@MOLECULE HT2LIG000024 60 65 1 SMALL USER_CHARGES @ATOM 1 C1 1.0072 4.1034 -0.0732 C.3 1 UNK 0.0000 2 O2 0.2628 4.2497 1.1271 O.3 1 UNK 0.0000 3 C3 -0.6680 3.2777 1.4359 C.ar 1 UNK 0.0000 4 C4 -0.8732 2.0985 0.6815 C.ar 1 UNK 0.0000 5 C5 -1.8585 1.1601 1.0651 C.ar 1 UNK 0.0000 6 C6 -2.6348 1.4089 2.2170 C.ar 1 UNK 0.0000 7 C7 -2.4521 2.5858 2.9815 C.ar 1 UNK 0.0000 8 O8 -3.1957 2.8942 4.1019 O.3 1 UNK 0.0000 9 C9 -4.3370 2.0997 4.3883 C.3 1 UNK 0.0000 10 C10 -1.4564 3.5022 2.5808 C.ar 1 UNK 0.0000 11 O11 -1.2339 4.6459 3.2882 O.3 1 UNK 0.0000 12 C12 -2.0988 -0.1249 0.2636 C.3 1 UNK 0.0000 13 C13 -3.1546 0.0022 -0.8463 C.3 1 UNK 0.0000 14 C14 -2.6435 0.7789 -2.0354 C.3 1 UNK 0.0000 15 C15 -3.9243 1.1725 -2.7779 C.3 1 UNK 0.0000 16 O16 -4.8616 1.3105 -1.7121 O.3 1 UNK 0.0000 17 C17 -4.4919 0.6711 -0.5907 C.2 1 UNK 0.0000 18 O18 -5.1266 0.5864 0.4569 O.2 1 UNK 0.0000 19 C19 -1.5052 0.0245 -2.7478 C.3 1 UNK 0.0000 20 N20 -1.9551 -0.8902 -3.8048 N.pl3 1 UNK 0.0000 21 C21 -2.3305 -2.2031 -3.4701 C.ar 1 UNK 0.0000 22 C22 -1.3888 -3.2537 -3.5400 C.ar 1 UNK 0.0000 23 C23 -1.7627 -4.5726 -3.2160 C.ar 1 UNK 0.0000 24 F24 -0.8470 -5.5678 -3.2749 F 1 UNK 0.0000 25 C25 -3.0865 -4.8578 -2.8367 C.ar 1 UNK 0.0000 26 C26 -4.0380 -3.8234 -2.7926 C.ar 1 UNK 0.0000 27 F27 -5.3168 -4.0954 -2.4425 F 1 UNK 0.0000 28 C28 -3.6635 -2.5047 -3.1156 C.ar 1 UNK 0.0000 29 C29 -0.5175 -0.5912 -1.7449 C.ar 1 UNK 0.0000 30 C30 0.7213 -1.0663 -2.2416 C.ar 1 UNK 0.0000 31 C31 1.6237 -1.6513 -1.3432 C.ar 1 UNK 0.0000 32 O32 2.8459 -2.1829 -1.5954 O.3 1 UNK 0.0000 33 C33 3.3264 -2.6409 -0.3570 C.3 1 UNK 0.0000 34 O34 2.3756 -2.3573 0.6373 O.3 1 UNK 0.0000 35 C35 1.3406 -1.7555 -0.0003 C.ar 1 UNK 0.0000 36 C36 0.1379 -1.2763 0.5372 C.ar 1 UNK 0.0000 37 C37 -0.8031 -0.6822 -0.3394 C.ar 1 UNK 0.0000 38 H38 -2.4649 -0.8773 0.9646 H 1 UNK 0.0000 39 H39 -3.3954 -1.0080 -1.1602 H 1 UNK 0.0000 40 H40 -2.2157 1.7082 -1.6578 H 1 UNK 0.0000 41 H41 -0.9343 0.7871 -3.2809 H 1 UNK 0.0000 42 H42 0.3516 4.0577 -0.9440 H 1 UNK 0.0000 43 H43 1.6369 3.2132 -0.0465 H 1 UNK 0.0000 44 H44 1.6608 4.9665 -0.1994 H 1 UNK 0.0000 45 H45 -0.2761 1.8965 -0.1932 H 1 UNK 0.0000 46 H46 -3.3830 0.6828 2.4957 H 1 UNK 0.0000 47 H47 -5.0250 2.0689 3.5418 H 1 UNK 0.0000 48 H48 -4.0558 1.0826 4.6635 H 1 UNK 0.0000 49 H49 -4.8736 2.5328 5.2323 H 1 UNK 0.0000 50 H50 -0.5317 5.1207 2.8684 H 1 UNK 0.0000 51 H51 -4.2626 0.3989 -3.4658 H 1 UNK 0.0000 52 H52 -3.8077 2.1028 -3.3339 H 1 UNK 0.0000 53 H53 -1.3158 -0.8662 -4.5886 H 1 UNK 0.0000 54 H54 -0.3663 -3.0645 -3.8293 H 1 UNK 0.0000 55 H55 -3.3740 -5.8690 -2.5908 H 1 UNK 0.0000 56 H56 -4.4182 -1.7344 -3.0888 H 1 UNK 0.0000 57 H57 0.9684 -0.9968 -3.2899 H 1 UNK 0.0000 58 H58 3.4937 -3.7177 -0.4050 H 1 UNK 0.0000 59 H59 4.2662 -2.1412 -0.1189 H 1 UNK 0.0000 60 H60 -0.0529 -1.3516 1.5977 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 47 1 18 9 48 1 19 9 49 1 20 10 11 1 21 11 50 1 22 12 38 1 23 12 37 1 24 12 13 1 25 13 39 1 26 13 17 1 27 13 14 1 28 14 40 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 17 18 2 36 19 41 1 37 19 20 1 38 19 29 1 39 20 21 1 40 20 53 1 41 21 28 ar 42 21 22 ar 43 22 23 ar 44 22 54 1 45 23 24 1 46 23 25 ar 47 25 26 ar 48 25 55 1 49 26 27 1 50 26 28 ar 51 28 56 1 52 29 37 ar 53 29 30 ar 54 30 31 ar 55 30 57 1 56 31 35 ar 57 31 32 1 58 32 33 1 59 33 34 1 60 33 58 1 61 33 59 1 62 34 35 1 63 35 36 ar 64 36 37 ar 65 36 60 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT