@MOLECULE HT2LIG000063 59 64 1 SMALL USER_CHARGES @ATOM 1 C1 -1.0231 -6.2378 -2.6470 C.3 1 UNK 0.0000 2 O2 -0.7908 -5.4636 -3.8160 O.3 1 UNK 0.0000 3 C3 -0.6330 -4.1013 -3.6639 C.ar 1 UNK 0.0000 4 C4 -0.6357 -3.4208 -2.4202 C.ar 1 UNK 0.0000 5 C5 -0.4723 -2.0166 -2.3603 C.ar 1 UNK 0.0000 6 C6 -0.3199 -1.2856 -3.5623 C.ar 1 UNK 0.0000 7 C7 -0.3022 -1.9589 -4.7935 C.ar 1 UNK 0.0000 8 O8 -0.1355 -1.3002 -5.9702 O.3 1 UNK 0.0000 9 C9 -0.4555 -3.3508 -4.8409 C.ar 1 UNK 0.0000 10 O10 -0.4331 -3.9800 -6.0498 O.3 1 UNK 0.0000 11 C11 -0.4740 -1.3149 -0.9984 C.3 1 UNK 0.0000 12 C12 0.9189 -1.0983 -0.3819 C.3 1 UNK 0.0000 13 C13 1.6978 -0.0252 -1.1030 C.3 1 UNK 0.0000 14 C14 3.1329 -0.2822 -0.6287 C.3 1 UNK 0.0000 15 O15 3.1513 -1.7011 -0.4832 O.3 1 UNK 0.0000 16 C16 1.9273 -2.2299 -0.3341 C.2 1 UNK 0.0000 17 O17 1.6445 -3.4116 -0.1526 O.2 1 UNK 0.0000 18 C18 1.0363 1.3506 -0.9075 C.3 1 UNK 0.0000 19 N19 1.4175 1.9489 0.3680 N.pl3 1 UNK 0.0000 20 C20 2.1033 3.1666 0.4853 C.ar 1 UNK 0.0000 21 C21 2.6287 3.4959 1.7513 C.ar 1 UNK 0.0000 22 C22 3.3325 4.6999 1.9471 C.ar 1 UNK 0.0000 23 C23 3.5190 5.6076 0.8806 C.ar 1 UNK 0.0000 24 C24 2.9823 5.2815 -0.3853 C.ar 1 UNK 0.0000 25 C25 2.2824 4.0758 -0.5840 C.ar 1 UNK 0.0000 26 N26 4.2568 6.8714 1.0831 N.pl3 1 UNK 0.0000 27 O27 4.7113 7.1028 2.1993 O.co2 1 UNK 0.0000 28 O28 4.3816 7.6283 0.1259 O.co2 1 UNK 0.0000 29 C29 -0.4908 1.2761 -1.0180 C.ar 1 UNK 0.0000 30 C30 -1.2088 2.4960 -1.0708 C.ar 1 UNK 0.0000 31 C31 -2.6068 2.4473 -1.1662 C.ar 1 UNK 0.0000 32 O32 -3.4902 3.4753 -1.2324 O.3 1 UNK 0.0000 33 C33 -4.7609 2.8832 -1.3262 C.3 1 UNK 0.0000 34 O34 -4.6200 1.4861 -1.2998 O.3 1 UNK 0.0000 35 C35 -3.2872 1.2505 -1.2060 C.ar 1 UNK 0.0000 36 C36 -2.6163 0.0211 -1.1509 C.ar 1 UNK 0.0000 37 C37 -1.2030 0.0296 -1.0530 C.ar 1 UNK 0.0000 38 H38 -1.0341 -1.9482 -0.3073 H 1 UNK 0.0000 39 H39 0.7793 -0.7807 0.6514 H 1 UNK 0.0000 40 H40 1.6829 -0.2446 -2.1702 H 1 UNK 0.0000 41 H41 1.3791 1.9580 -1.7412 H 1 UNK 0.0000 42 H42 -1.1561 -7.2833 -2.9262 H 1 UNK 0.0000 43 H43 -1.9303 -5.9174 -2.1314 H 1 UNK 0.0000 44 H44 -0.1778 -6.1842 -1.9586 H 1 UNK 0.0000 45 H45 -0.7495 -3.9629 -1.4934 H 1 UNK 0.0000 46 H46 -0.2120 -0.2111 -3.5520 H 1 UNK 0.0000 47 H47 -0.1639 -1.9757 -6.6388 H 1 UNK 0.0000 48 H48 -0.5473 -4.9078 -5.8886 H 1 UNK 0.0000 49 H49 3.3368 0.1801 0.3377 H 1 UNK 0.0000 50 H50 3.8760 0.0632 -1.3472 H 1 UNK 0.0000 51 H51 0.9944 1.5586 1.1989 H 1 UNK 0.0000 52 H52 2.5058 2.8214 2.5860 H 1 UNK 0.0000 53 H53 3.7326 4.9265 2.9252 H 1 UNK 0.0000 54 H54 3.1042 5.9638 -1.2145 H 1 UNK 0.0000 55 H55 1.8798 3.8974 -1.5680 H 1 UNK 0.0000 56 H56 -0.6963 3.4456 -1.0344 H 1 UNK 0.0000 57 H57 -5.2368 3.1839 -2.2605 H 1 UNK 0.0000 58 H58 -5.3784 3.2043 -0.4867 H 1 UNK 0.0000 59 H59 -3.1715 -0.9047 -1.1910 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 9 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 9 ar 16 8 47 1 17 9 10 1 18 10 48 1 19 11 38 1 20 11 37 1 21 11 12 1 22 12 39 1 23 12 16 1 24 12 13 1 25 13 40 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 16 17 2 33 18 41 1 34 18 19 1 35 18 29 1 36 19 20 1 37 19 51 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 52 1 42 22 23 ar 43 22 53 1 44 23 24 ar 45 23 26 1 46 24 25 ar 47 24 54 1 48 25 55 1 49 26 27 2 50 26 28 1 51 29 37 ar 52 29 30 ar 53 30 31 ar 54 30 56 1 55 31 35 ar 56 31 32 1 57 32 33 1 58 33 34 1 59 33 57 1 60 33 58 1 61 34 35 1 62 35 36 ar 63 36 37 ar 64 36 59 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT