@MOLECULE HT2LIG000020 60 65 1 SMALL USER_CHARGES @ATOM 1 C1 -0.5995 5.7023 -3.0717 C.3 1 UNK 0.0000 2 O2 0.7191 5.3406 -3.4504 O.3 1 UNK 0.0000 3 C3 1.3472 4.3357 -2.7441 C.ar 1 UNK 0.0000 4 C4 0.6693 3.4367 -1.8861 C.ar 1 UNK 0.0000 5 C5 1.3720 2.4480 -1.1584 C.ar 1 UNK 0.0000 6 C6 2.7744 2.3616 -1.3126 C.ar 1 UNK 0.0000 7 C7 3.4677 3.2237 -2.1942 C.ar 1 UNK 0.0000 8 O8 4.8289 3.1807 -2.4226 O.3 1 UNK 0.0000 9 C9 5.5809 2.1617 -1.7803 C.3 1 UNK 0.0000 10 C10 2.7426 4.2022 -2.8984 C.ar 1 UNK 0.0000 11 O11 3.4367 5.0273 -3.7323 O.3 1 UNK 0.0000 12 C12 0.6724 1.4563 -0.2124 C.3 1 UNK 0.0000 13 C13 -0.4452 2.0007 0.7055 C.3 1 UNK 0.0000 14 C14 -1.8330 1.9192 0.1086 C.3 1 UNK 0.0000 15 C15 -2.6369 2.8278 1.0452 C.3 1 UNK 0.0000 16 O16 -1.6826 3.8263 1.3972 O.3 1 UNK 0.0000 17 C17 -0.4142 3.4142 1.2546 C.2 1 UNK 0.0000 18 O18 0.6054 4.0385 1.5329 O.2 1 UNK 0.0000 19 C19 -2.2398 0.4565 -0.1098 C.3 1 UNK 0.0000 20 N20 -2.5089 -0.2397 1.1418 N.pl3 1 UNK 0.0000 21 C21 -3.8244 -0.5048 1.5548 C.ar 1 UNK 0.0000 22 C22 -4.0302 -1.5784 2.4464 C.ar 1 UNK 0.0000 23 C23 -5.3267 -1.9039 2.8909 C.ar 1 UNK 0.0000 24 C24 -6.4324 -1.1537 2.4481 C.ar 1 UNK 0.0000 25 C25 -6.2383 -0.0762 1.5651 C.ar 1 UNK 0.0000 26 F26 -7.2992 0.6493 1.1404 F 1 UNK 0.0000 27 C27 -4.9418 0.2482 1.1201 C.ar 1 UNK 0.0000 28 C28 -1.1471 -0.2862 -0.8747 C.ar 1 UNK 0.0000 29 C29 -1.5140 -1.4964 -1.5123 C.ar 1 UNK 0.0000 30 C30 -0.5262 -2.2213 -2.1923 C.ar 1 UNK 0.0000 31 O31 -0.6413 -3.3980 -2.8576 O.3 1 UNK 0.0000 32 C32 0.6436 -3.6892 -3.3457 C.3 1 UNK 0.0000 33 O33 1.5261 -2.6700 -2.9511 O.3 1 UNK 0.0000 34 C34 0.7773 -1.7837 -2.2482 C.ar 1 UNK 0.0000 35 C35 1.1798 -0.5922 -1.6287 C.ar 1 UNK 0.0000 36 C36 0.2125 0.1757 -0.9297 C.ar 1 UNK 0.0000 37 H37 1.4481 1.1287 0.4810 H 1 UNK 0.0000 38 H38 -0.4535 1.3592 1.5874 H 1 UNK 0.0000 39 H39 -3.1265 0.4358 -0.7451 H 1 UNK 0.0000 40 H40 -0.6645 5.9160 -2.0035 H 1 UNK 0.0000 41 H41 -1.3162 4.9222 -3.3301 H 1 UNK 0.0000 42 H42 -0.8892 6.6071 -3.6059 H 1 UNK 0.0000 43 H43 -0.3947 3.5189 -1.7825 H 1 UNK 0.0000 44 H44 3.3068 1.6107 -0.7505 H 1 UNK 0.0000 45 H45 5.2264 1.1681 -2.0588 H 1 UNK 0.0000 46 H46 6.6240 2.2359 -2.0875 H 1 UNK 0.0000 47 H47 5.5489 2.2668 -0.6950 H 1 UNK 0.0000 48 H48 4.3503 4.7860 -3.6837 H 1 UNK 0.0000 49 H49 -3.5135 3.2561 0.5588 H 1 UNK 0.0000 50 H50 -2.9549 2.3029 1.9462 H 1 UNK 0.0000 51 H51 -1.8134 -0.9316 1.3900 H 1 UNK 0.0000 52 H52 -3.1948 -2.1688 2.7945 H 1 UNK 0.0000 53 H53 -5.4722 -2.7314 3.5698 H 1 UNK 0.0000 54 H54 -7.4297 -1.4016 2.7814 H 1 UNK 0.0000 55 H55 -4.8370 1.0824 0.4453 H 1 UNK 0.0000 56 H56 -2.5284 -1.8647 -1.4687 H 1 UNK 0.0000 57 H57 0.6175 -3.7485 -4.4344 H 1 UNK 0.0000 58 H58 0.9823 -4.6439 -2.9412 H 1 UNK 0.0000 59 H59 2.2129 -0.2870 -1.6868 H 1 UNK 0.0000 60 H60 -1.8413 2.3854 -0.8732 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 44 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 45 1 18 9 46 1 19 9 47 1 20 10 11 1 21 11 48 1 22 12 37 1 23 12 36 1 24 12 13 1 25 13 38 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 60 1 31 15 16 1 32 15 49 1 33 15 50 1 34 16 17 1 35 17 18 2 36 19 39 1 37 19 20 1 38 19 28 1 39 20 21 1 40 20 51 1 41 21 27 ar 42 21 22 ar 43 22 23 ar 44 22 52 1 45 23 24 ar 46 23 53 1 47 24 25 ar 48 24 54 1 49 25 26 1 50 25 27 ar 51 27 55 1 52 28 36 ar 53 28 29 ar 54 29 30 ar 55 29 56 1 56 30 34 ar 57 30 31 1 58 31 32 1 59 32 33 1 60 32 57 1 61 32 58 1 62 33 34 1 63 34 35 ar 64 35 36 ar 65 35 59 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT