@MOLECULE DB01687 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5538 0.4486 -2.2913 O.3 1 noname -0.3413 2 C1 0.8751 0.6755 -2.0752 C.3 1 noname 0.1869 3 C2 -1.4035 1.4467 -2.8966 C.3 1 noname 0.1124 4 O2 1.3710 -0.2109 -1.0399 O.3 1 noname -0.3409 5 C3 1.2952 2.1543 -1.8930 C.3 1 noname 0.1334 6 C4 -0.6648 2.5686 -3.6857 C.3 1 noname 0.1112 7 C5 -2.3316 1.9593 -1.7790 C.3 1 noname 0.0722 8 C6 1.2402 -1.5921 -1.4163 C.3 1 noname 0.1179 9 O3 1.0210 2.5903 -0.5591 O.3 1 noname -0.3849 10 C7 0.6393 3.0678 -2.9867 C.3 1 noname 0.1134 11 O4 -0.3200 2.0165 -4.9545 O.3 1 noname -0.3874 12 O5 -3.0985 0.8790 -1.2680 O.3 1 noname -0.3934 13 C8 1.4241 -2.4738 -0.1488 C.3 1 noname 0.1138 14 C9 2.1556 -2.0500 -2.5998 C.3 1 noname 0.1128 15 O6 0.3762 4.3669 -2.4697 O.3 1 noname -0.3873 16 O7 0.1516 -2.7901 0.3964 O.3 1 noname -0.3873 17 C10 2.3049 -3.7654 -0.2004 C.3 1 noname 0.1332 18 O8 3.4358 -2.5507 -2.1835 O.3 1 noname -0.3415 19 C11 1.4318 -3.1195 -3.4201 C.3 1 noname 0.0722 20 O9 1.4660 -4.9069 -0.2981 O.3 1 noname -0.3849 21 C12 3.3333 -3.7675 -1.3894 C.3 1 noname 0.1838 22 O10 0.2233 -2.5823 -3.9370 O.3 1 noname -0.3934 23 O11 3.0662 -4.8695 -2.2443 O.3 1 noname -0.3656 24 H1 1.3477 0.3386 -2.9979 H 1 noname 0.0951 25 H2 -1.9534 0.9166 -3.6742 H 1 noname 0.0657 26 H3 2.3792 2.2583 -1.9397 H 1 noname 0.0682 27 H4 -1.3252 3.4210 -3.8448 H 1 noname 0.0657 28 H5 -1.7105 2.2912 -0.9471 H 1 noname 0.0591 29 H6 -3.0554 2.6415 -2.2249 H 1 noname 0.0591 30 H7 0.2199 -1.6267 -1.7981 H 1 noname 0.0661 31 H8 0.9040 1.8259 0.0097 H 1 noname 0.2108 32 H9 1.4069 3.1635 -3.7546 H 1 noname 0.0658 33 H10 -0.3345 1.0581 -4.9011 H 1 noname 0.2106 34 H11 -3.0828 0.9012 -0.3083 H 1 noname 0.2101 35 H12 1.9436 -1.8180 0.5499 H 1 noname 0.0658 36 H13 2.4342 -1.1869 -3.2044 H 1 noname 0.0657 37 H14 0.3823 4.3367 -1.5102 H 1 noname 0.2106 38 H15 0.2021 -2.7775 1.3549 H 1 noname 0.2106 39 H16 2.8345 -3.8787 0.7455 H 1 noname 0.0682 40 H17 2.0446 -3.3485 -4.2920 H 1 noname 0.0591 41 H18 1.1289 -3.9175 -2.7422 H 1 noname 0.0591 42 H19 1.2401 -5.2143 0.5828 H 1 noname 0.2108 43 H20 4.3461 -3.8668 -0.9990 H 1 noname 0.0949 44 H21 -0.3501 -2.3274 -3.2105 H 1 noname 0.2101 45 H22 2.8776 -5.6473 -1.7142 H 1 noname 0.2134 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 21 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1