@MOLECULE HT2LIG000257 44 48 1 SMALL USER_CHARGES @ATOM 1 C1 3.2277 -2.3458 0.1586 C.3 1 UNK 0.0000 2 C2 1.9643 -1.6944 -0.4349 C.3 1 UNK 0.0000 3 C3 1.8064 -2.2064 -1.8845 C.3 1 UNK 0.0000 4 O4 0.8755 -2.1984 0.3300 O.3 1 UNK 0.0000 5 C5 -0.3488 -1.5610 0.2525 C.2 1 UNK 0.0000 6 C6 -0.5208 -0.3379 -0.3315 C.2 1 UNK 0.0000 7 C7 0.6904 0.4510 -0.8890 C.3 1 UNK 0.0000 8 C8 1.9960 -0.1478 -0.3376 C.3 1 UNK 0.0000 9 C9 2.2019 0.3635 1.1126 C.3 1 UNK 0.0000 10 O10 2.2484 1.7786 1.2321 O.3 1 UNK 0.0000 11 C11 1.4866 2.5320 0.3737 C.ar 1 UNK 0.0000 12 C12 1.5345 3.9303 0.5395 C.ar 1 UNK 0.0000 13 C13 0.8776 4.7819 -0.3668 C.ar 1 UNK 0.0000 14 C14 0.1909 4.2350 -1.4635 C.ar 1 UNK 0.0000 15 Br15 -0.6564 5.3815 -2.7221 Br 1 UNK 0.0000 16 C16 0.1373 2.8397 -1.6322 C.ar 1 UNK 0.0000 17 C17 0.7379 1.9702 -0.6923 C.ar 1 UNK 0.0000 18 C18 -1.9008 0.2217 -0.5000 C.2 1 UNK 0.0000 19 O19 -2.1436 1.1922 -1.2109 O.2 1 UNK 0.0000 20 C20 -3.0225 -0.4998 0.1666 C.ar 1 UNK 0.0000 21 C21 -4.3255 0.0514 0.1377 C.ar 1 UNK 0.0000 22 C22 -5.4021 -0.6215 0.7449 C.ar 1 UNK 0.0000 23 C23 -5.1876 -1.8528 1.3886 C.ar 1 UNK 0.0000 24 C24 -3.8958 -2.4101 1.4229 C.ar 1 UNK 0.0000 25 C25 -2.8099 -1.7410 0.8119 C.ar 1 UNK 0.0000 26 C26 -1.4568 -2.3505 0.8428 C.2 1 UNK 0.0000 27 O27 -1.2570 -3.4570 1.3433 O.2 1 UNK 0.0000 28 H28 0.6675 0.3000 -1.9680 H 1 UNK 0.0000 29 H29 2.8286 0.2220 -0.9391 H 1 UNK 0.0000 30 H30 3.2156 -3.4273 0.0169 H 1 UNK 0.0000 31 H31 4.1341 -1.9642 -0.3127 H 1 UNK 0.0000 32 H32 3.3115 -2.1849 1.2327 H 1 UNK 0.0000 33 H33 1.8355 -3.2962 -1.9187 H 1 UNK 0.0000 34 H34 0.8608 -1.9145 -2.3389 H 1 UNK 0.0000 35 H35 2.6087 -1.8383 -2.5243 H 1 UNK 0.0000 36 H36 1.4234 -0.0091 1.7788 H 1 UNK 0.0000 37 H37 3.1469 0.0040 1.5156 H 1 UNK 0.0000 38 H38 2.0992 4.3512 1.3583 H 1 UNK 0.0000 39 H39 0.9190 5.8534 -0.2374 H 1 UNK 0.0000 40 H40 -0.3916 2.4422 -2.4864 H 1 UNK 0.0000 41 H41 -4.5083 0.9961 -0.3565 H 1 UNK 0.0000 42 H42 -6.3938 -0.1926 0.7129 H 1 UNK 0.0000 43 H43 -6.0133 -2.3715 1.8543 H 1 UNK 0.0000 44 H44 -3.7423 -3.3593 1.9184 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 4 1 8 3 33 1 9 3 34 1 10 3 35 1 11 4 5 1 12 5 26 1 13 5 6 2 14 6 7 1 15 6 18 1 16 7 28 1 17 7 17 1 18 7 8 1 19 8 29 1 20 8 9 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 11 1 25 11 17 ar 26 11 12 ar 27 12 13 ar 28 12 38 1 29 13 14 ar 30 13 39 1 31 14 15 1 32 14 16 ar 33 16 17 ar 34 16 40 1 35 18 19 2 36 18 20 1 37 20 25 ar 38 20 21 ar 39 21 22 ar 40 21 41 1 41 22 23 ar 42 22 42 1 43 23 24 ar 44 23 43 1 45 24 25 ar 46 24 44 1 47 25 26 1 48 26 27 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT