@MOLECULE 71301278 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.0222 1.4956 -3.1647 S.3 1 noname -0.0733 2 F1 -7.7620 -2.4837 1.2218 F 1 noname -0.1645 3 F2 -7.8976 -4.0576 -0.3647 F 1 noname -0.1645 4 F3 -7.8503 -1.8934 -0.9360 F 1 noname -0.1645 5 O1 8.1220 3.8370 -4.6511 O.2 1 noname -0.2916 6 N1 -0.2422 -1.3293 -2.4347 N.3 1 noname -0.3006 7 N2 -3.0003 -1.5660 -1.8974 N.3 1 noname -0.0936 8 N3 -3.1807 -3.0698 -0.1449 N.2 1 noname -0.2366 9 N4 -5.2279 -3.7530 0.6847 N.2 1 noname -0.2307 10 N5 6.2332 2.7229 -4.0372 N.3 1 noname 0.0478 11 N6 5.2248 1.2049 -5.5612 N.2 1 noname -0.2220 12 C1 -1.0093 -0.0683 -2.0938 C.3 1 noname 0.0115 13 C2 -0.9914 -2.5521 -2.8832 C.3 1 noname 0.0115 14 C3 -2.4815 -0.2365 -1.6607 C.3 1 noname 0.0173 15 C4 -2.5371 -2.3798 -2.9987 C.3 1 noname 0.0173 16 C5 0.8213 -1.0398 -3.4251 C.3 1 noname -0.0009 17 C6 -3.8136 -2.1897 -1.0007 C.2 1 noname 0.0498 18 C7 1.8372 -0.0263 -2.8581 C.3 1 noname -0.0308 19 C8 -3.1889 -4.8128 1.6110 C.3 1 noname 0.0843 20 C9 -3.8650 -3.8780 0.7163 C.2 1 noname 0.0654 21 C10 -5.2354 -2.0310 -1.0229 C.2 1 noname 0.0216 22 C11 2.8808 0.2747 -3.8926 C.3 1 noname 0.0017 23 C12 -5.9233 -2.8789 -0.1230 C.2 1 noname 0.0602 24 C13 -3.0229 -6.1618 0.9084 C.3 1 noname -0.0530 25 C14 -1.8121 -4.2583 1.9822 C.3 1 noname -0.0530 26 C15 -4.0232 -4.9980 2.8801 C.3 1 noname -0.0530 27 C16 -7.3805 -2.8276 -0.0494 C.3 1 noname 0.4332 28 C17 5.2556 1.8311 -4.3519 C.2 1 noname -0.0009 29 C18 7.2274 3.0162 -4.9484 C.2 1 noname 0.0546 30 C19 6.1936 1.4627 -6.5052 C.2 1 noname 0.0406 31 C20 7.2381 2.3872 -6.2261 C.2 1 noname 0.0626 32 H1 -0.9540 0.6280 -2.9306 H 1 noname 0.0444 33 H2 -0.4568 0.4783 -1.3296 H 1 noname 0.0444 34 H3 -0.7674 -3.3818 -2.2126 H 1 noname 0.0444 35 H4 -0.5713 -2.9076 -3.8241 H 1 noname 0.0444 36 H5 -3.0161 -3.3579 -2.9543 H 1 noname 0.0448 37 H6 -2.7122 -1.8295 -3.9231 H 1 noname 0.0448 38 H7 -3.0997 0.4932 -2.1836 H 1 noname 0.0448 39 H8 -2.6062 -0.0390 -0.5960 H 1 noname 0.0448 40 H9 0.3725 -0.6355 -4.3324 H 1 noname 0.0430 41 H10 1.3449 -1.9533 -3.7070 H 1 noname 0.0430 42 H11 1.3195 0.8935 -2.5859 H 1 noname 0.0288 43 H12 2.3116 -0.4088 -1.9544 H 1 noname 0.0288 44 H13 -5.7107 -1.3660 -1.6330 H 1 noname 0.0678 45 H14 2.4050 0.7030 -4.7748 H 1 noname 0.0385 46 H15 3.4264 -0.6193 -4.1945 H 1 noname 0.0385 47 H16 -2.5182 -6.8597 1.5764 H 1 noname 0.0240 48 H17 -4.0038 -6.5568 0.6440 H 1 noname 0.0240 49 H18 -2.4286 -6.0298 0.0043 H 1 noname 0.0240 50 H19 -1.3073 -4.9562 2.6502 H 1 noname 0.0240 51 H20 -1.9303 -3.2973 2.4828 H 1 noname 0.0240 52 H21 -1.2177 -4.1264 1.0781 H 1 noname 0.0240 53 H22 -3.5184 -5.6959 3.5481 H 1 noname 0.0240 54 H23 -5.0041 -5.3930 2.6157 H 1 noname 0.0240 55 H24 -4.1414 -4.0370 3.3807 H 1 noname 0.0240 56 H25 6.2316 3.1547 -3.1686 H 1 noname 0.1395 57 H26 6.1622 0.9890 -7.4080 H 1 noname 0.0841 58 H27 7.9645 2.5911 -6.9125 H 1 noname 0.0691 @BOND 1 1 22 1 2 1 28 1 3 2 27 1 4 3 27 1 5 4 27 1 6 5 29 2 7 6 12 1 8 6 13 1 9 6 16 1 10 7 14 1 11 7 15 1 12 7 17 1 13 8 17 2 14 8 20 1 15 9 20 2 16 9 23 1 17 10 28 1 18 10 29 1 19 10 56 1 20 11 28 2 21 11 30 1 22 12 14 1 23 12 32 1 24 12 33 1 25 13 15 1 26 13 34 1 27 13 35 1 28 14 38 1 29 14 39 1 30 15 36 1 31 15 37 1 32 16 18 1 33 16 40 1 34 16 41 1 35 17 21 1 36 18 22 1 37 18 42 1 38 18 43 1 39 19 20 1 40 19 24 1 41 19 25 1 42 19 26 1 43 21 23 2 44 21 44 1 45 22 45 1 46 22 46 1 47 23 27 1 48 24 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 57 29 31 1 58 30 31 2 59 30 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1