@MOLECULE HT2LIG000011 60 64 1 SMALL USER_CHARGES @ATOM 1 C1 -5.7705 0.6591 7.5718 C.3 1 UNK 0.0000 2 O2 -4.6655 0.5932 8.4619 O.3 1 UNK 0.0000 3 C3 -3.9650 -0.5943 8.5376 C.ar 1 UNK 0.0000 4 C4 -4.3519 -1.7886 7.8862 C.ar 1 UNK 0.0000 5 C5 -3.5771 -2.9629 8.0152 C.ar 1 UNK 0.0000 6 C6 -2.4087 -2.9278 8.8027 C.ar 1 UNK 0.0000 7 C7 -1.9890 -1.7488 9.4462 C.ar 1 UNK 0.0000 8 O8 -0.8176 -1.8386 10.1683 O.3 1 UNK 0.0000 9 C9 0.0260 -0.6978 10.2225 C.3 1 UNK 0.0000 10 C10 -2.7914 -0.5827 9.3191 C.ar 1 UNK 0.0000 11 O11 -2.4981 0.5943 9.9419 O.3 1 UNK 0.0000 12 C12 -3.9497 -4.2541 7.2788 C.3 1 UNK 0.0000 13 C13 -4.8554 -5.2189 8.0654 C.3 1 UNK 0.0000 14 C14 -6.2835 -4.7334 8.1252 C.3 1 UNK 0.0000 15 C15 -6.8730 -5.5209 9.2991 C.3 1 UNK 0.0000 16 O16 -5.7477 -5.6771 10.1567 O.3 1 UNK 0.0000 17 C17 -4.5730 -5.5413 9.5221 C.2 1 UNK 0.0000 18 O18 -3.4534 -5.7034 9.9980 O.2 1 UNK 0.0000 19 C19 -6.9271 -4.7614 6.7258 C.3 1 UNK 0.0000 20 N20 -7.3308 -6.1042 6.3079 N.3 1 UNK 0.0000 21 C21 -8.7234 -6.4570 6.5951 C.3 1 UNK 0.0000 22 C22 -8.9938 -7.9314 6.2536 C.3 1 UNK 0.0000 23 C23 -10.3634 -8.4001 6.7521 C.3 1 UNK 0.0000 24 O24 -8.9740 -8.0585 4.8503 O.3 1 UNK 0.0000 25 C25 -5.9841 -4.1798 5.6686 C.ar 1 UNK 0.0000 26 C26 -6.5301 -3.8738 4.3985 C.ar 1 UNK 0.0000 27 C27 -5.6829 -3.3428 3.4152 C.ar 1 UNK 0.0000 28 O28 -5.9833 -2.9694 2.1462 O.3 1 UNK 0.0000 29 C29 -4.7795 -2.5115 1.5863 C.3 1 UNK 0.0000 30 O30 -3.7596 -2.6080 2.5471 O.3 1 UNK 0.0000 31 C31 -4.3440 -3.1263 3.6560 C.ar 1 UNK 0.0000 32 C32 -3.7614 -3.4265 4.8952 C.ar 1 UNK 0.0000 33 C33 -4.5867 -3.9591 5.9162 C.ar 1 UNK 0.0000 34 H34 -3.0161 -4.7832 7.0793 H 1 UNK 0.0000 35 H35 -4.8406 -6.1759 7.5433 H 1 UNK 0.0000 36 H36 -7.8033 -4.1102 6.7387 H 1 UNK 0.0000 37 H37 -6.1740 1.6717 7.5759 H 1 UNK 0.0000 38 H38 -5.4736 0.4274 6.5476 H 1 UNK 0.0000 39 H39 -6.5707 -0.0162 7.8774 H 1 UNK 0.0000 40 H40 -5.2385 -1.8161 7.2721 H 1 UNK 0.0000 41 H41 0.0523 -0.1635 9.2715 H 1 UNK 0.0000 42 H42 1.0431 -1.0205 10.4436 H 1 UNK 0.0000 43 H43 -0.2754 -0.0126 11.0146 H 1 UNK 0.0000 44 H44 -3.1882 1.2075 9.7281 H 1 UNK 0.0000 45 H45 -7.6896 -4.9920 9.7909 H 1 UNK 0.0000 46 H46 -7.2190 -6.5089 8.9976 H 1 UNK 0.0000 47 H47 -6.7159 -6.8119 6.6905 H 1 UNK 0.0000 48 H48 -9.4030 -5.8121 6.0348 H 1 UNK 0.0000 49 H49 -8.9477 -6.2910 7.6485 H 1 UNK 0.0000 50 H50 -8.2180 -8.5661 6.6845 H 1 UNK 0.0000 51 H51 -10.5467 -9.4425 6.4890 H 1 UNK 0.0000 52 H52 -11.1670 -7.8010 6.3203 H 1 UNK 0.0000 53 H53 -10.4340 -8.3179 7.8372 H 1 UNK 0.0000 54 H54 -8.8622 -8.9669 4.6173 H 1 UNK 0.0000 55 H55 -7.5731 -4.0556 4.1850 H 1 UNK 0.0000 56 H56 -4.5246 -3.1226 0.7196 H 1 UNK 0.0000 57 H57 -4.8928 -1.4725 1.2753 H 1 UNK 0.0000 58 H58 -1.8051 -3.8182 8.9096 H 1 UNK 0.0000 59 H59 -2.7103 -3.2420 5.0635 H 1 UNK 0.0000 60 H60 -6.2676 -3.6890 8.4407 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 35 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 60 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 48 1 43 21 49 1 44 22 23 1 45 22 24 1 46 22 50 1 47 23 51 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