@MOLECULE DB07167 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.2575 0.3326 2.5981 O.2 1 noname -0.2628 2 C1 2.8120 -0.6824 2.0204 C.2 1 noname 0.1263 3 N1 1.6732 -0.5889 1.1719 N.3 1 noname -0.1294 4 C2 3.4496 -1.9759 2.2055 C.2 1 noname 0.0942 5 C3 1.1696 0.5043 0.5058 C.2 1 noname -0.0282 6 O2 4.6414 -2.0292 2.8118 O.3 1 noname -0.2996 7 C4 3.0183 -3.2502 1.8696 C.2 1 noname 0.0525 8 C5 0.1907 0.3106 -0.5401 C.2 1 noname -0.0083 9 C6 1.6694 1.8204 0.8134 C.2 1 noname -0.0271 10 C7 5.0116 -3.3199 2.9140 C.2 1 noname 0.1087 11 C8 4.0170 -4.0948 2.3327 C.2 1 noname 0.0494 12 N2 -0.3320 -0.9451 -0.8838 N.3 1 noname -0.1275 13 C9 -0.2416 1.4587 -1.2995 C.2 1 noname -0.0569 14 C10 1.2209 2.9249 0.0455 C.2 1 noname -0.0672 15 C11 6.0989 -3.7590 3.4564 C.1 1 noname 0.1116 16 C12 0.5558 -2.0489 -1.2552 C.3 1 noname 0.0034 17 C13 -1.7734 -1.1741 -0.9354 C.3 1 noname 0.0034 18 C14 0.2807 2.7449 -0.9969 C.2 1 noname -0.0521 19 C15 1.7343 4.2610 0.3330 C.3 1 noname 0.0683 20 N3 7.0650 -4.1491 3.9384 N.1 1 noname -0.1677 21 C16 0.0275 -3.0346 -2.3510 C.3 1 noname -0.0374 22 C17 -2.2367 -1.6147 -2.3606 C.3 1 noname -0.0374 23 O3 3.1445 4.2722 0.1669 O.3 1 noname -0.3915 24 C18 -1.1862 -2.4640 -3.1488 C.3 1 noname -0.0418 25 C19 -1.8975 -3.6043 -3.8800 C.3 1 noname -0.0624 26 H1 1.1377 -1.4313 1.0181 H 1 noname 0.1375 27 H2 2.0979 -3.5267 1.3554 H 1 noname 0.0653 28 H3 2.3825 1.9797 1.6222 H 1 noname 0.0643 29 H4 4.0197 -5.1819 2.2534 H 1 noname 0.0659 30 H5 -0.9669 1.3538 -2.1064 H 1 noname 0.0640 31 H6 1.4279 -1.5511 -1.6791 H 1 noname 0.0434 32 H7 0.6514 -2.6275 -0.3364 H 1 noname 0.0434 33 H8 -1.9518 -2.0103 -0.2593 H 1 noname 0.0434 34 H9 -2.2222 -0.2021 -0.7304 H 1 noname 0.0434 35 H10 -0.0458 3.6094 -1.5749 H 1 noname 0.0626 36 H11 1.3316 4.9323 -0.4256 H 1 noname 0.0614 37 H12 1.5491 4.4583 1.3889 H 1 noname 0.0614 38 H13 0.8362 -3.1447 -3.0735 H 1 noname 0.0282 39 H14 -0.3485 -3.9071 -1.8166 H 1 noname 0.0282 40 H15 -3.0905 -2.2735 -2.2023 H 1 noname 0.0282 41 H16 -2.3578 -0.6926 -2.9292 H 1 noname 0.0282 42 H17 3.5682 4.2755 1.0283 H 1 noname 0.2105 43 H18 -0.7376 -1.7588 -3.8485 H 1 noname 0.0301 44 H19 -2.3263 -4.2918 -3.1509 H 1 noname 0.0233 45 H20 -2.6916 -3.1958 -4.5050 H 1 noname 0.0233 46 H21 -1.1813 -4.1378 -4.5050 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 11 2 16 12 16 1 17 12 17 1 18 13 18 2 19 14 19 1 20 14 18 1 21 15 20 3 22 16 21 1 23 17 22 1 24 19 23 1 25 21 24 1 26 22 24 1 27 24 25 1 28 3 26 1 29 7 27 1 30 9 28 1 31 11 29 1 32 13 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1