REMARK REMARK TITLE MOLECULE REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 1 5 6 | 6 5 1 REMARK ATOM 1 CT1 ACE 1 -5.084 -1.603 -0.248 C1 ATOM 2 H1 ACE 1 -4.983 -2.676 -0.108 H11 ATOM 3 H1 ACE 1 -5.962 -1.270 0.287 H12 ATOM 4 H1 ACE 1 -5.206 -1.410 -1.308 H13 ATOM 5 C2 ACE 1 -3.867 -0.910 0.325 C ATOM 6 O3 ACE 1 -3.846 -0.454 1.432 O ATOM 7 N4 TYM 2 -2.788 -0.838 -0.506 N ATOM 8 H4 TYM 2 -2.817 -1.379 -1.341 H ATOM 9 C5 TYM 2 -1.474 -0.461 -0.004 CA ATOM 10 H5 TYM 2 -1.267 -0.984 0.919 HA ATOM 11 C6 TYM 2 -1.377 1.027 0.346 C ATOM 12 O7 TYM 2 -0.642 1.399 1.215 O ATOM 13 CT10 TYM 2 -0.430 -0.846 -1.074 CB ATOM 14 H10 TYM 2 -0.614 -1.883 -1.343 HB1 ATOM 15 H10 TYM 2 -0.614 -0.254 -1.966 HB2 ATOM 16 C11 TYM 2 1.015 -0.703 -0.652 CG ATOM 17 C12 TYM 2 1.773 0.391 -1.021 CD1 ATOM 18 H12 TYM 2 1.329 1.172 -1.614 HD1 ATOM 19 C13 TYM 2 3.105 0.521 -0.643 CE1 ATOM 20 H13 TYM 2 3.652 1.390 -0.951 HE1 ATOM 21 C14 TYM 2 3.696 -0.466 0.125 CZ ATOM 22 C13 TYM 2 2.948 -1.579 0.503 CE2 ATOM 23 H13 TYM 2 3.421 -2.340 1.096 HE2 ATOM 24 C12 TYM 2 1.633 -1.689 0.117 CD2 ATOM 25 H12 TYM 2 1.073 -2.559 0.418 HD2 ATOM 26 O15 TYM 2 4.978 -0.448 0.547 OZ ATOM 27 CT16 TYM 2 5.784 0.658 0.262 CM ATOM 28 H16 TYM 2 6.742 0.460 0.719 HM1 ATOM 29 H16 TYM 2 5.370 1.569 0.680 HM2 ATOM 30 H16 TYM 2 5.921 0.785 -0.808 HM3 ATOM 31 N8 NME 3 -2.082 1.873 -0.442 N ATOM 32 H8 NME 3 -2.830 1.482 -0.965 H ATOM 33 CT9 NME 3 -2.150 3.283 -0.118 C2 ATOM 34 H9 NME 3 -1.152 3.669 0.027 H21 ATOM 35 H9 NME 3 -2.722 3.465 0.785 H22 ATOM 36 H9 NME 3 -2.614 3.808 -0.944 H23 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 13 CONECT 10 9 CONECT 11 9 12 31 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 24 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 26 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 16 22 25 CONECT 25 24 CONECT 26 21 27 CONECT 27 26 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 CONECT 31 11 32 33 CONECT 32 31 CONECT 33 31 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 END