@MOLECULE 50314051 50 54 1 SMALL USER_CHARGES @ATOM 1 F1 -7.4389 4.3465 5.9318 F 1 noname -0.1661 2 C1 -8.2228 4.6787 4.8573 C.3 1 noname 0.4161 3 F2 -9.1420 3.6855 4.6377 F 1 noname -0.1661 4 F3 -8.8754 5.8567 5.1145 F 1 noname -0.1661 5 C2 -7.3838 4.8358 3.6728 C.2 1 noname 0.0063 6 C3 -6.6212 3.7677 3.2147 C.2 1 noname 0.0211 7 C4 -7.3476 6.0533 3.0032 C.2 1 noname -0.0049 8 C5 -5.8224 3.9173 2.0870 C.2 1 noname -0.0007 9 C6 -6.5488 6.2029 1.8755 C.2 1 noname -0.0358 10 C7 -5.0598 2.8492 1.6289 C.2 1 noname 0.0856 11 C8 -5.7862 5.1348 1.4174 C.2 1 noname -0.0100 12 O1 -5.0924 1.7543 2.2310 O.2 1 noname -0.2775 13 N1 -4.2898 2.9934 0.5418 N.3 1 noname -0.1387 14 C9 -3.5546 1.9638 0.1001 C.2 1 noname -0.0142 15 C10 -3.0469 0.9726 0.9825 C.2 1 noname -0.0132 16 C11 -3.2387 1.8027 -1.2824 C.2 1 noname -0.0302 17 C12 -2.2886 -0.1611 0.4968 C.2 1 noname -0.0238 18 C13 -2.4783 0.7237 -1.8298 C.2 1 noname -0.0464 19 C14 -1.8203 -1.1629 1.4172 C.2 1 noname -0.0284 20 C15 -2.0210 -0.2693 -0.9201 C.2 1 noname -0.0386 21 N2 -2.5469 -1.4663 2.5547 N.3 1 noname -0.0611 22 C16 -0.5903 -1.8791 1.1957 C.2 1 noname 0.0019 23 N3 -3.6713 -0.9823 2.9855 N.2 1 noname -0.3102 24 C17 -2.1219 -2.3989 3.4332 C.2 1 noname 0.0360 25 C18 -0.1872 -2.8627 2.1284 C.2 1 noname 0.0415 26 C19 -4.0087 -1.5545 4.1579 C.2 1 noname 0.0471 27 N4 -0.9725 -3.0892 3.2220 N.2 1 noname -0.2217 28 C20 -3.0084 -2.4919 4.4795 C.2 1 noname 0.0562 29 C21 -5.1820 -1.2351 4.8954 C.2 1 noname -0.0082 30 C22 -5.7069 0.1050 4.8226 C.2 1 noname 0.0033 31 C23 -5.7909 -2.2734 5.6866 C.2 1 noname 0.0033 32 C24 -6.8655 0.3951 5.5898 C.2 1 noname 0.0064 33 C25 -6.9418 -1.9491 6.4392 C.2 1 noname 0.0064 34 N5 -7.3831 -0.6479 6.3329 N.2 1 noname -0.2425 35 H1 -6.6496 2.8130 3.7397 H 1 noname 0.0636 36 H2 -7.9456 6.8909 3.3625 H 1 noname 0.0628 37 H3 -6.5204 7.1577 1.3505 H 1 noname 0.0623 38 H4 -5.1598 5.2521 0.5331 H 1 noname 0.0630 39 H5 -4.2635 3.8781 0.0552 H 1 noname 0.1374 40 H6 -3.2423 1.0837 2.0490 H 1 noname 0.0646 41 H7 -3.6062 2.5618 -1.9729 H 1 noname 0.0639 42 H8 -2.2568 0.6607 -2.8952 H 1 noname 0.0623 43 H9 -1.4617 -1.1190 -1.3115 H 1 noname 0.0629 44 H10 0.0335 -1.6774 0.3249 H 1 noname 0.0659 45 H11 0.7262 -3.4445 2.0049 H 1 noname 0.0840 46 H12 -2.9361 -3.1462 5.3482 H 1 noname 0.0683 47 H13 -5.2421 0.8748 4.2066 H 1 noname 0.0645 48 H14 -5.3881 -3.2858 5.7153 H 1 noname 0.0645 49 H15 -7.3378 1.3773 5.6076 H 1 noname 0.0839 50 H16 -7.4638 -2.6678 7.0710 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 1 23 19 22 2 24 21 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 1 29 24 28 2 30 25 27 2 31 26 29 1 32 26 28 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 6 35 1 40 7 36 1 41 9 37 1 42 11 38 1 43 13 39 1 44 15 40 1 45 16 41 1 46 18 42 1 47 20 43 1 48 22 44 1 49 25 45 1 50 28 46 1 51 30 47 1 52 31 48 1 53 32 49 1 54 33 50 1 @SUBSTRUCTURE 1 noname 1