@MOLECULE DB01568 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.1031 1.8086 -1.4444 O.3 1 noname -0.2579 2 C1 2.4028 1.5149 -0.1432 C.2 1 noname 0.0341 3 C2 1.6778 0.5496 -2.0569 C.3 1 noname 0.1043 4 C3 2.9797 2.3571 0.8398 C.2 1 noname 0.0284 5 C4 2.1356 0.1773 0.1510 C.2 1 noname -0.0062 6 C5 1.3596 -0.4782 -0.9079 C.3 1 noname 0.0379 7 C6 2.6724 -0.0078 -3.1458 C.3 1 noname 0.0998 8 O2 3.1449 3.6771 0.6102 O.3 1 noname -0.2669 9 C7 3.3830 1.7716 2.0831 C.2 1 noname -0.0200 10 C8 2.6696 -0.4616 1.3133 C.2 1 noname -0.0485 11 C9 1.8709 -1.9668 -1.0812 C.3 1 noname 0.0112 12 C10 -0.1662 -0.4867 -0.5381 C.3 1 noname -0.0212 13 O3 3.5415 0.9982 -3.6487 O.3 1 noname -0.3861 14 C11 3.4977 -1.1285 -2.7064 C.2 1 noname -0.0650 15 C12 4.4182 3.8995 0.0223 C.3 1 noname 0.0424 16 C13 3.2662 0.3717 2.3047 C.2 1 noname -0.0558 17 C14 2.6400 -1.9497 1.4071 C.3 1 noname -0.0051 18 C15 3.1587 -2.0257 -1.7578 C.2 1 noname -0.0718 19 C16 1.7429 -2.6877 0.3177 C.3 1 noname 0.0555 20 C17 -0.5279 -1.4828 0.6224 C.3 1 noname 0.0345 21 N1 0.2606 -2.7719 0.6613 N.4 1 noname -0.1911 22 O4 0.1300 -3.2580 1.9152 O.3 1 noname -0.2846 23 C18 -0.4341 -3.8356 -0.1017 C.3 1 noname 0.0226 24 H1 0.7759 0.8167 -2.6076 H 1 noname 0.0649 25 H2 2.0936 -0.3738 -3.9938 H 1 noname 0.0673 26 H3 3.7861 2.4029 2.8750 H 1 noname 0.0651 27 H4 1.3326 -2.5549 -1.8244 H 1 noname 0.0377 28 H5 -0.3855 0.5100 -0.1553 H 1 noname 0.0295 29 H6 -0.6849 -0.8572 -1.4223 H 1 noname 0.0295 30 H7 3.9465 1.4670 -2.9154 H 1 noname 0.2110 31 H8 4.4812 -1.3174 -3.1366 H 1 noname 0.0600 32 H9 5.1632 4.0297 0.8073 H 1 noname 0.0535 33 H10 4.6876 3.0431 -0.5958 H 1 noname 0.0535 34 H11 4.3813 4.7965 -0.5958 H 1 noname 0.0535 35 H12 3.6340 -0.0626 3.2343 H 1 noname 0.0626 36 H13 3.6713 -2.2491 1.2202 H 1 noname 0.0337 37 H14 2.1825 -2.1466 2.3767 H 1 noname 0.0337 38 H15 3.9114 -2.7841 -1.5421 H 1 noname 0.0577 39 H16 2.0870 -3.7216 0.2919 H 1 noname 0.0551 40 H17 -0.2673 -0.9740 1.5504 H 1 noname 0.0505 41 H18 -1.5564 -1.7961 0.4429 H 1 noname 0.0505 42 H19 -0.8938 -4.5393 0.5922 H 1 noname 0.0468 43 H20 -1.2049 -3.3882 -0.7293 H 1 noname 0.0468 44 H21 0.2853 -4.3615 -0.7293 H 1 noname 0.0468 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 18 2 23 19 17 1 24 19 21 1 25 20 21 1 26 21 22 1 27 21 23 1 28 3 24 1 29 7 25 1 30 9 26 1 31 11 27 1 32 12 28 1 33 12 29 1 34 13 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 15 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 23 42 1 47 23 43 1 48 23 44 1 @SUBSTRUCTURE 1 noname 1