@MOLECULE HT2LIG000621 31 33 1 SMALL USER_CHARGES @ATOM 1 N1 -6.3351 2.9182 -1.2570 N.pl3 1 UNK 0.0000 2 C2 -5.9993 1.6374 -1.0426 C.2 1 UNK 0.0000 3 S3 -7.1414 0.4392 -1.1478 S.2 1 UNK 0.0000 4 N4 -4.6792 1.5048 -0.7608 N.pl3 1 UNK 0.0000 5 N5 -4.0902 0.3174 -0.4735 N.2 1 UNK 0.0000 6 C6 -2.8083 0.2827 -0.3874 C.2 1 UNK 0.0000 7 C7 -2.0574 -0.9505 -0.0772 C.ar 1 UNK 0.0000 8 N8 -1.0287 -0.7425 0.7665 N.ar 1 UNK 0.0000 9 C9 -0.2807 -1.7772 1.1867 C.ar 1 UNK 0.0000 10 C10 0.7839 -1.5402 2.0817 C.ar 1 UNK 0.0000 11 C11 1.5914 -2.5926 2.5514 C.ar 1 UNK 0.0000 12 C12 1.3409 -3.9079 2.1251 C.ar 1 UNK 0.0000 13 C13 0.2845 -4.1606 1.2309 C.ar 1 UNK 0.0000 14 C14 -0.5312 -3.1035 0.7566 C.ar 1 UNK 0.0000 15 C15 -1.5957 -3.3487 -0.1457 C.ar 1 UNK 0.0000 16 N16 -1.8494 -4.6074 -0.5832 N.ar 1 UNK 0.0000 17 C17 -2.8547 -4.8272 -1.4454 C.ar 1 UNK 0.0000 18 C18 -3.6674 -3.8006 -1.9365 C.ar 1 UNK 0.0000 19 C19 -3.4251 -2.4914 -1.4962 C.ar 1 UNK 0.0000 20 C20 -2.3746 -2.2441 -0.5777 C.ar 1 UNK 0.0000 21 H21 -7.3070 3.0948 -1.4707 H 1 UNK 0.0000 22 H22 -5.6744 3.6726 -1.1912 H 1 UNK 0.0000 23 H23 -4.0652 2.3040 -0.7599 H 1 UNK 0.0000 24 H24 -2.2246 1.1901 -0.5467 H 1 UNK 0.0000 25 H25 0.9807 -0.5321 2.4149 H 1 UNK 0.0000 26 H26 2.4003 -2.3894 3.2379 H 1 UNK 0.0000 27 H27 1.9563 -4.7222 2.4816 H 1 UNK 0.0000 28 H28 0.1021 -5.1766 0.9100 H 1 UNK 0.0000 29 H29 -3.0110 -5.8494 -1.7564 H 1 UNK 0.0000 30 H30 -4.4656 -4.0133 -2.6331 H 1 UNK 0.0000 31 H31 -4.0522 -1.7080 -1.8917 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 23 1 8 5 6 2 9 6 7 1 10 6 24 1 11 7 20 ar 12 7 8 ar 13 8 9 ar 14 9 14 ar 15 9 10 ar 16 10 11 ar 17 10 25 1 18 11 12 ar 19 11 26 1 20 12 13 ar 21 12 27 1 22 13 14 ar 23 13 28 1 24 14 15 ar 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 17 18 ar 29 17 29 1 30 18 19 ar 31 18 30 1 32 19 20 ar 33 19 31 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT