@MOLECULE 116023 60 62 1 SMALL USER_CHARGES @ATOM 1 F1 3.1537 2.4540 1.0834 F 1 noname -0.1548 2 C1 2.2129 1.8113 0.4552 C.2 1 noname 0.0795 3 C2 1.3429 2.4682 -0.4646 C.2 1 noname 0.0913 4 C3 2.0012 0.4214 0.6509 C.2 1 noname 0.0265 5 C4 0.2941 1.7906 -1.1755 C.2 1 noname 0.0795 6 C5 1.5181 3.8296 -0.6838 C.2 1 noname 0.0471 7 C6 0.9732 -0.3318 -0.0218 C.2 1 noname 0.0121 8 F2 -0.4740 2.4345 -2.0050 F 1 noname -0.1548 9 C7 0.1168 0.3909 -0.9478 C.2 1 noname 0.0265 10 O1 1.9670 4.5568 0.2284 O.2 1 noname -0.2880 11 N1 1.2058 4.3624 -1.8730 N.3 1 noname -0.0635 12 C8 0.7874 -1.7725 0.2099 C.2 1 noname 0.0478 13 C9 1.3835 5.7434 -2.0954 C.3 1 noname 0.0186 14 C10 0.6994 3.5421 -2.9020 C.3 1 noname -0.0054 15 N2 -0.2188 -2.4133 -0.4747 N.2 1 noname -0.2213 16 C11 1.5888 -2.5745 1.1097 C.2 1 noname 0.0415 17 C12 0.1045 6.4904 -1.7121 C.3 1 noname 0.0109 18 C13 -0.4819 -3.7490 -0.3374 C.2 1 noname 0.0456 19 C14 2.5815 -2.1521 1.8394 C.1 1 noname -0.0100 20 C15 1.2989 -3.9462 1.2346 C.2 1 noname 0.0371 21 N3 0.2887 7.9223 -1.9426 N.3 1 noname -0.3080 22 N4 0.2821 -4.4916 0.5153 N.2 1 noname -0.2300 23 C16 3.4597 -1.6095 2.4478 C.1 1 noname -0.0269 24 C17 2.0883 -4.7816 2.1347 C.3 1 noname 0.0467 25 C18 -0.9335 8.6361 -1.5764 C.3 1 noname -0.0136 26 C19 1.4001 8.4083 -1.1264 C.3 1 noname -0.0136 27 C20 4.3809 -0.9351 3.0656 C.2 1 noname -0.0258 28 C21 1.1727 -5.3942 3.1965 C.3 1 noname -0.0597 29 C22 4.1029 -0.3622 4.3415 C.2 1 noname 0.0129 30 C23 5.6999 -0.8438 2.5231 C.2 1 noname -0.0243 31 N5 5.1607 0.2211 4.9971 N.2 1 noname -0.2633 32 C24 6.7709 -0.2324 3.2281 C.2 1 noname -0.0315 33 C25 6.4403 0.2961 4.5024 C.2 1 noname 0.0173 34 N6 7.3954 0.8805 5.2386 N.3 1 noname -0.1209 35 H1 2.6596 -0.0923 1.3515 H 1 noname 0.0660 36 H2 -0.6771 -0.1291 -1.4840 H 1 noname 0.0660 37 H3 2.1732 6.0469 -1.4081 H 1 noname 0.0449 38 H4 1.5277 5.8462 -3.1709 H 1 noname 0.0449 39 H5 0.8329 2.4948 -2.6307 H 1 noname 0.0399 40 H6 -0.3616 3.7486 -3.0424 H 1 noname 0.0399 41 H7 1.2355 3.7486 -3.8283 H 1 noname 0.0399 42 H8 -0.6797 6.1741 -2.3999 H 1 noname 0.0443 43 H9 -0.0342 6.3748 -0.6371 H 1 noname 0.0443 44 H10 -1.2902 -4.2157 -0.9004 H 1 noname 0.1061 45 H11 2.4759 -5.5971 1.5241 H 1 noname 0.0329 46 H12 2.7768 -4.1069 2.6434 H 1 noname 0.0329 47 H13 -1.0149 8.6837 -0.4905 H 1 noname 0.0394 48 H14 -0.8995 9.6470 -1.9828 H 1 noname 0.0394 49 H15 -1.7972 8.1099 -1.9828 H 1 noname 0.0394 50 H16 1.1507 8.2992 -0.0710 H 1 noname 0.0394 51 H17 2.2957 7.8285 -1.3499 H 1 noname 0.0394 52 H18 1.5826 9.4594 -1.3499 H 1 noname 0.0394 53 H19 1.5480 -5.1431 4.1886 H 1 noname 0.0234 54 H20 0.1640 -4.9981 3.0786 H 1 noname 0.0234 55 H21 1.1537 -6.4776 3.0786 H 1 noname 0.0234 56 H22 3.1143 -0.3700 4.8006 H 1 noname 0.0853 57 H23 5.8965 -1.2562 1.5335 H 1 noname 0.0637 58 H24 7.7793 -0.1728 2.8186 H 1 noname 0.0656 59 H25 8.2118 0.3545 5.5161 H 1 noname 0.1257 60 H26 7.2988 1.8468 5.5161 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 15 18 1 19 16 19 1 20 16 20 2 21 17 21 1 22 18 22 2 23 19 23 3 24 20 24 1 25 20 22 1 26 21 25 1 27 21 26 1 28 23 27 1 29 24 28 1 30 27 29 2 31 27 30 1 32 29 31 1 33 30 32 2 34 31 33 2 35 32 33 1 36 33 34 1 37 4 35 1 38 9 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 14 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 28 53 1 56 28 54 1 57 28 55 1 58 29 56 1 59 30 57 1 60 32 58 1 61 34 59 1 62 34 60 1 @SUBSTRUCTURE 1 noname 1