@MOLECULE 136454 48 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.1134 -5.3272 1.9460 S.3 1 noname -0.1958 2 C1 1.2604 -3.8854 0.9427 C.2 1 noname 0.0800 3 C2 2.6653 -5.2311 2.7742 C.2 1 noname 0.0344 4 N1 2.4349 -3.3408 1.3231 N.2 1 noname -0.2075 5 C3 0.4176 -3.4127 -0.1645 C.3 1 noname 0.1017 6 C4 3.1667 -4.0258 2.2514 C.2 1 noname 0.0356 7 N2 -0.9695 -3.1578 0.0361 N.3 1 noname -0.0668 8 C5 0.4016 -4.4723 -1.2788 C.3 1 noname 0.0808 9 C6 4.4583 -3.5109 2.6968 C.3 1 noname 0.0382 10 C7 -1.6266 -2.7129 1.1869 C.2 1 noname 0.0804 11 C8 -1.5859 -3.5441 -1.1944 C.2 1 noname 0.1416 12 O1 -0.9681 -4.7806 -1.5159 O.3 1 noname -0.1843 13 N3 -1.0122 -2.8252 2.4165 N.2 1 noname -0.1904 14 C9 -2.9592 -2.1894 1.1203 C.2 1 noname 0.0221 15 O2 -2.4661 -2.9337 -1.8387 O.2 1 noname -0.2289 16 C10 -1.6748 -2.5148 3.5771 C.2 1 noname 0.0214 17 C11 -3.6235 -1.8705 2.3234 C.2 1 noname -0.0349 18 N4 -2.9523 -2.0747 3.4871 N.3 1 noname -0.0572 19 C12 -1.3238 -2.5812 4.9329 C.2 1 noname 0.0614 20 N5 -3.4441 -1.8842 4.6613 N.2 1 noname -0.2970 21 C13 -0.0933 -2.9111 5.5998 C.2 1 noname -0.0041 22 C14 -2.5071 -2.1742 5.5763 C.2 1 noname 0.0444 23 C15 -0.0706 -3.2638 6.9935 C.2 1 noname 0.0262 24 C16 1.1118 -2.7223 4.8583 C.2 1 noname -0.0277 25 C17 1.1832 -3.5027 7.6335 C.2 1 noname 0.0652 26 C18 2.3544 -2.9495 5.4906 C.2 1 noname 0.0010 27 F1 1.2360 -3.8159 8.8951 F 1 noname -0.1578 28 C19 2.3777 -3.3907 6.8597 C.2 1 noname 0.0404 29 C20 3.6383 -3.8958 7.3249 C.2 1 noname 0.0921 30 N6 4.8591 -3.7006 6.7827 N.2 1 noname -0.2705 31 N7 3.8087 -4.8056 8.3031 N.2 1 noname -0.1846 32 N8 5.7426 -4.4121 7.3946 N.3 1 noname -0.0026 33 C21 5.1097 -5.1201 8.3443 C.2 1 noname -0.0102 34 H1 3.2267 -5.8240 3.4962 H 1 noname 0.0759 35 H2 0.8513 -2.4240 -0.3142 H 1 noname 0.0578 36 H3 0.7747 -4.0187 -2.1970 H 1 noname 0.0595 37 H4 0.8577 -5.3861 -0.8980 H 1 noname 0.0595 38 H5 4.4885 -3.4989 3.7863 H 1 noname 0.0296 39 H6 5.2549 -4.1515 2.3182 H 1 noname 0.0296 40 H7 4.5958 -2.4981 2.3182 H 1 noname 0.0296 41 H8 -3.4617 -2.0356 0.1654 H 1 noname 0.0670 42 H9 -4.6381 -1.4731 2.3533 H 1 noname 0.0815 43 H10 -2.6767 -2.0934 6.6500 H 1 noname 0.0864 44 H11 -0.9974 -3.3494 7.5608 H 1 noname 0.0660 45 H12 1.0834 -2.4064 3.8155 H 1 noname 0.0629 46 H13 3.2769 -2.7876 4.9330 H 1 noname 0.0631 47 H14 6.7285 -4.4144 7.1750 H 1 noname 0.1766 48 H15 5.5726 -5.8287 9.0310 H 1 noname 0.1028 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 12 1 17 13 16 1 18 14 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 3 34 1 40 5 35 1 41 8 36 1 42 8 37 1 43 9 38 1 44 9 39 1 45 9 40 1 46 14 41 1 47 17 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1