@MOLECULE 91663351 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3711 2.2171 3.8006 F 1 noname -0.2376 2 O1 0.0516 5.4688 -4.4397 O.3 1 noname -0.1675 3 O2 -2.8283 1.9026 2.4706 O.2 1 noname -0.2835 4 O3 0.3907 -0.7071 -3.6672 O.2 1 noname -0.2809 5 N1 -1.5785 2.4359 0.6854 N.3 1 noname -0.0591 6 N2 -2.4625 5.8350 -1.6835 N.2 1 noname -0.2191 7 N3 -1.3132 7.1505 -3.6567 N.2 1 noname -0.1993 8 N4 2.5467 0.5599 -1.2126 N.3 1 noname -0.0017 9 N5 3.0594 -1.2559 -2.4205 N.2 1 noname -0.1975 10 C1 -1.3188 3.7375 -2.0245 C.3 1 noname 0.0080 11 C2 -0.0939 3.5826 -1.0723 C.3 1 noname -0.0313 12 C3 -2.6337 3.0079 -1.6047 C.3 1 noname -0.0313 13 C4 -0.2541 2.5049 0.0233 C.3 1 noname 0.0065 14 C5 -2.7721 2.9208 -0.0740 C.3 1 noname 0.0065 15 C6 -1.5269 5.1530 -2.4136 C.2 1 noname 0.0748 16 C7 -1.7028 1.9527 1.9291 C.2 1 noname 0.0590 17 C8 -0.8974 5.8603 -3.4935 C.2 1 noname 0.1021 18 C9 -0.5235 1.4848 2.6516 C.3 1 noname 0.1704 19 C10 -0.6968 0.0070 3.0080 C.3 1 noname -0.0249 20 C11 -2.8972 7.1098 -1.8759 C.2 1 noname 0.0219 21 C12 -2.2700 7.8079 -2.9349 C.2 1 noname 0.0407 22 C13 0.5217 4.1730 -4.4497 C.2 1 noname 0.0275 23 C14 -0.2986 3.1356 -5.0101 C.2 1 noname -0.0052 24 C15 1.7653 3.9217 -3.7846 C.2 1 noname -0.0052 25 C16 1.1454 1.5393 -3.8274 C.2 1 noname -0.0180 26 C17 0.0174 1.7894 -4.6719 C.2 1 noname -0.0001 27 C18 2.0786 2.5749 -3.4674 C.2 1 noname -0.0001 28 C19 1.2104 0.1574 -3.2887 C.2 1 noname 0.0852 29 C20 2.2521 -0.1847 -2.3023 C.2 1 noname 0.0006 30 C21 3.6099 -0.0159 -0.6547 C.2 1 noname -0.0412 31 C22 3.9252 -1.1731 -1.3984 C.2 1 noname 0.0172 32 C23 4.3833 0.3969 0.4705 C.2 1 noname -0.0319 33 C24 5.0146 -2.0183 -1.0615 C.2 1 noname -0.0099 34 C25 5.4927 -0.4341 0.8095 C.2 1 noname -0.0474 35 C26 5.8004 -1.6192 0.0657 C.2 1 noname -0.0439 36 H1 -0.9783 3.2455 -2.9356 H 1 noname 0.0370 37 H2 -3.4915 3.5389 -2.0174 H 1 noname 0.0286 38 H3 -2.5642 1.9859 -1.9772 H 1 noname 0.0286 39 H4 0.1285 4.5431 -0.6074 H 1 noname 0.0286 40 H5 0.7960 3.3657 -1.6631 H 1 noname 0.0286 41 H6 -3.6371 2.3074 0.1783 H 1 noname 0.0435 42 H7 -2.9931 3.9072 0.3338 H 1 noname 0.0435 43 H8 -0.0026 1.5276 -0.3889 H 1 noname 0.0435 44 H9 0.5164 2.6220 0.7852 H 1 noname 0.0435 45 H10 0.3592 1.6061 2.0237 H 1 noname 0.0756 46 H11 -0.8180 -0.5752 2.0945 H 1 noname 0.0265 47 H12 -1.5795 -0.1142 3.6359 H 1 noname 0.0265 48 H13 0.1835 -0.3423 3.5474 H 1 noname 0.0265 49 H14 -3.6236 7.5323 -1.2978 H 1 noname 0.0855 50 H15 -2.5238 8.7715 -3.1529 H 1 noname 0.0856 51 H16 -1.0795 3.3556 -5.6283 H 1 noname 0.0650 52 H17 2.4018 4.6827 -3.5479 H 1 noname 0.0650 53 H18 -0.5492 1.0180 -5.0245 H 1 noname 0.0631 54 H19 2.9510 2.3440 -2.9919 H 1 noname 0.0631 55 H20 2.0795 1.3509 -0.9013 H 1 noname 0.1544 56 H21 4.1564 1.2374 1.0021 H 1 noname 0.0643 57 H22 5.2254 -2.8629 -1.5930 H 1 noname 0.0645 58 H23 6.0818 -0.1777 1.6018 H 1 noname 0.0623 59 H24 6.5973 -2.1910 0.3458 H 1 noname 0.0623 @BOND 1 1 18 1 2 2 17 1 3 2 22 1 4 3 16 2 5 4 28 2 6 5 13 1 7 5 14 1 8 5 16 1 9 6 15 2 10 6 20 1 11 7 17 2 12 7 21 1 13 8 29 1 14 8 30 1 15 8 55 1 16 9 29 2 17 9 31 1 18 10 11 1 19 10 12 1 20 10 15 1 21 10 36 1 22 11 13 1 23 11 39 1 24 11 40 1 25 12 14 1 26 12 37 1 27 12 38 1 28 13 43 1 29 13 44 1 30 14 41 1 31 14 42 1 32 15 17 1 33 16 18 1 34 18 19 1 35 18 45 1 36 19 46 1 37 19 47 1 38 19 48 1 39 20 21 2 40 20 49 1 41 21 50 1 42 22 23 2 43 22 24 1 44 23 26 1 45 23 51 1 46 24 27 2 47 24 52 1 48 25 26 2 49 25 27 1 50 25 28 1 51 26 53 1 52 27 54 1 53 28 29 1 54 30 31 1 55 30 32 2 56 31 33 2 57 32 34 1 58 32 56 1 59 33 35 1 60 33 57 1 61 34 35 2 62 34 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1