@MOLECULE DB01139 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 2.1951 -0.1375 1.9048 S.3 1 noname -0.1351 2 C1 1.5050 0.3151 0.2607 C.3 1 noname 0.0924 3 C2 2.1598 -1.9912 1.9072 C.3 1 noname 0.0204 4 N1 0.4570 -0.5753 -0.0426 N.3 1 noname 0.0612 5 C3 0.4587 1.4383 0.0759 C.3 1 noname 0.1141 6 C4 1.2002 -2.5649 0.9637 C.2 1 noname 0.0250 7 C5 0.4204 -1.9003 0.0884 C.2 1 noname 0.0381 8 C6 -0.5929 0.3455 -0.2123 C.2 1 noname 0.0862 9 N2 0.0517 2.2333 1.2395 N.3 1 noname -0.0672 10 C7 1.0759 -3.9895 0.9711 C.3 1 noname 0.0803 11 C8 -0.4376 -2.6105 -0.6920 C.2 1 noname 0.1021 12 O1 -1.8141 0.2999 -0.4752 O.2 1 noname -0.2823 13 C9 0.8614 3.4536 1.3874 C.2 1 noname 0.0462 14 O2 1.9980 -4.5498 0.0480 O.3 1 noname -0.2047 15 O3 -0.7426 -2.1896 -1.8288 O.2 1 noname -0.2528 16 O4 -0.9600 -3.7700 -0.2389 O.3 1 noname -0.2141 17 O5 1.7934 3.7790 0.6206 O.2 1 noname -0.2925 18 C10 0.4188 4.2663 2.5911 C.3 1 noname 0.0720 19 C11 2.0601 -5.8884 -0.1157 C.2 1 noname 0.1396 20 S2 1.5493 5.7075 2.5851 S.3 1 noname -0.1103 21 O6 2.8718 -6.3817 -0.9283 O.2 1 noname -0.2550 22 C12 1.1792 -6.7599 0.6564 C.3 1 noname 0.0220 23 C13 1.1186 6.7193 3.9494 C.2 1 noname -0.0083 24 C14 1.8766 7.9227 4.1523 C.2 1 noname -0.0050 25 C15 0.0367 6.3238 4.8139 C.2 1 noname -0.0050 26 C16 1.5167 8.7361 5.2647 C.2 1 noname 0.0036 27 C17 -0.2793 7.1669 5.9032 C.2 1 noname 0.0036 28 N3 0.4676 8.3197 6.0743 N.2 1 noname -0.2534 29 H1 2.3404 0.4458 -0.4271 H 1 noname 0.0615 30 H2 3.0993 -2.3839 1.5184 H 1 noname 0.0429 31 H3 1.7675 -2.3567 2.8563 H 1 noname 0.0429 32 H4 0.7057 2.2893 -0.5589 H 1 noname 0.0592 33 H5 -0.6972 1.9715 1.8646 H 1 noname 0.1319 34 H6 1.3798 -4.3289 1.9613 H 1 noname 0.0622 35 H7 0.0789 -4.2225 0.5973 H 1 noname 0.0622 36 H8 -0.9590 -3.7678 0.7211 H 1 noname 0.2217 37 H9 -0.6011 4.5764 2.3638 H 1 noname 0.0479 38 H10 0.6149 3.6270 3.4519 H 1 noname 0.0479 39 H11 1.3464 -6.5946 1.7207 H 1 noname 0.0336 40 H12 0.1409 -6.5353 0.4124 H 1 noname 0.0336 41 H13 1.3928 -7.8006 0.4124 H 1 noname 0.0336 42 H14 2.6927 8.2074 3.4883 H 1 noname 0.0650 43 H15 -0.5299 5.4076 4.6477 H 1 noname 0.0650 44 H16 2.0378 9.6657 5.4936 H 1 noname 0.0839 45 H17 -1.0848 6.9321 6.5989 H 1 noname 0.0839 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 5 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 16 36 1 39 18 37 1 40 18 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1