@MOLECULE 76283707 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 5.3491 1.0958 -0.0141 S 1 noname -0.0605 2 F1 1.2135 -6.5675 9.0705 F 1 noname -0.1435 3 F2 2.6551 -5.8903 7.5547 F 1 noname -0.1435 4 F3 0.6875 -6.7832 6.9444 F 1 noname -0.1435 5 O1 5.9642 -0.0446 0.9311 O.2 1 noname -0.1924 6 O2 5.8876 1.0941 -1.5208 O.2 1 noname -0.1924 7 O3 -0.2027 -1.1646 0.0140 O.2 1 noname -0.2813 8 O4 10.5284 9.7884 5.3655 O.2 1 noname -0.2808 9 O5 6.4375 9.0469 4.2468 O.2 1 noname -0.2652 10 O6 0.6876 -4.6552 7.9374 O.3 1 noname -0.2102 11 N1 3.5873 1.0809 0.0053 N.3 1 noname 0.0103 12 N2 1.9463 -1.3712 2.6290 N.2 1 noname -0.2441 13 N3 0.0567 -2.1365 2.0661 N.3 1 noname 0.0459 14 N4 8.4340 8.1164 3.3121 N.3 1 noname -0.1204 15 N5 8.4256 8.9457 5.2893 N.3 1 noname 0.0952 16 C1 1.7355 -0.7732 1.3999 C.3 1 noname 0.1384 17 C2 1.6146 0.7665 1.6392 C.3 1 noname -0.0049 18 C3 2.8410 -1.2674 0.4147 C.3 1 noname -0.0049 19 C4 2.9619 1.4489 1.3384 C.3 1 noname 0.0190 20 C5 3.1865 -0.1996 -0.6296 C.3 1 noname 0.0190 21 C6 0.4350 -1.3527 1.0723 C.2 1 noname 0.0841 22 C7 5.7477 2.6987 0.6629 C.3 1 noname 0.0756 23 C8 0.9775 -2.1111 2.9995 C.2 1 noname -0.0284 24 C9 7.1811 3.0406 0.9088 C.3 1 noname -0.0096 25 C10 7.3698 4.3830 1.5410 C.2 1 noname -0.0618 26 C11 0.9131 -2.7405 4.2210 C.2 1 noname -0.0292 27 C12 9.6224 8.9131 3.3048 C.3 1 noname 0.1025 28 C13 8.7575 4.6659 1.6790 C.2 1 noname -0.0475 29 C14 6.3730 5.3375 1.9886 C.2 1 noname -0.0475 30 C15 8.1725 6.8903 2.6826 C.2 1 noname -0.0227 31 C16 9.0959 5.8906 2.2650 C.2 1 noname -0.0444 32 C17 6.8235 6.5601 2.5162 C.2 1 noname -0.0444 33 C18 9.6039 9.2364 4.7426 C.2 1 noname 0.0969 34 C19 9.3941 10.1426 2.3877 C.3 1 noname -0.0375 35 C20 10.9206 8.2311 2.8393 C.3 1 noname -0.0375 36 C21 -0.1969 -3.5490 4.5608 C.2 1 noname -0.0202 37 C22 1.9448 -2.5821 5.2424 C.2 1 noname -0.0202 38 C23 7.6359 8.6677 4.2860 C.2 1 noname 0.0844 39 C24 9.9414 3.7696 1.2731 C.3 1 noname 0.0005 40 C25 4.8818 5.3162 2.0224 C.3 1 noname 0.0005 41 C26 -0.3100 -4.1786 5.8110 C.2 1 noname -0.0114 42 C27 1.9504 -3.1680 6.5570 C.2 1 noname -0.0114 43 C28 0.7689 -3.9745 6.7612 C.2 1 noname 0.0129 44 C29 1.3121 -5.9571 7.8508 C.3 1 noname 0.5273 45 H1 2.5476 -2.1730 -0.1155 H 1 noname 0.0310 46 H2 3.7522 -1.5251 0.9591 H 1 noname 0.0310 47 H3 0.8383 1.2134 1.0137 H 1 noname 0.0310 48 H4 1.3271 0.9796 2.6831 H 1 noname 0.0310 49 H5 2.3423 -0.0242 -1.2954 H 1 noname 0.0446 50 H6 3.9545 -0.6450 -1.2708 H 1 noname 0.0446 51 H7 2.7913 2.5268 1.4075 H 1 noname 0.0446 52 H8 3.6095 1.1814 2.1763 H 1 noname 0.0446 53 H9 5.2746 2.6863 1.6247 H 1 noname 0.0481 54 H10 5.2911 3.4234 0.0027 H 1 noname 0.0481 55 H11 -0.7630 -2.6485 2.0874 H 1 noname 0.1387 56 H12 7.5798 2.2453 1.5670 H 1 noname 0.0329 57 H13 7.6308 3.0132 -0.1001 H 1 noname 0.0329 58 H14 10.0713 5.9724 2.3847 H 1 noname 0.0642 59 H15 6.1607 7.2888 2.8102 H 1 noname 0.0642 60 H16 11.7784 8.8979 2.8325 H 1 noname 0.0254 61 H17 10.7720 7.9292 1.8021 H 1 noname 0.0254 62 H18 11.1469 7.3833 3.4842 H 1 noname 0.0254 63 H19 10.3051 10.7393 2.3609 H 1 noname 0.0254 64 H20 8.5721 10.7704 2.7301 H 1 noname 0.0254 65 H21 9.1635 9.7860 1.3801 H 1 noname 0.0254 66 H22 -0.9556 -3.6972 3.8914 H 1 noname 0.0631 67 H23 2.7545 -2.0029 5.0310 H 1 noname 0.0631 68 H24 8.1704 8.9542 6.2213 H 1 noname 0.1415 69 H25 10.5539 3.5258 2.1458 H 1 noname 0.0280 70 H26 9.7066 2.8003 0.8361 H 1 noname 0.0280 71 H27 10.5508 4.2709 0.5159 H 1 noname 0.0280 72 H28 4.3054 4.5178 1.5879 H 1 noname 0.0280 73 H29 4.4967 6.2742 1.6730 H 1 noname 0.0280 74 H30 4.6285 5.3596 3.0817 H 1 noname 0.0280 75 H31 -1.1085 -4.7829 6.0177 H 1 noname 0.0650 76 H32 2.7089 -3.0609 7.2397 H 1 noname 0.0650 @BOND 1 1 5 2 2 1 6 2 3 1 11 1 4 1 22 1 5 2 44 1 6 3 44 1 7 4 44 1 8 7 21 2 9 8 33 2 10 9 38 2 11 10 43 1 12 10 44 1 13 11 19 1 14 11 20 1 15 12 16 1 16 12 23 2 17 13 21 1 18 13 23 1 19 13 55 1 20 14 27 1 21 14 30 1 22 14 38 1 23 15 33 1 24 15 38 1 25 15 68 1 26 16 17 1 27 16 18 1 28 16 21 1 29 17 19 1 30 17 47 1 31 17 48 1 32 18 20 1 33 18 45 1 34 18 46 1 35 19 51 1 36 19 52 1 37 20 49 1 38 20 50 1 39 22 24 1 40 22 53 1 41 22 54 1 42 23 26 1 43 24 25 1 44 24 56 1 45 24 57 1 46 25 28 2 47 25 29 1 48 26 36 2 49 26 37 1 50 27 33 1 51 27 34 1 52 27 35 1 53 28 31 1 54 28 39 1 55 29 32 2 56 29 40 1 57 30 31 2 58 30 32 1 59 31 58 1 60 32 59 1 61 34 63 1 62 34 64 1 63 34 65 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 41 1 68 36 66 1 69 37 42 2 70 37 67 1 71 39 69 1 72 39 70 1 73 39 71 1 74 40 72 1 75 40 73 1 76 40 74 1 77 41 43 2 78 41 75 1 79 42 43 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1