@MOLECULE HT2LIG000042 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 -6.9040 0.5392 -0.4244 C.3 1 UNK 0.0000 2 O2 -6.7393 -0.7142 0.2268 O.3 1 UNK 0.0000 3 C3 -5.4641 -1.2287 0.3414 C.2 1 UNK 0.0000 4 C4 -4.3629 -0.6937 -0.2425 C.2 1 UNK 0.0000 5 C5 -3.0157 -1.2345 -0.0886 C.2 1 UNK 0.0000 6 C6 -2.8200 -2.3361 0.6729 C.2 1 UNK 0.0000 7 C7 -3.9179 -3.0257 1.3719 C.2 1 UNK 0.0000 8 O8 -3.7249 -4.0178 2.0767 O.2 1 UNK 0.0000 9 C9 -5.3428 -2.4385 1.1917 C.2 1 UNK 0.0000 10 O10 -6.3056 -2.9746 1.7437 O.2 1 UNK 0.0000 11 C11 -1.8410 -0.5392 -0.7890 C.3 1 UNK 0.0000 12 C12 -1.1608 0.5693 0.0403 C.3 1 UNK 0.0000 13 C13 -0.2390 -0.0010 1.0961 C.3 1 UNK 0.0000 14 C14 -0.0509 1.1920 2.0424 C.3 1 UNK 0.0000 15 O15 -1.3177 1.8366 1.9746 O.3 1 UNK 0.0000 16 C16 -1.9877 1.5517 0.8528 C.2 1 UNK 0.0000 17 O17 -3.0760 2.0026 0.5055 O.2 1 UNK 0.0000 18 C18 0.9713 -0.6936 0.4364 C.3 1 UNK 0.0000 19 N19 1.9543 0.2612 -0.0607 N.pl3 1 UNK 0.0000 20 C20 2.9819 0.8047 0.7236 C.ar 1 UNK 0.0000 21 C21 3.7907 1.8042 0.1436 C.ar 1 UNK 0.0000 22 C22 4.8399 2.3911 0.8768 C.ar 1 UNK 0.0000 23 C23 5.0936 1.9779 2.1970 C.ar 1 UNK 0.0000 24 Cl24 6.3813 2.6911 3.0941 Cl 1 UNK 0.0000 25 C25 4.2953 0.9795 2.7834 C.ar 1 UNK 0.0000 26 C26 3.2407 0.3967 2.0545 C.ar 1 UNK 0.0000 27 C27 0.5251 -1.5994 -0.7126 C.ar 1 UNK 0.0000 28 C28 1.4675 -2.5307 -1.2115 C.ar 1 UNK 0.0000 29 C29 1.0865 -3.3667 -2.2697 C.ar 1 UNK 0.0000 30 O30 1.8122 -4.3258 -2.8968 O.3 1 UNK 0.0000 31 C31 0.9639 -4.8695 -3.8753 C.3 1 UNK 0.0000 32 O32 -0.2741 -4.2066 -3.8297 O.3 1 UNK 0.0000 33 C33 -0.1684 -3.2941 -2.8316 C.ar 1 UNK 0.0000 34 C34 -1.1279 -2.3798 -2.3732 C.ar 1 UNK 0.0000 35 C35 -0.7828 -1.5216 -1.2998 C.ar 1 UNK 0.0000 36 H36 -2.2522 -0.0537 -1.6756 H 1 UNK 0.0000 37 H37 -0.5672 1.1792 -0.6407 H 1 UNK 0.0000 38 H38 -0.7808 -0.7638 1.6560 H 1 UNK 0.0000 39 H39 1.4398 -1.3549 1.1656 H 1 UNK 0.0000 40 H40 -6.3079 1.3202 0.0504 H 1 UNK 0.0000 41 H41 -7.9493 0.8400 -0.3600 H 1 UNK 0.0000 42 H42 -6.6456 0.4765 -1.4821 H 1 UNK 0.0000 43 H43 -4.4556 0.1903 -0.8542 H 1 UNK 0.0000 44 H44 -1.8351 -2.7596 0.7984 H 1 UNK 0.0000 45 H45 0.1960 0.8853 3.0585 H 1 UNK 0.0000 46 H46 0.7130 1.8828 1.6863 H 1 UNK 0.0000 47 H47 1.9637 0.4154 -1.0606 H 1 UNK 0.0000 48 H48 3.6120 2.1351 -0.8690 H 1 UNK 0.0000 49 H49 5.4540 3.1567 0.4261 H 1 UNK 0.0000 50 H50 4.4973 0.6576 3.7946 H 1 UNK 0.0000 51 H51 2.6556 -0.3664 2.5422 H 1 UNK 0.0000 52 H52 2.4608 -2.5988 -0.7920 H 1 UNK 0.0000 53 H53 1.4128 -4.7424 -4.8611 H 1 UNK 0.0000 54 H54 0.8165 -5.9323 -3.6797 H 1 UNK 0.0000 55 H55 -2.1052 -2.3438 -2.8315 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 43 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 44 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 36 1 18 11 35 1 19 11 12 1 20 12 37 1 21 12 16 1 22 12 13 1 23 13 38 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 45 1 28 14 46 1 29 15 16 1 30 16 17 2 31 18 39 1 32 18 19 1 33 18 27 1 34 19 20 1 35 19 47 1 36 20 26 ar 37 20 21 ar 38 21 22 ar 39 21 48 1 40 22 23 ar 41 22 49 1 42 23 24 1 43 23 25 ar 44 25 26 ar 45 25 50 1 46 26 51 1 47 27 35 ar 48 27 28 ar 49 28 29 ar 50 28 52 1 51 29 33 ar 52 29 30 1 53 30 31 1 54 31 32 1 55 31 53 1 56 31 54 1 57 32 33 1 58 33 34 ar 59 34 35 ar 60 34 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT