@MOLECULE 76972919 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3590 4.1912 0.0412 Cl 1 noname -0.0514 2 S1 2.5486 1.3212 0.1767 S.3 1 noname -0.1429 3 F1 -9.3155 0.7652 -6.1728 F 1 noname -0.1567 4 N1 -3.8182 0.4890 -3.3543 N.3 1 noname -0.2989 5 N2 -2.0147 -0.4700 0.1588 N.3 1 noname -0.0998 6 N3 -0.3095 -2.0367 0.4735 N.2 1 noname -0.2248 7 N4 1.9487 -1.4611 0.3064 N.2 1 noname -0.2170 8 N5 -9.4565 4.1080 -5.5327 N.1 1 noname -0.1803 9 C1 -2.5280 -0.9835 -1.0849 C.3 1 noname 0.0152 10 C2 -4.0851 -0.8741 -1.1605 C.3 1 noname -0.0244 11 C3 -1.7056 -0.4186 -2.3071 C.3 1 noname -0.0244 12 C4 -4.6375 -0.5159 -2.5826 C.3 1 noname 0.0001 13 C5 -2.4028 0.7962 -2.9603 C.3 1 noname 0.0001 14 C6 -4.5703 1.7362 -3.4816 C.3 1 noname 0.0235 15 C7 -5.8206 1.4804 -4.1907 C.2 1 noname -0.0401 16 C8 -0.7055 -0.7192 0.4231 C.2 1 noname 0.0568 17 C9 0.2570 0.3100 0.3777 C.2 1 noname 0.0250 18 C10 -6.7081 2.5224 -4.4327 C.2 1 noname 0.0031 19 C11 -6.1234 0.1947 -4.6238 C.2 1 noname -0.0296 20 C12 1.5877 -0.1524 0.3136 C.2 1 noname 0.0899 21 C13 -7.8985 2.2788 -5.1078 C.2 1 noname 0.0442 22 C14 0.0874 1.7207 0.2801 C.2 1 noname 0.0336 23 C15 -7.3138 -0.0489 -5.2989 C.2 1 noname 0.0051 24 C16 -8.2013 0.9932 -5.5409 C.2 1 noname 0.0610 25 C17 0.9896 -2.4279 0.4076 C.2 1 noname 0.0599 26 C18 1.2447 2.5125 0.1636 C.2 1 noname 0.0681 27 C19 -8.7234 3.2473 -5.3328 C.1 1 noname 0.0779 28 H1 -2.2578 -2.0394 -1.0996 H 1 noname 0.0469 29 H2 -4.5318 -1.8090 -0.8221 H 1 noname 0.0295 30 H3 -4.3614 -0.0435 -0.5110 H 1 noname 0.0295 31 H4 -1.5735 -1.2047 -3.0505 H 1 noname 0.0295 32 H5 -0.6968 -0.1528 -1.9915 H 1 noname 0.0295 33 H6 -5.6631 -0.1574 -2.4944 H 1 noname 0.0431 34 H7 -4.5625 -1.4500 -3.1393 H 1 noname 0.0431 35 H8 -2.3931 1.6370 -2.2667 H 1 noname 0.0431 36 H9 -1.8506 1.1675 -3.8237 H 1 noname 0.0431 37 H10 -4.7894 2.1312 -2.4896 H 1 noname 0.0481 38 H11 -3.9784 2.4621 -4.0391 H 1 noname 0.0481 39 H12 -2.1781 0.4850 0.2063 H 1 noname 0.1299 40 H13 -6.4859 3.4658 -4.1149 H 1 noname 0.0640 41 H14 -5.4721 -0.5699 -4.4463 H 1 noname 0.0627 42 H15 -0.8412 2.1425 0.2942 H 1 noname 0.0655 43 H16 -7.5360 -0.9923 -5.6168 H 1 noname 0.0653 44 H17 1.2417 -3.4159 0.4329 H 1 noname 0.1062 @BOND 1 1 26 1 2 2 20 1 3 2 26 1 4 3 24 1 5 4 12 1 6 4 13 1 7 4 14 1 8 5 9 1 9 5 16 1 10 5 39 1 11 6 16 1 12 6 25 2 13 7 20 2 14 7 25 1 15 8 27 3 16 9 10 1 17 9 11 1 18 9 28 1 19 10 12 1 20 10 29 1 21 10 30 1 22 11 13 1 23 11 31 1 24 11 32 1 25 12 33 1 26 12 34 1 27 13 35 1 28 13 36 1 29 14 15 1 30 14 37 1 31 14 38 1 32 15 18 2 33 15 19 1 34 16 17 2 35 17 20 1 36 17 22 1 37 18 21 1 38 18 40 1 39 19 23 2 40 19 41 1 41 21 24 2 42 21 27 1 43 22 26 2 44 22 42 1 45 23 24 1 46 23 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1