@MOLECULE DB06864 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4543 -0.8715 -2.3926 O.2 1 noname -0.2522 2 C1 -2.2083 -0.8114 -2.4725 C.2 1 noname 0.1402 3 O2 -1.5239 -1.7923 -3.0986 O.3 1 noname -0.2160 4 C2 -1.4931 0.3196 -1.8885 C.3 1 noname 0.1028 5 C3 -0.5541 -0.1693 -0.8639 C.2 1 noname 0.0367 6 C4 -0.7743 1.1257 -3.0241 C.3 1 noname 0.0889 7 C5 -1.0356 -0.4808 0.3692 C.2 1 noname 0.1031 8 C6 0.7661 -0.3198 -1.1025 C.2 1 noname -0.0275 9 O3 -0.7533 2.5045 -2.6853 O.3 1 noname -0.3877 10 C7 0.5991 0.6546 -3.2434 C.2 1 noname -0.0571 11 O4 -0.2597 -0.8976 1.2562 O.2 1 noname -0.2978 12 C8 -2.4588 -0.3283 0.6571 C.3 1 noname 0.0198 13 C9 1.3037 -0.0247 -2.3138 C.2 1 noname -0.0537 14 C10 -3.0467 -1.6836 1.0553 C.3 1 noname 0.0407 15 C11 -4.4699 -1.5311 1.3432 C.2 1 noname 0.1350 16 O5 -5.3138 -2.1713 0.6796 O.2 1 noname -0.2558 17 O6 -4.8744 -0.6987 2.3260 O.3 1 noname -0.2188 18 H1 -1.1215 -2.3691 -2.4452 H 1 noname 0.2213 19 H2 -2.2135 0.9415 -1.3573 H 1 noname 0.0491 20 H3 -1.2896 1.0482 -3.9815 H 1 noname 0.0657 21 H4 1.4096 -0.6862 -0.3027 H 1 noname 0.0626 22 H5 -0.7519 2.5993 -1.7300 H 1 noname 0.2109 23 H6 1.1409 0.8233 -4.1741 H 1 noname 0.0603 24 H7 -2.5204 0.3256 1.5270 H 1 noname 0.0355 25 H8 -2.9245 -0.0307 -0.2824 H 1 noname 0.0355 26 H9 2.3215 -0.3395 -2.5444 H 1 noname 0.0620 27 H10 -2.9852 -2.3375 0.1854 H 1 noname 0.0377 28 H11 -2.5810 -1.9812 1.9948 H 1 noname 0.0377 29 H12 -5.1826 -1.2140 3.0751 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 10 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 3 18 1 19 4 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 17 29 1 @SUBSTRUCTURE 1 noname 1