@MOLECULE 56846321 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3877 3.5924 -0.9770 Cl 1 noname -0.0856 2 N1 0.3637 -0.8207 -2.4094 N.3 1 noname -0.3054 3 C1 -0.7894 -1.2755 -0.1940 C.3 1 noname 0.0297 4 C2 -0.6357 -1.5089 1.3435 C.3 1 noname -0.0420 5 C3 -1.4463 -2.6918 -0.2741 C.3 1 noname -0.0420 6 C4 0.6225 -1.1977 -0.9727 C.3 1 noname 0.0189 7 C5 -1.2730 -2.9013 1.2296 C.3 1 noname -0.0515 8 C6 -1.7220 -0.0738 -0.4081 C.2 1 noname -0.0487 9 C7 1.6515 -2.3844 -0.7655 C.3 1 noname -0.0344 10 C8 3.1520 -2.2309 -1.2296 C.3 1 noname -0.0456 11 C9 -1.2048 1.1973 -0.7805 C.2 1 noname -0.0488 12 C10 -3.1237 -0.1263 -0.1837 C.2 1 noname -0.0488 13 C11 -0.3754 -1.8266 -3.2254 C.3 1 noname -0.0133 14 C12 1.4730 -0.2088 -3.2017 C.3 1 noname -0.0133 15 C13 4.0597 -3.4126 -0.9269 C.3 1 noname -0.0627 16 C14 3.8642 -1.0195 -0.6694 C.3 1 noname -0.0627 17 C15 -2.0310 2.3159 -0.9625 C.2 1 noname -0.0268 18 C16 -3.9638 0.9923 -0.3666 C.2 1 noname -0.0268 19 C17 -3.4085 2.2208 -0.7598 C.2 1 noname -0.0172 20 H1 -2.4949 -2.7168 -0.5764 H 1 noname 0.0276 21 H2 -0.9139 -3.4361 -0.8505 H 1 noname 0.0276 22 H3 -1.2436 -0.8475 1.9872 H 1 noname 0.0276 23 H4 0.3806 -1.5303 1.7077 H 1 noname 0.0276 24 H5 1.1259 -0.3637 -0.4851 H 1 noname 0.0476 25 H6 -2.2144 -3.0120 1.7724 H 1 noname 0.0267 26 H7 -0.5711 -3.7167 1.4447 H 1 noname 0.0267 27 H8 1.2806 -3.2586 -1.2959 H 1 noname 0.0285 28 H9 1.6394 -2.6739 0.2904 H 1 noname 0.0285 29 H10 3.2129 -2.1575 -2.2897 H 1 noname 0.0297 30 H11 -0.2051 1.3402 -0.9230 H 1 noname 0.0626 31 H12 -3.5824 -0.9784 0.1351 H 1 noname 0.0626 32 H13 -0.5217 -1.4961 -4.2594 H 1 noname 0.0394 33 H14 -1.3662 -2.0144 -2.8232 H 1 noname 0.0394 34 H15 0.1826 -2.7598 -3.2435 H 1 noname 0.0394 35 H16 1.0971 0.3325 -4.0833 H 1 noname 0.0394 36 H17 2.0254 0.5406 -2.6275 H 1 noname 0.0394 37 H18 2.1456 -0.9660 -3.5797 H 1 noname 0.0394 38 H19 5.0658 -3.1999 -1.2884 H 1 noname 0.0233 39 H20 4.8883 -0.9956 -1.0417 H 1 noname 0.0233 40 H21 3.3428 -0.1147 -0.9819 H 1 noname 0.0233 41 H22 3.8745 -1.0752 0.4192 H 1 noname 0.0233 42 H23 3.6754 -4.3028 -1.4248 H 1 noname 0.0233 43 H24 4.0886 -3.5822 0.1494 H 1 noname 0.0233 44 H25 -1.6104 3.2095 -1.2413 H 1 noname 0.0638 45 H26 -4.9626 0.9049 -0.2042 H 1 noname 0.0638 @BOND 1 1 19 1 2 6 2 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 5 1 7 3 6 1 8 3 8 1 9 4 7 1 10 4 22 1 11 4 23 1 12 5 7 1 13 5 20 1 14 5 21 1 15 6 9 1 16 6 24 1 17 7 25 1 18 7 26 1 19 8 11 2 20 8 12 1 21 9 10 1 22 9 27 1 23 9 28 1 24 10 15 1 25 10 16 1 26 10 29 1 27 11 17 1 28 11 30 1 29 12 18 2 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 42 1 39 15 43 1 40 16 39 1 41 16 40 1 42 16 41 1 43 17 19 2 44 17 44 1 45 18 19 1 46 18 45 1 @SUBSTRUCTURE 1 noname 1