@MOLECULE HT2LIG000023 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 4.8362 -3.9131 2.6399 C.3 1 UNK 0.0000 2 O2 4.2716 -3.3713 3.8283 O.3 1 UNK 0.0000 3 C3 3.0662 -2.7082 3.7271 C.2 1 UNK 0.0000 4 C4 2.5240 -2.2810 2.5599 C.2 1 UNK 0.0000 5 C5 1.2212 -1.6296 2.4561 C.2 1 UNK 0.0000 6 C6 0.4835 -1.4307 3.5737 C.2 1 UNK 0.0000 7 C7 0.9409 -1.8405 4.9128 C.2 1 UNK 0.0000 8 O8 0.2539 -1.6660 5.9207 O.2 1 UNK 0.0000 9 C9 2.3343 -2.5165 5.0030 C.2 1 UNK 0.0000 10 O10 2.7822 -2.8665 6.0969 O.2 1 UNK 0.0000 11 C11 0.7094 -1.1845 1.0784 C.3 1 UNK 0.0000 12 C12 -0.0511 -2.2702 0.2866 C.3 1 UNK 0.0000 13 C13 -1.4638 -2.4515 0.7951 C.3 1 UNK 0.0000 14 C14 -1.8555 -3.8115 0.2058 C.3 1 UNK 0.0000 15 O15 -0.6199 -4.5175 0.2262 O.3 1 UNK 0.0000 16 C16 0.4444 -3.7065 0.2461 C.2 1 UNK 0.0000 17 O17 1.6264 -4.0381 0.2192 O.2 1 UNK 0.0000 18 C18 -2.3024 -1.1974 0.4900 C.3 1 UNK 0.0000 19 N19 -2.6637 -1.1080 -0.9195 N.pl3 1 UNK 0.0000 20 C20 -3.9655 -1.4028 -1.3591 C.ar 1 UNK 0.0000 21 C21 -4.4083 -0.8196 -2.5655 C.ar 1 UNK 0.0000 22 C22 -5.7061 -1.0717 -3.0518 C.ar 1 UNK 0.0000 23 F23 -6.1176 -0.4996 -4.2077 F 1 UNK 0.0000 24 C24 -6.5749 -1.9154 -2.3370 C.ar 1 UNK 0.0000 25 C25 -6.1420 -2.5091 -1.1379 C.ar 1 UNK 0.0000 26 F26 -6.9728 -3.3261 -0.4488 F 1 UNK 0.0000 27 C27 -4.8447 -2.2564 -0.6504 C.ar 1 UNK 0.0000 28 C28 -1.5516 0.0738 0.8872 C.ar 1 UNK 0.0000 29 C29 -2.2998 1.2728 0.9736 C.ar 1 UNK 0.0000 30 C30 -1.6297 2.4562 1.3127 C.ar 1 UNK 0.0000 31 O31 -2.1368 3.7059 1.4587 O.3 1 UNK 0.0000 32 C32 -1.0492 4.5215 1.8132 C.3 1 UNK 0.0000 33 O33 0.1158 3.7375 1.8609 O.3 1 UNK 0.0000 34 C34 -0.2742 2.4748 1.5538 C.ar 1 UNK 0.0000 35 C35 0.5040 1.3108 1.4724 C.ar 1 UNK 0.0000 36 C36 -0.1381 0.0921 1.1378 C.ar 1 UNK 0.0000 37 H37 1.5930 -0.9323 0.4886 H 1 UNK 0.0000 38 H38 -0.1024 -1.9485 -0.7539 H 1 UNK 0.0000 39 H39 -1.4299 -2.5697 1.8792 H 1 UNK 0.0000 40 H40 -3.2035 -1.2261 1.1044 H 1 UNK 0.0000 41 H41 5.1991 -3.1291 1.9740 H 1 UNK 0.0000 42 H42 4.1221 -4.5418 2.1044 H 1 UNK 0.0000 43 H43 5.6892 -4.5396 2.9025 H 1 UNK 0.0000 44 H44 3.0633 -2.4277 1.6366 H 1 UNK 0.0000 45 H45 -0.4816 -0.9491 3.5273 H 1 UNK 0.0000 46 H46 -2.6213 -4.3158 0.7946 H 1 UNK 0.0000 47 H47 -2.2017 -3.7267 -0.8243 H 1 UNK 0.0000 48 H48 -2.1621 -0.3902 -1.4284 H 1 UNK 0.0000 49 H49 -3.7616 -0.1666 -3.1329 H 1 UNK 0.0000 50 H50 -7.5706 -2.1072 -2.7083 H 1 UNK 0.0000 51 H51 -4.5503 -2.7357 0.2699 H 1 UNK 0.0000 52 H52 -3.3626 1.2828 0.7817 H 1 UNK 0.0000 53 H53 -1.2307 4.9674 2.7921 H 1 UNK 0.0000 54 H54 -0.9286 5.3137 1.0733 H 1 UNK 0.0000 55 H55 1.5650 1.3540 1.6713 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 44 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 45 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 37 1 18 11 36 1 19 11 12 1 20 12 38 1 21 12 16 1 22 12 13 1 23 13 39 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 46 1 28 14 47 1 29 15 16 1 30 16 17 2 31 18 40 1 32 18 19 1 33 18 28 1 34 19 20 1 35 19 48 1 36 20 27 ar 37 20 21 ar 38 21 22 ar 39 21 49 1 40 22 23 1 41 22 24 ar 42 24 25 ar 43 24 50 1 44 25 26 1 45 25 27 ar 46 27 51 1 47 28 36 ar 48 28 29 ar 49 29 30 ar 50 29 52 1 51 30 34 ar 52 30 31 1 53 31 32 1 54 32 33 1 55 32 53 1 56 32 54 1 57 33 34 1 58 34 35 ar 59 35 36 ar 60 35 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT