@MOLECULE DB02084 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 11.6599 6.2437 -5.4502 O.2 1 noname -0.2533 2 C1 10.6699 6.0124 -4.7227 C.2 1 noname 0.1385 3 O2 10.5333 6.7307 -3.5721 O.3 1 noname -0.2169 4 C2 9.7094 4.9443 -5.1241 C.3 1 noname 0.0696 5 C3 9.6645 3.7742 -4.1956 C.2 1 noname -0.0735 6 C4 8.2858 5.5482 -5.2741 C.3 1 noname 0.0014 7 C5 9.8942 3.9214 -2.8135 C.2 1 noname -0.0348 8 C6 9.4029 2.4527 -4.6405 C.2 1 noname -0.0270 9 C7 8.0984 6.6528 -6.2272 C.2 1 noname -0.0703 10 C8 9.7279 2.9125 -1.8387 C.2 1 noname -0.0485 11 C9 9.1764 1.3846 -3.7320 C.2 1 noname -0.0390 12 O3 6.9865 7.2189 -6.2954 O.2 1 noname -0.4812 13 O4 9.0887 7.0855 -7.0419 O.3 1 noname -0.4812 14 C10 9.1582 1.7035 -2.3412 C.2 1 noname 0.0042 15 C11 10.1564 3.1404 -0.4744 C.2 1 noname -0.0133 16 C12 8.9553 0.0741 -4.2181 C.2 1 noname -0.0243 17 O5 8.5188 0.8550 -1.5067 O.3 1 noname -0.8373 18 C13 10.4538 2.0403 0.4341 C.2 1 noname 0.0081 19 C14 10.3208 4.4805 0.0287 C.2 1 noname -0.0424 20 N1 9.0513 -1.0402 -3.4440 N.2 1 noname -0.2276 21 N2 8.6258 -0.2730 -5.4831 N.3 1 noname -0.0277 22 O6 10.4615 0.7250 0.0652 O.3 1 noname -0.2744 23 C15 10.7771 2.2692 1.8088 C.2 1 noname -0.0284 24 C16 10.6903 4.7033 1.3725 C.2 1 noname -0.0700 25 C17 8.7293 -2.0884 -4.1903 C.2 1 noname 0.0085 26 C18 8.4625 -1.5964 -5.4762 C.2 1 noname -0.0553 27 C19 11.6380 0.3506 -0.6273 C.3 1 noname 0.0423 28 C20 10.8905 3.6066 2.2488 C.2 1 noname -0.0550 29 C21 8.6049 -3.4515 -3.7995 C.2 1 noname -0.0032 30 C22 8.0304 -2.4653 -6.4910 C.2 1 noname -0.0135 31 C23 8.1325 -4.3162 -4.8250 C.2 1 noname -0.0213 32 C24 7.8404 -3.8501 -6.1595 C.2 1 noname -0.0130 33 C25 7.3663 -4.7338 -7.1552 C.2 1 noname -0.0746 34 N3 7.2051 -5.9895 -6.9708 N.2 1 noname -0.2743 35 N4 7.0834 -4.3560 -8.3942 N.3 1 noname -0.1372 36 H1 10.4450 6.1300 -2.8284 H 1 noname 0.2213 37 H2 10.1109 4.5476 -6.0565 H 1 noname 0.0455 38 H3 7.6611 4.7506 -5.6763 H 1 noname 0.0263 39 H4 8.0450 5.9951 -4.3095 H 1 noname 0.0263 40 H5 10.2294 4.8997 -2.4688 H 1 noname 0.0631 41 H6 9.3752 2.2522 -5.7115 H 1 noname 0.0632 42 H7 10.1627 5.3422 -0.6197 H 1 noname 0.0630 43 H8 8.5217 0.3387 -6.2800 H 1 noname 0.1543 44 H9 10.9332 1.4446 2.5043 H 1 noname 0.0650 45 H10 10.8212 5.7233 1.7338 H 1 noname 0.0622 46 H11 12.4190 0.1020 0.0913 H 1 noname 0.0535 47 H12 11.4306 -0.5174 -1.2532 H 1 noname 0.0535 48 H13 11.9704 1.1787 -1.2532 H 1 noname 0.0535 49 H14 11.1391 3.7975 3.2927 H 1 noname 0.0623 50 H15 8.8510 -3.8040 -2.7978 H 1 noname 0.0646 51 H16 7.8500 -2.0807 -7.4948 H 1 noname 0.0650 52 H17 7.9899 -5.3688 -4.5806 H 1 noname 0.0630 53 H18 7.1802 -6.1838 -5.9800 H 1 noname 0.1888 54 H19 6.1229 -4.2122 -8.6714 H 1 noname 0.1257 55 H20 7.8284 -4.2122 -9.0609 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 10 15 1 15 11 16 1 16 11 14 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 18 22 1 23 18 23 1 24 19 24 2 25 20 25 1 26 21 26 1 27 22 27 1 28 23 28 2 29 24 28 1 30 25 29 1 31 25 26 2 32 26 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 1 39 3 36 1 40 4 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 19 42 1 46 21 43 1 47 23 44 1 48 24 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 34 53 1 57 35 54 1 58 35 55 1 @SUBSTRUCTURE 1 noname 1