@MOLECULE DB00812 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.6483 2.0542 -2.0660 O.2 1 noname -0.2617 2 C1 0.7789 1.0716 -1.3045 C.2 1 noname 0.1629 3 N1 -0.2384 0.3917 -0.5065 N.3 1 noname -0.0925 4 C2 2.0339 0.2849 -0.9764 C.3 1 noname 0.1099 5 N2 0.3834 0.2885 0.7461 N.3 1 noname -0.0925 6 C3 -1.4562 -0.0269 -0.8772 C.2 1 noname -0.0116 7 C4 1.7656 -0.1304 0.4675 C.2 1 noname 0.1629 8 C5 2.1006 -0.9613 -1.8616 C.3 1 noname -0.0335 9 C6 -0.1663 0.5225 1.9456 C.2 1 noname -0.0116 10 C7 -2.2833 -0.6605 0.0429 C.2 1 noname -0.0236 11 C8 -1.8923 0.1725 -2.1819 C.2 1 noname -0.0236 12 O2 2.5541 -0.7054 1.2485 O.2 1 noname -0.2617 13 C9 3.3662 -1.7547 -1.5307 C.3 1 noname -0.0523 14 C10 0.5939 0.3730 3.0996 C.2 1 noname -0.0236 15 C11 -1.4968 0.9148 2.0357 C.2 1 noname -0.0236 16 C12 -3.5465 -1.0947 -0.3417 C.2 1 noname -0.0507 17 C13 -3.1555 -0.2617 -2.5665 C.2 1 noname -0.0507 18 C14 3.4329 -3.0009 -2.4159 C.3 1 noname -0.0561 19 C15 0.0237 0.6158 4.3438 C.2 1 noname -0.0507 20 C16 -2.0670 1.1575 3.2799 C.2 1 noname -0.0507 21 C17 -3.9826 -0.8953 -1.6464 C.2 1 noname -0.0546 22 C18 4.6986 -3.7944 -2.0850 C.3 1 noname -0.0654 23 C19 -1.3068 1.0080 4.4340 C.2 1 noname -0.0546 24 H1 2.9598 0.8409 -1.1231 H 1 noname 0.0495 25 H2 1.2540 -1.5896 -1.5847 H 1 noname 0.0279 26 H3 2.2074 -0.6124 -2.8887 H 1 noname 0.0279 27 H4 -1.9413 -0.8168 1.0660 H 1 noname 0.0639 28 H5 -1.2437 0.6693 -2.9034 H 1 noname 0.0639 29 H6 4.2128 -1.1265 -1.8076 H 1 noname 0.0267 30 H7 3.2594 -2.1037 -0.5036 H 1 noname 0.0267 31 H8 1.6372 0.0654 3.0289 H 1 noname 0.0639 32 H9 -2.0929 1.0320 1.1308 H 1 noname 0.0639 33 H10 -4.1951 -1.5915 0.3798 H 1 noname 0.0623 34 H11 -3.4975 -0.1054 -3.5896 H 1 noname 0.0623 35 H12 2.5863 -3.6292 -2.1390 H 1 noname 0.0264 36 H13 3.5397 -2.6520 -3.4430 H 1 noname 0.0264 37 H14 0.6198 0.4985 5.2488 H 1 noname 0.0623 38 H15 -3.1103 1.4651 3.3506 H 1 noname 0.0623 39 H16 -4.9732 -1.2358 -1.9479 H 1 noname 0.0622 40 H17 4.8109 -3.8647 -1.0031 H 1 noname 0.0230 41 H18 4.6206 -4.7959 -2.5081 H 1 noname 0.0230 42 H19 5.5660 -3.2877 -2.5081 H 1 noname 0.0230 43 H20 -1.7540 1.1984 5.4096 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 2 11 6 11 1 12 7 12 2 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 2 18 13 18 1 19 14 19 1 20 15 20 2 21 16 21 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 23 1 26 4 24 1 27 8 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1