@MOLECULE 125448 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 3.6028 1.9010 0.9537 S 1 noname -0.0271 2 O1 4.3536 0.5006 0.8964 O.2 1 noname -0.1949 3 O2 3.8728 2.5898 2.3611 O.2 1 noname -0.1949 4 C1 1.9029 1.6527 0.7498 C.2 1 noname 0.0285 5 C2 4.2159 2.9648 -0.3625 C.3 1 noname 0.0590 6 C3 0.9980 2.7293 0.7593 C.2 1 noname 0.0800 7 C4 1.3662 0.3655 0.5674 C.2 1 noname 0.0667 8 C5 5.7296 3.1346 -0.2176 C.3 1 noname -0.0486 9 N1 -0.3332 2.4907 0.5953 N.2 1 noname -0.2259 10 C6 -0.0386 0.1011 0.3932 C.2 1 noname 0.0348 11 C7 -0.9221 1.2614 0.4131 C.2 1 noname 0.0934 12 C8 -0.3156 -1.2978 0.2273 C.2 1 noname 0.0829 13 N2 -2.2766 1.5791 0.3009 N.3 1 noname 0.0193 14 N3 -1.5828 -1.7616 0.0481 N.2 1 noname -0.2161 15 N4 0.7064 -2.2373 0.2436 N.2 1 noname -0.2376 16 C9 -3.5564 1.1410 0.1229 C.2 1 noname 0.0044 17 C10 -1.8453 -3.0894 -0.1092 C.2 1 noname 0.0965 18 C11 0.4763 -3.5670 0.0895 C.2 1 noname 0.0688 19 C12 -4.6010 2.1272 0.1088 C.2 1 noname 0.0026 20 C13 -3.9588 -0.2087 -0.0514 C.2 1 noname 0.0229 21 N5 -0.8102 -3.9647 -0.0853 N.2 1 noname -0.2264 22 N6 -3.1015 -3.5216 -0.2842 N.3 1 noname -0.0771 23 C14 1.5712 -4.5325 0.1109 C.3 1 noname 0.0696 24 N7 -5.9159 1.7141 -0.0705 N.2 1 noname -0.2146 25 C15 -5.3021 -0.6350 -0.2350 C.2 1 noname 0.0784 26 C16 -6.2819 0.3921 -0.2383 C.2 1 noname 0.0788 27 F1 -5.6142 -1.8884 -0.3903 F 1 noname -0.1465 28 O3 -7.5831 0.0745 -0.4068 O.3 1 noname -0.2346 29 C17 -8.1794 -0.1662 0.8593 C.3 1 noname 0.0441 30 H1 4.0996 2.4601 -1.3215 H 1 noname 0.0464 31 H2 3.8251 3.9732 -0.2263 H 1 noname 0.0464 32 H3 1.3314 3.7582 0.8950 H 1 noname 0.0856 33 H4 2.0715 -0.4655 0.5609 H 1 noname 0.0648 34 H5 5.9924 3.1640 0.8398 H 1 noname 0.0243 35 H6 6.2366 2.2959 -0.6948 H 1 noname 0.0243 36 H7 6.0382 4.0647 -0.6948 H 1 noname 0.0243 37 H8 -2.3756 2.5804 0.3882 H 1 noname 0.1358 38 H9 -4.3957 3.1903 0.2343 H 1 noname 0.0857 39 H10 -3.1808 -0.9722 -0.0437 H 1 noname 0.0672 40 H11 -3.8595 -2.8573 -0.3501 H 1 noname 0.1273 41 H12 -3.2905 -4.5115 -0.3501 H 1 noname 0.1273 42 H13 1.8324 -4.7628 1.1438 H 1 noname 0.0312 43 H14 1.2607 -5.4453 -0.3975 H 1 noname 0.0312 44 H15 2.4380 -4.1103 -0.3975 H 1 noname 0.0312 45 H16 -8.2578 -1.2406 1.0256 H 1 noname 0.0535 46 H17 -7.5640 0.2786 1.6412 H 1 noname 0.0535 47 H18 -9.1743 0.2786 0.8828 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 9 11 2 11 10 12 1 12 10 11 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 21 1 25 19 24 1 26 20 25 2 27 24 26 2 28 25 27 1 29 25 26 1 30 26 28 1 31 28 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 8 36 1 39 13 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 29 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1