@MOLECULE HT2LIG000615 31 32 1 SMALL USER_CHARGES @ATOM 1 C1 -6.2273 2.6963 -3.0415 C.3 1 UNK 0.0000 2 N2 -5.1039 2.3850 -2.1487 N.pl3 1 UNK 0.0000 3 C3 -4.7030 3.4863 -1.2599 C.3 1 UNK 0.0000 4 C4 -4.5444 1.1323 -2.0952 C.2 1 UNK 0.0000 5 S5 -5.1299 -0.2113 -2.9082 S.2 1 UNK 0.0000 6 N6 -3.4156 1.1355 -1.3351 N.pl3 1 UNK 0.0000 7 N7 -2.6181 0.0592 -1.0881 N.2 1 UNK 0.0000 8 C8 -1.5611 0.2437 -0.3765 C.2 1 UNK 0.0000 9 C9 -0.6202 -0.8436 -0.0398 C.ar 1 UNK 0.0000 10 C10 0.5324 -0.5470 0.7115 C.ar 1 UNK 0.0000 11 C11 1.4188 -1.5886 1.0195 C.ar 1 UNK 0.0000 12 C12 1.1171 -2.8847 0.5672 C.ar 1 UNK 0.0000 13 C13 1.9850 -3.9531 0.8589 C.ar 1 UNK 0.0000 14 C14 1.6524 -5.2319 0.3912 C.ar 1 UNK 0.0000 15 C15 0.4682 -5.3812 -0.3444 C.ar 1 UNK 0.0000 16 N16 -0.3565 -4.3587 -0.6182 N.ar 1 UNK 0.0000 17 C17 -0.0652 -3.1161 -0.1854 C.ar 1 UNK 0.0000 18 N18 -0.8913 -2.0921 -0.4632 N.ar 1 UNK 0.0000 19 H19 -6.0031 2.3930 -4.0662 H 1 UNK 0.0000 20 H20 -7.1268 2.1671 -2.7218 H 1 UNK 0.0000 21 H21 -6.4578 3.7615 -3.0685 H 1 UNK 0.0000 22 H22 -5.3980 4.3248 -1.3163 H 1 UNK 0.0000 23 H23 -3.7164 3.8632 -1.5329 H 1 UNK 0.0000 24 H24 -4.6876 3.1641 -0.2175 H 1 UNK 0.0000 25 H25 -3.1373 2.0086 -0.9189 H 1 UNK 0.0000 26 H26 -1.3290 1.2399 0.0015 H 1 UNK 0.0000 27 H27 0.7395 0.4601 1.0454 H 1 UNK 0.0000 28 H28 2.3132 -1.3948 1.5934 H 1 UNK 0.0000 29 H29 2.8900 -3.7980 1.4280 H 1 UNK 0.0000 30 H30 2.2866 -6.0853 0.5877 H 1 UNK 0.0000 31 H31 0.1718 -6.3481 -0.7242 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 3 22 1 8 3 23 1 9 3 24 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 25 1 14 7 8 2 15 8 9 1 16 8 26 1 17 9 18 ar 18 9 10 ar 19 10 11 ar 20 10 27 1 21 11 12 ar 22 11 28 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 29 1 27 14 15 ar 28 14 30 1 29 15 16 ar 30 15 31 1 31 16 17 ar 32 17 18 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT