@MOLECULE HT2LIG000683 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 7.1858 1.6740 0.2475 O.3 1 UNK 0.0000 2 C2 5.8728 2.1950 0.3012 C.3 1 UNK 0.0000 3 C3 4.8887 1.2365 -0.3872 C.3 1 UNK 0.0000 4 C4 4.6981 -0.0893 0.3644 C.3 1 UNK 0.0000 5 N5 3.7373 -0.9436 -0.3311 N.3 1 UNK 0.0000 6 C6 3.4604 -2.2119 0.3383 C.3 1 UNK 0.0000 7 C7 2.3951 -3.0147 -0.4327 C.3 1 UNK 0.0000 8 O8 2.4077 -4.3324 0.0729 O.3 1 UNK 0.0000 9 C9 0.9621 -2.4628 -0.2765 C.3 1 UNK 0.0000 10 O10 0.9064 -1.1174 -0.7369 O.3 1 UNK 0.0000 11 C11 -0.2573 -0.4108 -0.5348 C.ar 1 UNK 0.0000 12 C12 -0.1724 0.9923 -0.5745 C.ar 1 UNK 0.0000 13 C13 -1.3077 1.8003 -0.3730 C.ar 1 UNK 0.0000 14 O14 -1.1215 3.1567 -0.4085 O.3 1 UNK 0.0000 15 C15 -2.5773 1.1970 -0.1475 C.ar 1 UNK 0.0000 16 C16 -3.8194 1.9967 0.0610 C.2 1 UNK 0.0000 17 O17 -3.8062 3.2318 0.1024 O.2 1 UNK 0.0000 18 C18 -5.0763 1.2235 0.2021 C.ar 1 UNK 0.0000 19 C19 -6.3166 1.8880 0.3450 C.ar 1 UNK 0.0000 20 C20 -7.5091 1.1483 0.4667 C.ar 1 UNK 0.0000 21 C21 -7.4678 -0.2580 0.4452 C.ar 1 UNK 0.0000 22 C22 -6.2340 -0.9225 0.3080 C.ar 1 UNK 0.0000 23 C23 -5.0356 -0.1895 0.1881 C.ar 1 UNK 0.0000 24 O24 -3.8582 -0.8854 0.0654 O.3 1 UNK 0.0000 25 C25 -2.6702 -0.2185 -0.1271 C.ar 1 UNK 0.0000 26 C26 -1.5180 -1.0084 -0.3098 C.ar 1 UNK 0.0000 27 H27 7.7878 2.3061 0.6117 H 1 UNK 0.0000 28 H28 5.8591 3.1627 -0.2020 H 1 UNK 0.0000 29 H29 5.5841 2.3675 1.3390 H 1 UNK 0.0000 30 H30 3.9233 1.7362 -0.4754 H 1 UNK 0.0000 31 H31 5.2244 1.0402 -1.4067 H 1 UNK 0.0000 32 H32 5.6596 -0.5990 0.4531 H 1 UNK 0.0000 33 H33 4.3582 0.1147 1.3807 H 1 UNK 0.0000 34 H34 2.8548 -0.4563 -0.4814 H 1 UNK 0.0000 35 H35 3.1255 -2.0446 1.3636 H 1 UNK 0.0000 36 H36 4.3810 -2.7945 0.4027 H 1 UNK 0.0000 37 H37 2.6671 -3.0549 -1.4893 H 1 UNK 0.0000 38 H38 1.9692 -4.8949 -0.5468 H 1 UNK 0.0000 39 H39 0.2754 -3.0818 -0.8552 H 1 UNK 0.0000 40 H40 0.6556 -2.5080 0.7704 H 1 UNK 0.0000 41 H41 0.7859 1.4590 -0.7522 H 1 UNK 0.0000 42 H42 -1.9227 3.6464 -0.2474 H 1 UNK 0.0000 43 H43 -6.3571 2.9690 0.3588 H 1 UNK 0.0000 44 H44 -8.4550 1.6599 0.5744 H 1 UNK 0.0000 45 H45 -8.3815 -0.8274 0.5347 H 1 UNK 0.0000 46 H46 -6.2048 -2.0024 0.2941 H 1 UNK 0.0000 47 H47 -1.6325 -2.0807 -0.2892 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 28 1 5 2 29 1 6 3 4 1 7 3 30 1 8 3 31 1 9 4 5 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 6 7 1 15 6 35 1 16 6 36 1 17 7 8 1 18 7 9 1 19 7 37 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 11 26 ar 26 11 12 ar 27 12 13 ar 28 12 41 1 29 13 14 1 30 13 15 ar 31 14 42 1 32 15 25 ar 33 15 16 1 34 16 17 2 35 16 18 1 36 18 23 ar 37 18 19 ar 38 19 20 ar 39 19 43 1 40 20 21 ar 41 20 44 1 42 21 22 ar 43 21 45 1 44 22 23 ar 45 22 46 1 46 23 24 1 47 24 25 1 48 25 26 ar 49 26 47 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT