@MOLECULE 119025812 52 53 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 0.5093 4.3202 0.4593 O.2 1 noname -0.2820 4 O3 4.8367 4.9821 -1.5156 O.2 1 noname -0.2479 5 N1 -0.2665 -0.0614 -0.0364 N.3 1 noname 0.0104 6 N2 2.2291 3.2353 -0.4886 N.3 1 noname -0.0572 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 -0.0216 9 C2 3.1964 4.1615 -0.0477 C.3 1 noname 0.1027 10 C3 -0.1765 -1.4316 -0.3566 C.3 1 noname -0.0212 11 C4 -0.0071 -1.5918 -1.8688 C.3 1 noname -0.0353 12 C5 -1.3016 0.5341 0.5658 C.2 1 noname -0.0430 13 C6 -1.0079 1.9080 0.6390 C.2 1 noname 0.0230 14 C7 0.0906 -3.0786 -2.2163 C.3 1 noname -0.0492 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 0.0539 17 C10 3.9366 2.5504 1.7127 C.3 1 noname -0.0607 18 C11 5.4453 4.4143 1.0111 C.3 1 noname -0.0607 19 C12 0.2600 -3.2389 -3.7284 C.3 1 noname -0.0245 20 C13 -2.5012 -0.0146 1.0934 C.2 1 noname -0.0322 21 C14 3.6344 4.9811 -1.1738 C.2 1 noname 0.1483 22 C15 -1.9298 2.8495 1.1712 C.2 1 noname -0.0222 23 C16 -3.4426 0.9208 1.6255 C.2 1 noname -0.0488 24 C17 -3.1643 2.3255 1.6567 C.2 1 noname -0.0508 25 C18 0.3576 -4.7257 -4.0759 C.3 1 noname 0.0895 26 C19 2.9383 6.0127 -3.2249 C.3 1 noname 0.0454 27 H1 4.8293 2.7691 -0.2357 H 1 noname 0.0318 28 H2 2.7627 4.8017 0.7206 H 1 noname 0.0581 29 H3 -1.0862 -1.9399 -0.0370 H 1 noname 0.0490 30 H4 0.6821 -1.8683 0.1535 H 1 noname 0.0490 31 H5 -0.8657 -1.1551 -2.3789 H 1 noname 0.0283 32 H6 0.9026 -1.0835 -2.1884 H 1 noname 0.0283 33 H7 -0.8191 -3.5870 -1.8967 H 1 noname 0.0268 34 H8 0.9492 -3.5153 -1.7062 H 1 noname 0.0268 35 H9 2.4546 2.5885 -1.1754 H 1 noname 0.1323 36 H10 6.2997 3.8784 1.4244 H 1 noname 0.0234 37 H11 5.0116 5.0545 1.7793 H 1 noname 0.0234 38 H12 4.7910 2.0145 2.1260 H 1 noname 0.0234 39 H13 3.1889 1.8344 1.3718 H 1 noname 0.0234 40 H14 3.5030 3.1906 2.4809 H 1 noname 0.0234 41 H15 5.7723 5.0262 0.1703 H 1 noname 0.0234 42 H16 -0.5986 -2.8022 -4.2385 H 1 noname 0.0293 43 H17 1.1696 -2.7305 -4.0480 H 1 noname 0.0293 44 H18 -2.6806 -1.0187 1.0927 H 1 noname 0.0643 45 H19 -1.7197 3.8470 1.2043 H 1 noname 0.0630 46 H20 -4.3320 0.5804 1.9908 H 1 noname 0.0623 47 H21 -3.8639 2.9647 2.0341 H 1 noname 0.0622 48 H22 -0.5520 -5.2341 -3.7563 H 1 noname 0.0623 49 H23 1.2163 -5.1624 -3.5658 H 1 noname 0.0623 50 H24 2.1210 6.6332 -3.5923 H 1 noname 0.0536 51 H25 2.9626 5.0764 -3.7823 H 1 noname 0.0536 52 H26 3.8830 6.5398 -3.3586 H 1 noname 0.0536 @BOND 1 1 25 1 2 2 21 1 3 2 26 1 4 3 16 2 5 4 21 2 6 5 7 1 7 5 10 1 8 5 12 1 9 9 6 1 10 6 16 1 11 6 35 1 12 7 15 2 13 8 9 1 14 8 17 1 15 8 18 1 16 8 27 1 17 9 21 1 18 9 28 1 19 10 11 1 20 10 29 1 21 10 30 1 22 11 14 1 23 11 31 1 24 11 32 1 25 12 13 1 26 12 20 2 27 13 15 1 28 13 22 2 29 14 19 1 30 14 33 1 31 14 34 1 32 15 16 1 33 17 38 1 34 17 39 1 35 17 40 1 36 18 36 1 37 18 37 1 38 18 41 1 39 19 25 1 40 19 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 22 24 1 45 22 45 1 46 23 24 2 47 23 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 @SUBSTRUCTURE 1 noname 1