@MOLECULE 136487 53 58 1 SMALL USER_CHARGES @ATOM 1 F1 1.5003 -0.4613 7.0027 F 1 noname -0.1578 2 C1 1.9528 0.3039 6.0528 C.2 1 noname 0.0652 3 C2 3.1993 0.9965 6.1917 C.2 1 noname 0.0404 4 C3 1.2304 0.4789 4.8503 C.2 1 noname 0.0262 5 C4 3.8357 1.0628 7.4391 C.2 1 noname 0.0921 6 C5 3.7621 1.8215 5.1666 C.2 1 noname 0.0010 7 C6 1.7670 1.3326 3.8210 C.2 1 noname -0.0041 8 N1 5.0764 1.5324 7.6599 N.2 1 noname -0.2705 9 N2 3.2093 0.9225 8.6152 N.2 1 noname -0.1846 10 C7 3.0306 1.9926 3.9780 C.2 1 noname -0.0277 11 C8 1.0503 1.5223 2.6042 C.2 1 noname 0.0614 12 N3 5.1961 1.7456 8.9226 N.3 1 noname -0.0026 13 C9 4.0615 1.3803 9.5380 C.2 1 noname -0.0102 14 C10 1.4440 2.2447 1.4749 C.2 1 noname 0.0214 15 C11 -0.2059 1.0322 2.2256 C.2 1 noname 0.0444 16 N4 2.5861 2.9066 1.1792 N.2 1 noname -0.1906 17 N5 0.4573 2.2022 0.5582 N.3 1 noname -0.0574 18 N6 -0.5077 1.4798 0.9914 N.2 1 noname -0.2970 19 C12 2.7440 3.5338 -0.0387 C.2 1 noname 0.0803 20 C13 0.5036 2.8319 -0.6568 C.2 1 noname -0.0349 21 N7 3.9344 4.1964 -0.2324 N.3 1 noname -0.0678 22 C14 1.6875 3.5297 -0.9954 C.2 1 noname 0.0219 23 C15 4.6744 4.8330 0.7806 C.2 1 noname 0.1412 24 C16 4.7237 4.2013 -1.4019 C.3 1 noname 0.0775 25 O1 4.3210 5.7012 1.6075 O.2 1 noname -0.2290 26 O2 5.9406 4.2074 0.5966 O.3 1 noname -0.1844 27 C17 4.5748 5.4835 -2.0841 C.2 1 noname -0.0164 28 C18 6.1303 4.0972 -0.8148 C.3 1 noname 0.0786 29 C19 4.0796 5.5267 -3.3822 C.2 1 noname 0.0095 30 C20 4.9282 6.6610 -1.4356 C.2 1 noname -0.0418 31 O3 3.7364 4.3830 -4.0122 O.3 1 noname -0.2750 32 C21 3.9378 6.7474 -4.0318 C.2 1 noname -0.0284 33 C22 4.7864 7.8817 -2.0851 C.2 1 noname -0.0702 34 C23 4.8614 3.8720 -4.7117 C.3 1 noname 0.0423 35 C24 4.2912 7.9249 -3.3832 C.2 1 noname -0.0515 36 H1 0.2779 -0.0345 4.7191 H 1 noname 0.0660 37 H2 4.7289 2.3098 5.2887 H 1 noname 0.0631 38 H3 3.4368 2.6272 3.1903 H 1 noname 0.0629 39 H4 6.0266 2.1286 9.3512 H 1 noname 0.1766 40 H5 3.8651 1.4447 10.6082 H 1 noname 0.1028 41 H6 -0.8610 0.3886 2.8127 H 1 noname 0.0864 42 H7 -0.3589 2.7802 -1.3213 H 1 noname 0.0815 43 H8 1.7815 4.0425 -1.9527 H 1 noname 0.0670 44 H9 4.4158 3.4302 -2.1081 H 1 noname 0.0553 45 H10 6.5165 3.0953 -1.0027 H 1 noname 0.0594 46 H11 6.7058 4.9699 -1.1236 H 1 noname 0.0594 47 H12 5.3164 6.6271 -0.4176 H 1 noname 0.0627 48 H13 3.5495 6.7813 -5.0497 H 1 noname 0.0650 49 H14 5.0635 8.8051 -1.5765 H 1 noname 0.0622 50 H15 5.6103 3.5318 -3.9965 H 1 noname 0.0535 51 H16 4.5508 3.0356 -5.3379 H 1 noname 0.0535 52 H17 5.2869 4.6562 -5.3379 H 1 noname 0.0535 53 H18 4.1800 8.8822 -3.8925 H 1 noname 0.0623 @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 2 34 27 30 1 35 29 31 1 36 29 32 1 37 30 33 2 38 31 34 1 39 32 35 2 40 33 35 1 41 4 36 1 42 6 37 1 43 10 38 1 44 12 39 1 45 13 40 1 46 15 41 1 47 20 42 1 48 22 43 1 49 24 44 1 50 28 45 1 51 28 46 1 52 30 47 1 53 32 48 1 54 33 49 1 55 34 50 1 56 34 51 1 57 34 52 1 58 35 53 1 @SUBSTRUCTURE 1 noname 1