@MOLECULE 136494 52 57 1 SMALL USER_CHARGES @ATOM 1 F1 1.4638 -0.4472 6.9620 F 1 noname -0.1578 2 C1 1.9353 0.3186 6.0220 C.2 1 noname 0.0652 3 C2 3.1682 1.0323 6.1960 C.2 1 noname 0.0404 4 C3 1.2467 0.4760 4.7898 C.2 1 noname 0.0262 5 C4 3.7702 1.1155 7.4697 C.2 1 noname 0.0921 6 C5 3.7620 1.8308 5.1672 C.2 1 noname 0.0010 7 C6 1.7967 1.3264 3.7660 C.2 1 noname -0.0041 8 N1 5.0165 1.5499 7.7363 N.2 1 noname -0.2705 9 N2 3.1312 0.9393 8.6365 N.2 1 noname -0.1846 10 C7 3.0625 1.9819 3.9523 C.2 1 noname -0.0277 11 C8 1.1034 1.5420 2.5238 C.2 1 noname 0.0614 12 N3 5.1314 1.6886 9.0120 N.3 1 noname -0.0026 13 C9 3.9816 1.3213 9.5958 C.2 1 noname -0.0102 14 C10 1.5030 2.2582 1.4096 C.2 1 noname 0.0214 15 C11 -0.1633 1.0767 2.1321 C.2 1 noname 0.0444 16 N4 2.6585 2.9295 1.1594 N.2 1 noname -0.1905 17 N5 0.5480 2.2368 0.4563 N.3 1 noname -0.0573 18 N6 -0.4428 1.5232 0.8922 N.2 1 noname -0.2970 19 C12 2.8646 3.5870 -0.0204 C.2 1 noname 0.0804 20 C13 0.6591 2.8661 -0.7515 C.2 1 noname -0.0349 21 N7 4.0856 4.2065 -0.1468 N.3 1 noname -0.0672 22 C14 1.8546 3.5809 -1.0334 C.2 1 noname 0.0220 23 C15 4.8103 4.6607 0.9934 C.2 1 noname 0.1415 24 C16 4.9039 4.2770 -1.3169 C.3 1 noname 0.0922 25 O1 4.3842 5.2951 1.9826 O.2 1 noname -0.2289 26 O2 6.1400 4.2156 0.7313 O.3 1 noname -0.1843 27 C17 4.8027 5.5971 -2.0192 C.2 1 noname 0.0199 28 C18 6.2792 3.9612 -0.6816 C.3 1 noname 0.0800 29 N8 4.3232 5.6279 -3.3228 N.2 1 noname -0.2172 30 C19 5.1317 6.8320 -1.3740 C.2 1 noname -0.0301 31 C20 4.1416 6.7766 -4.0740 C.2 1 noname 0.0606 32 C21 4.9643 8.0442 -2.0940 C.2 1 noname -0.0294 33 O3 3.6745 6.7381 -5.3401 O.3 1 noname -0.2441 34 C22 4.4771 7.9994 -3.4304 C.2 1 noname 0.0039 35 C23 2.3839 6.1460 -5.3507 C.3 1 noname 0.0440 36 H1 0.3055 -0.0506 4.6314 H 1 noname 0.0660 37 H2 4.7287 2.3147 5.3064 H 1 noname 0.0631 38 H3 3.4958 2.5991 3.1653 H 1 noname 0.0629 39 H4 5.9675 2.0230 9.4695 H 1 noname 0.1766 40 H5 3.7739 1.3316 10.6658 H 1 noname 0.1028 41 H6 -0.8405 0.4513 2.7139 H 1 noname 0.0864 42 H7 -0.1683 2.8009 -1.4580 H 1 noname 0.0815 43 H8 1.9904 4.1002 -1.9821 H 1 noname 0.0670 44 H9 4.5761 3.6054 -2.1103 H 1 noname 0.0569 45 H10 6.4711 2.8930 -0.7829 H 1 noname 0.0594 46 H11 7.0068 4.6831 -1.0524 H 1 noname 0.0594 47 H12 5.5040 6.8491 -0.3497 H 1 noname 0.0642 48 H13 5.2070 8.9982 -1.6261 H 1 noname 0.0624 49 H14 4.3569 8.9332 -3.9796 H 1 noname 0.0667 50 H15 2.0467 5.9913 -4.3257 H 1 noname 0.0535 51 H16 1.6860 6.8050 -5.8672 H 1 noname 0.0535 52 H17 2.4283 5.1872 -5.8672 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 30 32 2 37 31 33 1 38 31 34 2 39 32 34 1 40 33 35 1 41 4 36 1 42 6 37 1 43 10 38 1 44 12 39 1 45 13 40 1 46 15 41 1 47 20 42 1 48 22 43 1 49 24 44 1 50 28 45 1 51 28 46 1 52 30 47 1 53 32 48 1 54 34 49 1 55 35 50 1 56 35 51 1 57 35 52 1 @SUBSTRUCTURE 1 noname 1