@MOLECULE HT2LIG000059 44 48 1 SMALL USER_CHARGES @ATOM 1 C1 0.2248 4.8648 3.0180 C.3 1 UNK 0.0000 2 O2 0.4944 3.9285 4.0526 O.3 1 UNK 0.0000 3 C3 0.4840 2.5849 3.7379 C.2 1 UNK 0.0000 4 C4 0.2619 2.0842 2.4967 C.2 1 UNK 0.0000 5 C5 0.2415 0.6570 2.1887 C.2 1 UNK 0.0000 6 C6 0.4691 -0.2455 3.1702 C.2 1 UNK 0.0000 7 C7 0.7505 0.1487 4.5609 C.2 1 UNK 0.0000 8 O8 0.9953 -0.6802 5.4390 O.2 1 UNK 0.0000 9 C9 0.7360 1.6679 4.8770 C.2 1 UNK 0.0000 10 O10 0.9283 2.0606 6.0298 O.2 1 UNK 0.0000 11 C11 -0.0505 0.2038 0.7539 C.3 1 UNK 0.0000 12 C12 1.1991 -0.0444 -0.1159 C.3 1 UNK 0.0000 13 C13 1.8217 -1.3971 0.1479 C.3 1 UNK 0.0000 14 C14 3.2155 -1.2473 -0.4695 C.3 1 UNK 0.0000 15 O15 3.5074 0.1237 -0.2183 O.3 1 UNK 0.0000 16 C16 2.4097 0.8679 -0.0239 C.2 1 UNK 0.0000 17 O17 2.3608 2.0767 0.1870 O.2 1 UNK 0.0000 18 C18 0.8781 -2.5148 -0.3212 C.3 1 UNK 0.0000 19 O19 0.8845 -2.5963 -1.7318 O.3 1 UNK 0.0000 20 C20 -0.5449 -2.2821 0.1923 C.ar 1 UNK 0.0000 21 C21 -1.4489 -3.3714 0.1476 C.ar 1 UNK 0.0000 22 C22 -2.7596 -3.1721 0.6037 C.ar 1 UNK 0.0000 23 O23 -3.7850 -4.0590 0.6566 O.3 1 UNK 0.0000 24 C24 -4.8771 -3.3509 1.1856 C.3 1 UNK 0.0000 25 O25 -4.4821 -2.0303 1.4544 O.3 1 UNK 0.0000 26 C26 -3.1799 -1.9515 1.0832 C.ar 1 UNK 0.0000 27 C27 -2.3191 -0.8471 1.1384 C.ar 1 UNK 0.0000 28 C28 -0.9850 -1.0091 0.6892 C.ar 1 UNK 0.0000 29 H29 -0.5957 1.0190 0.2750 H 1 UNK 0.0000 30 H30 0.8844 -0.0148 -1.1601 H 1 UNK 0.0000 31 H31 1.9620 -1.5150 1.2226 H 1 UNK 0.0000 32 H32 1.2299 -3.4703 0.0718 H 1 UNK 0.0000 33 H33 0.2519 5.8724 3.4333 H 1 UNK 0.0000 34 H34 -0.7678 4.7148 2.5902 H 1 UNK 0.0000 35 H35 0.9742 4.8155 2.2266 H 1 UNK 0.0000 36 H36 0.0926 2.7539 1.6676 H 1 UNK 0.0000 37 H37 0.4420 -1.3052 2.9694 H 1 UNK 0.0000 38 H38 3.9501 -1.9091 -0.0104 H 1 UNK 0.0000 39 H39 3.2056 -1.4208 -1.5458 H 1 UNK 0.0000 40 H40 1.6095 -3.1320 -2.0150 H 1 UNK 0.0000 41 H41 -1.1460 -4.3332 -0.2381 H 1 UNK 0.0000 42 H42 -5.2120 -3.8273 2.1077 H 1 UNK 0.0000 43 H43 -5.6948 -3.3469 0.4638 H 1 UNK 0.0000 44 H44 -2.6763 0.0998 1.5156 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