@MOLECULE 91810693 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 7.4036 -1.5536 -5.9161 S.3 1 noname -0.0632 2 S2 4.9584 3.6035 -11.7814 S 1 noname 0.0315 3 F1 12.9074 -5.0145 -1.9615 F 1 noname -0.1684 4 F2 11.0831 -6.0573 -2.7341 F 1 noname -0.1684 5 F3 11.3409 -5.7353 -0.5336 F 1 noname -0.1684 6 O1 9.4469 -4.0488 -1.6973 O.3 1 noname -0.2664 7 O2 3.8866 2.4420 -11.1828 O.3 1 noname -0.0842 8 O3 5.1379 3.3980 -13.4492 O.3 1 noname -0.1147 9 O4 4.3849 5.0566 -11.4850 O.2 1 noname -0.1259 10 O5 6.3714 3.4366 -11.0716 O.2 1 noname -0.1259 11 N1 6.0374 0.4271 -7.3051 N.3 1 noname -0.0132 12 N2 6.7329 -1.3434 -8.4849 N.2 1 noname -0.2143 13 N3 7.5140 -0.4294 -1.9558 N.2 1 noname -0.2617 14 C1 5.6093 0.5647 -8.5695 C.2 1 noname -0.0417 15 C2 6.0504 -0.5573 -9.3112 C.2 1 noname 0.0169 16 C3 7.6763 -1.1742 -3.1275 C.2 1 noname 0.0088 17 C4 8.3467 -2.4446 -3.0732 C.2 1 noname 0.0129 18 C5 7.1330 -0.5866 -4.3801 C.3 1 noname 0.0436 19 C6 6.6977 -0.7444 -7.2854 C.2 1 noname -0.0102 20 C7 8.8106 -2.8623 -1.7964 C.2 1 noname 0.0126 21 C8 4.8488 1.6096 -9.1505 C.2 1 noname 0.0203 22 C9 5.7675 -0.7273 -10.6967 C.2 1 noname 0.0064 23 C10 4.5811 1.4725 -10.5501 C.2 1 noname 0.0301 24 C11 8.5407 -3.2627 -4.2667 C.3 1 noname 0.0206 25 C12 5.0292 0.3355 -11.2992 C.2 1 noname 0.0126 26 C13 8.6330 -2.0804 -0.6116 C.2 1 noname 0.0019 27 C14 7.9658 -0.8381 -0.7175 C.2 1 noname -0.0038 28 C15 10.8407 -3.8560 -1.8889 C.3 1 noname 0.1490 29 C16 11.5618 -5.2007 -1.7766 C.3 1 noname 0.4120 30 H1 6.0678 -0.3903 -4.2572 H 1 noname 0.0451 31 H2 7.5256 0.4237 -4.4953 H 1 noname 0.0451 32 H3 5.9003 1.0397 -6.5657 H 1 noname 0.1548 33 H4 4.5145 2.4060 -8.6079 H 1 noname 0.0671 34 H5 6.0705 -1.5486 -11.2202 H 1 noname 0.0646 35 H6 8.0501 -4.2265 -4.1303 H 1 noname 0.0281 36 H7 8.1099 -2.7547 -5.1295 H 1 noname 0.0281 37 H8 9.6069 -3.4179 -4.4315 H 1 noname 0.0281 38 H9 4.8134 0.2841 -12.2948 H 1 noname 0.0651 39 H10 8.9795 -2.4114 0.2888 H 1 noname 0.0666 40 H11 7.8212 -0.2546 0.1065 H 1 noname 0.0840 41 H12 11.0162 -3.4309 -2.8771 H 1 noname 0.0667 42 H13 11.2212 -3.1749 -1.1276 H 1 noname 0.0667 43 H14 4.2539 3.3510 -13.8696 H 1 noname 0.2408 @BOND 1 1 18 1 2 1 19 1 3 2 7 1 4 2 8 1 5 2 9 2 6 2 10 2 7 3 29 1 8 4 29 1 9 5 29 1 10 6 20 1 11 6 28 1 12 7 23 1 13 8 43 1 14 11 14 1 15 11 19 1 16 11 32 1 17 12 15 1 18 12 19 2 19 13 16 2 20 13 27 1 21 14 15 2 22 14 21 1 23 15 22 1 24 16 17 1 25 16 18 1 26 17 20 2 27 17 24 1 28 18 30 1 29 18 31 1 30 20 26 1 31 21 23 2 32 21 33 1 33 22 25 2 34 22 34 1 35 23 25 1 36 24 35 1 37 24 36 1 38 24 37 1 39 25 38 1 40 26 27 2 41 26 39 1 42 27 40 1 43 28 29 1 44 28 41 1 45 28 42 1 @SUBSTRUCTURE 1 noname 1