@MOLECULE HT2LIG000029 66 71 1 SMALL USER_CHARGES @ATOM 1 C1 3.9476 3.5397 2.1421 C.3 1 UNK 0.0000 2 O2 2.9090 3.4841 1.1815 O.3 1 UNK 0.0000 3 C3 3.2154 3.5567 -0.1262 C.2 1 UNK 0.0000 4 O4 4.3692 3.6553 -0.5483 O.2 1 UNK 0.0000 5 C5 2.0177 3.5237 -1.0111 C.ar 1 UNK 0.0000 6 C6 2.1773 3.6940 -2.4050 C.ar 1 UNK 0.0000 7 C7 1.0552 3.7001 -3.2561 C.ar 1 UNK 0.0000 8 C8 -0.2372 3.5492 -2.7198 C.ar 1 UNK 0.0000 9 C9 -0.4118 3.3831 -1.3316 C.ar 1 UNK 0.0000 10 N10 -1.7034 3.2436 -0.8120 N.pl3 1 UNK 0.0000 11 C11 -2.3112 4.4188 -0.1781 C.3 1 UNK 0.0000 12 C12 -3.7225 4.0986 0.3233 C.3 1 UNK 0.0000 13 C13 -4.7549 3.4505 -0.6032 C.3 1 UNK 0.0000 14 O14 -5.6311 2.8120 0.3205 O.3 1 UNK 0.0000 15 C15 -5.0620 2.5721 1.5138 C.2 1 UNK 0.0000 16 O16 -5.5671 1.9903 2.4690 O.2 1 UNK 0.0000 17 C17 -3.6452 3.1158 1.4728 C.3 1 UNK 0.0000 18 C18 -2.9410 3.6800 2.7304 C.3 1 UNK 0.0000 19 C19 -3.8485 4.2785 3.8151 C.ar 1 UNK 0.0000 20 C20 -4.8119 5.2694 3.5213 C.ar 1 UNK 0.0000 21 C21 -5.6406 5.7986 4.5388 C.ar 1 UNK 0.0000 22 O22 -6.6263 6.7433 4.3310 O.3 1 UNK 0.0000 23 C23 -6.9312 7.1059 2.9921 C.3 1 UNK 0.0000 24 C24 -5.4623 5.3556 5.8629 C.ar 1 UNK 0.0000 25 O25 -6.2602 5.8994 6.8247 O.3 1 UNK 0.0000 26 C26 -4.4894 4.3883 6.1920 C.ar 1 UNK 0.0000 27 O27 -4.3686 4.0314 7.5197 O.3 1 UNK 0.0000 28 C28 -3.2931 3.1862 7.8941 C.3 1 UNK 0.0000 29 C29 -3.6980 3.8444 5.1517 C.ar 1 UNK 0.0000 30 C30 -1.7909 4.6301 2.3575 C.ar 1 UNK 0.0000 31 C31 -0.9783 5.1408 3.4028 C.ar 1 UNK 0.0000 32 C32 0.0628 6.0201 3.0771 C.ar 1 UNK 0.0000 33 O33 0.9641 6.6104 3.9015 O.3 1 UNK 0.0000 34 C34 1.7846 7.3933 3.0735 C.3 1 UNK 0.0000 35 O35 1.3578 7.2563 1.7419 O.3 1 UNK 0.0000 36 C36 0.2989 6.4090 1.7779 C.ar 1 UNK 0.0000 37 C37 -0.4814 5.9315 0.7157 C.ar 1 UNK 0.0000 38 C38 -1.5158 5.0039 0.9970 C.ar 1 UNK 0.0000 39 C39 0.7161 3.3435 -0.4879 C.ar 1 UNK 0.0000 40 H40 -2.3915 5.1951 -0.9418 H 1 UNK 0.0000 41 H41 -4.1572 5.0351 0.6660 H 1 UNK 0.0000 42 H42 -3.0326 2.2800 1.1336 H 1 UNK 0.0000 43 H43 -2.4545 2.8160 3.1855 H 1 UNK 0.0000 44 H44 4.6419 2.7088 2.0108 H 1 UNK 0.0000 45 H45 3.5283 3.4808 3.1463 H 1 UNK 0.0000 46 H46 4.5030 4.4748 2.0583 H 1 UNK 0.0000 47 H47 3.1645 3.8320 -2.8251 H 1 UNK 0.0000 48 H48 1.1871 3.8332 -4.3202 H 1 UNK 0.0000 49 H49 -1.0876 3.5725 -3.3849 H 1 UNK 0.0000 50 H50 -2.3172 2.7977 -1.4766 H 1 UNK 0.0000 51 H51 -5.2775 4.1814 -1.2204 H 1 UNK 0.0000 52 H52 -4.3071 2.6979 -1.2518 H 1 UNK 0.0000 53 H53 -4.9157 5.6203 2.5125 H 1 UNK 0.0000 54 H54 -7.2138 6.2355 2.3975 H 1 UNK 0.0000 55 H55 -7.7761 7.7947 2.9875 H 1 UNK 0.0000 56 H56 -6.0908 7.6126 2.5159 H 1 UNK 0.0000 57 H57 -6.8496 6.5064 6.4018 H 1 UNK 0.0000 58 H58 -3.3953 2.1936 7.4540 H 1 UNK 0.0000 59 H59 -3.2905 3.0687 8.9778 H 1 UNK 0.0000 60 H60 -2.3315 3.6149 7.6076 H 1 UNK 0.0000 61 H61 -2.9545 3.0933 5.3663 H 1 UNK 0.0000 62 H62 -1.1471 4.8671 4.4336 H 1 UNK 0.0000 63 H63 1.7153 8.4389 3.3757 H 1 UNK 0.0000 64 H64 2.8188 7.0594 3.1634 H 1 UNK 0.0000 65 H65 -0.2602 6.2295 -0.2983 H 1 UNK 0.0000 66 H66 0.5674 3.2042 0.5734 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 39 ar 9 5 6 ar 10 6 7 ar 11 6 47 1 12 7 8 ar 13 7 48 1 14 8 9 ar 15 8 49 1 16 9 10 1 17 9 39 ar 18 10 11 1 19 10 50 1 20 11 40 1 21 11 38 1 22 11 12 1 23 12 41 1 24 12 17 1 25 12 13 1 26 13 14 1 27 13 51 1 28 13 52 1 29 14 15 1 30 15 16 2 31 15 17 1 32 17 42 1 33 17 18 1 34 18 43 1 35 18 19 1 36 18 30 1 37 19 29 ar 38 19 20 ar 39 20 21 ar 40 20 53 1 41 21 22 1 42 21 24 ar 43 22 23 1 44 23 54 1 45 23 55 1 46 23 56 1 47 24 25 1 48 24 26 ar 49 25 57 1 50 26 27 1 51 26 29 ar 52 27 28 1 53 28 58 1 54 28 59 1 55 28 60 1 56 29 61 1 57 30 38 ar 58 30 31 ar 59 31 32 ar 60 31 62 1 61 32 36 ar 62 32 33 1 63 33 34 1 64 34 35 1 65 34 63 1 66 34 64 1 67 35 36 1 68 36 37 ar 69 37 38 ar 70 37 65 1 71 39 66 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT