@MOLECULE 50394189 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1329 2.1737 7.3586 F 1 noname -0.1661 2 C1 -3.5407 3.1496 6.4864 C.3 1 noname 0.4161 3 F2 -4.8670 2.9710 6.1884 F 1 noname -0.1661 4 F3 -3.3637 4.3809 7.0629 F 1 noname -0.1661 5 C2 -2.7513 3.0680 5.2610 C.2 1 noname -0.0108 6 C3 -3.1838 2.2712 4.2074 C.2 1 noname -0.0212 7 C4 -1.5672 3.7872 5.1479 C.2 1 noname -0.0462 8 C5 -2.4322 2.1935 3.0407 C.2 1 noname -0.0207 9 C6 -0.8156 3.7095 3.9812 C.2 1 noname -0.0528 10 N1 -2.8491 1.4253 2.0250 N.3 1 noname 0.0310 11 C7 -1.2481 2.9126 2.9276 C.2 1 noname -0.0526 12 C8 -1.9723 1.5058 1.0149 C.2 1 noname 0.0891 13 N2 -0.9039 0.6516 0.8992 N.2 1 noname -0.2202 14 N3 -2.0788 2.4467 0.0243 N.2 1 noname -0.2331 15 C9 0.0229 0.6969 -0.1318 C.2 1 noname 0.0290 16 C10 -1.2043 2.5817 -1.0259 C.2 1 noname 0.0129 17 C11 1.0795 -0.2932 -0.1624 C.2 1 noname -0.0140 18 C12 -0.1001 1.7086 -1.1483 C.2 1 noname -0.0161 19 C13 1.5913 -0.8274 1.0670 C.2 1 noname -0.0083 20 C14 1.6179 -0.7682 -1.4108 C.2 1 noname -0.0330 21 C15 2.6281 -1.7975 1.0067 C.2 1 noname 0.0327 22 C16 2.6336 -1.7521 -1.4543 C.2 1 noname 0.0004 23 N4 3.0646 -2.2003 -0.2417 N.2 1 noname -0.2568 24 N5 3.3034 -2.2845 2.0977 N.3 1 noname -0.0954 25 C17 2.8360 -3.4170 2.8874 C.3 1 noname 0.0281 26 C18 4.6064 -1.7083 2.3573 C.3 1 noname 0.0281 27 C19 3.9739 -4.4600 3.1384 C.3 1 noname 0.0599 28 C20 5.6893 -2.8318 2.1740 C.3 1 noname 0.0599 29 O1 5.2586 -4.1862 2.5132 O.3 1 noname -0.3786 30 H1 -4.1123 1.7072 4.2961 H 1 noname 0.0645 31 H2 -1.2280 4.4121 5.9740 H 1 noname 0.0628 32 H3 0.1130 4.2735 3.8925 H 1 noname 0.0623 33 H4 -3.6936 0.8712 2.0214 H 1 noname 0.1373 34 H5 -0.6587 2.8517 2.0127 H 1 noname 0.0639 35 H6 -1.3845 3.3727 -1.7539 H 1 noname 0.0841 36 H7 0.6082 1.8086 -1.9707 H 1 noname 0.0661 37 H8 1.1992 -0.5018 2.0305 H 1 noname 0.0663 38 H9 1.2442 -0.3699 -2.3541 H 1 noname 0.0645 39 H10 3.0627 -2.1451 -2.3760 H 1 noname 0.0840 40 H11 2.5607 -2.9926 3.8529 H 1 noname 0.0459 41 H12 2.0795 -3.8990 2.2682 H 1 noname 0.0459 42 H13 4.7555 -0.9577 1.5812 H 1 noname 0.0459 43 H14 4.5929 -1.4123 3.4063 H 1 noname 0.0459 44 H15 4.1943 -4.4320 4.2055 H 1 noname 0.0580 45 H16 3.6528 -5.3917 2.6726 H 1 noname 0.0580 46 H17 5.9121 -2.8855 1.1083 H 1 noname 0.0580 47 H18 6.4863 -2.6225 2.8875 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 22 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1