@MOLECULE 91618117 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5770 3.3134 8.4383 S.3 1 noname -0.1817 2 F1 -3.2517 8.8023 12.3299 F 1 noname -0.1640 3 O1 -0.2441 1.8281 2.5131 O.3 1 noname -0.1972 4 O2 -0.6702 4.1802 2.3320 O.2 1 noname -0.2524 5 N1 0.8110 -0.2672 -0.0636 N.3 1 noname -0.3006 6 N2 -0.6126 2.9970 4.4295 N.3 1 noname -0.0303 7 N3 -1.5541 5.1675 7.2963 N.2 1 noname -0.2115 8 C1 1.4656 2.1283 0.6847 C.3 1 noname -0.0106 9 C2 -0.0447 1.8128 1.0830 C.3 1 noname 0.0842 10 C3 2.4282 1.0893 1.3869 C.3 1 noname -0.0350 11 C4 1.6446 2.0186 -0.8830 C.3 1 noname -0.0350 12 C5 -0.4026 0.3593 0.5799 C.3 1 noname 0.0256 13 C6 1.9434 -0.3485 0.9460 C.3 1 noname -0.0013 14 C7 1.2143 0.5497 -1.2805 C.3 1 noname -0.0013 15 C8 -0.5269 3.1348 3.0022 C.2 1 noname 0.0510 16 C9 -0.9045 4.2530 5.1343 C.3 1 noname 0.0651 17 C10 0.3576 5.1166 5.1815 C.3 1 noname -0.0408 18 C11 -1.8232 5.1590 4.3120 C.3 1 noname -0.0408 19 C12 -1.4168 4.0591 6.4985 C.2 1 noname 0.0465 20 C13 -1.7489 2.7704 6.9894 C.2 1 noname 0.0488 21 C14 -2.1910 5.0501 8.4923 C.2 1 noname 0.0862 22 C15 -2.4605 6.0034 9.4673 C.2 1 noname -0.0262 23 C16 -2.0535 7.3197 9.2836 C.2 1 noname -0.0068 24 C17 -3.1369 5.6404 10.6261 C.2 1 noname -0.0068 25 C18 -2.3230 8.2730 10.2586 C.2 1 noname 0.0026 26 C19 -3.4064 6.5937 11.6011 C.2 1 noname 0.0026 27 C20 -2.9994 7.9100 11.4174 C.2 1 noname 0.0382 28 H1 1.7313 3.1348 1.0070 H 1 noname 0.0331 29 H2 -0.7304 2.4939 0.5513 H 1 noname 0.0626 30 H3 2.3403 1.1864 2.4690 H 1 noname 0.0283 31 H4 3.4496 1.2930 1.0655 H 1 noname 0.0283 32 H5 0.9871 2.7355 -1.3748 H 1 noname 0.0283 33 H6 2.6896 2.2095 -1.1270 H 1 noname 0.0283 34 H7 -1.2116 0.4158 -0.1483 H 1 noname 0.0457 35 H8 -0.7255 -0.2120 1.4503 H 1 noname 0.0457 36 H9 1.6097 -0.9040 1.8224 H 1 noname 0.0430 37 H10 2.8145 -0.8325 0.5042 H 1 noname 0.0430 38 H11 0.3810 0.5924 -1.9819 H 1 noname 0.0430 39 H12 2.0904 0.0664 -1.7129 H 1 noname 0.0430 40 H13 -0.4888 2.1507 4.8871 H 1 noname 0.1344 41 H14 0.1410 6.0482 5.7043 H 1 noname 0.0253 42 H15 0.6847 5.3377 4.1655 H 1 noname 0.0253 43 H16 1.1461 4.5792 5.7083 H 1 noname 0.0253 44 H17 -2.0169 6.0781 4.8651 H 1 noname 0.0253 45 H18 -2.7649 4.6444 4.1211 H 1 noname 0.0253 46 H19 -1.3421 5.4000 3.3640 H 1 noname 0.0253 47 H20 -1.5666 1.8366 6.6218 H 1 noname 0.0760 48 H21 -1.5571 7.5861 8.4332 H 1 noname 0.0631 49 H22 -3.4355 4.6744 10.7609 H 1 noname 0.0631 50 H23 -2.0244 9.2390 10.1237 H 1 noname 0.0653 51 H24 -3.9028 6.3273 12.4514 H 1 noname 0.0653 @BOND 1 1 20 1 2 1 21 1 3 2 27 1 4 9 3 1 5 3 15 1 6 4 15 2 7 5 12 1 8 5 13 1 9 5 14 1 10 6 15 1 11 6 16 1 12 6 40 1 13 7 19 1 14 7 21 2 15 8 9 1 16 8 10 1 17 8 11 1 18 8 28 1 19 9 12 1 20 9 29 1 21 10 13 1 22 10 30 1 23 10 31 1 24 11 14 1 25 11 32 1 26 11 33 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 38 1 32 14 39 1 33 16 17 1 34 16 18 1 35 16 19 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 44 1 40 18 45 1 41 18 46 1 42 19 20 2 43 20 47 1 44 21 22 1 45 22 23 2 46 22 24 1 47 23 25 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 27 2 52 25 50 1 53 26 27 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1