@MOLECULE 57989740 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -5.3217 -8.8594 3.8565 S.3 1 noname -0.1758 2 S2 -2.2540 -4.3292 -1.5907 S 1 noname -0.0667 3 F1 -2.6380 -5.4150 1.7000 F 1 noname -0.1558 4 F2 0.1277 -4.7966 -3.2305 F 1 noname -0.1496 5 F3 -3.1494 -1.6244 -2.2703 F 1 noname -0.1496 6 O1 -5.8562 -4.8842 6.6968 O.3 1 noname -0.3952 7 O2 -3.4045 -3.5771 -0.7914 O.2 1 noname -0.1893 8 O3 -2.8738 -5.5678 -2.3716 O.2 1 noname -0.1893 9 N1 -3.5651 -7.2018 3.4544 N.2 1 noname -0.2044 10 N2 -1.0871 -4.8744 -0.5120 N.3 1 noname 0.0962 11 N3 -5.2348 -11.2698 1.6288 N.2 1 noname -0.2178 12 N4 -5.2054 -11.9875 -0.5740 N.2 1 noname -0.2337 13 N5 -5.6631 -13.5545 1.1466 N.3 1 noname -0.0797 14 C1 -4.6441 -6.7103 5.6960 C.3 1 noname 0.0904 15 C2 -4.4529 -7.4420 4.4471 C.2 1 noname 0.0804 16 C3 -5.6702 -5.5958 5.4822 C.3 1 noname 0.0547 17 C4 -3.3127 -6.0998 6.1384 C.3 1 noname -0.0513 18 C5 -5.1496 -7.6686 6.7762 C.3 1 noname -0.0513 19 C6 -3.5301 -8.0111 2.3369 C.2 1 noname 0.0671 20 C7 -4.5456 -9.0221 2.2831 C.2 1 noname 0.0711 21 C8 -2.5298 -7.7602 1.3460 C.2 1 noname 0.0215 22 C9 -2.1888 -6.4032 0.9829 C.2 1 noname 0.0552 23 C10 -4.8928 -9.9822 1.2676 C.2 1 noname 0.0348 24 C11 -1.3678 -6.1334 -0.1490 C.2 1 noname 0.0326 25 C12 -1.9229 -8.8516 0.6321 C.2 1 noname -0.0329 26 C13 -0.8517 -7.2429 -0.8867 C.2 1 noname -0.0229 27 C14 -1.1000 -8.5998 -0.5114 C.2 1 noname -0.0547 28 C15 -4.7949 -9.6377 -0.1143 C.2 1 noname -0.0114 29 C16 -1.5295 -3.2385 -2.7213 C.2 1 noname 0.1083 30 C17 -0.3921 -3.6197 -3.4235 C.2 1 noname 0.0995 31 C18 -2.0848 -1.9811 -2.9276 C.2 1 noname 0.0995 32 C19 -4.9391 -10.7206 -1.0231 C.2 1 noname 0.0144 33 C20 -5.3764 -12.3085 0.7453 C.2 1 noname 0.0877 34 C21 0.1901 -2.7433 -4.3320 C.2 1 noname 0.0079 35 C22 -1.5027 -1.1048 -3.8360 C.2 1 noname 0.0079 36 C23 -0.3653 -1.4859 -4.5382 C.2 1 noname -0.0050 37 H1 -6.6187 -6.0307 5.1670 H 1 noname 0.0573 38 H2 -5.3100 -4.9131 4.7126 H 1 noname 0.0573 39 H3 -3.4555 -5.5536 7.0708 H 1 noname 0.0241 40 H4 -5.2924 -7.1224 7.7086 H 1 noname 0.0241 41 H5 -6.0981 -8.1036 6.4611 H 1 noname 0.0241 42 H6 -4.4186 -8.4627 6.9286 H 1 noname 0.0241 43 H7 -2.9526 -5.4171 5.3688 H 1 noname 0.0241 44 H8 -2.5817 -6.8938 6.2907 H 1 noname 0.0241 45 H9 -6.5135 -4.1703 6.5599 H 1 noname 0.2100 46 H10 -2.0799 -9.8104 0.9426 H 1 noname 0.0630 47 H11 -1.0815 -4.3051 0.2733 H 1 noname 0.1507 48 H12 -0.2838 -7.0596 -1.7139 H 1 noname 0.0640 49 H13 -0.6998 -9.3707 -1.0462 H 1 noname 0.0623 50 H14 -4.6328 -8.6806 -0.4276 H 1 noname 0.0662 51 H15 -4.8429 -10.5524 -2.0245 H 1 noname 0.0841 52 H16 1.0247 -3.0230 -4.8473 H 1 noname 0.0653 53 H17 -1.9102 -0.1820 -3.9874 H 1 noname 0.0653 54 H18 0.0619 -0.8428 -5.2049 H 1 noname 0.0624 55 H19 -5.7440 -13.5723 2.1130 H 1 noname 0.1273 56 H20 -6.5000 -13.8384 0.7468 H 1 noname 0.1273 @BOND 1 1 15 1 2 1 20 1 3 2 7 2 4 2 8 2 5 2 10 1 6 2 29 1 7 3 22 1 8 4 30 1 9 5 31 1 10 6 16 1 11 6 45 1 12 9 15 2 13 9 19 1 14 10 24 1 15 10 47 1 16 11 23 2 17 11 33 1 18 12 32 1 19 12 33 2 20 13 33 1 21 13 55 1 22 13 56 1 23 14 15 1 24 14 16 1 25 14 17 1 26 14 18 1 27 16 37 1 28 16 38 1 29 17 39 1 30 17 43 1 31 17 44 1 32 18 40 1 33 18 41 1 34 18 42 1 35 19 20 2 36 19 21 1 37 20 23 1 38 21 22 2 39 21 25 1 40 22 24 1 41 23 28 1 42 24 26 2 43 25 27 2 44 25 46 1 45 26 27 1 46 26 48 1 47 27 49 1 48 28 32 2 49 28 50 1 50 29 30 2 51 29 31 1 52 30 34 1 53 31 35 2 54 32 51 1 55 34 36 2 56 34 52 1 57 35 36 1 58 35 53 1 59 36 54 1 @SUBSTRUCTURE 1 noname 1