@MOLECULE DB04262 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.2311 1.0981 -0.1559 O.2 1 noname -0.2157 2 C1 1.9837 1.0612 -0.0832 C.2 1 noname 0.1867 3 N1 1.2476 2.2096 -0.1530 N.2 1 noname -0.0864 4 N2 1.3280 -0.1314 0.0682 N.2 1 noname -0.1078 5 C2 -0.1161 2.2521 -0.0203 C.2 1 noname 0.0894 6 C3 -0.0301 -0.1624 0.1705 C.2 1 noname 0.0570 7 O2 -0.7799 3.4255 -0.0910 O.3 1 noname -0.2445 8 C4 -0.8107 1.0425 0.1919 C.2 1 noname 0.0950 9 N3 -0.7244 -1.3399 0.2770 N.3 1 noname 0.0345 10 N4 -2.1503 0.9444 0.4304 N.2 1 noname -0.1815 11 C5 -2.0703 -1.4401 0.4960 C.2 1 noname -0.0313 12 C6 0.0056 -2.5396 0.1510 C.3 1 noname 0.0403 13 C7 -2.8152 -0.2390 0.6070 C.2 1 noname 0.0576 14 O3 -2.6708 -2.6444 0.6030 O.3 1 noname -0.2731 15 C8 0.0374 -2.9654 -1.3183 C.3 1 noname 0.0962 16 C9 -4.2453 -0.2634 0.9002 C.3 1 noname 0.0026 17 O4 0.7726 -4.1736 -1.4452 O.3 1 noname -0.3888 18 C10 0.7069 -1.8710 -2.1519 C.3 1 noname 0.1093 19 C11 -5.0116 0.4068 -0.2419 C.3 1 noname 0.0391 20 O5 0.7365 -2.2661 -3.5155 O.3 1 noname -0.3875 21 C12 2.1368 -1.6528 -1.6531 C.3 1 noname 0.1056 22 C13 -6.4416 0.3823 0.0513 C.2 1 noname 0.1350 23 O6 2.7582 -0.6371 -2.4269 O.3 1 noname -0.3878 24 C14 2.9289 -2.9546 -1.7899 C.3 1 noname 0.0718 25 O7 -7.2540 0.8812 -0.7572 O.2 1 noname -0.2558 26 O8 -6.8866 -0.1791 1.1956 O.3 1 noname -0.2188 27 O9 4.2559 -2.7520 -1.3269 O.3 1 noname -0.3934 28 H1 -0.9606 3.7449 0.7960 H 1 noname 0.2199 29 H2 1.0226 -2.2918 0.4550 H 1 noname 0.0468 30 H3 -0.5638 -3.2837 0.7081 H 1 noname 0.0468 31 H4 -2.7811 -2.8657 1.5306 H 1 noname 0.2194 32 H5 -0.9623 -3.1924 -1.6886 H 1 noname 0.0642 33 H6 -4.5303 -1.3154 0.9152 H 1 noname 0.0338 34 H7 -4.3791 0.3502 1.7911 H 1 noname 0.0338 35 H8 0.9803 -4.5150 -0.5723 H 1 noname 0.2106 36 H9 0.1318 -0.9454 -2.1293 H 1 noname 0.0656 37 H10 -4.7266 1.4587 -0.2568 H 1 noname 0.0376 38 H11 -4.8777 -0.2068 -1.1328 H 1 noname 0.0376 39 H12 0.7377 -3.2245 -3.5711 H 1 noname 0.2106 40 H13 2.1487 -1.2855 -0.6269 H 1 noname 0.0652 41 H14 3.1556 0.0125 -1.8423 H 1 noname 0.2106 42 H15 2.4930 -3.6879 -1.1114 H 1 noname 0.0591 43 H16 3.0229 -3.1827 -2.8516 H 1 noname 0.0591 44 H17 -6.8556 -1.1353 1.1160 H 1 noname 0.2213 45 H18 4.2633 -2.7509 -0.3669 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 9 1 9 6 8 1 10 8 10 2 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 1 17 13 16 1 18 15 17 1 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 24 27 1 29 7 28 1 30 12 29 1 31 12 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 26 44 1 46 27 45 1 @SUBSTRUCTURE 1 noname 1