@MOLECULE HT2LIG000749 39 41 1 SMALL USER_CHARGES @ATOM 1 C1 -0.8573 2.6024 0.0115 C.3 1 UNK 0.0000 2 C2 0.5561 2.0660 -0.2569 C.3 1 UNK 0.0000 3 C3 1.2824 1.8900 1.0942 C.3 1 UNK 0.0000 4 C4 1.3340 3.0831 -1.1022 C.3 1 UNK 0.0000 5 N5 0.4562 0.8309 -1.0356 N.pl3 1 UNK 0.0000 6 C6 0.4811 -0.4229 -0.4009 C.ar 1 UNK 0.0000 7 C7 -0.5061 -1.2801 0.0476 C.ar 1 UNK 0.0000 8 N8 0.0861 -2.4020 0.6301 N.2 1 UNK 0.0000 9 C9 1.3994 -2.2598 0.5095 C.ar 1 UNK 0.0000 10 C10 2.4876 -3.0845 0.9000 C.ar 1 UNK 0.0000 11 C11 3.7774 -2.6871 0.6255 C.ar 1 UNK 0.0000 12 C12 4.0227 -1.4665 -0.0478 C.ar 1 UNK 0.0000 13 Cl13 5.6400 -0.9845 -0.3922 Cl 1 UNK 0.0000 14 C14 2.9746 -0.6637 -0.4273 C.ar 1 UNK 0.0000 15 N15 1.6974 -1.0446 -0.1447 N.pl3 1 UNK 0.0000 16 C16 -1.9797 -1.1871 0.0086 C.ar 1 UNK 0.0000 17 C17 -2.7678 -2.0362 0.8232 C.ar 1 UNK 0.0000 18 C18 -4.1747 -1.9657 0.7951 C.ar 1 UNK 0.0000 19 C19 -4.8153 -1.0391 -0.0457 C.ar 1 UNK 0.0000 20 F20 -6.1661 -0.9637 -0.0688 F 1 UNK 0.0000 21 C21 -4.0475 -0.1885 -0.8608 C.ar 1 UNK 0.0000 22 C22 -2.6406 -0.2665 -0.8364 C.ar 1 UNK 0.0000 23 H23 -1.4364 1.9113 0.6255 H 1 UNK 0.0000 24 H24 -1.4091 2.7739 -0.9131 H 1 UNK 0.0000 25 H25 -0.8219 3.5528 0.5454 H 1 UNK 0.0000 26 H26 1.3182 2.8347 1.6370 H 1 UNK 0.0000 27 H27 0.7746 1.1761 1.7438 H 1 UNK 0.0000 28 H28 2.3143 1.5650 0.9711 H 1 UNK 0.0000 29 H29 2.3439 2.7324 -1.3174 H 1 UNK 0.0000 30 H30 0.8452 3.2725 -2.0583 H 1 UNK 0.0000 31 H31 1.4264 4.0408 -0.5893 H 1 UNK 0.0000 32 H32 -0.3131 0.9009 -1.6882 H 1 UNK 0.0000 33 H33 2.2781 -4.0199 1.4055 H 1 UNK 0.0000 34 H34 4.6123 -3.3156 0.9226 H 1 UNK 0.0000 35 H35 3.0851 0.2796 -0.9480 H 1 UNK 0.0000 36 H36 -2.2924 -2.7524 1.4778 H 1 UNK 0.0000 37 H37 -4.7638 -2.6203 1.4197 H 1 UNK 0.0000 38 H38 -4.5430 0.5224 -1.5043 H 1 UNK 0.0000 39 H39 -2.0763 0.3898 -1.4768 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 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 6 15 ar 17 6 7 ar 18 7 8 ar 19 7 16 1 20 8 9 ar 21 9 15 ar 22 9 10 ar 23 10 11 ar 24 10 33 1 25 11 12 ar 26 11 34 1 27 12 13 1 28 12 14 ar 29 14 15 ar 30 14 35 1 31 16 22 ar 32 16 17 ar 33 17 18 ar 34 17 36 1 35 18 19 ar 36 18 37 1 37 19 20 1 38 19 21 ar 39 21 22 ar 40 21 38 1 41 22 39 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT