@MOLECULE HT2LIG001220 59 64 1 SMALL USER_CHARGES @ATOM 1 C1 2.1862 -1.5946 6.5446 C.3 1 UNK 0.0000 2 O2 1.4056 -1.1556 5.4451 O.3 1 UNK 0.0000 3 C3 1.9899 -0.9494 4.2099 C.ar 1 UNK 0.0000 4 C4 1.0881 -0.5823 3.1937 C.ar 1 UNK 0.0000 5 C5 1.5122 -0.3497 1.8664 C.ar 1 UNK 0.0000 6 C6 2.8827 -0.4715 1.5598 C.ar 1 UNK 0.0000 7 C7 3.8175 -0.8274 2.5606 C.ar 1 UNK 0.0000 8 O8 5.1749 -0.9620 2.3417 O.3 1 UNK 0.0000 9 C9 5.6661 -0.7332 1.0285 C.3 1 UNK 0.0000 10 C10 3.3705 -1.0659 3.8769 C.ar 1 UNK 0.0000 11 O11 4.3457 -1.3989 4.7701 O.3 1 UNK 0.0000 12 C12 0.5200 0.0516 0.7669 C.3 1 UNK 0.0000 13 C13 -0.1437 -1.1216 0.0256 C.3 1 UNK 0.0000 14 C14 -1.1267 -1.8600 0.9002 C.3 1 UNK 0.0000 15 C15 -1.3135 -3.1809 0.1443 C.3 1 UNK 0.0000 16 O16 -0.0198 -3.3896 -0.4160 O.3 1 UNK 0.0000 17 C17 0.6976 -2.2609 -0.5173 C.2 1 UNK 0.0000 18 O18 1.8244 -2.1339 -0.9889 O.2 1 UNK 0.0000 19 C19 -2.3319 -0.9649 1.2569 C.3 1 UNK 0.0000 20 O20 -3.3253 -0.9655 0.2358 O.3 1 UNK 0.0000 21 C21 -4.3938 -1.7902 0.3236 C.2 1 UNK 0.0000 22 O22 -4.4640 -2.7073 1.1447 O.2 1 UNK 0.0000 23 C23 -5.4615 -1.4844 -0.6757 C.ar 1 UNK 0.0000 24 C24 -5.3898 -0.3471 -1.5236 C.ar 1 UNK 0.0000 25 N25 -6.3650 -0.0439 -2.4146 N.ar 1 UNK 0.0000 26 C26 -7.4223 -0.8861 -2.4585 C.ar 1 UNK 0.0000 27 C27 -7.5031 -2.0215 -1.6232 C.ar 1 UNK 0.0000 28 N28 -6.5290 -2.3234 -0.7347 N.ar 1 UNK 0.0000 29 C29 -1.9124 0.4836 1.5451 C.ar 1 UNK 0.0000 30 C30 -2.8978 1.3630 2.0567 C.ar 1 UNK 0.0000 31 C31 -2.5386 2.6944 2.3112 C.ar 1 UNK 0.0000 32 O32 -3.3080 3.7039 2.7897 O.3 1 UNK 0.0000 33 C33 -2.4675 4.8277 2.8591 C.3 1 UNK 0.0000 34 O34 -1.1862 4.4703 2.4078 O.3 1 UNK 0.0000 35 C35 -1.2614 3.1558 2.0815 C.ar 1 UNK 0.0000 36 C36 -0.2554 2.3180 1.5804 C.ar 1 UNK 0.0000 37 C37 -0.5813 0.9667 1.3066 C.ar 1 UNK 0.0000 38 H38 1.0752 0.6261 0.0235 H 1 UNK 0.0000 39 H39 -0.6855 -0.7155 -0.8297 H 1 UNK 0.0000 40 H40 -0.6302 -2.1095 1.8382 H 1 UNK 0.0000 41 H41 -2.7661 -1.3418 2.1848 H 1 UNK 0.0000 42 H42 0.0464 -0.4813 3.4600 H 1 UNK 0.0000 43 H43 3.1972 -0.2924 0.5426 H 1 UNK 0.0000 44 H44 5.1669 -1.4081 4.2958 H 1 UNK 0.0000 45 H45 -2.0397 -3.0907 -0.6636 H 1 UNK 0.0000 46 H46 -1.6128 -3.9998 0.7991 H 1 UNK 0.0000 47 H47 -4.5563 0.3395 -1.4890 H 1 UNK 0.0000 48 H48 -8.2086 -0.6538 -3.1616 H 1 UNK 0.0000 49 H49 -8.3531 -2.6866 -1.6673 H 1 UNK 0.0000 50 H50 -3.9068 1.0267 2.2433 H 1 UNK 0.0000 51 H51 -2.8679 5.6253 2.2319 H 1 UNK 0.0000 52 H52 -2.4077 5.1766 3.8909 H 1 UNK 0.0000 53 H53 0.7412 2.7007 1.4160 H 1 UNK 0.0000 54 H54 6.7468 -0.8762 1.0188 H 1 UNK 0.0000 55 H55 5.2343 -1.4338 0.3121 H 1 UNK 0.0000 56 H56 5.4674 0.2883 0.7009 H 1 UNK 0.0000 57 H57 1.5350 -1.7425 7.4062 H 1 UNK 0.0000 58 H58 2.6712 -2.5493 6.3375 H 1 UNK 0.0000 59 H59 2.9322 -0.8508 6.8264 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 42 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 43 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 54 1 18 9 55 1 19 9 56 1 20 10 11 1 21 11 44 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 45 1 33 15 46 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 21 22 2 41 21 23 1 42 23 28 ar 43 23 24 ar 44 24 25 ar 45 24 47 1 46 25 26 ar 47 26 27 ar 48 26 48 1 49 27 28 ar 50 27 49 1 51 29 37 ar 52 29 30 ar 53 30 31 ar 54 30 50 1 55 31 35 ar 56 31 32 1 57 32 33 1 58 33 34 1 59 33 51 1 60 33 52 1 61 34 35 1 62 35 36 ar 63 36 37 ar 64 36 53 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT