@MOLECULE DB04810 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2741 -0.4256 0.9011 O.2 1 noname -0.2597 2 C1 -1.8637 0.7543 0.8575 C.2 1 noname 0.0847 3 O2 -2.6969 1.7707 1.1662 O.3 1 noname -0.2191 4 C2 -0.5494 1.0199 0.4913 C.2 1 noname 0.0080 5 C3 -0.0930 2.3319 0.4428 C.2 1 noname 0.0429 6 C4 0.3085 -0.0266 0.1735 C.2 1 noname 0.0065 7 C5 1.2214 2.5975 0.0765 C.2 1 noname 0.0515 8 C6 1.6228 0.2389 -0.1928 C.2 1 noname 0.0066 9 N1 1.6499 3.8293 0.0310 N.2 1 noname -0.2278 10 C7 2.0793 1.5510 -0.2413 C.2 1 noname 0.0559 11 C8 0.8421 4.7753 -0.2485 C.2 1 noname 0.0056 12 N2 3.3132 1.8003 -0.5851 N.2 1 noname -0.2257 13 C9 1.2887 6.0590 -0.2960 C.2 1 noname -0.0579 14 C10 3.9211 1.0194 -1.3891 C.2 1 noname 0.0058 15 C11 0.4081 7.0904 -0.6007 C.2 1 noname -0.0221 16 C12 2.6257 6.3397 -0.0397 C.2 1 noname -0.0488 17 C13 5.2071 1.2792 -1.7474 C.2 1 noname -0.0579 18 O3 -0.8905 6.8178 -0.8496 O.3 1 noname -0.8445 19 C14 0.8645 8.4024 -0.6492 C.2 1 noname -0.0761 20 C15 3.0822 7.6517 -0.0882 C.2 1 noname -0.0947 21 C16 5.8699 0.4280 -2.6239 C.2 1 noname -0.0221 22 C17 5.8586 2.3961 -1.2372 C.2 1 noname -0.0488 23 C18 2.2015 8.6831 -0.3929 C.2 1 noname -0.0640 24 O4 5.2371 -0.6567 -3.1193 O.3 1 noname -0.8445 25 C19 7.1842 0.6935 -2.9901 C.2 1 noname -0.0761 26 C20 7.1730 2.6616 -1.6035 C.2 1 noname -0.0947 27 C21 7.8357 1.8103 -2.4799 C.2 1 noname -0.0640 28 H1 -2.7632 1.8516 2.1205 H 1 noname 0.2216 29 H2 -0.7657 3.1525 0.6920 H 1 noname 0.0654 30 H3 -0.0494 -1.0555 0.2115 H 1 noname 0.0631 31 H4 2.2956 -0.5817 -0.4420 H 1 noname 0.0646 32 H5 -0.1940 4.4964 -0.4402 H 1 noname 0.0845 33 H6 3.3611 0.1598 -1.7571 H 1 noname 0.0845 34 H7 3.3163 5.5309 0.1993 H 1 noname 0.0629 35 H8 0.1740 9.2112 -0.8882 H 1 noname 0.0614 36 H9 4.1306 7.8718 0.1128 H 1 noname 0.0622 37 H10 5.3389 3.0636 -0.5500 H 1 noname 0.0629 38 H11 2.5595 9.7119 -0.4310 H 1 noname 0.0622 39 H12 7.7039 0.0260 -3.6774 H 1 noname 0.0614 40 H13 7.6839 3.5374 -1.2034 H 1 noname 0.0622 41 H14 8.8664 2.0186 -2.7672 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 17 21 2 22 17 22 1 23 19 23 2 24 20 23 1 25 21 24 1 26 21 25 1 27 22 26 2 28 25 27 2 29 26 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 11 32 1 35 14 33 1 36 16 34 1 37 19 35 1 38 20 36 1 39 22 37 1 40 23 38 1 41 25 39 1 42 26 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1