@MOLECULE DB04573 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3896 1.3032 4.9747 O.3 1 noname -0.2870 2 C1 -0.8552 1.1233 3.7204 C.2 1 noname -0.0099 3 C2 -0.9378 -0.1904 3.1897 C.2 1 noname -0.0371 4 C3 -1.2548 2.2557 2.9535 C.2 1 noname -0.0413 5 C4 -1.4347 -0.3387 1.8639 C.2 1 noname -0.0488 6 C5 -1.7162 2.1109 1.6133 C.2 1 noname -0.0542 7 C6 -1.7808 0.7989 1.0335 C.2 1 noname -0.0709 8 C7 -1.6861 -1.7403 1.4712 C.3 1 noname 0.0081 9 C8 -2.3187 0.5715 -0.3613 C.3 1 noname 0.0128 10 C9 -1.5489 -1.9954 -0.0409 C.3 1 noname -0.0455 11 C10 -1.9602 -0.8362 -0.9857 C.3 1 noname -0.0306 12 C11 -2.0986 1.6194 -1.5160 C.3 1 noname -0.0454 13 C12 -3.1004 -1.1532 -2.0029 C.3 1 noname -0.0274 14 C13 -3.1142 1.3738 -2.6852 C.3 1 noname -0.0444 15 C14 -3.0779 -0.1158 -3.1456 C.3 1 noname -0.0007 16 C15 -3.0357 -2.4270 -2.8466 C.3 1 noname -0.0207 17 C16 -4.2657 -0.6183 -3.9607 C.3 1 noname 0.0856 18 C17 -1.7667 -0.3932 -3.8837 C.3 1 noname -0.0568 19 C18 -4.0411 -2.1412 -3.9705 C.3 1 noname 0.0808 20 O2 -4.1755 -0.1180 -5.2866 O.3 1 noname -0.3897 21 O3 -5.2660 -2.8021 -3.6891 O.3 1 noname -0.3903 22 H1 -0.2372 0.4488 5.3851 H 1 noname 0.2181 23 H2 -0.6308 -1.0543 3.7791 H 1 noname 0.0653 24 H3 -1.2066 3.2492 3.3995 H 1 noname 0.0650 25 H4 -2.0149 2.9892 1.0411 H 1 noname 0.0626 26 H5 -0.8988 -2.3162 1.9576 H 1 noname 0.0316 27 H6 -2.7304 -1.9223 1.7249 H 1 noname 0.0316 28 H7 -3.3430 0.6931 -0.0089 H 1 noname 0.0355 29 H8 -0.4813 -2.1385 -0.2078 H 1 noname 0.0273 30 H9 -2.2474 -2.8041 -0.2558 H 1 noname 0.0273 31 H10 -0.9897 -0.7751 -1.4781 H 1 noname 0.0312 32 H11 -2.3383 2.5975 -1.0990 H 1 noname 0.0273 33 H12 -1.1059 1.4294 -1.9241 H 1 noname 0.0273 34 H13 -3.9548 -1.2092 -1.3284 H 1 noname 0.0313 35 H14 -4.1092 1.5448 -2.2745 H 1 noname 0.0273 36 H15 -2.7645 1.9659 -3.5310 H 1 noname 0.0273 37 H16 -2.0408 -2.4917 -3.2872 H 1 noname 0.0297 38 H17 -3.4205 -3.2513 -2.2462 H 1 noname 0.0297 39 H18 -5.2446 -0.2795 -3.6215 H 1 noname 0.0633 40 H19 -0.9703 -0.5617 -3.1589 H 1 noname 0.0237 41 H20 -1.8821 -1.2784 -4.5091 H 1 noname 0.0237 42 H21 -1.5137 0.4630 -4.5091 H 1 noname 0.0237 43 H22 -3.7369 -2.5359 -4.9399 H 1 noname 0.0627 44 H23 -4.1336 -0.8523 -5.9035 H 1 noname 0.2105 45 H24 -5.3843 -2.8659 -2.7386 H 1 noname 0.2105 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 19 1 24 19 21 1 25 1 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 @SUBSTRUCTURE 1 noname 1