@MOLECULE CatS_8 86 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 1.8060 -5.5467 3.2960 C.ar 1 <0> 0.0000 2 C2 2.0418 -6.8627 2.8984 C.ar 1 <0> 0.0000 3 C3 -4.8128 -9.8229 2.0108 C.ar 1 <0> 0.0000 4 C4 -3.1686 -11.5216 1.5128 C.ar 1 <0> 0.0000 5 C5 -5.5683 -10.2318 0.9119 C.ar 1 <0> 0.0000 6 C6 -3.9241 -11.9306 0.4139 C.ar 1 <0> 0.0000 7 C7 -0.2718 -6.2291 4.3226 C.ar 1 <0> 0.0000 8 C8 0.6492 -5.2299 4.0081 C.ar 1 <0> 0.0000 9 C9 0.2485 -3.3981 5.7350 C.2 1 <0> 0.0000 10 C10 -3.6130 -10.4677 2.3113 C.ar 1 <0> 0.0000 11 C11 1.1208 -7.8619 3.2129 C.ar 1 <0> 0.0000 12 C12 -0.0361 -7.5451 3.9250 C.ar 1 <0> 0.0000 13 C13 -5.1239 -11.2857 0.1134 C.ar 1 <0> 0.0000 14 C14 0.4067 -3.8713 4.4199 C.2 1 <0> 0.0000 15 C15 0.0336 -2.0496 5.5828 C.2 1 <0> 0.0000 16 C16 0.2636 -4.0740 7.0538 C.3 1 <0> 0.0000 17 C17 -0.1760 -1.0784 6.6783 C.3 1 <0> 0.0000 18 C18 -4.3130 -3.5356 3.9354 C.3 1 <0> 0.0000 19 C19 -3.2083 -4.3697 1.8424 C.3 1 <0> 0.0000 20 C20 -0.5525 -1.8540 7.9543 C.3 1 <0> 0.0000 21 C21 -3.9238 -2.1124 3.5235 C.3 1 <0> 0.0000 22 C22 -2.8557 -2.9187 1.5003 C.3 1 <0> 0.0000 23 C23 -4.4628 -4.4914 2.7330 C.3 1 <0> 0.0000 24 C24 -4.5865 -5.9378 3.2441 C.3 1 <0> 0.0000 25 C25 -5.7347 -4.1597 1.9294 C.3 1 <0> 0.0000 26 C26 -1.1034 -4.5131 9.7759 C.3 1 <0> 0.0000 27 C27 -2.7997 -10.0285 3.4945 C.3 1 <0> 0.0000 28 C28 -1.0362 -8.5984 4.2729 C.3 1 <0> 0.0000 29 C29 -0.0801 -0.4994 3.5852 C.3 1 <0> 0.0000 30 C30 -2.3108 -0.7420 2.3746 C.3 1 <0> 0.0000 31 C31 -1.5471 -0.0574 3.5134 C.3 1 <0> 0.0000 32 C32 1.3937 -9.2632 2.7742 C.3 1 <0> 0.0000 33 N1 0.3050 -2.8971 3.5071 N.2 1 <0> 0.0000 34 N2 0.0782 -1.7947 4.2484 N.pl3 1 <0> 0.0000 35 N3 0.3754 -3.0310 8.1430 N.pl3 1 <0> 0.0000 36 N4 -2.6979 -2.1106 2.7157 N.3 1 <0> 0.0000 37 N5 -1.8332 -8.9898 3.1391 N.3 1 <0> 0.0000 38 O1 0.3801 -2.5573 10.6710 O.2 1 <0> 0.0000 39 O2 1.5062 -4.6438 9.7970 O.2 1 <0> 0.0000 40 O3 -1.5779 1.3526 3.2796 O.3 1 <0> 0.0000 41 F1 -5.8506 -11.6803 -0.9403 F 1 <0> 0.0000 42 F2 2.5653 -9.4013 2.0873 F 1 <0> 0.0000 43 F3 1.4782 -10.1509 3.8078 F 1 <0> 0.0000 44 F4 0.4236 -9.7511 1.9486 F 1 <0> 0.0000 45 S1 0.4503 -3.6582 9.7368 S.o2 1 <0> 0.0000 46 H1 2.5339 -4.7792 3.0442 H 1 <0> 0.0000 47 H2 2.9466 -7.0994 2.3445 H 1 <0> 0.0000 48 H3 -5.1668 -9.0002 2.6267 H 1 <0> 0.0000 49 H4 -2.2352 -12.0301 1.7394 H 1 <0> 0.0000 50 H5 -6.5026 -9.7304 0.6783 H 1 <0> 0.0000 51 H6 -3.5782 -12.7507 -0.2082 H 1 <0> 0.0000 52 H7 -1.1765 -5.9880 4.8775 H 1 <0> 0.0000 53 H8 -0.6588 -4.6475 7.1947 H 1 <0> 0.0000 54 H9 1.1256 -4.7460 7.1225 H 1 <0> 0.0000 55 H10 0.7537 -0.5216 6.8469 H 1 <0> 0.0000 56 H11 -0.9642 -0.3582 6.4359 H 1 <0> 0.0000 57 H12 -3.5415 -3.9213 4.6161 H 1 <0> 0.0000 58 H13 -5.2447 -3.5023 4.5139 H 1 <0> 0.0000 59 H14 -3.3429 -4.9383 0.9138 H 1 <0> 0.0000 60 H15 -2.3488 -4.8207 2.3577 H 1 <0> 0.0000 61 H16 -0.4788 -1.1807 8.8153 H 1 <0> 0.0000 62 H17 -1.5835 -2.2243 7.8934 H 1 <0> 0.0000 63 H18 -4.7518 -1.6328 2.9866 H 1 <0> 0.0000 64 H19 -3.7600 -1.5304 4.4391 H 1 <0> 0.0000 65 H20 -1.9127 -2.9252 0.9398 H 1 <0> 0.0000 66 H21 -3.6166 -2.4899 0.8363 H 1 <0> 0.0000 67 H22 -4.6917 -6.6081 2.3976 H 1 <0> 0.0000 68 H23 -5.4588 -6.0172 3.8841 H 1 <0> 0.0000 69 H24 -3.6953 -6.1955 3.8064 H 1 <0> 0.0000 70 H25 -5.8155 -4.8444 1.0925 H 1 <0> 0.0000 71 H26 -5.6694 -3.1406 1.5647 H 1 <0> 0.0000 72 H27 -6.6003 -4.2642 2.5741 H 1 <0> 0.0000 73 H28 -1.2136 -4.9826 10.7546 H 1 <0> 0.0000 74 H29 -1.9003 -3.7870 9.6082 H 1 <0> 0.0000 75 H30 -1.1012 -5.2676 8.9878 H 1 <0> 0.0000 76 H31 -3.4483 -9.6303 4.2824 H 1 <0> 0.0000 77 H32 -2.2449 -10.8693 3.9239 H 1 <0> 0.0000 78 H33 -0.5411 -9.5002 4.6573 H 1 <0> 0.0000 79 H34 -1.7247 -8.2544 5.0559 H 1 <0> 0.0000 80 H35 0.5234 0.2275 4.1424 H 1 <0> 0.0000 81 H36 0.3643 -0.6052 2.5889 H 1 <0> 0.0000 82 H37 -3.2090 -0.1617 2.1320 H 1 <0> 0.0000 83 H38 -1.6989 -0.7489 1.4650 H 1 <0> 0.0000 84 H39 -2.0522 -0.2414 4.4696 H 1 <0> 0.0000 85 H40 -2.3461 -8.1811 2.7732 H 1 <0> 0.0000 86 H41 -2.5131 1.6011 3.2394 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 1 8 ar 3 2 11 ar 4 3 5 ar 5 3 10 ar 6 4 6 ar 7 4 10 ar 8 5 13 ar 9 6 13 ar 10 7 8 ar 11 7 12 ar 12 8 14 1 13 9 14 1 14 9 15 2 15 9 16 1 16 10 27 1 17 11 12 ar 18 11 32 1 19 12 28 1 20 13 41 1 21 14 33 2 22 15 17 1 23 15 34 1 24 16 35 1 25 17 20 1 26 18 21 1 27 18 23 1 28 19 22 1 29 19 23 1 30 20 35 1 31 21 36 1 32 22 36 1 33 23 24 1 34 23 25 1 35 26 45 1 36 27 37 1 37 28 37 1 38 29 31 1 39 29 34 1 40 30 31 1 41 30 36 1 42 31 40 1 43 32 42 1 44 32 43 1 45 32 44 1 46 33 34 1 47 35 45 1 48 38 45 2 49 39 45 2 50 1 46 1 51 2 47 1 52 3 48 1 53 4 49 1 54 5 50 1 55 6 51 1 56 7 52 1 57 16 53 1 58 16 54 1 59 17 55 1 60 17 56 1 61 18 57 1 62 18 58 1 63 19 59 1 64 19 60 1 65 20 61 1 66 20 62 1 67 21 63 1 68 21 64 1 69 22 65 1 70 22 66 1 71 24 67 1 72 24 68 1 73 24 69 1 74 25 70 1 75 25 71 1 76 25 72 1 77 26 73 1 78 26 74 1 79 26 75 1 80 27 76 1 81 27 77 1 82 28 78 1 83 28 79 1 84 29 80 1 85 29 81 1 86 30 82 1 87 30 83 1 88 31 84 1 89 37 85 1 90 40 86 1