REMARK REMARK TITLE CYKLOSARIN REMARK CHARGE-VALUE 1 REMARK MULTIPLICITY-VALUE 1 REMARK REORIENT 1 2 3 | 3 2 1 REMARK REMARK Atoms to be removed from the final Tripos .mol2 file: REMARK INTRA-MCC 0.0 | 1 2 3 4 5 6 | Remove REMARK INTRA-MCC 0.0 | 43 44 45 46 47 48 | Remove REMARK ATOM 1 CT1 ACE 1 24.771 12.494 16.715 CT1 ATOM 2 H1 ACE 1 24.201 11.822 16.074 H1 ATOM 3 H1 ACE 1 25.115 11.976 17.610 H1 ATOM 4 H1 ACE 1 24.145 13.324 17.042 H1 ATOM 5 C2 ACE 1 25.964 12.994 15.909 C3 ATOM 6 O3 ACE 1 27.045 13.236 16.459 O4 ATOM 7 O4 GFX 2 30.038 15.566 13.426 O1 ATOM 8 P5 GFX 2 28.918 16.156 12.497 P1 ATOM 9 CT6 GFX 2 29.523 16.521 10.922 C1 ATOM 10 H6 GFX 2 29.801 15.596 10.416 H11 ATOM 11 H6 GFX 2 30.398 17.165 11.009 H12 ATOM 12 H6 GFX 2 28.752 17.033 10.346 H13 ATOM 13 O7 GFX 2 27.848 14.921 12.394 OG ATOM 14 CT8 GFX 2 26.926 14.457 13.345 CB ATOM 15 H8 GFX 2 25.932 14.800 13.057 HB1 ATOM 16 H8 GFX 2 27.189 14.880 14.315 HB2 ATOM 17 C9 GFX 2 26.890 12.875 13.481 CA ATOM 18 H9 GFX 2 26.427 12.392 12.620 HA ATOM 19 N10 GFX 2 26.112 12.542 14.687 N ATOM 20 H10 GFX 2 25.525 11.736 14.527 H ATOM 21 C11 GFX 2 28.397 12.383 13.622 C ATOM 22 H11 GFX 2 28.568 13.342 13.133 H3 ATOM 23 O12 GFX 2 28.435 10.992 13.453 O ATOM 24 H12 GFX 2 28.160 10.591 14.281 H4 ATOM 25 O13 GFX 2 28.462 17.432 13.376 O2 ATOM 26 C14 GFX 2 27.640 18.539 13.139 C20 ATOM 27 H14 GFX 2 27.113 18.390 12.197 H20 ATOM 28 CT15 GFX 2 28.477 19.854 12.914 C25 ATOM 29 H15 GFX 2 27.967 20.446 12.154 H25 ATOM 30 H15 GFX 2 29.461 19.562 12.547 H25 ATOM 31 CT16 GFX 2 28.684 20.751 14.146 C24 ATOM 32 H16 GFX 2 28.976 21.745 13.808 H24 ATOM 33 H16 GFX 2 29.481 20.326 14.756 H24 ATOM 34 CT17 GFX 2 27.414 20.879 15.014 C23 ATOM 35 H17 GFX 2 26.649 21.404 14.442 H23 ATOM 36 H17 GFX 2 27.657 21.453 15.908 H23 ATOM 37 CT18 GFX 2 26.861 19.510 15.440 C22 ATOM 38 H18 GFX 2 25.957 19.660 16.031 H22 ATOM 39 H18 GFX 2 27.609 18.996 16.044 H22 ATOM 40 CT19 GFX 2 26.525 18.649 14.224 C21 ATOM 41 H19 GFX 2 26.303 17.642 14.578 H21 ATOM 42 H19 GFX 2 25.639 19.071 13.751 H21 ATOM 43 N20 NME 3 29.529 12.831 14.129 N10 ATOM 44 H20 NME 3 29.615 13.823 14.297 H10 ATOM 45 CT21 NME 3 30.661 11.979 14.460 CT2 ATOM 46 H21 NME 3 30.795 11.263 13.649 H2 ATOM 47 H21 NME 3 30.464 11.449 15.392 H2 ATOM 48 H21 NME 3 31.560 12.585 14.570 H2 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 19 CONECT 6 5 CONECT 7 8 CONECT 8 7 9 13 25 CONECT 9 8 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 CONECT 13 8 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 19 21 CONECT 18 17 CONECT 19 5 17 20 CONECT 20 19 CONECT 21 17 22 23 43 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 CONECT 25 8 26 CONECT 26 25 27 28 40 CONECT 27 26 CONECT 28 26 29 30 31 CONECT 29 28 CONECT 30 28 CONECT 31 28 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 31 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 39 40 CONECT 38 37 CONECT 39 37 CONECT 40 26 37 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 21 44 45 CONECT 44 43 CONECT 45 43 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 END