@MOLECULE HT2LIG000767 28 30 1 SMALL USER_CHARGES @ATOM 1 N1 0.5527 2.2804 0.3352 N.pl3 1 UNK 0.0000 2 C2 0.8178 0.9174 0.1448 C.ar 1 UNK 0.0000 3 C3 -0.0116 -0.1774 0.0188 C.ar 1 UNK 0.0000 4 N4 0.7528 -1.3358 -0.1089 N.2 1 UNK 0.0000 5 C5 2.0259 -0.9615 -0.0923 C.ar 1 UNK 0.0000 6 C6 3.2365 -1.6968 -0.1944 C.ar 1 UNK 0.0000 7 C7 4.4429 -1.0337 -0.1522 C.ar 1 UNK 0.0000 8 C8 4.4822 0.3734 -0.0046 C.ar 1 UNK 0.0000 9 Br9 6.1553 1.2731 0.0429 Br 1 UNK 0.0000 10 C10 3.3169 1.0933 0.1025 C.ar 1 UNK 0.0000 11 N11 2.1202 0.4430 0.0590 N.pl3 1 UNK 0.0000 12 C12 -1.4791 -0.2658 -0.0030 C.ar 1 UNK 0.0000 13 C13 -2.2610 0.8172 -0.4616 C.ar 1 UNK 0.0000 14 C14 -3.6675 0.7293 -0.4856 C.ar 1 UNK 0.0000 15 C15 -4.3096 -0.4483 -0.0536 C.ar 1 UNK 0.0000 16 C16 -3.5383 -1.5362 0.4018 C.ar 1 UNK 0.0000 17 C17 -2.1318 -1.4437 0.4258 C.ar 1 UNK 0.0000 18 C18 -5.7608 -0.5419 -0.0826 C.1 1 UNK 0.0000 19 N19 -6.9149 -0.6155 -0.1059 N.1 1 UNK 0.0000 20 H20 -0.3907 2.6117 0.4906 H 1 UNK 0.0000 21 H21 1.2441 3.0093 0.4459 H 1 UNK 0.0000 22 H22 3.1841 -2.7733 -0.3086 H 1 UNK 0.0000 23 H23 5.3714 -1.5920 -0.2345 H 1 UNK 0.0000 24 H24 3.2846 2.1684 0.2157 H 1 UNK 0.0000 25 H25 -1.7791 1.7162 -0.8145 H 1 UNK 0.0000 26 H26 -4.2508 1.5662 -0.8426 H 1 UNK 0.0000 27 H27 -4.0206 -2.4455 0.7313 H 1 UNK 0.0000 28 H28 -1.5467 -2.2836 0.7728 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 2 11 ar 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 5 11 ar 10 5 6 ar 11 6 7 ar 12 6 22 1 13 7 8 ar 14 7 23 1 15 8 9 1 16 8 10 ar 17 10 11 ar 18 10 24 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 25 1 23 14 15 ar 24 14 26 1 25 15 16 ar 26 15 18 1 27 16 17 ar 28 16 27 1 29 17 28 1 30 18 19 3 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT