@MOLECULE CatS_4 79 84 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 8.9697 -3.2757 3.6722 C.ar 1 <0> 0.0000 2 C2 7.3333 -0.5433 -3.4523 C.ar 1 <0> 0.0000 3 C3 9.5752 -0.5291 -2.5518 C.ar 1 <0> 0.0000 4 C4 1.5120 -0.5974 -6.0965 C.ar 1 <0> 0.0000 5 C5 7.6587 0.5317 -4.2794 C.ar 1 <0> 0.0000 6 C6 9.9006 0.5459 -3.3789 C.ar 1 <0> 0.0000 7 C7 10.1540 -3.3199 2.9366 C.ar 1 <0> 0.0000 8 C8 0.5738 -1.5384 -6.5305 C.ar 1 <0> 0.0000 9 C9 7.7145 -3.8356 1.6852 C.ar 1 <0> 0.0000 10 C10 0.4123 -2.5118 -4.2952 C.ar 1 <0> 0.0000 11 C11 7.7500 -3.5336 3.0465 C.ar 1 <0> 0.0000 12 C12 8.2916 -1.0737 -2.5884 C.ar 1 <0> 0.0000 13 C13 8.8988 -3.8797 0.9496 C.ar 1 <0> 0.0000 14 C14 1.8778 -0.6376 -4.7661 C.ar 1 <0> 0.0000 15 C15 1.3390 -1.5750 -3.8838 C.ar 1 <0> 0.0000 16 C16 8.9423 1.0763 -4.2427 C.ar 1 <0> 0.0000 17 C17 0.0300 -2.4854 -5.6395 C.ar 1 <0> 0.0000 18 C18 10.1186 -3.6219 1.5753 C.ar 1 <0> 0.0000 19 C19 6.3397 -4.3115 4.8644 C.2 1 <0> 0.0000 20 C20 5.0845 -4.2004 5.6077 C.2 1 <0> 0.0000 21 C21 6.4995 -3.4878 3.8247 C.2 1 <0> 0.0000 22 C22 5.4090 -2.5202 3.4870 C.2 1 <0> 0.0000 23 C23 2.8176 -0.2676 -2.6954 C.2 1 <0> 0.0000 24 C24 7.9447 -2.2188 -1.7077 C.2 1 <0> 0.0000 25 C25 1.0099 -1.2292 -0.3406 C.3 1 <0> 0.0000 26 C26 2.8649 -2.8191 -0.9055 C.3 1 <0> 0.0000 27 C27 0.7922 -2.0094 0.9571 C.3 1 <0> 0.0000 28 C28 2.5868 -3.5460 0.4113 C.3 1 <0> 0.0000 29 C29 1.6108 -2.1193 -1.4288 C.3 1 <0> 0.0000 30 C30 3.5376 1.2476 -4.6282 C.3 1 <0> 0.0000 31 C31 8.8188 -4.2062 -0.5068 C.3 1 <0> 0.0000 32 C32 1.8425 -2.3807 3.8873 C.3 1 <0> 0.0000 33 C33 3.1631 -1.6359 4.0717 C.3 1 <0> 0.0000 34 C34 1.8299 -3.3253 2.6875 C.3 1 <0> 0.0000 35 N1 4.1217 -3.3803 5.3628 N.2 1 <0> 0.0000 36 N2 1.9053 -1.3587 -2.6176 N.am 1 <0> 0.0000 37 N3 2.7811 0.1654 -4.0519 N.am 1 <0> 0.0000 38 N4 4.2828 -2.5339 4.3032 N.am 1 <0> 0.0000 39 N5 2.0429 -2.6264 1.4202 N.3 1 <0> 0.0000 40 N6 8.9987 -3.0433 -1.3362 N.am 1 <0> 0.0000 41 O1 5.5440 -1.7719 2.5175 O.2 1 <0> 0.0000 42 O2 3.4917 0.1997 -1.7873 O.2 1 <0> 0.0000 43 O3 6.7741 -2.3883 -1.3770 O.2 1 <0> 0.0000 44 F1 9.2549 2.1085 -5.0370 F 1 <0> 0.0000 45 Cl1 -1.1235 -3.6280 -6.2183 Cl 1 <0> 0.0000 46 Cl2 11.6041 -3.6660 0.6977 Cl 1 <0> 0.0000 47 H1 9.0135 -3.0398 4.7328 H 1 <0> 0.0000 48 H2 6.3301 -0.9600 -3.4890 H 1 <0> 0.0000 49 H3 10.3300 -0.9351 -1.8829 H 1 <0> 0.0000 50 H4 1.9262 0.1277 -6.7872 H 1 <0> 0.0000 51 H5 6.9129 0.9446 -4.9521 H 1 <0> 0.0000 52 H6 10.9000 0.9704 -3.3502 H 1 <0> 0.0000 53 H7 11.0965 -3.1161 3.4386 H 1 <0> 0.0000 54 H8 0.2673 -1.5292 -7.5744 H 1 <0> 0.0000 55 H9 6.7653 -4.0379 1.1931 H 1 <0> 0.0000 56 H10 -0.0021 -3.2376 -3.6036 H 1 <0> 0.0000 57 H11 7.0722 -5.0433 5.1808 H 1 <0> 0.0000 58 H12 4.9811 -4.8970 6.4556 H 1 <0> 0.0000 59 H13 0.0476 -0.8398 -0.6883 H 1 <0> 0.0000 60 H14 1.6564 -0.3692 -0.1459 H 1 <0> 0.0000 61 H15 3.6759 -2.0999 -0.7615 H 1 <0> 0.0000 62 H16 3.2050 -3.5469 -1.6494 H 1 <0> 0.0000 63 H17 0.3740 -1.3471 1.7264 H 1 <0> 0.0000 64 H18 0.0461 -2.7899 0.7630 H 1 <0> 0.0000 65 H19 1.8616 -4.3448 0.2119 H 1 <0> 0.0000 66 H20 3.5047 -4.0271 0.7743 H 1 <0> 0.0000 67 H21 0.8751 -2.8698 -1.7351 H 1 <0> 0.0000 68 H22 2.9754 2.1818 -4.5510 H 1 <0> 0.0000 69 H23 3.7420 1.0460 -5.6832 H 1 <0> 0.0000 70 H24 4.4893 1.3651 -4.1031 H 1 <0> 0.0000 71 H25 9.5878 -4.9374 -0.7883 H 1 <0> 0.0000 72 H26 7.8478 -4.6481 -0.7646 H 1 <0> 0.0000 73 H27 1.0379 -1.6434 3.7767 H 1 <0> 0.0000 74 H28 1.6248 -2.9616 4.7919 H 1 <0> 0.0000 75 H29 3.4021 -1.0213 3.1985 H 1 <0> 0.0000 76 H30 3.1000 -0.9759 4.9427 H 1 <0> 0.0000 77 H31 0.8578 -3.8234 2.6158 H 1 <0> 0.0000 78 H32 2.5998 -4.0978 2.7770 H 1 <0> 0.0000 79 H33 9.9317 -2.8714 -1.7036 H 1 <0> 0.0000 @BOND 1 1 7 ar 2 1 11 ar 3 2 5 ar 4 2 12 ar 5 3 6 ar 6 3 12 ar 7 4 8 ar 8 4 14 ar 9 5 16 ar 10 6 16 ar 11 7 18 ar 12 8 17 ar 13 9 11 ar 14 9 13 ar 15 10 15 ar 16 10 17 ar 17 11 21 1 18 12 24 1 19 13 18 ar 20 13 31 1 21 14 15 ar 22 14 37 1 23 15 36 1 24 16 44 1 25 17 45 1 26 18 46 1 27 19 20 1 28 19 21 2 29 20 35 2 30 21 22 1 31 22 38 am 32 22 41 2 33 23 36 am 34 23 37 am 35 23 42 2 36 24 40 am 37 24 43 2 38 25 27 1 39 25 29 1 40 26 28 1 41 26 29 1 42 27 39 1 43 28 39 1 44 29 36 1 45 30 37 1 46 31 40 1 47 32 33 1 48 32 34 1 49 33 38 1 50 34 39 1 51 35 38 1 52 1 47 1 53 2 48 1 54 3 49 1 55 4 50 1 56 5 51 1 57 6 52 1 58 7 53 1 59 8 54 1 60 9 55 1 61 10 56 1 62 19 57 1 63 20 58 1 64 25 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 30 70 1 76 31 71 1 77 31 72 1 78 32 73 1 79 32 74 1 80 33 75 1 81 33 76 1 82 34 77 1 83 34 78 1 84 40 79 1