@MOLECULE 56 58 1 SMALL USER_CHARGES @ATOM 1 C1 0.2346 -6.3616 1.3614 C.3 1 noname -0.0524 2 C2 0.9542 -4.9959 1.2458 C.3 1 noname -0.0046 3 N1 1.3557 -4.5537 -0.1415 N.3 1 noname -0.3025 4 C3 2.3070 -5.5160 -0.8094 C.3 1 noname -0.0046 5 C4 2.4891 -5.3303 -2.3356 C.3 1 noname -0.0524 6 C5 1.8092 -3.1101 -0.1793 C.3 1 noname 0.0112 7 C6 0.6715 -2.0752 0.0394 C.3 1 noname 0.0158 8 N2 1.1164 -0.7102 0.0269 N.3 1 noname -0.0756 9 C7 0.2692 0.3649 0.1367 C.2 1 noname 0.0170 10 O1 -0.9593 0.1113 0.1479 O.2 1 noname -0.2945 11 C8 0.6798 1.7347 0.2760 C.2 1 noname -0.0085 12 C9 -0.1903 2.8262 0.4188 C.2 1 noname -0.0626 13 C10 -1.6663 2.8558 0.4077 C.3 1 noname 0.0148 14 N3 0.5344 3.9383 0.5695 N.2 1 noname -0.0495 15 C11 1.8502 3.6980 0.5053 C.2 1 noname -0.1177 16 C12 2.8708 4.6541 0.6240 C.2 1 noname -0.0057 17 C13 2.8310 6.0094 0.6609 C.2 1 noname 0.0512 18 C14 1.7698 6.9133 0.5985 C.2 1 noname 0.1009 19 O2 0.5573 6.7069 0.3869 O.2 1 noname -0.2753 20 N4 2.2062 8.1739 0.7613 N.3 1 noname -0.1350 21 C15 3.5303 8.1574 0.8546 C.2 1 noname -0.0030 22 C16 4.4289 9.2311 0.9715 C.2 1 noname -0.0133 23 C17 5.8072 8.9449 1.0083 C.2 1 noname 0.0071 24 C18 6.2609 7.6097 0.9232 C.2 1 noname 0.0281 25 F1 7.5417 7.3622 0.9344 F 1 noname -0.1655 26 C19 5.3373 6.5455 0.8170 C.2 1 noname 0.0207 27 C20 3.9519 6.8289 0.7831 C.2 1 noname 0.0045 28 C21 1.9733 2.2987 0.3161 C.2 1 noname -0.0110 29 C22 3.2332 1.5255 0.1703 C.3 1 noname 0.0141 30 H1 0.1014 -6.6142 2.4134 H 1 noname 0.0243 31 H2 -0.7396 -6.3012 0.8762 H 1 noname 0.0243 32 H3 0.8351 -7.1310 0.8762 H 1 noname 0.0243 33 H4 0.2287 -4.2516 1.5740 H 1 noname 0.0427 34 H5 1.8959 -5.1125 1.7821 H 1 noname 0.0427 35 H6 3.2790 -5.3039 -0.3640 H 1 noname 0.0427 36 H7 1.8504 -6.4972 -0.6796 H 1 noname 0.0427 37 H8 2.5464 -6.3070 -2.8162 H 1 noname 0.0243 38 H9 1.6408 -4.7766 -2.7380 H 1 noname 0.0243 39 H10 3.4082 -4.7766 -2.5272 H 1 noname 0.0243 40 H11 2.4871 -3.0009 0.6671 H 1 noname 0.0443 41 H12 2.1743 -2.9514 -1.1940 H 1 noname 0.0443 42 H13 -0.0008 -2.1469 -0.8156 H 1 noname 0.0446 43 H14 0.2875 -2.2239 1.0486 H 1 noname 0.0446 44 H15 2.0978 -0.4900 -0.0659 H 1 noname 0.1313 45 H16 -2.0373 2.8633 1.4325 H 1 noname 0.0293 46 H17 -2.0078 3.7529 -0.1089 H 1 noname 0.0293 47 H18 -2.0435 1.9733 -0.1089 H 1 noname 0.0293 48 H19 0.1340 4.8541 0.7149 H 1 noname 0.1524 49 H20 3.8882 4.2709 0.7024 H 1 noname 0.0650 50 H21 1.6303 9.0024 0.8065 H 1 noname 0.1374 51 H22 4.0670 10.2574 1.0319 H 1 noname 0.0640 52 H23 6.5251 9.7596 1.1029 H 1 noname 0.0653 53 H24 5.6901 5.5157 0.7618 H 1 noname 0.0660 54 H25 3.6274 1.2836 1.1574 H 1 noname 0.0280 55 H26 3.0329 0.6042 -0.3767 H 1 noname 0.0280 56 H27 3.9639 2.1213 -0.3767 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 ar 12 12 13 1 13 12 14 ar 14 14 15 ar 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 2 19 18 20 1 20 20 21 1 21 21 22 ar 22 22 23 ar 23 23 24 ar 24 24 25 1 25 24 26 ar 26 26 27 ar 27 17 27 1 28 21 27 ar 29 15 28 ar 30 11 28 ar 31 28 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 2 33 1 36 2 34 1 37 4 35 1 38 4 36 1 39 5 37 1 40 5 38 1 41 5 39 1 42 6 40 1 43 6 41 1 44 7 42 1 45 7 43 1 46 8 44 1 47 13 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 16 49 1 52 20 50 1 53 22 51 1 54 23 52 1 55 26 53 1 56 29 54 1 57 29 55 1 58 29 56 1 @SUBSTRUCTURE 1 noname 1