@MOLECULE HT2LIG000751 38 40 1 SMALL USER_CHARGES @ATOM 1 C1 -0.9958 2.5433 0.5545 C.3 1 UNK 0.0000 2 C2 0.4049 2.1178 0.0913 C.3 1 UNK 0.0000 3 C3 1.0756 3.2900 -0.6374 C.3 1 UNK 0.0000 4 C4 1.2450 1.7612 1.3372 C.3 1 UNK 0.0000 5 N5 0.2675 1.0218 -0.8689 N.pl3 1 UNK 0.0000 6 C6 0.4025 -0.3180 -0.4623 C.ar 1 UNK 0.0000 7 C7 -0.5256 -1.2964 -0.1567 C.ar 1 UNK 0.0000 8 N8 0.1371 -2.4673 0.2216 N.2 1 UNK 0.0000 9 C9 1.4354 -2.2352 0.0778 C.ar 1 UNK 0.0000 10 C10 2.5755 -3.0575 0.2808 C.ar 1 UNK 0.0000 11 C11 3.8352 -2.5625 0.0270 C.ar 1 UNK 0.0000 12 C12 3.9999 -1.2378 -0.4441 C.ar 1 UNK 0.0000 13 C13 2.9001 -0.4328 -0.6392 C.ar 1 UNK 0.0000 14 N14 1.6524 -0.9135 -0.3709 N.pl3 1 UNK 0.0000 15 C15 -2.0047 -1.2670 -0.1752 C.ar 1 UNK 0.0000 16 C16 -2.7572 -2.3765 0.2656 C.ar 1 UNK 0.0000 17 C17 -4.1581 -2.3124 0.2287 C.ar 1 UNK 0.0000 18 C18 -4.7640 -1.1383 -0.2454 C.ar 1 UNK 0.0000 19 C19 -3.9392 -0.0837 -0.6670 C.ar 1 UNK 0.0000 20 N20 -2.5960 -0.1424 -0.6404 N.ar 1 UNK 0.0000 21 H21 -1.6340 2.8167 -0.2867 H 1 UNK 0.0000 22 H22 -1.4954 1.7418 1.0999 H 1 UNK 0.0000 23 H23 -0.9485 3.4057 1.2198 H 1 UNK 0.0000 24 H24 0.4977 3.6046 -1.5070 H 1 UNK 0.0000 25 H25 1.1829 4.1573 0.0141 H 1 UNK 0.0000 26 H26 2.0718 3.0212 -0.9897 H 1 UNK 0.0000 27 H27 0.8226 0.9221 1.8912 H 1 UNK 0.0000 28 H28 2.2770 1.5207 1.0883 H 1 UNK 0.0000 29 H29 1.2834 2.6038 2.0279 H 1 UNK 0.0000 30 H30 -0.6779 1.0612 -1.2472 H 1 UNK 0.0000 31 H31 2.4264 -4.0721 0.6303 H 1 UNK 0.0000 32 H32 4.7038 -3.1963 0.1851 H 1 UNK 0.0000 33 H33 4.9937 -0.8505 -0.6525 H 1 UNK 0.0000 34 H34 2.9364 0.5896 -0.9993 H 1 UNK 0.0000 35 H35 -2.2583 -3.2652 0.6245 H 1 UNK 0.0000 36 H36 -4.7565 -3.1488 0.5594 H 1 UNK 0.0000 37 H37 -5.8390 -1.0455 -0.2860 H 1 UNK 0.0000 38 H38 -4.3706 0.8352 -1.0347 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 6 14 ar 17 6 7 ar 18 7 8 ar 19 7 15 1 20 8 9 ar 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 31 1 25 11 12 ar 26 11 32 1 27 12 13 ar 28 12 33 1 29 13 14 ar 30 13 34 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 35 1 35 17 18 ar 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 20 ar 40 19 38 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT