@MOLECULE HT2LIG000015 57 62 1 SMALL USER_CHARGES @ATOM 1 C1 68.9014 -6.2591 -49.6226 C.3 1 UNK 0.0000 2 O2 69.7870 -5.3609 -48.9686 O.3 1 UNK 0.0000 3 C3 69.2761 -4.1577 -48.5255 C.ar 1 UNK 0.0000 4 C4 67.9280 -3.7479 -48.6782 C.ar 1 UNK 0.0000 5 C5 67.4910 -2.4889 -48.1961 C.ar 1 UNK 0.0000 6 C6 68.4138 -1.6413 -47.5435 C.ar 1 UNK 0.0000 7 C7 69.7490 -2.0481 -47.3847 C.ar 1 UNK 0.0000 8 O8 70.6695 -1.2699 -46.7571 O.3 1 UNK 0.0000 9 C9 70.1735 -3.2913 -47.8740 C.ar 1 UNK 0.0000 10 O10 71.4743 -3.6643 -47.7084 O.3 1 UNK 0.0000 11 C11 66.0322 -2.0411 -48.3415 C.3 1 UNK 0.0000 12 C12 65.6938 -1.3423 -49.6712 C.3 1 UNK 0.0000 13 C13 65.5717 -2.3185 -50.8191 C.3 1 UNK 0.0000 14 C14 65.6896 -1.3982 -52.0410 C.3 1 UNK 0.0000 15 O15 66.5924 -0.3967 -51.5849 O.3 1 UNK 0.0000 16 C16 66.6207 -0.2889 -50.2494 C.2 1 UNK 0.0000 17 O17 67.2456 0.5336 -49.5867 O.2 1 UNK 0.0000 18 C18 64.3390 -3.2242 -50.6174 C.3 1 UNK 0.0000 19 N19 63.0877 -2.5358 -50.9105 N.pl3 1 UNK 0.0000 20 C20 62.5239 -2.4468 -52.1913 C.ar 1 UNK 0.0000 21 C21 61.3499 -1.6788 -52.3378 C.ar 1 UNK 0.0000 22 C22 60.7334 -1.5456 -53.5967 C.ar 1 UNK 0.0000 23 C23 61.2838 -2.1861 -54.7208 C.ar 1 UNK 0.0000 24 F24 60.6901 -2.0622 -55.9299 F 1 UNK 0.0000 25 C25 62.4532 -2.9557 -54.5861 C.ar 1 UNK 0.0000 26 C26 63.0746 -3.0854 -53.3286 C.ar 1 UNK 0.0000 27 C27 64.2854 -3.7655 -49.1864 C.ar 1 UNK 0.0000 28 C28 63.4089 -4.8480 -48.9300 C.ar 1 UNK 0.0000 29 C29 63.3312 -5.3513 -47.6237 C.ar 1 UNK 0.0000 30 O30 62.5749 -6.3739 -47.1517 O.3 1 UNK 0.0000 31 C31 62.8704 -6.4685 -45.7813 C.3 1 UNK 0.0000 32 O32 63.8156 -5.4850 -45.4469 O.3 1 UNK 0.0000 33 C33 64.0776 -4.8158 -46.5977 C.ar 1 UNK 0.0000 34 C34 64.9514 -3.7396 -46.8079 C.ar 1 UNK 0.0000 35 C35 65.0598 -3.2044 -48.1155 C.ar 1 UNK 0.0000 36 H36 65.8403 -1.3172 -47.5472 H 1 UNK 0.0000 37 H37 66.4536 -2.9593 -50.8229 H 1 UNK 0.0000 38 H38 64.4351 -4.0962 -51.2643 H 1 UNK 0.0000 39 H39 69.4457 -7.1579 -49.9134 H 1 UNK 0.0000 40 H40 68.0870 -6.5658 -48.9644 H 1 UNK 0.0000 41 H41 68.4862 -5.8183 -50.5302 H 1 UNK 0.0000 42 H42 67.2104 -4.3957 -49.1559 H 1 UNK 0.0000 43 H43 68.1067 -0.6754 -47.1679 H 1 UNK 0.0000 44 H44 71.4826 -1.7614 -46.7899 H 1 UNK 0.0000 45 H45 71.5760 -4.5241 -48.0943 H 1 UNK 0.0000 46 H46 64.7413 -0.9234 -52.2925 H 1 UNK 0.0000 47 H47 66.0687 -1.9184 -52.9204 H 1 UNK 0.0000 48 H48 62.5399 -2.2417 -50.1119 H 1 UNK 0.0000 49 H49 60.9130 -1.1776 -51.4865 H 1 UNK 0.0000 50 H50 59.8374 -0.9525 -53.7039 H 1 UNK 0.0000 51 H51 62.8704 -3.4470 -55.4525 H 1 UNK 0.0000 52 H52 63.9694 -3.6840 -53.2694 H 1 UNK 0.0000 53 H53 62.8083 -5.2774 -49.7185 H 1 UNK 0.0000 54 H54 63.2769 -7.4564 -45.5609 H 1 UNK 0.0000 55 H55 61.9613 -6.3146 -45.1985 H 1 UNK 0.0000 56 H56 65.5318 -3.3401 -45.9886 H 1 UNK 0.0000 57 H57 64.7291 -0.8498 -49.5477 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 42 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 43 1 14 7 8 1 15 7 9 ar 16 8 44 1 17 9 10 1 18 10 45 1 19 11 36 1 20 11 35 1 21 11 12 1 22 12 16 1 23 12 13 1 24 12 57 1 25 13 37 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 46 1 30 14 47 1 31 15 16 1 32 16 17 2 33 18 38 1 34 18 19 1 35 18 27 1 36 19 20 1 37 19 48 1 38 20 26 ar 39 20 21 ar 40 21 22 ar 41 21 49 1 42 22 23 ar 43 22 50 1 44 23 24 1 45 23 25 ar 46 25 26 ar 47 25 51 1 48 26 52 1 49 27 35 ar 50 27 28 ar 51 28 29 ar 52 28 53 1 53 29 33 ar 54 29 30 1 55 30 31 1 56 31 32 1 57 31 54 1 58 31 55 1 59 32 33 1 60 33 34 ar 61 34 35 ar 62 34 56 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT