@MOLECULE 136450 46 51 1 SMALL USER_CHARGES @ATOM 1 F1 1.2906 -0.4259 6.9511 F 1 noname -0.1578 2 C1 1.7826 0.3318 6.0150 C.2 1 noname 0.0652 3 C2 3.0140 1.0387 6.2067 C.2 1 noname 0.0404 4 C3 1.1195 0.4843 4.7758 C.2 1 noname 0.0262 5 C4 3.5867 1.1273 7.4832 C.2 1 noname 0.0921 6 C5 3.6194 1.8564 5.2002 C.2 1 noname 0.0010 7 C6 1.6987 1.3303 3.7634 C.2 1 noname -0.0041 8 N1 4.8102 1.6122 7.7594 N.2 1 noname -0.2705 9 N2 2.9037 0.9955 8.6284 N.2 1 noname -0.1846 10 C7 2.9465 2.0051 3.9744 C.2 1 noname -0.0277 11 C8 1.0419 1.4974 2.5100 C.2 1 noname 0.0614 12 N3 4.8647 1.8426 9.0236 N.3 1 noname -0.0026 13 C9 3.7043 1.4736 9.5865 C.2 1 noname -0.0102 14 C10 1.4846 2.2093 1.3924 C.2 1 noname 0.0214 15 C11 -0.1891 0.9897 2.0757 C.2 1 noname 0.0444 16 N4 2.6336 2.8790 1.1452 N.2 1 noname -0.1911 17 N5 0.5453 2.1452 0.4283 N.3 1 noname -0.0577 18 N6 -0.4332 1.4187 0.8223 N.2 1 noname -0.2971 19 C12 2.8462 3.4924 -0.0714 C.2 1 noname 0.0801 20 C13 0.6462 2.7600 -0.7911 C.2 1 noname -0.0350 21 N7 4.0384 4.1645 -0.2143 N.3 1 noname -0.0698 22 C14 1.8388 3.4655 -1.0794 C.2 1 noname 0.0215 23 C15 4.7209 4.8213 0.8259 C.2 1 noname 0.1401 24 C16 4.8850 4.1627 -1.3430 C.3 1 noname 0.0529 25 O1 4.3183 5.6964 1.6227 O.2 1 noname -0.2293 26 O2 6.0005 4.2064 0.7135 O.3 1 noname -0.1849 27 C17 4.7521 5.4956 -2.0824 C.3 1 noname -0.0224 28 C18 6.2615 4.0803 -0.6853 C.3 1 noname 0.0746 29 C19 5.6701 5.4936 -3.3063 C.3 1 noname -0.0485 30 C20 4.1692 5.2500 -3.4755 C.3 1 noname -0.0485 31 H1 0.1797 -0.0404 4.6041 H 1 noname 0.0660 32 H2 4.5742 2.3561 5.3639 H 1 noname 0.0631 33 H3 3.3855 2.6338 3.1997 H 1 noname 0.0629 34 H4 5.6690 2.2394 9.4880 H 1 noname 0.1766 35 H5 3.4541 1.5495 10.6446 H 1 noname 0.1028 36 H6 -0.8666 0.3469 2.6379 H 1 noname 0.0864 37 H7 -0.1815 2.6912 -1.4969 H 1 noname 0.0815 38 H8 1.9757 3.9670 -2.0375 H 1 noname 0.0670 39 H9 4.6275 3.3502 -2.0224 H 1 noname 0.0505 40 H10 4.5479 6.1850 -1.2632 H 1 noname 0.0320 41 H11 6.6662 3.0801 -0.8405 H 1 noname 0.0590 42 H12 6.8434 4.9548 -0.9764 H 1 noname 0.0590 43 H13 6.0290 6.4710 -3.6288 H 1 noname 0.0270 44 H14 6.3063 4.6155 -3.4178 H 1 noname 0.0270 45 H15 3.8792 4.2217 -3.6913 H 1 noname 0.0270 46 H16 3.6019 6.0772 -3.9023 H 1 noname 0.0270 @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 1 34 27 30 1 35 29 30 1 36 4 31 1 37 6 32 1 38 10 33 1 39 12 34 1 40 13 35 1 41 15 36 1 42 20 37 1 43 22 38 1 44 24 39 1 45 27 40 1 46 28 41 1 47 28 42 1 48 29 43 1 49 29 44 1 50 30 45 1 51 30 46 1 @SUBSTRUCTURE 1 noname 1