@MOLECULE HT2LIG000764 43 46 1 SMALL USER_CHARGES @ATOM 1 C1 -0.8828 -2.4417 0.8923 C.3 1 UNK 0.0000 2 C2 0.4790 -2.0221 0.3119 C.3 1 UNK 0.0000 3 C3 1.1517 -3.2510 -0.3201 C.3 1 UNK 0.0000 4 C4 1.3738 -1.5078 1.4584 C.3 1 UNK 0.0000 5 N5 0.2978 -1.0188 -0.7409 N.pl3 1 UNK 0.0000 6 C6 -0.0730 0.2823 -0.4025 C.ar 1 UNK 0.0000 7 C7 -1.2640 0.9558 -0.1555 C.ar 1 UNK 0.0000 8 N8 -1.0263 2.3142 0.1987 N.2 1 UNK 0.0000 9 C9 0.2610 2.4428 0.1197 C.ar 1 UNK 0.0000 10 N10 1.1906 3.3951 0.2805 N.pl3 1 UNK 0.0000 11 C11 2.3900 2.8017 -0.0171 C.ar 1 UNK 0.0000 12 C12 3.6664 3.3566 -0.0156 C.ar 1 UNK 0.0000 13 C13 4.7246 2.4968 -0.3888 C.ar 1 UNK 0.0000 14 C14 4.4944 1.1483 -0.7485 C.ar 1 UNK 0.0000 15 C15 3.1936 0.5968 -0.7445 C.ar 1 UNK 0.0000 16 C16 2.1699 1.4538 -0.3627 C.ar 1 UNK 0.0000 17 N17 0.8388 1.2921 -0.2409 N.pl3 1 UNK 0.0000 18 C18 -2.6605 0.4906 -0.2024 C.ar 1 UNK 0.0000 19 C19 -3.6526 1.1290 0.5745 C.ar 1 UNK 0.0000 20 C20 -4.9920 0.6926 0.5332 C.ar 1 UNK 0.0000 21 C21 -5.3509 -0.3938 -0.2864 C.ar 1 UNK 0.0000 22 Cl22 -6.9872 -0.9334 -0.3386 Cl 1 UNK 0.0000 23 C23 -4.3721 -1.0380 -1.0660 C.ar 1 UNK 0.0000 24 C24 -3.0349 -0.5931 -1.0254 C.ar 1 UNK 0.0000 25 H25 1.0748 4.3578 0.5451 H 1 UNK 0.0000 26 H26 -1.5497 -2.8318 0.1237 H 1 UNK 0.0000 27 H27 -1.3815 -1.6016 1.3767 H 1 UNK 0.0000 28 H28 -0.7671 -3.2202 1.6468 H 1 UNK 0.0000 29 H29 1.3177 -4.0371 0.4169 H 1 UNK 0.0000 30 H30 0.5452 -3.6777 -1.1196 H 1 UNK 0.0000 31 H31 2.1224 -2.9959 -0.7468 H 1 UNK 0.0000 32 H32 1.4876 -2.2608 2.2380 H 1 UNK 0.0000 33 H33 0.9494 -0.6201 1.9309 H 1 UNK 0.0000 34 H34 2.3729 -1.2526 1.1122 H 1 UNK 0.0000 35 H35 -0.2903 -1.3878 -1.4741 H 1 UNK 0.0000 36 H36 3.8441 4.3874 0.2511 H 1 UNK 0.0000 37 H37 5.7345 2.8838 -0.4049 H 1 UNK 0.0000 38 H38 5.3287 0.5242 -1.0354 H 1 UNK 0.0000 39 H39 2.9919 -0.4259 -1.0210 H 1 UNK 0.0000 40 H40 -3.3742 1.9629 1.2019 H 1 UNK 0.0000 41 H41 -5.7409 1.1934 1.1282 H 1 UNK 0.0000 42 H42 -4.6477 -1.8684 -1.6986 H 1 UNK 0.0000 43 H43 -2.2891 -1.0772 -1.6334 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 6 17 ar 17 6 7 ar 18 7 8 ar 19 7 18 1 20 8 9 ar 21 9 17 ar 22 9 10 ar 23 10 25 1 24 10 11 ar 25 11 16 ar 26 11 12 ar 27 12 13 ar 28 12 36 1 29 13 14 ar 30 13 37 1 31 14 15 ar 32 14 38 1 33 15 16 ar 34 15 39 1 35 16 17 ar 36 18 24 ar 37 18 19 ar 38 19 20 ar 39 19 40 1 40 20 21 ar 41 20 41 1 42 21 22 1 43 21 23 ar 44 23 24 ar 45 23 42 1 46 24 43 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT