@MOLECULE 50341216 44 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1042 -1.2360 3.5257 Cl 1 noname -0.0634 2 C1 4.2208 -1.5886 2.1324 C.2 1 noname 0.0452 3 C2 4.5814 -2.6982 1.2920 C.2 1 noname 0.0546 4 C3 3.0859 -0.7857 1.7543 C.2 1 noname 0.0170 5 F1 5.6068 -3.4256 1.6265 F 1 noname -0.1579 6 C4 3.8611 -3.0359 0.1049 C.2 1 noname 0.0094 7 C5 2.3759 -1.0099 0.4979 C.2 1 noname -0.0118 8 C6 2.7807 -2.1758 -0.2772 C.2 1 noname -0.0129 9 N1 1.4445 -0.0515 0.0063 N.3 1 noname -0.1148 10 C7 0.0376 -0.1538 -0.1056 C.2 1 noname 0.0143 11 C8 2.0518 1.1682 -0.2801 C.2 1 noname 0.1014 12 C9 -0.7716 -1.3394 -0.2075 C.2 1 noname 0.0164 13 C10 -0.7235 1.0865 -0.1541 C.2 1 noname 0.0114 14 O1 3.2952 1.1919 -0.4064 O.2 1 noname -0.2762 15 C11 1.3421 2.3830 -0.4365 C.2 1 noname 0.0510 16 C12 -2.2136 -1.2655 -0.1717 C.2 1 noname 0.0380 17 C13 -0.2379 -2.6130 -0.4523 C.2 1 noname -0.0136 18 C14 -2.1342 1.1352 -0.0443 C.2 1 noname 0.0094 19 C15 -0.0626 2.3351 -0.3076 C.2 1 noname 0.0024 20 N2 -2.8071 -0.0476 -0.0446 N.2 1 noname -0.2437 21 C16 -3.0877 -2.3853 -0.3437 C.2 1 noname -0.0085 22 C17 -1.0310 -3.7516 -0.7697 C.2 1 noname -0.0334 23 C18 -2.4547 -3.6158 -0.6478 C.2 1 noname -0.0305 24 C19 -0.3712 -4.9429 -1.2838 C.2 1 noname -0.0429 25 C20 -0.9587 -6.2482 -1.2031 C.2 1 noname 0.0045 26 C21 0.9197 -4.8894 -1.9538 C.2 1 noname -0.0333 27 N3 -0.2882 -7.3336 -1.7215 N.2 1 noname -0.2660 28 C22 1.6158 -6.0050 -2.4849 C.2 1 noname -0.0342 29 C23 0.9440 -7.2484 -2.3293 C.2 1 noname 0.0219 30 N4 1.5252 -8.3660 -2.7862 N.3 1 noname -0.1197 31 H1 2.7590 0.0047 2.4300 H 1 noname 0.0656 32 H2 4.1252 -3.9136 -0.4849 H 1 noname 0.0654 33 H3 2.2449 -2.4182 -1.1950 H 1 noname 0.0640 34 H4 1.8578 3.3197 -0.6481 H 1 noname 0.0675 35 H5 0.8449 -2.7232 -0.3929 H 1 noname 0.0636 36 H6 -2.6929 2.0675 0.0392 H 1 noname 0.0846 37 H7 -0.6366 3.2616 -0.3266 H 1 noname 0.0631 38 H8 -4.1706 -2.3057 -0.2489 H 1 noname 0.0645 39 H9 -3.0871 -4.4915 -0.7936 H 1 noname 0.0629 40 H10 -1.9308 -6.4180 -0.7400 H 1 noname 0.0846 41 H11 1.4112 -3.9233 -2.0687 H 1 noname 0.0630 42 H12 2.5866 -5.9143 -2.9721 H 1 noname 0.0656 43 H13 0.9682 -9.1908 -2.9583 H 1 noname 0.1257 44 H14 2.5203 -8.3836 -2.9583 H 1 noname 0.1257 @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 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 4 31 1 36 6 32 1 37 8 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 21 38 1 43 23 39 1 44 25 40 1 45 26 41 1 46 28 42 1 47 30 43 1 48 30 44 1 @SUBSTRUCTURE 1 noname 1