@MOLECULE DB07507 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.1665 -1.3940 -0.1005 O.2 1 noname -0.2689 2 C1 1.5457 -0.3194 -0.2497 C.2 1 noname 0.1169 3 N1 1.8743 0.8024 -1.1563 N.3 1 noname -0.0677 4 C2 0.3266 0.1180 0.4327 C.2 1 noname 0.0269 5 C3 3.0335 0.9613 -1.8094 C.2 1 noname 0.0148 6 C4 0.7119 1.7239 -1.2257 C.2 1 noname 0.1178 7 C5 -0.3981 -0.5426 1.4614 C.2 1 noname 0.0050 8 C6 -0.1295 1.3354 -0.1071 C.2 1 noname 0.0333 9 C7 3.2202 2.0633 -2.6358 C.2 1 noname 0.0340 10 C8 4.0493 0.0243 -1.6604 C.2 1 noname -0.0020 11 O2 0.5039 2.6311 -2.0601 O.2 1 noname -0.2690 12 C9 -1.5388 0.1328 1.9947 C.2 1 noname -0.0302 13 C10 0.0062 -1.8566 1.9529 C.3 1 noname 0.0097 14 C11 -1.2651 2.0300 0.4042 C.2 1 noname -0.0078 15 O3 2.2336 2.9734 -2.7805 O.3 1 noname -0.2777 16 C12 4.4227 2.2281 -3.3133 C.2 1 noname -0.0183 17 C13 5.2517 0.1891 -2.3379 C.2 1 noname -0.0432 18 C14 -1.9383 1.4101 1.4963 C.2 1 noname -0.0248 19 C15 5.4384 1.2911 -3.1643 C.2 1 noname -0.0300 20 C16 6.2675 -0.7480 -2.1890 C.2 1 noname -0.0410 21 C17 6.3934 -1.4531 -0.9977 C.2 1 noname -0.0481 22 C18 7.1574 -0.9799 -3.2312 C.2 1 noname -0.0481 23 C19 7.4092 -2.3901 -0.8488 C.2 1 noname -0.0577 24 C20 8.1732 -1.9170 -3.0823 C.2 1 noname -0.0577 25 C21 8.2991 -2.6221 -1.8910 C.2 1 noname -0.0611 26 H1 3.9029 -0.8399 -1.0124 H 1 noname 0.0647 27 H2 -2.1136 -0.3338 2.7947 H 1 noname 0.0625 28 H3 0.0051 -1.8530 3.0428 H 1 noname 0.0280 29 H4 -0.6930 -2.6106 1.5913 H 1 noname 0.0280 30 H5 1.0083 -2.0872 1.5913 H 1 noname 0.0280 31 H6 -1.5989 2.9791 -0.0151 H 1 noname 0.0630 32 H7 1.9285 3.2549 -1.9149 H 1 noname 0.2182 33 H8 4.5691 3.0922 -3.9613 H 1 noname 0.0650 34 H9 -2.7789 1.9251 1.9614 H 1 noname 0.0622 35 H10 6.3814 1.4203 -3.6956 H 1 noname 0.0630 36 H11 5.6956 -1.2712 -0.1804 H 1 noname 0.0629 37 H12 7.0587 -0.4270 -4.1654 H 1 noname 0.0629 38 H13 7.5079 -2.9431 0.0854 H 1 noname 0.0622 39 H14 8.8710 -2.0989 -3.8996 H 1 noname 0.0622 40 H15 9.0956 -3.3569 -1.7742 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 8 1 12 7 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 17 2 18 12 18 2 19 14 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 10 26 1 30 12 27 1 31 13 28 1 32 13 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1