@MOLECULE CatS_1 77 82 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.3296 -6.0420 1.6749 C.ar 1 <0> 0.0000 2 C2 -0.9917 -4.8924 3.3391 C.ar 1 <0> 0.0000 3 C3 1.2447 -6.4152 2.6592 C.ar 1 <0> 0.0000 4 C4 -0.0767 -5.2656 4.3235 C.ar 1 <0> 0.0000 5 C5 2.5993 -2.1603 5.3615 C.ar 1 <0> 0.0000 6 C6 -0.2090 0.0592 5.8895 C.2 1 <0> 0.0000 7 C7 2.9042 -2.8236 4.1723 C.ar 1 <0> 0.0000 8 C8 1.0266 -1.8815 3.0712 C.ar 1 <0> 0.0000 9 C9 0.6643 -1.1902 4.2247 C.ar 1 <0> 0.0000 10 C10 -0.7886 -5.2805 2.0148 C.ar 1 <0> 0.0000 11 C11 -0.3883 -0.3018 4.5736 C.2 1 <0> 0.0000 12 C12 -2.8736 -5.6091 0.5856 C.2 1 <0> 0.0000 13 C13 1.0416 -6.0270 3.9835 C.ar 1 <0> 0.0000 14 C14 1.4658 -1.3463 5.3546 C.ar 1 <0> 0.0000 15 C15 -1.7335 -4.8961 0.9983 C.2 1 <0> 0.0000 16 C16 -3.4193 -4.8262 -0.4029 C.2 1 <0> 0.0000 17 C17 -3.4540 -6.9057 1.0074 C.3 1 <0> 0.0000 18 C18 -4.6553 -5.1243 -1.1584 C.3 1 <0> 0.0000 19 C19 -0.9841 0.9739 2.4696 C.3 1 <0> 0.0000 20 C20 -2.4000 -0.9964 3.2017 C.3 1 <0> 0.0000 21 C21 -4.9847 -6.6188 -0.9875 C.3 1 <0> 0.0000 22 C22 -2.1165 1.4338 1.5601 C.3 1 <0> 0.0000 23 C23 -3.5187 -0.5168 2.2855 C.3 1 <0> 0.0000 24 C24 -1.5119 0.1688 3.6683 C.3 1 <0> 0.0000 25 C25 -4.5911 -9.6452 0.1866 C.3 1 <0> 0.0000 26 C26 -2.7906 -2.6166 -1.4206 C.3 1 <0> 0.0000 27 C27 -2.3156 -0.5922 0.0680 C.3 1 <0> 0.0000 28 C28 -3.3636 -1.3846 -0.7120 C.3 1 <0> 0.0000 29 C29 2.0199 -6.4277 5.0354 C.3 1 <0> 0.0000 30 N1 -1.5734 -3.7489 0.3267 N.2 1 <0> 0.0000 31 N2 0.9127 -0.5760 6.3522 N.pl3 1 <0> 0.0000 32 N3 -2.6201 -3.7332 -0.5220 N.pl3 1 <0> 0.0000 33 N4 2.1300 -2.6899 3.0353 N.ar 1 <0> 0.0000 34 N5 -4.8607 -7.0184 0.4640 N.pl3 1 <0> 0.0000 35 N6 -2.9644 0.2657 1.1207 N.4 1 <0> 0.0000 36 O1 2.4422 -3.3138 1.9687 O.3 1 <0> 0.0000 37 O2 -6.9414 -8.5035 0.1806 O.2 1 <0> 0.0000 38 O3 -5.6342 -8.5975 2.3411 O.2 1 <0> 0.0000 39 O4 -3.9655 -0.5288 -1.6836 O.3 1 <0> 0.0000 40 F1 3.0626 -7.1705 4.5590 F 1 <0> 0.0000 41 F2 2.5999 -5.3690 5.6745 F 1 <0> 0.0000 42 F3 1.4522 -7.1834 6.0202 F 1 <0> 0.0000 43 S1 -5.6908 -8.4525 0.9039 S.o2 1 <0> 0.0000 44 H1 0.5029 -6.3521 0.6471 H 1 <0> 0.0000 45 H2 -1.8586 -4.2988 3.6200 H 1 <0> 0.0000 46 H3 2.1128 -7.0091 2.3861 H 1 <0> 0.0000 47 H4 -0.2422 -4.9593 5.3530 H 1 <0> 0.0000 48 H5 3.2167 -2.2745 6.2451 H 1 <0> 0.0000 49 H6 -0.7764 0.7116 6.5388 H 1 <0> 0.0000 50 H7 3.7574 -3.4787 4.0625 H 1 <0> 0.0000 51 H8 0.4758 -1.8332 2.1401 H 1 <0> 0.0000 52 H9 -2.8492 -7.7334 0.6216 H 1 <0> 0.0000 53 H10 -3.4952 -6.9620 2.1004 H 1 <0> 0.0000 54 H11 -5.4763 -4.5183 -0.7567 H 1 <0> 0.0000 55 H12 -4.5471 -4.8877 -2.2219 H 1 <0> 0.0000 56 H13 -0.2624 0.3763 1.8982 H 1 <0> 0.0000 57 H14 -0.4335 1.8535 2.8265 H 1 <0> 0.0000 58 H15 -2.8412 -1.4988 4.0719 H 1 <0> 0.0000 59 H16 -1.7939 -1.7547 2.6894 H 1 <0> 0.0000 60 H17 -6.0069 -6.8006 -1.3371 H 1 <0> 0.0000 61 H18 -4.3015 -7.2374 -1.5829 H 1 <0> 0.0000 62 H19 -2.7749 2.1407 2.0812 H 1 <0> 0.0000 63 H20 -1.7370 1.9248 0.6560 H 1 <0> 0.0000 64 H21 -4.0940 -1.3556 1.8756 H 1 <0> 0.0000 65 H22 -4.2117 0.1418 2.8244 H 1 <0> 0.0000 66 H23 -2.1368 0.8469 4.2835 H 1 <0> 0.0000 67 H24 -4.9885 -10.6422 0.3837 H 1 <0> 0.0000 68 H25 -4.5362 -9.4609 -0.8873 H 1 <0> 0.0000 69 H26 -3.6085 -9.5275 0.6459 H 1 <0> 0.0000 70 H27 -1.8081 -2.4094 -1.8613 H 1 <0> 0.0000 71 H28 -3.4557 -2.9565 -2.2235 H 1 <0> 0.0000 72 H29 -1.6102 -1.2485 0.5857 H 1 <0> 0.0000 73 H30 -1.7691 0.0952 -0.5847 H 1 <0> 0.0000 74 H31 -4.1558 -1.6875 -0.0168 H 1 <0> 0.0000 75 H32 1.2807 -0.4924 7.2898 H 1 <0> 0.0000 76 H33 -3.7848 0.6842 0.6593 H 1 <0> 0.0000 77 H34 -4.3138 0.2340 -1.1980 H 1 <0> 0.0000 @BOND 1 1 3 ar 2 1 10 ar 3 2 4 ar 4 2 10 ar 5 3 13 ar 6 4 13 ar 7 5 7 ar 8 5 14 ar 9 6 11 2 10 6 31 1 11 7 33 ar 12 8 9 ar 13 8 33 ar 14 9 11 1 15 9 14 ar 16 10 15 1 17 11 24 1 18 12 15 1 19 12 16 2 20 12 17 1 21 13 29 1 22 14 31 1 23 15 30 2 24 16 18 1 25 16 32 1 26 17 34 1 27 18 21 1 28 19 22 1 29 19 24 1 30 20 23 1 31 20 24 1 32 21 34 1 33 22 35 1 34 23 35 1 35 25 43 1 36 26 28 1 37 26 32 1 38 27 28 1 39 27 35 1 40 28 39 1 41 29 40 1 42 29 41 1 43 29 42 1 44 30 32 1 45 33 36 1 46 34 43 1 47 37 43 2 48 38 43 2 49 1 44 1 50 2 45 1 51 3 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 7 50 1 56 8 51 1 57 17 52 1 58 17 53 1 59 18 54 1 60 18 55 1 61 19 56 1 62 19 57 1 63 20 58 1 64 20 59 1 65 21 60 1 66 21 61 1 67 22 62 1 68 22 63 1 69 23 64 1 70 23 65 1 71 24 66 1 72 25 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 27 72 1 78 27 73 1 79 28 74 1 80 31 75 1 81 35 76 1 82 39 77 1