@MOLECULE 72710774 49 52 1 SMALL USER_CHARGES @ATOM 1 F1 4.8475 -4.8087 -4.1480 F 1 noname -0.2509 2 O1 1.9732 4.1783 0.2056 O.3 1 noname -0.1413 3 O2 -0.3535 4.1431 0.2115 O.2 1 noname -0.2520 4 N1 1.4417 -0.0035 0.1099 N.3 1 noname -0.0133 5 N2 4.3436 5.5727 0.2366 N.2 1 noname -0.2313 6 C1 2.2630 -1.1495 0.0907 C.3 1 noname -0.0504 7 C2 2.5400 -1.5542 -1.3585 C.3 1 noname -0.0369 8 C3 0.0958 -0.0119 0.1286 C.2 1 noname -0.0689 9 C4 3.4311 -2.7977 -1.3793 C.3 1 noname -0.0493 10 C5 -0.3904 1.3098 0.1116 C.2 1 noname -0.0082 11 C6 1.8828 1.2707 0.1124 C.2 1 noname -0.0422 12 C7 0.7526 2.0808 0.1334 C.2 1 noname 0.0141 13 C8 3.7082 -3.2025 -2.8286 C.3 1 noname -0.0245 14 C9 -0.7923 -1.1167 0.1651 C.2 1 noname -0.0411 15 C10 -1.7871 1.6366 0.0905 C.2 1 noname -0.0326 16 C11 0.7248 3.5114 0.1853 C.2 1 noname 0.1126 17 C12 -2.1906 -0.8189 0.1555 C.2 1 noname -0.0507 18 C13 4.5993 -4.4460 -2.8494 C.3 1 noname 0.0895 19 C14 -2.6754 0.5292 0.1109 C.2 1 noname -0.0529 20 C15 1.8813 5.5617 0.2531 C.2 1 noname 0.0429 21 C16 3.1447 6.2497 0.2678 C.2 1 noname 0.0358 22 C17 3.1590 7.6970 0.3169 C.2 1 noname 0.0282 23 C18 0.6813 6.3754 0.2891 C.2 1 noname -0.0106 24 C19 1.9433 8.4374 0.3503 C.2 1 noname -0.0404 25 C20 0.6914 7.7800 0.3366 C.2 1 noname -0.0457 26 C21 4.3958 8.3692 0.3312 C.2 1 noname -0.0326 27 C22 5.6059 7.6316 0.2979 C.2 1 noname -0.0249 28 C23 5.5576 6.2120 0.2500 C.2 1 noname -0.0093 29 H1 1.7584 -1.9667 0.6061 H 1 noname 0.0472 30 H2 3.2051 -0.9297 0.5930 H 1 noname 0.0472 31 H3 1.5979 -1.7739 -1.8608 H 1 noname 0.0283 32 H4 3.0445 -0.7370 -1.8739 H 1 noname 0.0283 33 H5 2.9266 -3.6150 -0.8639 H 1 noname 0.0268 34 H6 4.3732 -2.5780 -0.8770 H 1 noname 0.0268 35 H7 2.8548 1.5798 0.1011 H 1 noname 0.0800 36 H8 2.7661 -3.4222 -3.3308 H 1 noname 0.0293 37 H9 4.2127 -2.3852 -3.3439 H 1 noname 0.0293 38 H10 -0.4503 -2.0771 0.1967 H 1 noname 0.0642 39 H11 -2.1198 2.6004 0.0628 H 1 noname 0.0629 40 H12 -2.8615 -1.5868 0.1811 H 1 noname 0.0623 41 H13 4.0948 -5.2632 -2.3340 H 1 noname 0.0623 42 H14 5.5414 -4.2262 -2.3471 H 1 noname 0.0623 43 H15 -3.6814 0.6968 0.0933 H 1 noname 0.0622 44 H16 -0.2217 5.9011 0.2793 H 1 noname 0.0651 45 H17 1.9758 9.4563 0.3847 H 1 noname 0.0629 46 H18 -0.1797 8.3102 0.3605 H 1 noname 0.0623 47 H19 4.4213 9.3883 0.3657 H 1 noname 0.0630 48 H20 6.5037 8.1156 0.3082 H 1 noname 0.0638 49 H21 6.4218 5.6707 0.2257 H 1 noname 0.0839 @BOND 1 1 18 1 2 2 16 1 3 2 20 1 4 3 16 2 5 4 6 1 6 4 8 1 7 4 11 1 8 5 21 1 9 5 28 2 10 6 7 1 11 6 29 1 12 6 30 1 13 7 9 1 14 7 31 1 15 7 32 1 16 8 10 1 17 8 14 2 18 9 13 1 19 9 33 1 20 9 34 1 21 10 12 1 22 10 15 2 23 11 12 2 24 11 35 1 25 12 16 1 26 13 18 1 27 13 36 1 28 13 37 1 29 14 17 1 30 14 38 1 31 15 19 1 32 15 39 1 33 17 19 2 34 17 40 1 35 18 41 1 36 18 42 1 37 19 43 1 38 20 21 1 39 20 23 2 40 21 22 2 41 22 24 1 42 22 26 1 43 23 25 1 44 23 44 1 45 24 25 2 46 24 45 1 47 25 46 1 48 26 27 2 49 26 47 1 50 27 28 1 51 27 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1