@MOLECULE 172265 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 3.4461 2.2679 0.1265 F 1 noname -0.1570 2 C1 2.3808 1.5863 0.4320 C.2 1 noname 0.0637 3 C2 1.2297 2.2267 0.9949 C.2 1 noname 0.0393 4 C3 2.3215 0.1776 0.2172 C.2 1 noname 0.0195 5 C4 1.1688 3.7032 1.1555 C.2 1 noname 0.0306 6 C5 0.0710 1.5078 1.4152 C.2 1 noname -0.0003 7 C6 1.1306 -0.5919 0.5762 C.2 1 noname -0.0105 8 O1 0.6432 4.1961 2.1769 O.2 1 noname -0.2915 9 N1 1.7300 4.5977 0.1072 N.3 1 noname -0.0650 10 C7 0.0360 0.1039 1.1953 C.2 1 noname -0.0350 11 C8 0.9742 -2.0298 0.3074 C.2 1 noname -0.0052 12 C9 2.1309 5.9681 0.5392 C.3 1 noname 0.0088 13 C10 1.6936 4.3062 -1.3644 C.3 1 noname 0.0088 14 C11 0.1423 -2.9484 1.0845 C.2 1 noname 0.0144 15 C12 1.6827 -2.5383 -0.8363 C.2 1 noname -0.0206 16 C13 3.5431 6.2990 -0.0317 C.3 1 noname -0.0110 17 C14 3.1130 4.5718 -1.9504 C.3 1 noname -0.0110 18 C15 -0.6066 -2.7004 2.1567 C.1 1 noname -0.0194 19 C16 0.0731 -4.3087 0.7030 C.2 1 noname 0.0216 20 C17 1.5775 -3.9101 -1.1742 C.2 1 noname -0.0093 21 C18 3.6202 5.9912 -1.5553 C.3 1 noname 0.0645 22 C19 -1.3076 -2.5244 3.1245 C.1 1 noname -0.0287 23 N2 0.7865 -4.7131 -0.3921 N.2 1 noname -0.2584 24 C20 -0.7392 -5.2574 1.4590 C.3 1 noname 0.0440 25 O2 4.9567 6.1584 -2.0050 O.3 1 noname -0.3899 26 C21 2.6747 6.9831 -2.2358 C.3 1 noname -0.0360 27 C22 -2.0737 -2.3116 4.1920 C.2 1 noname -0.0258 28 C23 0.1549 -6.3721 2.0059 C.3 1 noname -0.0597 29 C24 -2.3250 -0.9751 4.6344 C.2 1 noname 0.0129 30 C25 -2.6581 -3.3991 4.9241 C.2 1 noname -0.0244 31 N3 -3.1228 -0.8078 5.7500 N.2 1 noname -0.2633 32 C26 -3.4790 -3.2026 6.0736 C.2 1 noname -0.0315 33 C27 -3.6887 -1.8490 6.4592 C.2 1 noname 0.0172 34 N4 -4.4487 -1.5799 7.5295 N.3 1 noname -0.1209 35 H1 3.1897 -0.3128 -0.2231 H 1 noname 0.0660 36 H2 -0.7660 2.0180 1.8920 H 1 noname 0.0631 37 H3 -0.8487 -0.4507 1.5079 H 1 noname 0.0629 38 H4 1.4201 6.6505 0.0732 H 1 noname 0.0436 39 H5 2.2166 5.9283 1.6251 H 1 noname 0.0436 40 H6 1.4898 3.2399 -1.4619 H 1 noname 0.0436 41 H7 1.0123 5.0339 -1.8054 H 1 noname 0.0436 42 H8 2.3013 -1.8823 -1.4488 H 1 noname 0.0645 43 H9 3.6728 7.3763 0.0712 H 1 noname 0.0309 44 H10 4.2402 5.6171 0.4553 H 1 noname 0.0309 45 H11 3.7839 3.8591 -1.4707 H 1 noname 0.0309 46 H12 3.0044 4.5731 -3.0350 H 1 noname 0.0309 47 H13 2.0999 -4.3432 -2.0273 H 1 noname 0.0839 48 H14 -1.1326 -4.7030 2.3111 H 1 noname 0.0329 49 H15 -1.4228 -5.7072 0.7389 H 1 noname 0.0329 50 H16 5.5423 6.2316 -1.2478 H 1 noname 0.2108 51 H17 2.1348 7.5495 -1.4770 H 1 noname 0.0259 52 H18 3.2521 7.6673 -2.8577 H 1 noname 0.0259 53 H19 1.9637 6.4392 -2.8577 H 1 noname 0.0259 54 H20 0.1374 -6.3502 3.0955 H 1 noname 0.0234 55 H21 -0.2121 -7.3369 1.6558 H 1 noname 0.0234 56 H22 1.1764 -6.2231 1.6558 H 1 noname 0.0234 57 H23 -1.9157 -0.0996 4.1303 H 1 noname 0.0853 58 H24 -2.4701 -4.4202 4.5922 H 1 noname 0.0637 59 H25 -3.9186 -4.0350 6.6231 H 1 noname 0.0656 60 H26 -4.0219 -1.4784 8.4393 H 1 noname 0.1257 61 H27 -5.4483 -1.4784 7.4265 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 21 26 1 29 22 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1