@MOLECULE HT2LIG001083 52 53 1 SMALL USER_CHARGES @ATOM 1 C1 1.7554 -5.6434 -0.3618 C.3 1 UNK 0.0000 2 C2 1.9724 -4.1339 -0.5151 C.3 1 UNK 0.0000 3 C3 3.4655 -3.7582 -0.5590 C.3 1 UNK 0.0000 4 C4 3.7562 -2.2582 -0.7969 C.3 1 UNK 0.0000 5 C5 5.2468 -2.0329 -1.1120 C.3 1 UNK 0.0000 6 C6 3.3099 -1.3922 0.3904 C.2 1 UNK 0.0000 7 O7 4.0805 -1.0898 1.3023 O.2 1 UNK 0.0000 8 O8 2.0178 -1.0470 0.3254 O.3 1 UNK 0.0000 9 C9 1.4510 -0.3267 1.4067 C.3 1 UNK 0.0000 10 C10 0.0021 0.1139 1.0984 C.3 1 UNK 0.0000 11 C11 -0.5334 0.8156 2.3641 C.3 1 UNK 0.0000 12 C12 -0.8613 -1.1374 0.8354 C.3 1 UNK 0.0000 13 C13 0.0127 1.0595 -0.1433 C.3 1 UNK 0.0000 14 C14 -1.1193 2.0933 -0.2167 C.2 1 UNK 0.0000 15 C15 -0.9670 3.3653 0.2348 C.2 1 UNK 0.0000 16 O16 0.1791 3.8042 0.7826 O.3 1 UNK 0.0000 17 C17 -2.0390 4.3793 0.1919 C.2 1 UNK 0.0000 18 O18 -1.8272 5.5205 0.6035 O.2 1 UNK 0.0000 19 C19 -3.3526 3.9430 -0.3475 C.ar 1 UNK 0.0000 20 C20 -4.4403 4.8449 -0.3504 C.ar 1 UNK 0.0000 21 C21 -5.6952 4.4459 -0.8467 C.ar 1 UNK 0.0000 22 C22 -5.8700 3.1434 -1.3474 C.ar 1 UNK 0.0000 23 C23 -4.7900 2.2388 -1.3506 C.ar 1 UNK 0.0000 24 C24 -3.5245 2.6277 -0.8523 C.ar 1 UNK 0.0000 25 C25 -2.3937 1.6511 -0.8566 C.2 1 UNK 0.0000 26 O26 -2.5145 0.5400 -1.3720 O.2 1 UNK 0.0000 27 H27 0.6920 -5.8835 -0.3360 H 1 UNK 0.0000 28 H28 2.1990 -6.1944 -1.1912 H 1 UNK 0.0000 29 H29 2.2001 -6.0141 0.5622 H 1 UNK 0.0000 30 H30 1.4756 -3.6280 0.3132 H 1 UNK 0.0000 31 H31 1.4794 -3.7901 -1.4253 H 1 UNK 0.0000 32 H32 3.9462 -4.0776 0.3677 H 1 UNK 0.0000 33 H33 3.9403 -4.3352 -1.3536 H 1 UNK 0.0000 34 H34 3.1827 -1.9297 -1.6644 H 1 UNK 0.0000 35 H35 5.5348 -2.5476 -2.0287 H 1 UNK 0.0000 36 H36 5.8844 -2.4008 -0.3062 H 1 UNK 0.0000 37 H37 5.4640 -0.9724 -1.2480 H 1 UNK 0.0000 38 H38 2.0642 0.5496 1.6260 H 1 UNK 0.0000 39 H39 1.4721 -0.9570 2.2971 H 1 UNK 0.0000 40 H40 0.0399 1.7148 2.5925 H 1 UNK 0.0000 41 H41 -1.5812 1.0993 2.2648 H 1 UNK 0.0000 42 H42 -0.4663 0.1614 3.2349 H 1 UNK 0.0000 43 H43 -1.9173 -0.8908 0.7350 H 1 UNK 0.0000 44 H44 -0.5585 -1.6498 -0.0790 H 1 UNK 0.0000 45 H45 -0.7761 -1.8574 1.6503 H 1 UNK 0.0000 46 H46 0.0409 0.4760 -1.0652 H 1 UNK 0.0000 47 H47 0.9547 1.6084 -0.1583 H 1 UNK 0.0000 48 H48 0.0199 4.7147 1.0096 H 1 UNK 0.0000 49 H49 -4.3172 5.8484 0.0347 H 1 UNK 0.0000 50 H50 -6.5232 5.1406 -0.8424 H 1 UNK 0.0000 51 H51 -6.8346 2.8361 -1.7275 H 1 UNK 0.0000 52 H52 -4.9409 1.2400 -1.7383 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 6 1 13 4 34 1 14 5 35 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 38 1 22 9 39 1 23 10 11 1 24 10 12 1 25 10 13 1 26 11 40 1 27 11 41 1 28 11 42 1 29 12 43 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 25 1 36 14 15 2 37 15 16 1 38 15 17 1 39 16 48 1 40 17 18 2 41 17 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 20 49 1 46 21 22 ar 47 21 50 1 48 22 23 ar 49 22 51 1 50 23 24 ar 51 23 52 1 52 24 25 1 53 25 26 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT