@MOLECULE HT2LIG000770 34 36 1 SMALL USER_CHARGES @ATOM 1 C1 -6.3547 -1.3968 0.1920 C.3 1 UNK 0.0000 2 C2 -5.2779 -0.3894 -0.2216 C.3 1 UNK 0.0000 3 O3 -4.0082 -1.0182 -0.1748 O.3 1 UNK 0.0000 4 C4 -2.8967 -0.2733 -0.3016 C.2 1 UNK 0.0000 5 O5 -2.8911 0.9459 -0.4792 O.2 1 UNK 0.0000 6 C6 -1.6723 -1.0836 -0.1779 C.ar 1 UNK 0.0000 7 C7 -1.5199 -2.5169 -0.0313 C.ar 1 UNK 0.0000 8 N8 -0.2326 -2.9438 0.0970 N.2 1 UNK 0.0000 9 N9 0.4228 -1.7741 0.0213 N.pl3 1 UNK 0.0000 10 C10 1.6946 -1.3663 0.1027 C.ar 1 UNK 0.0000 11 N11 2.8149 -2.1644 0.3155 N.pl3 1 UNK 0.0000 12 C12 1.7020 0.0792 -0.0124 C.ar 1 UNK 0.0000 13 N13 0.3863 0.4600 -0.1651 N.pl3 1 UNK 0.0000 14 C14 -0.3237 -0.6901 -0.1290 C.ar 1 UNK 0.0000 15 C15 2.7685 1.0982 0.0066 C.ar 1 UNK 0.0000 16 C16 2.5143 2.4069 0.4788 C.ar 1 UNK 0.0000 17 C17 3.5340 3.3788 0.5019 C.ar 1 UNK 0.0000 18 C18 4.8257 3.0542 0.0501 C.ar 1 UNK 0.0000 19 Cl19 6.0771 4.2400 0.0842 Cl 1 UNK 0.0000 20 C20 5.0933 1.7583 -0.4260 C.ar 1 UNK 0.0000 21 C21 4.0695 0.7904 -0.4499 C.ar 1 UNK 0.0000 22 H22 0.0869 1.4148 -0.2905 H 1 UNK 0.0000 23 H23 -7.3424 -0.9366 0.1695 H 1 UNK 0.0000 24 H24 -6.3696 -2.2556 -0.4798 H 1 UNK 0.0000 25 H25 -6.1810 -1.7643 1.2042 H 1 UNK 0.0000 26 H26 -5.4681 -0.0206 -1.2301 H 1 UNK 0.0000 27 H27 -5.2979 0.4694 0.4513 H 1 UNK 0.0000 28 H28 -2.3029 -3.2606 -0.0026 H 1 UNK 0.0000 29 H29 2.6229 -3.1230 0.5728 H 1 UNK 0.0000 30 H30 3.6362 -1.7476 0.7241 H 1 UNK 0.0000 31 H31 1.5334 2.6717 0.8447 H 1 UNK 0.0000 32 H32 3.3284 4.3722 0.8711 H 1 UNK 0.0000 33 H33 6.0842 1.5073 -0.7739 H 1 UNK 0.0000 34 H34 4.2868 -0.1974 -0.8297 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 14 ar 12 6 7 ar 13 7 8 ar 14 7 28 1 15 8 9 ar 16 9 14 ar 17 9 10 ar 18 10 11 1 19 10 12 ar 20 11 29 1 21 11 30 1 22 12 13 ar 23 12 15 1 24 13 22 1 25 13 14 ar 26 15 21 ar 27 15 16 ar 28 16 17 ar 29 16 31 1 30 17 18 ar 31 17 32 1 32 18 19 1 33 18 20 ar 34 20 21 ar 35 20 33 1 36 21 34 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT