@MOLECULE DB04578 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 -0.0441 2.5963 6.2418 F 1 noname -0.1642 2 C1 -0.9923 3.4665 6.0515 C.2 1 noname 0.0273 3 C2 -1.2865 3.9039 4.7653 C.2 1 noname -0.0017 4 C3 -1.7113 3.9590 7.1344 C.2 1 noname -0.0074 5 C4 -2.2996 4.8336 4.5620 C.2 1 noname -0.0403 6 C5 -0.5313 3.3866 3.6279 C.3 1 noname -0.0092 7 C6 -2.7244 4.8887 6.9311 C.2 1 noname -0.0451 8 C7 -3.0185 5.3260 5.6449 C.2 1 noname -0.0629 9 C8 -1.0507 4.0250 2.3381 C.3 1 noname 0.0164 10 N1 -0.8873 5.4760 2.4123 N.3 1 noname -0.3269 11 C9 -0.2593 3.4830 1.1461 C.3 1 noname 0.0369 12 C10 -0.7550 4.0922 -0.0847 C.2 1 noname 0.0474 13 O1 -1.6910 4.9194 -0.0397 O.2 1 noname -0.2937 14 N2 -0.2065 3.7645 -1.2626 N.3 1 noname -0.0580 15 C11 1.2320 3.3595 -1.3627 C.3 1 noname 0.0947 16 C12 -1.0102 3.7900 -2.5270 C.3 1 noname 0.0320 17 C13 2.0906 4.4077 -2.1122 C.2 1 noname 0.0416 18 C14 1.3812 1.9520 -2.0186 C.3 1 noname -0.0029 19 C15 -0.7349 2.5969 -3.3669 C.2 1 noname -0.0430 20 O2 2.1774 5.5745 -1.6722 O.2 1 noname -0.2922 21 N3 2.7406 4.0640 -3.2324 N.3 1 noname -0.0850 22 C16 0.3725 1.6890 -3.0836 C.2 1 noname -0.0449 23 C17 -1.5971 2.3725 -4.4823 C.2 1 noname -0.0512 24 C18 0.5829 0.5211 -3.8805 C.2 1 noname -0.0539 25 C19 -1.3581 1.2140 -5.2781 C.2 1 noname -0.0588 26 C20 -0.2961 0.3103 -4.9822 C.2 1 noname -0.0595 27 H1 -1.4807 3.6160 8.1430 H 1 noname 0.0653 28 H2 -2.5302 5.1765 3.5534 H 1 noname 0.0626 29 H3 0.4954 3.7234 3.7716 H 1 noname 0.0333 30 H4 -0.7536 2.3206 3.5803 H 1 noname 0.0333 31 H5 -3.2882 5.2749 7.7803 H 1 noname 0.0623 32 H6 -3.8130 6.0551 5.4855 H 1 noname 0.0622 33 H7 -2.1158 3.8296 2.2138 H 1 noname 0.0470 34 H8 0.0384 5.8792 2.4380 H 1 noname 0.1187 35 H9 -1.7000 6.0750 2.4380 H 1 noname 0.1187 36 H10 0.7713 3.8211 1.2540 H 1 noname 0.0377 37 H11 -0.4777 2.4184 1.0627 H 1 noname 0.0377 38 H12 1.5734 3.3234 -0.3282 H 1 noname 0.0572 39 H13 -2.0568 3.7188 -2.2310 H 1 noname 0.0486 40 H14 -0.6627 4.6509 -3.0982 H 1 noname 0.0486 41 H15 2.3434 1.9430 -2.5306 H 1 noname 0.0337 42 H16 1.1708 1.2177 -1.2409 H 1 noname 0.0337 43 H17 2.2290 3.9345 -4.0936 H 1 noname 0.1271 44 H18 3.7421 3.9345 -3.2157 H 1 noname 0.1271 45 H19 -2.4088 3.0608 -4.7179 H 1 noname 0.0626 46 H20 1.3843 -0.1829 -3.6563 H 1 noname 0.0625 47 H21 -2.0032 1.0144 -6.1337 H 1 noname 0.0622 48 H22 -0.1523 -0.5653 -5.6152 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 1 23 19 23 1 24 19 22 2 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 18 42 1 45 21 43 1 46 21 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1