@MOLECULE 136375 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 2.0568 -0.3722 7.2449 F 1 noname -0.1578 2 C1 2.4580 0.3670 6.2523 C.2 1 noname 0.0652 3 C2 3.6952 1.0865 6.3189 C.2 1 noname 0.0404 4 C3 1.6873 0.4862 5.0731 C.2 1 noname 0.0262 5 C4 4.3771 1.2084 7.5377 C.2 1 noname 0.0921 6 C5 4.2027 1.8847 5.2448 C.2 1 noname 0.0010 7 C6 2.1679 1.3125 3.9949 C.2 1 noname -0.0041 8 N1 5.6158 1.7079 7.6941 N.2 1 noname -0.2705 9 N2 3.7985 1.0986 8.7412 N.2 1 noname -0.1846 10 C7 3.4234 2.0004 4.0801 C.2 1 noname -0.0277 11 C8 1.4020 1.4460 2.8008 C.2 1 noname 0.0614 12 N3 5.7791 1.9678 8.9431 N.3 1 noname -0.0026 13 C9 4.6760 1.6041 9.6141 C.2 1 noname -0.0102 14 C10 1.7385 2.1349 1.6328 C.2 1 noname 0.0214 15 C11 0.1421 0.9201 2.4881 C.2 1 noname 0.0444 16 N4 2.8554 2.8064 1.2705 N.2 1 noname -0.1911 17 N5 0.7187 2.0421 0.7569 N.3 1 noname -0.0577 18 N6 -0.2149 1.3182 1.2517 N.2 1 noname -0.2971 19 C12 2.9549 3.3929 0.0263 C.2 1 noname 0.0801 20 C13 0.7067 2.6291 -0.4802 C.2 1 noname -0.0350 21 N7 4.1240 4.0696 -0.2360 N.3 1 noname -0.0698 22 C14 1.8631 3.3359 -0.8882 C.2 1 noname 0.0215 23 C15 4.8894 4.7550 0.7251 C.2 1 noname 0.1401 24 C16 4.8681 4.0474 -1.4345 C.3 1 noname 0.0523 25 O1 4.5508 5.6454 1.5343 O.2 1 noname -0.2293 26 O2 6.1596 4.1462 0.5142 O.3 1 noname -0.1849 27 C17 4.6590 5.3619 -2.1891 C.3 1 noname -0.0281 28 C18 6.2978 3.9896 -0.8988 C.3 1 noname 0.0746 29 C19 5.4660 5.3378 -3.4888 C.3 1 noname -0.0612 30 C20 3.1737 5.5326 -2.5141 C.3 1 noname -0.0612 31 H1 0.7406 -0.0487 4.9967 H 1 noname 0.0660 32 H2 5.1637 2.3945 5.3126 H 1 noname 0.0631 33 H3 3.7870 2.6139 3.2558 H 1 noname 0.0629 34 H4 6.6177 2.3807 9.3258 H 1 noname 0.1766 35 H5 4.5190 1.7028 10.6882 H 1 noname 0.1028 36 H6 -0.4777 0.2859 3.1220 H 1 noname 0.0864 37 H7 -0.1791 2.5384 -1.1087 H 1 noname 0.0815 38 H8 1.9109 3.8160 -1.8656 H 1 noname 0.0670 39 H9 4.5590 3.2176 -2.0702 H 1 noname 0.0504 40 H10 4.9933 6.1938 -1.5692 H 1 noname 0.0314 41 H11 6.6960 2.9889 -1.0666 H 1 noname 0.0590 42 H12 6.8441 4.8611 -1.2596 H 1 noname 0.0590 43 H13 5.6491 4.3045 -3.7837 H 1 noname 0.0234 44 H14 4.9058 5.8458 -4.2737 H 1 noname 0.0234 45 H15 6.4180 5.8458 -3.3348 H 1 noname 0.0234 46 H16 2.6042 5.5981 -1.5870 H 1 noname 0.0234 47 H17 3.0311 6.4449 -3.0933 H 1 noname 0.0234 48 H18 2.8278 4.6766 -3.0933 H 1 noname 0.0234 @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 4 31 1 36 6 32 1 37 10 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 20 37 1 42 22 38 1 43 24 39 1 44 27 40 1 45 28 41 1 46 28 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 30 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1