@MOLECULE HT2LIG000689 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.0175 2.2388 -0.1072 O.3 1 UNK 0.0000 2 C2 5.2266 1.2772 0.5620 C.3 1 UNK 0.0000 3 C3 5.0494 0.0317 -0.3156 C.3 1 UNK 0.0000 4 O4 4.1979 -0.8703 0.3652 O.3 1 UNK 0.0000 5 C5 3.9267 -2.0578 -0.3614 C.3 1 UNK 0.0000 6 C6 2.9405 -2.9348 0.4372 C.3 1 UNK 0.0000 7 O7 2.9670 -4.2449 -0.0986 O.3 1 UNK 0.0000 8 C8 1.4876 -2.4210 0.4042 C.3 1 UNK 0.0000 9 O9 1.4438 -1.0994 0.9206 O.3 1 UNK 0.0000 10 C10 0.3257 -0.3534 0.6393 C.ar 1 UNK 0.0000 11 C11 0.4969 1.0282 0.4500 C.ar 1 UNK 0.0000 12 C12 -0.5948 1.8615 0.1408 C.ar 1 UNK 0.0000 13 O13 -0.3275 3.1901 -0.0584 O.3 1 UNK 0.0000 14 C14 -1.9043 1.3100 0.0469 C.ar 1 UNK 0.0000 15 C15 -3.1022 2.1411 -0.2689 C.2 1 UNK 0.0000 16 O16 -3.0167 3.3489 -0.5165 O.2 1 UNK 0.0000 17 C17 -4.4063 1.4363 -0.2598 C.ar 1 UNK 0.0000 18 C18 -5.6071 2.1445 -0.4986 C.ar 1 UNK 0.0000 19 C19 -6.8449 1.4727 -0.4767 C.ar 1 UNK 0.0000 20 C20 -6.8889 0.0910 -0.2150 C.ar 1 UNK 0.0000 21 C21 -5.6946 -0.6180 0.0181 C.ar 1 UNK 0.0000 22 C22 -4.4507 0.0464 -0.0052 C.ar 1 UNK 0.0000 23 O23 -3.3142 -0.6924 0.2168 O.3 1 UNK 0.0000 24 C24 -2.0822 -0.0809 0.2668 C.ar 1 UNK 0.0000 25 C25 -0.9724 -0.9011 0.5513 C.ar 1 UNK 0.0000 26 H26 5.5253 2.5806 -0.8386 H 1 UNK 0.0000 27 H27 5.7042 1.0091 1.5055 H 1 UNK 0.0000 28 H28 4.2561 1.7126 0.8056 H 1 UNK 0.0000 29 H29 6.0156 -0.4358 -0.5128 H 1 UNK 0.0000 30 H30 4.6078 0.3052 -1.2753 H 1 UNK 0.0000 31 H31 3.5216 -1.8270 -1.3484 H 1 UNK 0.0000 32 H32 4.8664 -2.5925 -0.5092 H 1 UNK 0.0000 33 H33 3.2789 -2.9952 1.4727 H 1 UNK 0.0000 34 H34 2.7209 -4.2035 -1.0099 H 1 UNK 0.0000 35 H35 0.8517 -3.0733 1.0041 H 1 UNK 0.0000 36 H36 1.1095 -2.4374 -0.6200 H 1 UNK 0.0000 37 H37 1.4890 1.4499 0.5264 H 1 UNK 0.0000 38 H38 -1.1051 3.6967 -0.2735 H 1 UNK 0.0000 39 H39 -5.5826 3.2075 -0.6980 H 1 UNK 0.0000 40 H40 -7.7601 2.0180 -0.6584 H 1 UNK 0.0000 41 H41 -7.8377 -0.4254 -0.1947 H 1 UNK 0.0000 42 H42 -5.7321 -1.6793 0.2166 H 1 UNK 0.0000 43 H43 -1.1379 -1.9537 0.7214 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 27 1 5 2 28 1 6 3 4 1 7 3 29 1 8 3 30 1 9 4 5 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 8 1 15 6 33 1 16 7 34 1 17 8 9 1 18 8 35 1 19 8 36 1 20 9 10 1 21 10 25 ar 22 10 11 ar 23 11 12 ar 24 11 37 1 25 12 13 1 26 12 14 ar 27 13 38 1 28 14 24 ar 29 14 15 1 30 15 16 2 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 39 1 36 19 20 ar 37 19 40 1 38 20 21 ar 39 20 41 1 40 21 22 ar 41 21 42 1 42 22 23 1 43 23 24 1 44 24 25 ar 45 25 43 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT