@MOLECULE HT2LIG001206 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5316 1.7942 1.1584 O.3 1 UNK 0.0000 2 C2 -2.9625 0.7777 0.2706 C.3 1 UNK 0.0000 3 C3 -1.7869 0.1378 -0.5164 C.3 1 UNK 0.0000 4 O4 -0.7891 -0.2835 0.3709 O.3 1 UNK 0.0000 5 C5 0.5018 0.1424 0.1244 C.ar 1 UNK 0.0000 6 C6 0.8367 1.5193 0.0079 C.ar 1 UNK 0.0000 7 O7 -0.1244 2.4838 0.1570 O.3 1 UNK 0.0000 8 C8 2.1739 1.9314 -0.2179 C.ar 1 UNK 0.0000 9 C9 3.1833 0.9437 -0.3058 C.ar 1 UNK 0.0000 10 O10 4.4862 1.2923 -0.5307 O.3 1 UNK 0.0000 11 C11 2.8589 -0.4157 -0.1584 C.ar 1 UNK 0.0000 12 C12 1.5312 -0.8283 0.0637 C.ar 1 UNK 0.0000 13 C13 1.2686 -2.2670 0.2248 C.ar 1 UNK 0.0000 14 C14 0.5074 -2.9782 -0.7267 C.ar 1 UNK 0.0000 15 C15 0.2901 -4.3624 -0.5825 C.ar 1 UNK 0.0000 16 C16 0.8340 -5.0510 0.5179 C.ar 1 UNK 0.0000 17 C17 1.5983 -4.3528 1.4712 C.ar 1 UNK 0.0000 18 C18 1.8141 -2.9692 1.3217 C.ar 1 UNK 0.0000 19 C19 2.4979 3.3690 -0.3353 C.ar 1 UNK 0.0000 20 C20 3.3317 3.9983 0.6150 C.ar 1 UNK 0.0000 21 C21 3.6166 5.3748 0.5269 C.ar 1 UNK 0.0000 22 C22 3.0668 6.1414 -0.5171 C.ar 1 UNK 0.0000 23 C23 2.2401 5.5265 -1.4754 C.ar 1 UNK 0.0000 24 C24 1.9605 4.1489 -1.3846 C.ar 1 UNK 0.0000 25 O25 -2.2794 -0.9212 -1.2751 O.3 1 UNK 0.0000 26 C26 -2.8429 -2.0135 -0.5384 C.3 1 UNK 0.0000 27 C27 -4.0731 -1.5266 0.2683 C.3 1 UNK 0.0000 28 O28 -4.4669 -2.4509 1.2621 O.3 1 UNK 0.0000 29 C29 -3.7564 -0.2619 1.0781 C.3 1 UNK 0.0000 30 O30 -3.0486 -0.5764 2.2693 O.3 1 UNK 0.0000 31 C31 -3.2444 -3.0867 -1.5615 C.2 1 UNK 0.0000 32 O32 -3.7542 -2.8280 -2.6494 O.2 1 UNK 0.0000 33 O33 -2.9738 -4.3506 -1.1418 O.3 1 UNK 0.0000 34 H34 -3.6239 1.2262 -0.4725 H 1 UNK 0.0000 35 H35 -1.4005 0.8439 -1.2527 H 1 UNK 0.0000 36 H36 -2.0913 -2.4238 0.1370 H 1 UNK 0.0000 37 H37 -4.9062 -1.3348 -0.4102 H 1 UNK 0.0000 38 H38 -4.6944 0.1976 1.3948 H 1 UNK 0.0000 39 H39 -1.6516 2.0510 0.8717 H 1 UNK 0.0000 40 H40 0.2833 3.3433 0.1422 H 1 UNK 0.0000 41 H41 5.0773 0.5620 -0.6292 H 1 UNK 0.0000 42 H42 3.6312 -1.1689 -0.2154 H 1 UNK 0.0000 43 H43 0.0837 -2.4561 -1.5729 H 1 UNK 0.0000 44 H44 -0.3006 -4.8945 -1.3135 H 1 UNK 0.0000 45 H45 0.6633 -6.1118 0.6317 H 1 UNK 0.0000 46 H46 2.0170 -4.8767 2.3185 H 1 UNK 0.0000 47 H47 2.4023 -2.4408 2.0580 H 1 UNK 0.0000 48 H48 3.7605 3.4160 1.4182 H 1 UNK 0.0000 49 H49 4.2602 5.8403 1.2595 H 1 UNK 0.0000 50 H50 3.2859 7.1975 -0.5866 H 1 UNK 0.0000 51 H51 1.8247 6.1113 -2.2835 H 1 UNK 0.0000 52 H52 1.3296 3.6864 -2.1303 H 1 UNK 0.0000 53 H53 -3.9534 -2.1698 2.0209 H 1 UNK 0.0000 54 H54 -2.6072 0.2403 2.4870 H 1 UNK 0.0000 55 H55 -3.2885 -4.9541 -1.7932 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 39 1 3 2 34 1 4 2 29 1 5 2 3 1 6 3 35 1 7 3 4 1 8 3 25 1 9 4 5 1 10 5 12 ar 11 5 6 ar 12 6 7 1 13 6 8 ar 14 7 40 1 15 8 9 ar 16 8 19 1 17 9 10 1 18 9 11 ar 19 10 41 1 20 11 12 ar 21 11 42 1 22 12 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 43 1 27 15 16 ar 28 15 44 1 29 16 17 ar 30 16 45 1 31 17 18 ar 32 17 46 1 33 18 47 1 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 48 1 38 21 22 ar 39 21 49 1 40 22 23 ar 41 22 50 1 42 23 24 ar 43 23 51 1 44 24 52 1 45 25 26 1 46 26 36 1 47 26 27 1 48 26 31 1 49 27 37 1 50 27 28 1 51 27 29 1 52 28 53 1 53 29 38 1 54 29 30 1 55 30 54 1 56 31 32 2 57 31 33 1 58 33 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT