@MOLECULE CatS_3 81 87 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 2.0278 5.5361 -0.7949 C.ar 1 <0> 0.0000 2 C2 2.6103 5.8378 -2.0423 C.ar 1 <0> 0.0000 3 C3 7.3019 -3.2131 7.8074 C.ar 1 <0> 0.0000 4 C4 6.9727 -5.5253 7.1891 C.ar 1 <0> 0.0000 5 C5 7.6407 -3.6074 9.1017 C.ar 1 <0> 0.0000 6 C6 7.3115 -5.9196 8.4834 C.ar 1 <0> 0.0000 7 C7 2.3025 4.3294 -0.1448 C.ar 1 <0> 0.0000 8 C8 3.4798 4.9391 -2.6670 C.ar 1 <0> 0.0000 9 C9 12.2838 -3.8998 3.4484 C.2 1 <0> 0.0000 10 C10 12.8142 -3.0896 5.4280 C.2 1 <0> 0.0000 11 C11 6.9679 -4.1720 6.8510 C.ar 1 <0> 0.0000 12 C12 7.4232 -3.0502 4.6074 C.2 1 <0> 0.0000 13 C13 7.6455 -4.9607 9.4397 C.ar 1 <0> 0.0000 14 C14 3.1637 3.4542 -0.7757 C.ar 1 <0> 0.0000 15 C15 3.7401 3.7527 -2.0111 C.ar 1 <0> 0.0000 16 C16 6.6189 -3.7644 5.5146 C.2 1 <0> 0.0000 17 C17 11.5581 -2.7689 3.7398 C.2 1 <0> 0.0000 18 C18 6.6309 -2.9168 3.4921 C.2 1 <0> 0.0000 19 C19 4.5011 1.6748 -1.3699 C.2 1 <0> 0.0000 20 C20 10.5467 -2.1377 2.8786 C.2 1 <0> 0.0000 21 C21 8.7994 -2.5051 4.7056 C.3 1 <0> 0.0000 22 C22 7.0190 -2.2433 2.2340 C.3 1 <0> 0.0000 23 C23 4.4850 1.2658 1.7237 C.3 1 <0> 0.0000 24 C24 2.5408 0.1995 0.5529 C.3 1 <0> 0.0000 25 C25 8.2244 -1.3341 2.5358 C.3 1 <0> 0.0000 26 C26 4.1202 0.4619 2.9730 C.3 1 <0> 0.0000 27 C27 2.2409 -0.5700 1.8405 C.3 1 <0> 0.0000 28 C28 3.2573 1.5170 0.8478 C.3 1 <0> 0.0000 29 C29 5.3207 2.6161 -3.6041 C.3 1 <0> 0.0000 30 C30 3.0287 -3.0736 3.5223 C.3 1 <0> 0.0000 31 C31 4.2922 -3.6675 2.8966 C.3 1 <0> 0.0000 32 C32 3.1708 -1.5846 3.8174 C.3 1 <0> 0.0000 33 C33 8.0091 -5.3813 10.8235 C.3 1 <0> 0.0000 34 N1 11.8932 -2.2692 4.9734 N.2 1 <0> 0.0000 35 N2 5.4145 -4.0621 5.0112 N.2 1 <0> 0.0000 36 N3 13.0844 -4.0925 4.5389 N.pl3 1 <0> 0.0000 37 N4 5.4521 -3.5322 3.7727 N.pl3 1 <0> 0.0000 38 N5 3.6207 2.1888 -0.3750 N.am 1 <0> 0.0000 39 N6 4.5580 2.6741 -2.3832 N.am 1 <0> 0.0000 40 N7 9.2400 -2.0214 3.3677 N.am 1 <0> 0.0000 41 N8 3.4670 -0.8049 2.6156 N.3 1 <0> 0.0000 42 O1 5.0857 0.5998 -1.3568 O.2 1 <0> 0.0000 43 O2 10.9348 -1.7466 1.7786 O.2 1 <0> 0.0000 44 F1 8.3135 -4.3378 11.6509 F 1 <0> 0.0000 45 F2 7.0169 -6.0665 11.4653 F 1 <0> 0.0000 46 F3 9.0993 -6.2021 10.8536 F 1 <0> 0.0000 47 H1 1.3548 6.2541 -0.3333 H 1 <0> 0.0000 48 H2 2.3784 6.7843 -2.5240 H 1 <0> 0.0000 49 H3 7.3023 -2.1541 7.5602 H 1 <0> 0.0000 50 H4 6.7147 -6.2849 6.4548 H 1 <0> 0.0000 51 H5 7.9005 -2.8539 9.8405 H 1 <0> 0.0000 52 H6 7.3129 -6.9760 8.7388 H 1 <0> 0.0000 53 H7 1.8513 4.1043 0.8144 H 1 <0> 0.0000 54 H8 3.9236 5.1774 -3.6265 H 1 <0> 0.0000 55 H9 12.3064 -4.5646 2.5967 H 1 <0> 0.0000 56 H10 13.3192 -3.0153 6.3804 H 1 <0> 0.0000 57 H11 8.8232 -1.6436 5.3819 H 1 <0> 0.0000 58 H12 9.4828 -3.2684 5.0869 H 1 <0> 0.0000 59 H13 7.3039 -3.0005 1.4942 H 1 <0> 0.0000 60 H14 6.1985 -1.6499 1.8182 H 1 <0> 0.0000 61 H15 4.9087 2.2277 2.0297 H 1 <0> 0.0000 62 H16 5.2578 0.7355 1.1607 H 1 <0> 0.0000 63 H17 3.1412 -0.4249 -0.1144 H 1 <0> 0.0000 64 H18 1.5986 0.4125 0.0374 H 1 <0> 0.0000 65 H19 8.6619 -0.9797 1.5971 H 1 <0> 0.0000 66 H20 7.9049 -0.4489 3.1006 H 1 <0> 0.0000 67 H21 5.0186 0.2822 3.5780 H 1 <0> 0.0000 68 H22 3.4383 1.0696 3.5806 H 1 <0> 0.0000 69 H23 1.5369 0.0249 2.4357 H 1 <0> 0.0000 70 H24 1.7407 -1.5180 1.6020 H 1 <0> 0.0000 71 H25 2.5725 2.1973 1.3642 H 1 <0> 0.0000 72 H26 6.3157 3.0403 -3.4460 H 1 <0> 0.0000 73 H27 4.8174 3.1836 -4.3915 H 1 <0> 0.0000 74 H28 5.4284 1.5792 -3.9335 H 1 <0> 0.0000 75 H29 2.7815 -3.6141 4.4448 H 1 <0> 0.0000 76 H30 2.1827 -3.2162 2.8384 H 1 <0> 0.0000 77 H31 4.5377 -3.1762 1.9479 H 1 <0> 0.0000 78 H32 4.1600 -4.7350 2.6834 H 1 <0> 0.0000 79 H33 2.2573 -1.1792 4.2641 H 1 <0> 0.0000 80 H34 3.9955 -1.4184 4.5178 H 1 <0> 0.0000 81 H35 13.7527 -4.8405 4.6661 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 1 7 ar 3 2 8 ar 4 3 5 ar 5 3 11 ar 6 4 6 ar 7 4 11 ar 8 5 13 ar 9 6 13 ar 10 7 14 ar 11 8 15 ar 12 9 17 2 13 9 36 1 14 10 34 2 15 10 36 1 16 11 16 1 17 12 16 1 18 12 18 2 19 12 21 1 20 13 33 1 21 14 15 ar 22 14 38 1 23 15 39 1 24 16 35 2 25 17 20 1 26 17 34 1 27 18 22 1 28 18 37 1 29 19 38 am 30 19 39 am 31 19 42 2 32 20 40 am 33 20 43 2 34 21 40 1 35 22 25 1 36 23 26 1 37 23 28 1 38 24 27 1 39 24 28 1 40 25 40 1 41 26 41 1 42 27 41 1 43 28 38 1 44 29 39 1 45 30 31 1 46 30 32 1 47 31 37 1 48 32 41 1 49 33 44 1 50 33 45 1 51 33 46 1 52 35 37 1 53 1 47 1 54 2 48 1 55 3 49 1 56 4 50 1 57 5 51 1 58 6 52 1 59 7 53 1 60 8 54 1 61 9 55 1 62 10 56 1 63 21 57 1 64 21 58 1 65 22 59 1 66 22 60 1 67 23 61 1 68 23 62 1 69 24 63 1 70 24 64 1 71 25 65 1 72 25 66 1 73 26 67 1 74 26 68 1 75 27 69 1 76 27 70 1 77 28 71 1 78 29 72 1 79 29 73 1 80 29 74 1 81 30 75 1 82 30 76 1 83 31 77 1 84 31 78 1 85 32 79 1 86 32 80 1 87 36 81 1