@MOLECULE 50430370 42 45 1 SMALL USER_CHARGES @ATOM 1 F1 2.2127 7.2398 -0.6879 F 1 noname -0.1664 2 C1 2.5548 6.0179 -0.4006 C.2 1 noname 0.0166 3 C2 3.0703 5.7175 0.8549 C.2 1 noname -0.0093 4 C3 2.4049 5.0129 -1.3490 C.2 1 noname -0.0093 5 C4 3.4358 4.4121 1.1619 C.2 1 noname -0.0454 6 C5 2.7705 3.7075 -1.0420 C.2 1 noname -0.0454 7 C6 3.2859 3.4070 0.2135 C.2 1 noname -0.0583 8 C7 3.6699 2.0358 0.5359 C.3 1 noname 0.0176 9 C8 3.4054 1.1347 -0.6719 C.3 1 noname 0.0621 10 N1 4.1902 1.6052 -1.8121 N.3 1 noname -0.3215 11 C9 3.7894 -0.2365 -0.3494 C.2 1 noname -0.0068 12 N2 5.0544 -0.6871 -0.5873 N.2 1 noname -0.2175 13 N3 2.8912 -1.1101 0.2010 N.3 1 noname 0.0425 14 C10 5.4281 -1.9576 -0.2514 C.2 1 noname 0.0444 15 C11 3.1889 -2.4069 0.5358 C.2 1 noname 0.0512 16 C12 4.4983 -2.8941 0.3256 C.2 1 noname 0.0335 17 C13 6.7762 -2.3041 -0.5031 C.2 1 noname -0.0003 18 O1 2.3097 -3.1505 1.0222 O.2 1 noname -0.2887 19 C14 4.8872 -4.2445 0.5606 C.2 1 noname 0.0134 20 C15 7.1512 -3.6417 -0.2488 C.2 1 noname -0.0129 21 C16 6.2225 -4.6387 0.1994 C.2 1 noname -0.0208 22 C17 6.6052 -6.0176 0.0104 C.2 1 noname 0.0099 23 C18 7.8819 -6.5933 0.0153 C.2 1 noname 0.0275 24 C19 5.7849 -7.0700 -0.4117 C.2 1 noname -0.0740 25 N4 7.7851 -7.8725 -0.3941 N.2 1 noname -0.2990 26 N5 6.5519 -8.1517 -0.6413 N.3 1 noname -0.0307 27 H1 3.1878 6.5056 1.5986 H 1 noname 0.0653 28 H2 2.0007 5.2485 -2.3335 H 1 noname 0.0653 29 H3 3.8400 4.1765 2.1464 H 1 noname 0.0626 30 H4 2.6530 2.9193 -1.7857 H 1 noname 0.0626 31 H5 4.7471 2.0572 0.7011 H 1 noname 0.0336 32 H6 3.0020 1.7179 1.3364 H 1 noname 0.0336 33 H7 2.3537 1.1343 -0.9582 H 1 noname 0.0544 34 H8 3.7408 1.7677 -2.7019 H 1 noname 0.1191 35 H9 5.1818 1.7677 -1.7101 H 1 noname 0.1191 36 H10 1.9525 -0.7780 0.3703 H 1 noname 0.1387 37 H11 7.4937 -1.5733 -0.8762 H 1 noname 0.0645 38 H12 4.1861 -4.9527 1.0022 H 1 noname 0.0638 39 H13 8.1951 -3.9144 -0.4041 H 1 noname 0.0629 40 H14 8.8188 -6.1134 0.2980 H 1 noname 0.0863 41 H15 4.7030 -7.0501 -0.5430 H 1 noname 0.0813 42 H16 6.2412 -9.0587 -0.9591 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 9 8 1 10 9 10 1 11 9 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 16 1 20 16 19 1 21 17 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 24 26 1 29 25 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 13 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 23 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1