@MOLECULE HT2LIG000748 39 41 1 SMALL USER_CHARGES @ATOM 1 C1 -0.8496 2.6072 0.0072 C.3 1 UNK 0.0000 2 C2 0.5632 2.0670 -0.2569 C.3 1 UNK 0.0000 3 C3 1.2848 1.8903 1.0961 C.3 1 UNK 0.0000 4 C4 1.3462 3.0817 -1.1010 C.3 1 UNK 0.0000 5 N5 0.4620 0.8318 -1.0351 N.pl3 1 UNK 0.0000 6 C6 0.4897 -0.4223 -0.4003 C.ar 1 UNK 0.0000 7 C7 -0.4956 -1.2813 0.0486 C.ar 1 UNK 0.0000 8 N8 0.0991 -2.4025 0.6303 N.2 1 UNK 0.0000 9 C9 1.4121 -2.2576 0.5090 C.ar 1 UNK 0.0000 10 C10 2.5019 -3.0803 0.8988 C.ar 1 UNK 0.0000 11 C11 3.7909 -2.6802 0.6242 C.ar 1 UNK 0.0000 12 C12 4.0334 -1.4589 -0.0493 C.ar 1 UNK 0.0000 13 Cl13 5.6497 -0.9734 -0.3941 Cl 1 UNK 0.0000 14 C14 2.9836 -0.6583 -0.4281 C.ar 1 UNK 0.0000 15 N15 1.7072 -1.0415 -0.1451 N.pl3 1 UNK 0.0000 16 C16 -1.9696 -1.1913 0.0105 C.ar 1 UNK 0.0000 17 C17 -2.7556 -2.0471 0.8193 C.ar 1 UNK 0.0000 18 C18 -4.1624 -1.9800 0.7926 C.ar 1 UNK 0.0000 19 C19 -4.8059 -1.0498 -0.0431 C.ar 1 UNK 0.0000 20 Cl20 -6.5277 -0.9606 -0.0744 Cl 1 UNK 0.0000 21 C21 -4.0399 -0.1922 -0.8530 C.ar 1 UNK 0.0000 22 C22 -2.6329 -0.2673 -0.8295 C.ar 1 UNK 0.0000 23 H23 -1.4321 1.9188 0.6198 H 1 UNK 0.0000 24 H24 -1.3984 2.7795 -0.9197 H 1 UNK 0.0000 25 H25 -0.8131 3.5583 0.5397 H 1 UNK 0.0000 26 H26 1.3208 2.8356 1.6388 H 1 UNK 0.0000 27 H27 0.7732 1.1781 1.7450 H 1 UNK 0.0000 28 H28 2.3162 1.5633 0.9770 H 1 UNK 0.0000 29 H29 2.3559 2.7279 -1.3127 H 1 UNK 0.0000 30 H30 0.8606 3.2710 -2.0586 H 1 UNK 0.0000 31 H31 1.4393 4.0393 -0.5885 H 1 UNK 0.0000 32 H32 -0.3088 0.9010 -1.6860 H 1 UNK 0.0000 33 H33 2.2949 -4.0161 1.4047 H 1 UNK 0.0000 34 H34 4.6274 -3.3067 0.9210 H 1 UNK 0.0000 35 H35 3.0920 0.2856 -0.9480 H 1 UNK 0.0000 36 H36 -2.2784 -2.7676 1.4682 H 1 UNK 0.0000 37 H37 -4.7474 -2.6420 1.4134 H 1 UNK 0.0000 38 H38 -4.5343 0.5218 -1.4944 H 1 UNK 0.0000 39 H39 -2.0701 0.3925 -1.4674 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 6 15 ar 17 6 7 ar 18 7 8 ar 19 7 16 1 20 8 9 ar 21 9 15 ar 22 9 10 ar 23 10 11 ar 24 10 33 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 12 14 ar 29 14 15 ar 30 14 35 1 31 16 22 ar 32 16 17 ar 33 17 18 ar 34 17 36 1 35 18 19 ar 36 18 37 1 37 19 20 1 38 19 21 ar 39 21 22 ar 40 21 38 1 41 22 39 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT