@MOLECULE HT2LIG000769 30 32 1 SMALL USER_CHARGES @ATOM 1 C1 0.4794 5.5889 -0.0447 C.3 1 UNK 0.0000 2 O2 -0.6897 4.7946 0.0934 O.3 1 UNK 0.0000 3 C3 -0.5564 3.4263 0.0159 C.ar 1 UNK 0.0000 4 C4 -1.6971 2.6551 0.3100 C.ar 1 UNK 0.0000 5 C5 -1.6437 1.2479 0.2802 C.ar 1 UNK 0.0000 6 C6 -0.4445 0.5797 -0.0503 C.ar 1 UNK 0.0000 7 C7 0.6923 1.3525 -0.3714 C.ar 1 UNK 0.0000 8 C8 0.6423 2.7603 -0.3370 C.ar 1 UNK 0.0000 9 C9 -0.3835 -0.8906 -0.0452 C.ar 1 UNK 0.0000 10 N10 -1.5436 -1.6361 -0.2559 N.2 1 UNK 0.0000 11 C11 -1.1929 -2.9187 -0.1930 C.ar 1 UNK 0.0000 12 C12 -1.9050 -4.1454 -0.3199 C.ar 1 UNK 0.0000 13 N13 -1.3152 -5.3037 -0.2091 N.2 1 UNK 0.0000 14 C14 0.0315 -5.3429 0.0356 C.ar 1 UNK 0.0000 15 C15 0.8117 -4.2305 0.1748 C.ar 1 UNK 0.0000 16 N16 0.1887 -3.0308 0.0586 N.pl3 1 UNK 0.0000 17 C17 0.6850 -1.7398 0.1565 C.ar 1 UNK 0.0000 18 N18 2.0408 -1.5165 0.4363 N.pl3 1 UNK 0.0000 19 H19 0.2232 6.6359 0.1155 H 1 UNK 0.0000 20 H20 1.2339 5.3182 0.6954 H 1 UNK 0.0000 21 H21 0.9054 5.5019 -1.0447 H 1 UNK 0.0000 22 H22 -2.6206 3.1497 0.5723 H 1 UNK 0.0000 23 H23 -2.5290 0.6771 0.5219 H 1 UNK 0.0000 24 H24 1.6115 0.8629 -0.6537 H 1 UNK 0.0000 25 H25 1.5384 3.3059 -0.5876 H 1 UNK 0.0000 26 H26 -2.9717 -4.1052 -0.5122 H 1 UNK 0.0000 27 H27 0.4593 -6.3385 0.1163 H 1 UNK 0.0000 28 H28 1.8749 -4.2297 0.3680 H 1 UNK 0.0000 29 H29 2.4055 -0.5898 0.6103 H 1 UNK 0.0000 30 H30 2.7148 -2.2502 0.5999 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 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 24 1 16 8 25 1 17 9 17 ar 18 9 10 ar 19 10 11 ar 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 26 1 24 13 14 ar 25 14 15 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 17 ar 30 17 18 1 31 18 29 1 32 18 30 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT