@MOLECULE HT2LIG000258 44 48 1 SMALL USER_CHARGES @ATOM 1 C1 -0.2330 -3.6398 0.0254 C.3 1 UNK 0.0000 2 C2 -0.2111 -2.2155 0.6109 C.3 1 UNK 0.0000 3 C3 -0.5312 -2.3184 2.1182 C.3 1 UNK 0.0000 4 O4 -1.2947 -1.5301 -0.0137 O.3 1 UNK 0.0000 5 C5 -1.3135 -0.1500 0.0005 C.2 1 UNK 0.0000 6 C6 -0.2644 0.6059 0.4261 C.2 1 UNK 0.0000 7 C7 1.0707 -0.0376 0.8585 C.3 1 UNK 0.0000 8 C8 1.1286 -1.4827 0.3324 C.3 1 UNK 0.0000 9 C9 1.5013 -1.4461 -1.1717 C.3 1 UNK 0.0000 10 O10 2.7415 -0.8082 -1.4424 O.3 1 UNK 0.0000 11 C11 3.1026 0.2668 -0.6685 C.ar 1 UNK 0.0000 12 C12 4.3013 0.9236 -1.0088 C.ar 1 UNK 0.0000 13 C13 4.7988 1.9674 -0.2081 C.ar 1 UNK 0.0000 14 C14 4.1088 2.3405 0.9577 C.ar 1 UNK 0.0000 15 Br15 4.8000 3.7162 2.0740 Br 1 UNK 0.0000 16 C16 2.9120 1.6872 1.3038 C.ar 1 UNK 0.0000 17 C17 2.3701 0.6779 0.4745 C.ar 1 UNK 0.0000 18 C18 -0.4320 2.0882 0.5088 C.2 1 UNK 0.0000 19 O19 0.2778 2.8204 1.1993 O.2 1 UNK 0.0000 20 C20 -1.6401 2.7216 -0.2279 C.2 1 UNK 0.0000 21 O21 -1.6675 3.9392 -0.4258 O.2 1 UNK 0.0000 22 C22 -2.7408 1.8141 -0.6384 C.ar 1 UNK 0.0000 23 C23 -3.9437 2.3485 -1.1551 C.ar 1 UNK 0.0000 24 C24 -4.9922 1.4937 -1.5422 C.ar 1 UNK 0.0000 25 C25 -4.8420 0.1014 -1.4153 C.ar 1 UNK 0.0000 26 C26 -3.6455 -0.4345 -0.9025 C.ar 1 UNK 0.0000 27 C27 -2.5837 0.4132 -0.5102 C.ar 1 UNK 0.0000 28 H28 1.0563 -0.0602 1.9479 H 1 UNK 0.0000 29 H29 1.9292 -2.0106 0.8535 H 1 UNK 0.0000 30 H30 0.6096 -4.2326 0.3828 H 1 UNK 0.0000 31 H31 -1.1458 -4.1659 0.3055 H 1 UNK 0.0000 32 H32 -0.2078 -3.6384 -1.0638 H 1 UNK 0.0000 33 H33 -0.6803 -1.3458 2.5848 H 1 UNK 0.0000 34 H34 -1.4506 -2.8807 2.2850 H 1 UNK 0.0000 35 H35 0.2670 -2.8278 2.6593 H 1 UNK 0.0000 36 H36 0.7264 -0.9550 -1.7606 H 1 UNK 0.0000 37 H37 1.5960 -2.4548 -1.5699 H 1 UNK 0.0000 38 H38 4.8528 0.6079 -1.8820 H 1 UNK 0.0000 39 H39 5.7202 2.4643 -0.4714 H 1 UNK 0.0000 40 H40 2.4045 1.9853 2.2094 H 1 UNK 0.0000 41 H41 -4.0659 3.4190 -1.2551 H 1 UNK 0.0000 42 H42 -5.9097 1.9055 -1.9377 H 1 UNK 0.0000 43 H43 -5.6434 -0.5580 -1.7152 H 1 UNK 0.0000 44 H44 -3.5494 -1.5077 -0.8208 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 4 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 1 12 5 27 1 13 5 6 2 14 6 7 1 15 6 18 1 16 7 28 1 17 7 17 1 18 7 8 1 19 8 29 1 20 8 9 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 11 1 25 11 17 ar 26 11 12 ar 27 12 13 ar 28 12 38 1 29 13 14 ar 30 13 39 1 31 14 15 1 32 14 16 ar 33 16 17 ar 34 16 40 1 35 18 19 2 36 18 20 1 37 20 21 2 38 20 22 1 39 22 27 ar 40 22 23 ar 41 23 24 ar 42 23 41 1 43 24 25 ar 44 24 42 1 45 25 26 ar 46 25 43 1 47 26 27 ar 48 26 44 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT