@MOLECULE HT2LIG000762 46 48 1 SMALL USER_CHARGES @ATOM 1 C1 -7.2424 -0.0152 0.4668 C.3 1 UNK 0.0000 2 C2 -6.1240 0.9247 0.0058 C.3 1 UNK 0.0000 3 O3 -4.8880 0.2308 0.0358 O.3 1 UNK 0.0000 4 C4 -3.7421 0.9134 -0.1321 C.2 1 UNK 0.0000 5 O5 -3.6768 2.1266 -0.3375 O.2 1 UNK 0.0000 6 C6 -2.5583 0.0433 -0.0182 C.ar 1 UNK 0.0000 7 C7 -2.4762 -1.3899 0.1506 C.ar 1 UNK 0.0000 8 N8 -1.2103 -1.8735 0.2586 N.2 1 UNK 0.0000 9 N9 -0.4813 -0.7457 0.1534 N.pl3 1 UNK 0.0000 10 C10 0.8166 -0.3771 0.2066 C.ar 1 UNK 0.0000 11 N11 1.9942 -1.1146 0.4204 N.pl3 1 UNK 0.0000 12 C12 2.2291 -2.4790 -0.0417 C.3 1 UNK 0.0000 13 C13 1.6842 -2.7057 -1.4662 C.3 1 UNK 0.0000 14 C14 1.6495 -3.5032 0.9498 C.3 1 UNK 0.0000 15 C15 3.7532 -2.6802 -0.0837 C.3 1 UNK 0.0000 16 C16 0.8530 1.0667 0.0626 C.ar 1 UNK 0.0000 17 N17 -0.4468 1.4916 -0.0729 N.pl3 1 UNK 0.0000 18 C18 -1.1907 0.3678 -0.0018 C.ar 1 UNK 0.0000 19 C19 1.9483 2.0534 0.0306 C.ar 1 UNK 0.0000 20 C20 1.7776 3.3419 0.5867 C.ar 1 UNK 0.0000 21 C21 2.8226 4.2863 0.5568 C.ar 1 UNK 0.0000 22 C22 4.0555 3.9527 -0.0327 C.ar 1 UNK 0.0000 23 Cl23 5.3380 5.1046 -0.0659 Cl 1 UNK 0.0000 24 C24 4.2384 2.6764 -0.5945 C.ar 1 UNK 0.0000 25 C25 3.1894 1.7364 -0.5658 C.ar 1 UNK 0.0000 26 H26 -0.7157 2.4545 -0.2068 H 1 UNK 0.0000 27 H27 -8.2049 0.4965 0.4587 H 1 UNK 0.0000 28 H28 -7.3204 -0.8859 -0.1852 H 1 UNK 0.0000 29 H29 -7.0623 -0.3702 1.4823 H 1 UNK 0.0000 30 H30 -6.0812 1.7962 0.6610 H 1 UNK 0.0000 31 H31 -6.3190 1.2843 -1.0051 H 1 UNK 0.0000 32 H32 -3.2935 -2.0935 0.2083 H 1 UNK 0.0000 33 H33 2.8149 -0.5566 0.5974 H 1 UNK 0.0000 34 H34 1.9667 -3.6895 -1.8415 H 1 UNK 0.0000 35 H35 0.5971 -2.6615 -1.5096 H 1 UNK 0.0000 36 H36 2.0718 -1.9663 -2.1676 H 1 UNK 0.0000 37 H37 1.9038 -4.5219 0.6562 H 1 UNK 0.0000 38 H38 2.0373 -3.3478 1.9567 H 1 UNK 0.0000 39 H39 0.5659 -3.4624 1.0155 H 1 UNK 0.0000 40 H40 4.2048 -2.5415 0.8997 H 1 UNK 0.0000 41 H41 4.2340 -1.9824 -0.7704 H 1 UNK 0.0000 42 H42 4.0105 -3.6871 -0.4154 H 1 UNK 0.0000 43 H43 0.8419 3.6098 1.0557 H 1 UNK 0.0000 44 H44 2.6819 5.2652 0.9900 H 1 UNK 0.0000 45 H45 5.1835 2.4202 -1.0497 H 1 UNK 0.0000 46 H46 3.3393 0.7660 -1.0167 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 18 ar 12 6 7 ar 13 7 8 ar 14 7 32 1 15 8 9 ar 16 9 18 ar 17 9 10 ar 18 10 11 1 19 10 16 ar 20 11 12 1 21 11 33 1 22 12 13 1 23 12 14 1 24 12 15 1 25 13 34 1 26 13 35 1 27 13 36 1 28 14 37 1 29 14 38 1 30 14 39 1 31 15 40 1 32 15 41 1 33 15 42 1 34 16 17 ar 35 16 19 1 36 17 26 1 37 17 18 ar 38 19 25 ar 39 19 20 ar 40 20 21 ar 41 20 43 1 42 21 22 ar 43 21 44 1 44 22 23 1 45 22 24 ar 46 24 25 ar 47 24 45 1 48 25 46 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT