@MOLECULE HT2LIG000055 42 46 1 SMALL USER_CHARGES @ATOM 1 C1 -6.3079 -5.8169 0.0028 C.3 1 UNK 0.0000 2 O2 -6.4315 -4.5500 -0.6309 O.3 1 UNK 0.0000 3 C3 -6.4447 -3.4922 0.2400 C.2 1 UNK 0.0000 4 C4 -5.3630 -2.6940 0.3437 C.2 1 UNK 0.0000 5 C5 -5.2983 -1.5396 1.2360 C.2 1 UNK 0.0000 6 C6 -6.3905 -1.1859 1.9529 C.2 1 UNK 0.0000 7 C7 -7.6647 -1.9282 1.8877 C.2 1 UNK 0.0000 8 O8 -8.6701 -1.5674 2.5009 O.2 1 UNK 0.0000 9 C9 -7.6897 -3.1980 0.9955 C.2 1 UNK 0.0000 10 O10 -8.6989 -3.9031 0.9384 O.2 1 UNK 0.0000 11 C11 -4.0045 -0.7352 1.3860 C.3 1 UNK 0.0000 12 C12 -2.9087 -1.4193 2.2294 C.3 1 UNK 0.0000 13 C13 -2.1110 -2.4439 1.4601 C.3 1 UNK 0.0000 14 C14 -1.3395 -3.1517 2.5752 C.3 1 UNK 0.0000 15 O15 -2.2951 -3.1432 3.6354 O.3 1 UNK 0.0000 16 C16 -3.2334 -2.1972 3.4875 C.2 1 UNK 0.0000 17 O17 -4.1944 -1.9752 4.2171 O.2 1 UNK 0.0000 18 C18 -1.3242 -1.7325 0.3709 C.2 1 UNK 0.0000 19 O19 -0.1439 -2.0075 0.1640 O.2 1 UNK 0.0000 20 C20 -2.1296 -0.7499 -0.4164 C.ar 1 UNK 0.0000 21 C21 -1.5929 -0.2582 -1.6322 C.ar 1 UNK 0.0000 22 C22 -2.3550 0.6559 -2.3741 C.ar 1 UNK 0.0000 23 O23 -2.0521 1.2517 -3.5546 O.3 1 UNK 0.0000 24 C24 -3.1472 2.0765 -3.8608 C.3 1 UNK 0.0000 25 O25 -4.1076 1.9610 -2.8422 O.3 1 UNK 0.0000 26 C26 -3.5922 1.0834 -1.9451 C.ar 1 UNK 0.0000 27 C27 -4.1514 0.6330 -0.7406 C.ar 1 UNK 0.0000 28 C28 -3.4133 -0.2899 0.0412 C.ar 1 UNK 0.0000 29 H29 -4.2572 0.1872 1.9128 H 1 UNK 0.0000 30 H30 -2.2239 -0.6333 2.5528 H 1 UNK 0.0000 31 H31 -2.7725 -3.1650 0.9841 H 1 UNK 0.0000 32 H32 -5.4375 -5.8501 0.6597 H 1 UNK 0.0000 33 H33 -6.1847 -6.5936 -0.7523 H 1 UNK 0.0000 34 H34 -7.1945 -6.0665 0.5869 H 1 UNK 0.0000 35 H35 -4.5128 -2.9264 -0.2793 H 1 UNK 0.0000 36 H36 -6.3620 -0.3436 2.6277 H 1 UNK 0.0000 37 H37 -0.4438 -2.6014 2.8657 H 1 UNK 0.0000 38 H38 -1.0582 -4.1683 2.3008 H 1 UNK 0.0000 39 H39 -0.6236 -0.5760 -1.9905 H 1 UNK 0.0000 40 H40 -2.8157 3.1130 -3.9364 H 1 UNK 0.0000 41 H41 -3.5828 1.7678 -4.8118 H 1 UNK 0.0000 42 H42 -5.1168 0.9988 -0.4217 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 35 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 36 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 29 1 18 11 28 1 19 11 12 1 20 12 30 1 21 12 16 1 22 12 13 1 23 13 31 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 37 1 28 14 38 1 29 15 16 1 30 16 17 2 31 18 19 2 32 18 20 1 33 20 28 ar 34 20 21 ar 35 21 22 ar 36 21 39 1 37 22 26 ar 38 22 23 1 39 23 24 1 40 24 25 1 41 24 40 1 42 24 41 1 43 25 26 1 44 26 27 ar 45 27 28 ar 46 27 42 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT