@MOLECULE HT2LIG000755 38 40 1 SMALL USER_CHARGES @ATOM 1 C1 -0.5743 2.7974 0.5701 C.3 1 UNK 0.0000 2 C2 0.7083 2.0880 0.1084 C.3 1 UNK 0.0000 3 C3 1.5286 3.0785 -0.7324 C.3 1 UNK 0.0000 4 C4 1.5041 1.7033 1.3759 C.3 1 UNK 0.0000 5 N5 0.3466 0.9526 -0.7512 N.pl3 1 UNK 0.0000 6 C6 0.5095 -0.3903 -0.3539 C.ar 1 UNK 0.0000 7 C7 -0.3980 -1.3934 -0.0653 C.ar 1 UNK 0.0000 8 N8 0.2850 -2.5602 0.2759 N.2 1 UNK 0.0000 9 C9 1.5807 -2.3098 0.1192 C.ar 1 UNK 0.0000 10 C10 2.7572 -3.0976 0.2696 C.ar 1 UNK 0.0000 11 N11 3.9445 -2.6289 0.0048 N.2 1 UNK 0.0000 12 C12 4.0614 -1.3421 -0.4465 C.ar 1 UNK 0.0000 13 C13 3.0003 -0.5009 -0.6171 C.ar 1 UNK 0.0000 14 N14 1.7690 -0.9816 -0.3093 N.pl3 1 UNK 0.0000 15 C15 -1.8747 -1.4173 -0.0839 C.ar 1 UNK 0.0000 16 C16 -2.5646 -2.6498 -0.1844 C.ar 1 UNK 0.0000 17 C17 -3.9722 -2.6919 -0.2260 C.ar 1 UNK 0.0000 18 C18 -4.7138 -1.4986 -0.1634 C.ar 1 UNK 0.0000 19 Cl19 -6.4364 -1.5457 -0.2127 Cl 1 UNK 0.0000 20 C20 -4.0442 -0.2663 -0.0611 C.ar 1 UNK 0.0000 21 C21 -2.6360 -0.2291 -0.0256 C.ar 1 UNK 0.0000 22 H22 -1.1372 2.1932 1.2814 H 1 UNK 0.0000 23 H23 -1.2308 3.0461 -0.2645 H 1 UNK 0.0000 24 H24 -0.3411 3.7324 1.0805 H 1 UNK 0.0000 25 H25 1.7907 3.9679 -0.1585 H 1 UNK 0.0000 26 H26 0.9720 3.4120 -1.6094 H 1 UNK 0.0000 27 H27 2.4602 2.6419 -1.0883 H 1 UNK 0.0000 28 H28 2.5021 1.3310 1.1576 H 1 UNK 0.0000 29 H29 0.9855 0.9553 1.9770 H 1 UNK 0.0000 30 H30 1.6481 2.5736 2.0167 H 1 UNK 0.0000 31 H31 -0.5431 1.0963 -1.2110 H 1 UNK 0.0000 32 H32 2.6489 -4.1253 0.5985 H 1 UNK 0.0000 33 H33 5.0736 -1.0188 -0.6727 H 1 UNK 0.0000 34 H34 3.0468 0.5152 -0.9835 H 1 UNK 0.0000 35 H35 -2.0104 -3.5764 -0.2361 H 1 UNK 0.0000 36 H36 -4.4833 -3.6396 -0.3068 H 1 UNK 0.0000 37 H37 -4.6127 0.6503 -0.0104 H 1 UNK 0.0000 38 H38 -2.1445 0.7223 0.0527 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 6 14 ar 17 6 7 ar 18 7 8 ar 19 7 15 1 20 8 9 ar 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 32 1 25 11 12 ar 26 12 13 ar 27 12 33 1 28 13 14 ar 29 13 34 1 30 15 21 ar 31 15 16 ar 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 36 1 36 18 19 1 37 18 20 ar 38 20 21 ar 39 20 37 1 40 21 38 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT