@MOLECULE DB04141 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.3722 0.1854 0.0748 O.3 1 noname -0.3413 2 C1 1.7308 0.0473 -0.4532 C.3 1 noname 0.1863 3 C2 -0.3470 1.4557 -0.0404 C.3 1 noname 0.1124 4 O2 2.4605 -0.8674 0.3513 O.3 1 noname -0.3497 5 C3 2.5454 1.3646 -0.6103 C.3 1 noname 0.1333 6 C4 0.1365 2.4225 -1.1611 C.3 1 noname 0.1112 7 C5 -0.3193 2.1814 1.3062 C.3 1 noname 0.0722 8 C6 1.8152 -2.1321 0.3341 C.3 1 noname 0.0500 9 O3 3.6788 1.1251 -1.4314 O.3 1 noname -0.3849 10 C7 1.6929 2.5188 -1.2240 C.3 1 noname 0.1134 11 O4 -0.4092 3.7146 -0.9395 O.3 1 noname -0.3874 12 O5 -0.9426 1.3724 2.2928 O.3 1 noname -0.3934 13 C8 2.6014 -3.1177 1.2009 C.3 1 noname -0.0295 14 O6 2.1128 3.7600 -0.6767 O.3 1 noname -0.3873 15 C9 1.9061 -4.4805 1.1823 C.3 1 noname -0.0511 16 C10 2.6924 -5.4660 2.0492 C.3 1 noname -0.0535 17 C11 1.9970 -6.8288 2.0306 C.3 1 noname -0.0561 18 C12 2.7833 -7.8144 2.8974 C.3 1 noname -0.0654 19 H1 1.5759 -0.4035 -1.4334 H 1 noname 0.0951 20 H2 -1.3443 1.1134 -0.3169 H 1 noname 0.0657 21 H3 2.9487 1.6688 0.3556 H 1 noname 0.0682 22 H4 -0.2608 2.1048 -2.1252 H 1 noname 0.0657 23 H5 0.7208 2.2724 1.6193 H 1 noname 0.0591 24 H6 -0.9434 3.0712 1.2231 H 1 noname 0.0591 25 H7 0.8447 -1.9698 0.8030 H 1 noname 0.0567 26 H8 1.8708 -2.4729 -0.6998 H 1 noname 0.0567 27 H9 4.4463 0.9629 -0.8780 H 1 noname 0.2108 28 H10 1.9393 2.5270 -2.2858 H 1 noname 0.0658 29 H11 -0.4772 3.8756 0.0045 H 1 noname 0.2106 30 H12 -0.6992 1.6882 3.1661 H 1 noname 0.2101 31 H13 3.5715 -3.2529 0.7227 H 1 noname 0.0290 32 H14 2.5454 -2.7498 2.2254 H 1 noname 0.0290 33 H15 2.0956 3.7092 0.2818 H 1 noname 0.2106 34 H16 0.9360 -4.3453 1.6606 H 1 noname 0.0267 35 H17 1.9621 -4.8484 0.1578 H 1 noname 0.0267 36 H18 3.6625 -5.6012 1.5709 H 1 noname 0.0266 37 H19 2.6363 -5.0981 3.0737 H 1 noname 0.0266 38 H20 1.0269 -6.6936 2.5089 H 1 noname 0.0264 39 H21 2.0530 -7.1967 1.0061 H 1 noname 0.0264 40 H22 2.6069 -7.5933 3.9501 H 1 noname 0.0230 41 H23 2.4558 -8.8310 2.6798 H 1 noname 0.0230 42 H24 3.8473 -7.7209 2.6798 H 1 noname 0.0230 @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 4 8 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 10 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 2 19 1 20 3 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 @SUBSTRUCTURE 1 noname 1