@MOLECULE HT2LIG000012 60 64 1 SMALL USER_CHARGES @ATOM 1 C1 4.3631 -2.5345 -0.6822 C.3 1 UNK 0.0000 2 O2 3.6758 -3.7779 -0.6727 O.3 1 UNK 0.0000 3 C3 2.3977 -3.8059 -0.1500 C.ar 1 UNK 0.0000 4 C4 1.7744 -2.7051 0.4823 C.ar 1 UNK 0.0000 5 C5 0.4607 -2.8109 0.9811 C.ar 1 UNK 0.0000 6 C6 -0.2200 -4.0424 0.8585 C.ar 1 UNK 0.0000 7 C7 0.3670 -5.1509 0.2203 C.ar 1 UNK 0.0000 8 O8 -0.4322 -6.2747 0.1482 O.3 1 UNK 0.0000 9 C9 -0.1463 -7.2754 -0.8166 C.3 1 UNK 0.0000 10 C10 1.6961 -5.0224 -0.2735 C.ar 1 UNK 0.0000 11 O11 2.3820 -6.0372 -0.8726 O.3 1 UNK 0.0000 12 C12 -0.1994 -1.5895 1.6317 C.3 1 UNK 0.0000 13 C13 -0.9378 -0.6652 0.6494 C.3 1 UNK 0.0000 14 C14 -2.2171 -1.2888 0.1535 C.3 1 UNK 0.0000 15 C15 -2.5435 -0.5450 -1.1420 C.3 1 UNK 0.0000 16 O16 -1.2452 -0.1716 -1.6040 O.3 1 UNK 0.0000 17 C17 -0.2949 -0.2231 -0.6524 C.2 1 UNK 0.0000 18 O18 0.8906 0.0754 -0.7760 O.2 1 UNK 0.0000 19 C19 -3.2489 -1.4605 1.2807 C.3 1 UNK 0.0000 20 N20 -4.1653 -0.3200 1.4756 N.3 1 UNK 0.0000 21 C21 -3.6705 0.9089 2.1044 C.3 1 UNK 0.0000 22 C22 -3.2941 1.9964 1.0843 C.3 1 UNK 0.0000 23 C23 -4.8083 1.4227 3.0067 C.3 1 UNK 0.0000 24 O24 -5.3629 0.3329 3.7268 O.3 1 UNK 0.0000 25 C25 -2.5908 -1.9237 2.5914 C.ar 1 UNK 0.0000 26 C26 -3.4357 -2.3153 3.6595 C.ar 1 UNK 0.0000 27 C27 -2.8486 -2.7333 4.8617 C.ar 1 UNK 0.0000 28 O28 -3.4544 -3.1422 6.0053 O.3 1 UNK 0.0000 29 C29 -2.4164 -3.4529 6.8984 C.3 1 UNK 0.0000 30 O30 -1.1826 -3.2141 6.2711 O.3 1 UNK 0.0000 31 C31 -1.4816 -2.7769 5.0219 C.ar 1 UNK 0.0000 32 C32 -0.6084 -2.4078 3.9895 C.ar 1 UNK 0.0000 33 C33 -1.1634 -1.9777 2.7592 C.ar 1 UNK 0.0000 34 H34 0.5973 -1.0008 2.0902 H 1 UNK 0.0000 35 H35 -1.9731 -2.3014 -0.1692 H 1 UNK 0.0000 36 H36 -3.8731 -2.3000 0.9696 H 1 UNK 0.0000 37 H37 3.8054 -1.7734 -1.2306 H 1 UNK 0.0000 38 H38 5.3250 -2.6595 -1.1789 H 1 UNK 0.0000 39 H39 4.5586 -2.1798 0.3306 H 1 UNK 0.0000 40 H40 2.2845 -1.7593 0.5835 H 1 UNK 0.0000 41 H41 -1.0141 -7.9263 -0.9186 H 1 UNK 0.0000 42 H42 0.6924 -7.8990 -0.5064 H 1 UNK 0.0000 43 H43 0.0566 -6.8467 -1.7992 H 1 UNK 0.0000 44 H44 3.2411 -5.7011 -1.0910 H 1 UNK 0.0000 45 H45 -3.1573 0.3388 -0.9794 H 1 UNK 0.0000 46 H46 -3.0524 -1.1863 -1.8618 H 1 UNK 0.0000 47 H47 -4.8783 -0.6155 2.1514 H 1 UNK 0.0000 48 H48 -2.8153 0.6923 2.7465 H 1 UNK 0.0000 49 H49 -2.4169 1.7539 0.4924 H 1 UNK 0.0000 50 H50 -3.0700 2.9352 1.5917 H 1 UNK 0.0000 51 H51 -4.1149 2.1895 0.3927 H 1 UNK 0.0000 52 H52 -4.4355 2.1785 3.7002 H 1 UNK 0.0000 53 H53 -5.5987 1.8877 2.4144 H 1 UNK 0.0000 54 H54 -5.9762 0.6712 4.3634 H 1 UNK 0.0000 55 H55 -4.5107 -2.2853 3.5631 H 1 UNK 0.0000 56 H56 -2.4832 -4.5033 7.1841 H 1 UNK 0.0000 57 H57 -2.5010 -2.8293 7.7892 H 1 UNK 0.0000 58 H58 -1.2241 -4.1502 1.2420 H 1 UNK 0.0000 59 H59 0.4606 -2.4615 4.1354 H 1 UNK 0.0000 60 H60 -1.1693 0.2444 1.1955 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 58 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 41 1 18 9 42 1 19 9 43 1 20 10 11 1 21 11 44 1 22 12 34 1 23 12 33 1 24 12 13 1 25 13 17 1 26 13 14 1 27 13 60 1 28 14 35 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 45 1 33 15 46 1 34 16 17 1 35 17 18 2 36 19 36 1 37 19 20 1 38 19 25 1 39 20 21 1 40 20 47 1 41 21 22 1 42 21 23 1 43 21 48 1 44 22 49 1 45 22 50 1 46 22 51 1 47 23 24 1 48 23 52 1 49 23 53 1 50 24 54 1 51 25 33 ar 52 25 26 ar 53 26 27 ar 54 26 55 1 55 27 31 ar 56 27 28 1 57 28 29 1 58 29 30 1 59 29 56 1 60 29 57 1 61 30 31 1 62 31 32 ar 63 32 33 ar 64 32 59 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT