@MOLECULE HT2LIG000001 74 80 1 SMALL USER_CHARGES @ATOM 1 C1 1.9867 -2.4715 -5.6438 C.3 1 UNK 0.0000 2 O2 0.6602 -2.8578 -5.9757 O.3 1 UNK 0.0000 3 C3 -0.2591 -2.9760 -4.9504 C.ar 1 UNK 0.0000 4 C4 -0.0267 -2.5443 -3.6235 C.ar 1 UNK 0.0000 5 C5 -0.9969 -2.7373 -2.6140 C.ar 1 UNK 0.0000 6 C6 -2.2109 -3.3657 -2.9691 C.ar 1 UNK 0.0000 7 C7 -2.4948 -3.7611 -4.2904 C.ar 1 UNK 0.0000 8 O8 -3.7452 -4.3185 -4.4764 O.3 1 UNK 0.0000 9 C9 -4.2742 -4.4439 -5.7875 C.3 1 UNK 0.0000 10 C10 -1.4930 -3.5679 -5.2828 C.ar 1 UNK 0.0000 11 O11 -1.6277 -3.9506 -6.5856 O.3 1 UNK 0.0000 12 C12 -0.7934 -2.2905 -1.1518 C.3 1 UNK 0.0000 13 C13 0.6160 -2.4557 -0.5402 C.3 1 UNK 0.0000 14 C14 1.5167 -1.2577 -0.7479 C.3 1 UNK 0.0000 15 C15 2.8927 -1.8219 -0.3827 C.3 1 UNK 0.0000 16 O16 2.7959 -3.1701 -0.8349 O.3 1 UNK 0.0000 17 C17 1.5293 -3.6068 -0.9198 C.2 1 UNK 0.0000 18 O18 1.1535 -4.7292 -1.2434 O.2 1 UNK 0.0000 19 C19 0.9759 -0.0470 0.0078 C.3 1 UNK 0.0000 20 O20 1.1816 -0.3045 1.3954 O.3 1 UNK 0.0000 21 C21 1.2366 0.8011 2.2423 C.3 1 UNK 0.0000 22 O22 -0.0277 1.2734 2.5883 O.3 1 UNK 0.0000 23 C23 -0.0467 2.4943 3.3331 C.3 1 UNK 0.0000 24 C24 -1.5250 2.8390 3.6032 C.3 1 UNK 0.0000 25 O25 -1.7214 3.1430 4.9804 O.3 1 UNK 0.0000 26 C26 -1.2882 2.1568 5.8753 C.3 1 UNK 0.0000 27 C27 -2.4092 1.1389 6.0914 C.3 1 UNK 0.0000 28 O28 -0.1519 1.4726 5.4438 O.3 1 UNK 0.0000 29 C29 0.7072 2.2961 4.6662 C.3 1 UNK 0.0000 30 C30 2.0709 1.6260 4.4284 C.3 1 UNK 0.0000 31 O31 2.6507 1.2626 5.6621 O.3 1 UNK 0.0000 32 C32 1.9644 0.3821 3.5347 C.3 1 UNK 0.0000 33 O33 1.2657 -0.6328 4.2312 O.3 1 UNK 0.0000 34 C34 -0.4991 0.1789 -0.3541 C.ar 1 UNK 0.0000 35 C35 -1.0398 1.4742 -0.1588 C.ar 1 UNK 0.0000 36 C36 -2.3957 1.6873 -0.4363 C.ar 1 UNK 0.0000 37 O37 -3.1244 2.8228 -0.2906 O.3 1 UNK 0.0000 38 C38 -4.4305 2.4914 -0.6900 C.3 1 UNK 0.0000 39 O39 -4.4607 1.1447 -1.0872 O.3 1 UNK 0.0000 40 C40 -3.1983 0.6789 -0.9149 C.ar 1 UNK 0.0000 41 C41 -2.6969 -0.6070 -1.1552 C.ar 1 UNK 0.0000 42 C42 -1.3285 -0.8703 -0.8862 C.ar 1 UNK 0.0000 43 H43 -1.4273 -2.9520 -0.5585 H 1 UNK 0.0000 44 H44 0.4736 -2.5524 0.5372 H 1 UNK 0.0000 45 H45 1.5419 -0.9779 -1.7972 H 1 UNK 0.0000 46 H46 1.8006 1.5964 1.7482 H 1 UNK 0.0000 47 H47 0.4236 3.2918 2.7548 H 1 UNK 0.0000 48 H48 -1.0482 2.6599 6.8145 H 1 UNK 0.0000 49 H49 0.8632 3.2514 5.1727 H 1 UNK 0.0000 50 H50 2.7328 2.3500 3.9515 H 1 UNK 0.0000 51 H51 2.9578 0.0143 3.2743 H 1 UNK 0.0000 52 H52 2.4210 -3.1346 -4.8933 H 1 UNK 0.0000 53 H53 2.0237 -1.4428 -5.2827 H 1 UNK 0.0000 54 H54 2.6132 -2.5298 -6.5341 H 1 UNK 0.0000 55 H55 0.9109 -2.0849 -3.3823 H 1 UNK 0.0000 56 H56 -4.1857 -3.5137 -6.3506 H 1 UNK 0.0000 57 H57 -5.3351 -4.6838 -5.7226 H 1 UNK 0.0000 58 H58 -3.7919 -5.2543 -6.3346 H 1 UNK 0.0000 59 H59 -0.8113 -3.7499 -7.0236 H 1 UNK 0.0000 60 H60 3.0600 -1.8150 0.6951 H 1 UNK 0.0000 61 H61 3.7079 -1.2868 -0.8703 H 1 UNK 0.0000 62 H62 -1.8359 3.6871 2.9931 H 1 UNK 0.0000 63 H63 -2.1752 2.0085 3.3262 H 1 UNK 0.0000 64 H64 -3.3081 1.6490 6.4382 H 1 UNK 0.0000 65 H65 -2.6316 0.6112 5.1643 H 1 UNK 0.0000 66 H66 -2.1032 0.4122 6.8441 H 1 UNK 0.0000 67 H67 2.1955 0.4657 5.9153 H 1 UNK 0.0000 68 H68 0.3694 -0.3237 4.3078 H 1 UNK 0.0000 69 H69 -0.4367 2.2813 0.2253 H 1 UNK 0.0000 70 H70 -4.7334 3.1258 -1.5240 H 1 UNK 0.0000 71 H71 -5.1181 2.6406 0.1436 H 1 UNK 0.0000 72 H72 -3.3579 -1.3703 -1.5344 H 1 UNK 0.0000 73 H73 -2.9682 -3.5367 -2.2182 H 1 UNK 0.0000 74 H74 1.5599 0.8206 -0.3035 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 55 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 73 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 56 1 18 9 57 1 19 9 58 1 20 10 11 1 21 11 59 1 22 12 43 1 23 12 42 1 24 12 13 1 25 13 44 1 26 13 17 1 27 13 14 1 28 14 45 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 60 1 33 15 61 1 34 16 17 1 35 17 18 2 36 19 20 1 37 19 34 1 38 19 74 1 39 20 21 1 40 21 46 1 41 21 32 1 42 21 22 1 43 22 23 1 44 23 47 1 45 23 29 1 46 23 24 1 47 24 25 1 48 24 62 1 49 24 63 1 50 25 26 1 51 26 48 1 52 26 27 1 53 26 28 1 54 27 64 1 55 27 65 1 56 27 66 1 57 28 29 1 58 29 49 1 59 29 30 1 60 30 50 1 61 30 31 1 62 30 32 1 63 31 67 1 64 32 51 1 65 32 33 1 66 33 68 1 67 34 42 ar 68 34 35 ar 69 35 36 ar 70 35 69 1 71 36 40 ar 72 36 37 1 73 37 38 1 74 38 39 1 75 38 70 1 76 38 71 1 77 39 40 1 78 40 41 ar 79 41 42 ar 80 41 72 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT