@MOLECULE 125410 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 2.9309 -1.7315 6.6186 F 1 noname -0.1465 2 C1 2.5250 -1.9240 5.3976 C.2 1 noname 0.0783 3 C2 1.9237 -3.1436 4.9805 C.2 1 noname 0.0787 4 C3 2.6534 -0.9199 4.3795 C.2 1 noname 0.0228 5 O1 1.7696 -4.1357 5.8830 O.3 1 noname -0.2346 6 N1 1.4931 -3.3481 3.6881 N.2 1 noname -0.2146 7 C4 2.2075 -1.1197 3.0220 C.2 1 noname 0.0044 8 C5 2.9210 -4.9666 5.8743 C.3 1 noname 0.0441 9 C6 1.6222 -2.3786 2.7268 C.2 1 noname 0.0025 10 N2 2.3457 -0.1224 2.0512 N.3 1 noname 0.0158 11 C7 2.1531 0.2831 0.7297 C.2 1 noname 0.0649 12 N3 2.6535 1.5760 0.6836 N.2 1 noname -0.2396 13 C8 1.6096 -0.2477 -0.5230 C.2 1 noname 0.0062 14 C9 2.7093 2.4288 -0.4107 C.2 1 noname 0.0282 15 C10 1.0183 -1.5193 -0.8862 C.2 1 noname 0.0827 16 C11 1.6532 0.6328 -1.6387 C.2 1 noname -0.0023 17 C12 3.2730 3.7879 -0.3349 C.2 1 noname 0.0042 18 C13 2.1758 1.9254 -1.6210 C.2 1 noname -0.0321 19 N4 0.5744 -1.7757 -2.1641 N.2 1 noname -0.2177 20 N5 0.8749 -2.5220 0.0241 N.2 1 noname -0.2391 21 C14 3.2035 4.5271 0.8909 C.2 1 noname 0.0219 22 C15 3.9259 4.4938 -1.4214 C.2 1 noname -0.0162 23 C16 0.0168 -2.9591 -2.5176 C.2 1 noname 0.0963 24 C17 0.3182 -3.7262 -0.2928 C.2 1 noname 0.0686 25 N6 3.7315 5.8026 0.9782 N.2 1 noname -0.2468 26 C18 4.4803 5.8117 -1.3402 C.2 1 noname -0.0189 27 N7 -0.1050 -3.9218 -1.5732 N.2 1 noname -0.2279 28 N8 -0.4042 -3.1715 -3.7719 N.3 1 noname -0.0772 29 C19 0.1798 -4.7764 0.7120 C.3 1 noname 0.0696 30 C20 4.3505 6.4437 -0.0729 C.2 1 noname 0.0038 31 H1 3.1083 0.0335 4.6483 H 1 noname 0.0672 32 H2 3.2208 -5.1829 6.8997 H 1 noname 0.0535 33 H3 2.6923 -5.8991 5.3582 H 1 noname 0.0535 34 H4 3.7339 -4.4557 5.3582 H 1 noname 0.0535 35 H5 1.2585 -2.6092 1.7254 H 1 noname 0.0857 36 H6 2.7834 0.6605 2.5155 H 1 noname 0.1358 37 H7 1.2507 0.2868 -2.5907 H 1 noname 0.0632 38 H8 2.1674 2.5268 -2.5301 H 1 noname 0.0645 39 H9 2.7361 4.1075 1.7817 H 1 noname 0.0846 40 H10 4.0072 3.9891 -2.3842 H 1 noname 0.0630 41 H11 4.9672 6.2999 -2.1844 H 1 noname 0.0638 42 H12 -1.3921 -3.2515 -3.9662 H 1 noname 0.1273 43 H13 0.2663 -3.2515 -4.5229 H 1 noname 0.1273 44 H14 0.2378 -4.3366 1.7076 H 1 noname 0.0312 45 H15 -0.7833 -5.2720 0.5892 H 1 noname 0.0312 46 H16 0.9814 -5.5047 0.5892 H 1 noname 0.0312 47 H17 4.7368 7.4486 0.0977 H 1 noname 0.0839 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 17 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 2 33 26 30 1 34 4 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 26 41 1 45 28 42 1 46 28 43 1 47 29 44 1 48 29 45 1 49 29 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1