H15 1.7629 -2.6091 1.5106 H 1 noname 0.0313 43 H16 2.6160 -2.2664 -2.7336 H 1 noname 0.0243 44 H17 1.0932 -2.2495 -3.6551 H 1 noname 0.0243 45 H18 1.3219 -3.4217 -2.3353 H 1 noname 0.0243 46 H19 -3.7658 1.7250 -0.3609 H 1 noname 0.2116 47 H20 0.7317 0.3825 -2.8677 H 1 noname 0.0586 48 H21 -5.1509 1.1606 1.3924 H 1 noname 0.2105 49 H22 3.2063 -1.2521 0.8229 H 1 noname 0.0663 50 H23 -6.2148 2.3997 -2.0879 H 1 noname 0.0647 51 H24 -4.6056 2.4457 -1.3285 H 1 noname 0.0647 52 H25 2.5920 1.5164 -2.1877 H 1 noname 0.0660 53 H26 -4.5179 2.8193 -3.6231 H 1 noname 0.2106 @BOND 1 10 1 1 2 1 46 1 3 14 2 1 4 2 48 1 5 3 17 2 6 4 21 2 7 5 25 1 8 5 53 1 9 6 27 2 10 7 8 1 11 7 10 1 12 7 13 1 13 7 18 1 14 8 9 1 15 8 12 1 16 8 28 1 17 9 11 1 18 9 16 1 19 9 29 1 20 10 14 1 21 10 21 1 22 11 15 1 23 11 17 1 24 11 30 1 25 12 14 1 26 12 31 1 27 12 32 1 28 13 17 1 29 13 33 1 30 13 34 1 31 14 35 1 32 15 20 1 33 15 22 1 34 15 23 1 35 16 19 1 36 16 36 1 37 16 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 20 1 42 19 41 1 43 19 42 1 44 20 24 2 45 21 25 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 26 2 50 23 47 1 51 24 27 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 27 1 56 26 52 1 @SUBSTRUCTURE 1 noname 1