@MOLECULE HT2LIG000056 44 48 1 SMALL USER_CHARGES @ATOM 1 C1 1.6394 2.5899 3.3868 C.3 1 UNK 0.0000 2 O2 1.7314 1.1770 3.2522 O.3 1 UNK 0.0000 3 C3 0.7574 0.5270 2.5219 C.2 1 UNK 0.0000 4 C4 -0.4071 1.0948 2.1223 C.2 1 UNK 0.0000 5 C5 -1.4059 0.4070 1.3091 C.2 1 UNK 0.0000 6 C6 -1.1848 -0.8611 0.8962 C.2 1 UNK 0.0000 7 C7 0.0395 -1.6047 1.2430 C.2 1 UNK 0.0000 8 O8 0.2508 -2.7497 0.8395 O.2 1 UNK 0.0000 9 C9 1.0759 -0.8709 2.1365 C.2 1 UNK 0.0000 10 O10 2.1097 -1.4450 2.4854 O.2 1 UNK 0.0000 11 C11 -2.7088 1.1192 0.9417 C.3 1 UNK 0.0000 12 C12 -3.6709 1.1898 2.1400 C.3 1 UNK 0.0000 13 C13 -4.9278 1.9548 1.7935 C.3 1 UNK 0.0000 14 C14 -5.8695 1.5435 2.9289 C.3 1 UNK 0.0000 15 O15 -5.4953 0.1894 3.1513 O.3 1 UNK 0.0000 16 C16 -4.2628 -0.0883 2.7110 C.2 1 UNK 0.0000 17 O17 -3.6857 -1.1698 2.7596 O.2 1 UNK 0.0000 18 C18 -4.5898 3.4367 1.6088 C.3 1 UNK 0.0000 19 O19 -5.7336 4.1075 1.1184 O.3 1 UNK 0.0000 20 C20 -3.3792 3.6146 0.6849 C.ar 1 UNK 0.0000 21 C21 -3.1375 4.9043 0.1493 C.ar 1 UNK 0.0000 22 C22 -2.0441 5.0812 -0.7088 C.ar 1 UNK 0.0000 23 O23 -1.6228 6.2129 -1.3274 O.3 1 UNK 0.0000 24 C24 -0.4953 5.8420 -2.0783 C.3 1 UNK 0.0000 25 O25 -0.2462 4.4728 -1.8864 O.3 1 UNK 0.0000 26 C26 -1.2163 4.0349 -1.0452 C.ar 1 UNK 0.0000 27 C27 -1.4207 2.7435 -0.5402 C.ar 1 UNK 0.0000 28 C28 -2.5012 2.5256 0.3546 C.ar 1 UNK 0.0000 29 H29 -3.1942 0.5418 0.1521 H 1 UNK 0.0000 30 H30 -3.1660 1.6914 2.9660 H 1 UNK 0.0000 31 H31 -5.3250 1.5661 0.8521 H 1 UNK 0.0000 32 H32 -4.3230 3.8774 2.5712 H 1 UNK 0.0000 33 H33 1.5610 3.0829 2.4163 H 1 UNK 0.0000 34 H34 0.7929 2.8799 4.0109 H 1 UNK 0.0000 35 H35 2.5437 2.9622 3.8692 H 1 UNK 0.0000 36 H36 -0.6304 2.1144 2.3942 H 1 UNK 0.0000 37 H37 -1.9197 -1.3894 0.3080 H 1 UNK 0.0000 38 H38 -6.9199 1.6324 2.6502 H 1 UNK 0.0000 39 H39 -5.6911 2.1268 3.8331 H 1 UNK 0.0000 40 H40 -6.3933 4.1551 1.7929 H 1 UNK 0.0000 41 H41 -3.7856 5.7360 0.3842 H 1 UNK 0.0000 42 H42 -0.6808 6.0352 -3.1356 H 1 UNK 0.0000 43 H43 0.3690 6.4215 -1.7520 H 1 UNK 0.0000 44 H44 -0.7517 1.9472 -0.8309 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 36 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 37 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 38 1 28 14 39 1 29 15 16 1 30 16 17 2 31 18 32 1 32 18 19 1 33 18 20 1 34 19 40 1 35 20 28 ar 36 20 21 ar 37 21 22 ar 38 21 41 1 39 22 26 ar 40 22 23 1 41 23 24 1 42 24 25 1 43 24 42 1 44 24 43 1 45 25 26 1 46 26 27 ar 47 27 28 ar 48 27 44 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT