REMARK REMARK TITLE MOLECULE REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK ATOM 1 CT1 ACE 1 3.164 -0.943 -0.371 C1 ATOM 2 H1 ACE 1 3.181 -1.008 -1.453 H11 ATOM 3 H1 ACE 1 3.877 -0.182 -0.067 H12 ATOM 4 H1 ACE 1 3.466 -1.887 0.057 H13 ATOM 5 C2 ACE 1 1.794 -0.579 0.161 C ATOM 6 O3 ACE 1 1.357 -1.045 1.175 O ATOM 7 N4 AIB 2 1.091 0.304 -0.605 N ATOM 8 H4 AIB 2 1.583 0.730 -1.358 H ATOM 9 C5 AIB 2 -0.094 1.027 -0.132 CA ATOM 10 CT6 AIB 2 -0.554 1.933 -1.285 CB1 ATOM 11 H6 AIB 2 0.210 2.671 -1.513 HB11 ATOM 12 H6 AIB 2 -0.759 1.355 -2.180 HB12 ATOM 13 H6 AIB 2 -1.456 2.459 -1.001 HB13 ATOM 14 CT7 AIB 2 0.222 1.874 1.106 CB2 ATOM 15 H7 AIB 2 -0.651 2.433 1.409 HB21 ATOM 16 H7 AIB 2 0.531 1.250 1.933 HB22 ATOM 17 H7 AIB 2 1.023 2.569 0.870 HB23 ATOM 18 C8 AIB 2 -1.269 0.078 0.172 C ATOM 19 O9 AIB 2 -2.127 0.412 0.943 O ATOM 20 N10 NME 3 -1.346 -1.051 -0.562 N ATOM 21 H10 NME 3 -0.518 -1.359 -1.014 H ATOM 22 CT11 NME 3 -2.369 -2.036 -0.282 C2 ATOM 23 H11 NME 3 -2.203 -2.533 0.668 H21 ATOM 24 H11 NME 3 -3.337 -1.557 -0.255 H22 ATOM 25 H11 NME 3 -2.365 -2.775 -1.073 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 14 18 CONECT 10 9 11 12 13 CONECT 11 10 CONECT 12 10 CONECT 13 10 CONECT 14 9 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 END