@MOLECULE 50341222 48 53 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 0.0144 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 0.0165 13 C10 -0.7235 1.0865 -0.1541 C.2 1 noname 0.0113 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 0.0401 17 C13 -0.2379 -2.6130 -0.4523 C.2 1 noname -0.0116 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 -0.2436 21 C16 -3.0877 -2.3853 -0.3437 C.2 1 noname -0.0082 22 C17 -1.0310 -3.7516 -0.7697 C.2 1 noname -0.0331 23 C18 -2.4547 -3.6158 -0.6478 C.2 1 noname -0.0284 24 C19 -0.3712 -4.9429 -1.2838 C.2 1 noname -0.0129 25 C20 -0.9587 -6.2482 -1.2031 C.2 1 noname 0.0035 26 C21 0.9197 -4.8894 -1.9538 C.2 1 noname -0.0214 27 N3 -0.2882 -7.3336 -1.7215 N.2 1 noname -0.2447 28 C22 1.6158 -6.0050 -2.4849 C.2 1 noname 0.0063 29 C23 0.9440 -7.2484 -2.3293 C.2 1 noname 0.0246 30 C24 3.0011 -5.9724 -2.5934 C.2 1 noname -0.0398 31 C25 1.5526 -8.4095 -2.7913 C.2 1 noname -0.0164 32 C26 3.7297 -7.1554 -2.5499 C.2 1 noname -0.0589 33 C27 2.9979 -8.3743 -2.8888 C.2 1 noname -0.0523 34 H1 2.7590 0.0047 2.4300 H 1 noname 0.0656 35 H2 4.1252 -3.9136 -0.4849 H 1 noname 0.0654 36 H3 2.2449 -2.4182 -1.1950 H 1 noname 0.0640 37 H4 1.8578 3.3197 -0.6481 H 1 noname 0.0675 38 H5 0.8449 -2.7232 -0.3929 H 1 noname 0.0636 39 H6 -2.6929 2.0675 0.0392 H 1 noname 0.0846 40 H7 -0.6366 3.2616 -0.3266 H 1 noname 0.0631 41 H8 -4.1706 -2.3057 -0.2489 H 1 noname 0.0645 42 H9 -3.0871 -4.4915 -0.7936 H 1 noname 0.0629 43 H10 -1.9308 -6.4180 -0.7400 H 1 noname 0.0846 44 H11 1.4112 -3.9233 -2.0687 H 1 noname 0.0636 45 H12 3.5162 -5.0192 -2.7127 H 1 noname 0.0629 46 H13 0.9465 -9.2761 -3.0554 H 1 noname 0.0645 47 H14 4.7839 -7.1294 -2.2739 H 1 noname 0.0622 48 H15 3.5345 -9.2645 -3.2170 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 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 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 28 29 1 35 29 31 2 36 30 32 1 37 31 33 1 38 32 33 2 39 4 34 1 40 6 35 1 41 8 36 1 42 15 37 1 43 17 38 1 44 18 39 1 45 19 40 1 46 21 41 1 47 23 42 1 48 25 43 1 49 26 44 1 50 30 45 1 51 31 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1