REMARK REMARK TITLE SARIN 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 | 37 38 39 40 41 42 | Remove REMARK ATOM 1 CT1 GLU 1 24.436 10.370 14.850 CA ATOM 2 H1 GLU 1 25.052 9.467 14.888 HA ATOM 3 H1 GLU 1 23.678 10.321 15.636 HA1 ATOM 4 H1 GLU 1 23.935 10.430 13.880 HA2 ATOM 5 C2 GLU 1 25.305 11.580 15.060 C ATOM 6 O3 GLU 1 25.239 12.267 16.073 O ATOM 7 O4 RVX 2 28.355 11.636 15.705 O ATOM 8 C5 RVX 2 28.351 12.563 14.897 C ATOM 9 C6 RVX 2 27.146 12.902 13.991 CA ATOM 10 H6 RVX 2 27.537 12.895 12.964 HA ATOM 11 N7 RVX 2 26.164 11.815 14.005 N ATOM 12 H7 RVX 2 26.135 11.195 13.204 H ATOM 13 CT8 RVX 2 26.549 14.289 14.294 CB ATOM 14 H8 RVX 2 27.083 14.804 15.100 HB1 ATOM 15 H8 RVX 2 25.498 14.234 14.588 HB2 ATOM 16 O9 RVX 2 26.571 15.101 13.116 OG ATOM 17 P10 RVX 2 27.864 16.036 12.870 P1 ATOM 18 O11 RVX 2 29.160 15.291 13.015 O1 ATOM 19 CT12 RVX 2 27.567 16.774 11.283 C1 ATOM 20 H12 RVX 2 28.347 17.499 11.036 H11 ATOM 21 H12 RVX 2 26.603 17.291 11.268 H12 ATOM 22 H12 RVX 2 27.555 16.009 10.502 H13 ATOM 23 O13 RVX 2 27.654 17.228 13.936 O2 ATOM 24 CT14 RVX 2 28.726 18.137 14.140 C2 ATOM 25 H14 RVX 2 29.520 17.612 14.682 H21 ATOM 26 H14 RVX 2 29.125 18.461 13.173 H22 ATOM 27 C15 RVX 2 28.230 19.337 14.951 C3 ATOM 28 H15 RVX 2 27.777 18.968 15.881 H3 ATOM 29 CT16 RVX 2 27.150 20.111 14.192 C5 ATOM 30 H16 RVX 2 27.530 20.489 13.237 H51 ATOM 31 H16 RVX 2 26.801 20.967 14.779 H52 ATOM 32 H16 RVX 2 26.282 19.477 13.983 H53 ATOM 33 CT17 RVX 2 29.394 20.259 15.306 C4 ATOM 34 H17 RVX 2 29.872 20.660 14.406 H41 ATOM 35 H17 RVX 2 30.154 19.721 15.883 H42 ATOM 36 H17 RVX 2 29.050 21.104 15.913 H43 ATOM 37 N18 ALA 3 29.450 13.381 14.702 N ATOM 38 H18 ALA 3 29.427 14.132 13.988 H ATOM 39 CT19 ALA 3 30.657 13.214 15.470 CA ATOM 40 H19 ALA 3 31.109 12.251 15.219 HA ATOM 41 H19 ALA 3 31.345 14.025 15.224 HA1 ATOM 42 H19 ALA 3 30.417 13.237 16.537 HA2 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 11 CONECT 6 5 CONECT 7 8 CONECT 8 7 9 37 CONECT 9 8 10 11 13 CONECT 10 9 CONECT 11 5 9 12 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 CONECT 17 16 18 19 23 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 CONECT 23 17 24 CONECT 24 23 25 26 27 CONECT 25 24 CONECT 26 24 CONECT 27 24 28 29 33 CONECT 28 27 CONECT 29 27 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 CONECT 33 27 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 CONECT 37 8 38 39 CONECT 38 37 CONECT 39 37 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 END