@MOLECULE HT2LIG000003 49 53 1 SMALL USER_CHARGES @ATOM 1 C1 -1.9970 3.7656 -3.3950 C.3 1 UNK 0.0000 2 O2 -1.4626 4.1709 -2.1431 O.3 1 UNK 0.0000 3 C3 -0.9285 3.1975 -1.3228 C.ar 1 UNK 0.0000 4 C4 -0.9285 1.8142 -1.6188 C.ar 1 UNK 0.0000 5 C5 -0.3589 0.8863 -0.7222 C.ar 1 UNK 0.0000 6 C6 0.2124 1.3511 0.4841 C.ar 1 UNK 0.0000 7 C7 0.2376 2.7319 0.7925 C.ar 1 UNK 0.0000 8 O8 0.8044 3.2505 1.9387 O.3 1 UNK 0.0000 9 C9 1.5640 2.3818 2.7653 C.3 1 UNK 0.0000 10 C10 -0.3473 3.6378 -0.1184 C.ar 1 UNK 0.0000 11 O11 -0.3599 4.9767 0.1372 O.3 1 UNK 0.0000 12 C12 -0.3794 -0.6042 -1.0729 C.3 1 UNK 0.0000 13 C13 0.8893 -1.1220 -1.7675 C.3 1 UNK 0.0000 14 C14 2.0696 -1.1917 -0.8290 C.3 1 UNK 0.0000 15 C15 3.2335 -1.3614 -1.8091 C.3 1 UNK 0.0000 16 O16 2.8094 -0.5807 -2.9258 O.3 1 UNK 0.0000 17 C17 1.4823 -0.3949 -2.9570 C.2 1 UNK 0.0000 18 O18 0.8316 0.2064 -3.8074 O.2 1 UNK 0.0000 19 C19 1.8258 -2.2695 0.2372 C.3 1 UNK 0.0000 20 O20 2.7595 -2.0599 1.2726 O.3 1 UNK 0.0000 21 C21 0.3813 -2.2710 0.7598 C.ar 1 UNK 0.0000 22 C22 0.0705 -3.0938 1.8720 C.ar 1 UNK 0.0000 23 C23 -1.2476 -3.1032 2.3504 C.ar 1 UNK 0.0000 24 O24 -1.7676 -3.8068 3.3875 O.3 1 UNK 0.0000 25 C25 -3.1271 -3.4558 3.4458 C.3 1 UNK 0.0000 26 O26 -3.4080 -2.5375 2.4211 O.3 1 UNK 0.0000 27 C27 -2.2349 -2.3399 1.7689 C.ar 1 UNK 0.0000 28 C28 -1.9735 -1.5178 0.6648 C.ar 1 UNK 0.0000 29 C29 -0.6548 -1.4851 0.1484 C.ar 1 UNK 0.0000 30 H30 -1.2088 -0.7621 -1.7650 H 1 UNK 0.0000 31 H31 0.6771 -2.1309 -2.1228 H 1 UNK 0.0000 32 H32 2.1901 -0.2255 -0.3379 H 1 UNK 0.0000 33 H33 2.0078 -3.2547 -0.1969 H 1 UNK 0.0000 34 H34 -2.8460 3.0926 -3.2673 H 1 UNK 0.0000 35 H35 -2.3510 4.6437 -3.9345 H 1 UNK 0.0000 36 H36 -1.2405 3.2803 -4.0139 H 1 UNK 0.0000 37 H37 -1.3554 1.4430 -2.5379 H 1 UNK 0.0000 38 H38 0.6326 0.6311 1.1689 H 1 UNK 0.0000 39 H39 2.3680 1.8999 2.2067 H 1 UNK 0.0000 40 H40 2.0222 2.9615 3.5661 H 1 UNK 0.0000 41 H41 0.9362 1.6188 3.2269 H 1 UNK 0.0000 42 H42 -0.7830 5.4086 -0.5908 H 1 UNK 0.0000 43 H43 4.1765 -1.0020 -1.3967 H 1 UNK 0.0000 44 H44 3.3547 -2.4022 -2.1122 H 1 UNK 0.0000 45 H45 2.5807 -2.6743 1.9685 H 1 UNK 0.0000 46 H46 0.8168 -3.7113 2.3480 H 1 UNK 0.0000 47 H47 -3.3475 -3.0013 4.4127 H 1 UNK 0.0000 48 H48 -3.7434 -4.3468 3.3172 H 1 UNK 0.0000 49 H49 -2.7647 -0.9279 0.2251 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 38 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 39 1 18 9 40 1 19 9 41 1 20 10 11 1 21 11 42 1 22 12 30 1 23 12 29 1 24 12 13 1 25 13 31 1 26 13 17 1 27 13 14 1 28 14 32 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 43 1 33 15 44 1 34 16 17 1 35 17 18 2 36 19 33 1 37 19 20 1 38 19 21 1 39 20 45 1 40 21 29 ar 41 21 22 ar 42 22 23 ar 43 22 46 1 44 23 27 ar 45 23 24 1 46 24 25 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 27 1 51 27 28 ar 52 28 29 ar 53 28 49 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT