@MOLECULE 101895417 55 56 1 SMALL USER_CHARGES @ATOM 1 F1 0.5094 -4.8693 -5.4309 F 1 noname -0.2509 2 O1 2.7409 5.7376 -1.8458 O.3 1 noname -0.2044 3 O2 4.8367 4.9821 -1.5156 O.2 1 noname -0.2478 4 O3 0.5093 4.3202 0.4593 O.2 1 noname -0.2820 5 N1 2.2291 3.2353 -0.4886 N.3 1 noname -0.0571 6 N2 -0.2665 -0.0614 -0.0364 N.3 1 noname 0.0104 7 N3 0.6435 0.8371 -0.2769 N.2 1 noname -0.2529 8 C1 4.3956 3.4092 0.5326 C.3 1 noname -0.0128 9 C2 3.1964 4.1615 -0.0477 C.3 1 noname 0.1053 10 C3 3.9366 2.5504 1.7127 C.3 1 noname -0.0581 11 C4 5.4453 4.4143 1.0111 C.3 1 noname -0.0581 12 C5 5.0043 2.5107 -0.5458 C.3 1 noname -0.0581 13 C6 3.6344 4.9811 -1.1738 C.2 1 noname 0.1485 14 C7 -0.1765 -1.4316 -0.3566 C.3 1 noname -0.0212 15 C8 0.2653 2.0705 0.1254 C.2 1 noname 0.0703 16 C9 0.9983 3.2485 0.0410 C.2 1 noname 0.0540 17 C10 -0.0071 -1.5918 -1.8688 C.3 1 noname -0.0353 18 C11 -1.3016 0.5341 0.5658 C.2 1 noname -0.0430 19 C12 -1.0079 1.9080 0.6390 C.2 1 noname 0.0230 20 C13 0.0906 -3.0786 -2.2163 C.3 1 noname -0.0492 21 C14 0.2600 -3.2389 -3.7284 C.3 1 noname -0.0245 22 C15 -2.5012 -0.0146 1.0934 C.2 1 noname -0.0322 23 C16 -1.9298 2.8495 1.1712 C.2 1 noname -0.0222 24 C17 -3.4426 0.9208 1.6255 C.2 1 noname -0.0488 25 C18 -3.1643 2.3255 1.6567 C.2 1 noname -0.0508 26 C19 0.3576 -4.7257 -4.0759 C.3 1 noname 0.0895 27 C20 2.9383 6.0127 -3.2249 C.3 1 noname 0.0454 28 H1 2.7627 4.8017 0.7206 H 1 noname 0.0583 29 H2 6.2997 3.8784 1.4244 H 1 noname 0.0236 30 H3 5.0116 5.0545 1.7793 H 1 noname 0.0236 31 H4 5.8587 1.9747 -0.1325 H 1 noname 0.0236 32 H5 4.2566 1.7946 -0.8867 H 1 noname 0.0236 33 H6 5.3314 3.1225 -1.3866 H 1 noname 0.0236 34 H7 4.7910 2.0145 2.1260 H 1 noname 0.0236 35 H8 3.1889 1.8344 1.3718 H 1 noname 0.0236 36 H9 3.5030 3.1906 2.4809 H 1 noname 0.0236 37 H10 5.7723 5.0262 0.1703 H 1 noname 0.0236 38 H11 2.4546 2.5885 -1.1754 H 1 noname 0.1323 39 H12 -1.0862 -1.9399 -0.0370 H 1 noname 0.0490 40 H13 0.6821 -1.8683 0.1535 H 1 noname 0.0490 41 H14 -0.8657 -1.1551 -2.3789 H 1 noname 0.0283 42 H15 0.9026 -1.0835 -2.1884 H 1 noname 0.0283 43 H16 -0.8191 -3.5870 -1.8967 H 1 noname 0.0268 44 H17 0.9492 -3.5153 -1.7062 H 1 noname 0.0268 45 H18 -0.5986 -2.8022 -4.2385 H 1 noname 0.0293 46 H19 1.1696 -2.7305 -4.0480 H 1 noname 0.0293 47 H20 -2.6806 -1.0187 1.0927 H 1 noname 0.0643 48 H21 -1.7197 3.8470 1.2043 H 1 noname 0.0630 49 H22 -4.3320 0.5804 1.9908 H 1 noname 0.0623 50 H23 -3.8639 2.9647 2.0341 H 1 noname 0.0622 51 H24 -0.5520 -5.2341 -3.7563 H 1 noname 0.0623 52 H25 1.2163 -5.1624 -3.5658 H 1 noname 0.0623 53 H26 2.1210 6.6332 -3.5923 H 1 noname 0.0536 54 H27 2.9626 5.0764 -3.7823 H 1 noname 0.0536 55 H28 3.8830 6.5398 -3.3586 H 1 noname 0.0536 @BOND 1 1 26 1 2 2 13 1 3 2 27 1 4 3 13 2 5 4 16 2 6 5 9 1 7 5 16 1 8 5 38 1 9 6 7 1 10 6 14 1 11 6 18 1 12 7 15 2 13 8 9 1 14 8 10 1 15 8 11 1 16 8 12 1 17 9 13 1 18 9 28 1 19 10 34 1 20 10 35 1 21 10 36 1 22 11 29 1 23 11 30 1 24 11 37 1 25 12 31 1 26 12 32 1 27 12 33 1 28 14 17 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 19 1 33 17 20 1 34 17 41 1 35 17 42 1 36 18 19 1 37 18 22 2 38 19 23 2 39 20 21 1 40 20 43 1 41 20 44 1 42 21 26 1 43 21 45 1 44 21 46 1 45 22 24 1 46 22 47 1 47 23 25 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @SUBSTRUCTURE 1 noname 1