REMARK Name = BDB002079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.484 -2.058 -1.357 0.00 0.00 +0.180 C ATOM 2 C LIG 1 0.450 -3.587 -1.159 0.00 0.00 +0.172 C ATOM 3 C LIG 1 1.652 -3.866 -0.241 0.00 0.00 +0.048 C ATOM 4 C LIG 1 1.287 -3.674 1.252 0.00 0.00 +0.019 C ATOM 5 C LIG 1 2.175 -5.300 -0.394 0.00 0.00 +0.019 C ATOM 6 C LIG 1 2.641 -2.775 -0.717 0.00 0.00 +0.181 C ATOM 7 O LIG 1 3.604 -2.527 0.308 0.00 0.00 -0.344 OA ATOM 8 C LIG 1 4.421 -1.369 0.066 0.00 0.00 +0.131 C ATOM 9 C LIG 1 5.270 -1.573 -1.208 0.00 0.00 +0.044 C ATOM 10 C LIG 1 6.352 -2.647 -1.031 0.00 0.00 +0.013 C ATOM 11 C LIG 1 4.350 -1.946 -2.386 0.00 0.00 +0.125 C ATOM 12 C LIG 1 3.381 -3.078 -2.034 0.00 0.00 +0.097 C ATOM 13 O LIG 1 1.801 -1.626 -0.921 0.00 0.00 -0.340 OA ENDROOT BRANCH 11 14 ATOM 14 O LIG 1 3.622 -0.795 -2.822 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 2.905 -0.623 -2.177 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 8 16 ATOM 16 C LIG 1 5.218 -1.102 1.357 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 6.009 0.174 1.320 0.00 0.00 -0.022 C ATOM 18 C LIG 1 5.746 1.242 2.092 0.00 0.00 +0.027 C BRANCH 18 19 ATOM 19 C LIG 1 6.472 2.463 2.058 0.00 0.00 +0.102 A ATOM 20 N LIG 1 7.501 2.683 1.182 0.00 0.00 -0.214 NA ATOM 21 C LIG 1 7.885 3.914 1.459 0.00 0.00 +0.199 A ATOM 22 O LIG 1 7.178 4.515 2.468 0.00 0.00 -0.447 OA ATOM 23 C LIG 1 6.270 3.570 2.843 0.00 0.00 +0.225 A BRANCH 21 24 ATOM 24 C LIG 1 8.964 4.728 0.824 0.00 0.00 +0.073 C ATOM 25 C LIG 1 8.632 5.012 -0.640 0.00 0.00 +0.017 C BRANCH 24 26 ATOM 26 C LIG 1 10.348 4.084 1.017 0.00 0.00 +0.031 C BRANCH 26 27 ATOM 27 C LIG 1 10.584 2.790 0.235 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 N LIG 1 11.906 2.257 0.492 0.00 0.00 -0.313 N ATOM 29 H LIG 1 12.024 1.509 1.170 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 13.037 2.721 -0.143 0.00 0.00 +0.239 C ATOM 31 O LIG 1 13.037 3.613 -0.984 0.00 0.00 -0.273 OA BRANCH 30 32 ATOM 32 C LIG 1 14.311 1.995 0.295 0.00 0.00 +0.251 C BRANCH 32 33 ATOM 33 O LIG 1 14.212 1.459 1.611 0.00 0.00 -0.386 OA ATOM 34 H LIG 1 14.163 2.224 2.212 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 8 16 BRANCH 2 35 ATOM 35 O LIG 1 -0.760 -4.079 -0.621 0.00 0.00 -0.280 OA BRANCH 35 36 ATOM 36 P LIG 1 -1.642 -5.116 -1.457 0.00 0.00 +0.473 P ATOM 37 O LIG 1 -2.987 -5.418 -0.900 0.00 0.00 -0.228 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.696 -4.532 -2.940 0.00 0.00 -0.303 OA ATOM 39 H LIG 1 -2.357 -5.008 -3.476 0.00 0.00 +0.222 HD ENDBRANCH 36 38 BRANCH 36 40 ATOM 40 O LIG 1 -0.717 -6.401 -1.624 0.00 0.00 -0.303 OA ATOM 41 H LIG 1 -0.851 -7.028 -0.890 0.00 0.00 +0.222 HD ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 2 35 BRANCH 1 42 ATOM 42 C LIG 1 -0.608 -1.215 -0.653 0.00 0.00 +0.152 C BRANCH 42 44 ATOM 43 C LIG 1 0.265 0.706 0.460 0.00 0.00 +0.194 C ATOM 44 O LIG 1 -0.258 0.182 -0.756 0.00 0.00 -0.377 OA ENDBRANCH 42 44 BRANCH 42 45 ATOM 45 C LIG 1 -1.978 -1.340 -1.348 0.00 0.00 +0.066 C BRANCH 45 46 ATOM 46 C LIG 1 -3.109 -0.729 -0.498 0.00 0.00 +0.122 C BRANCH 46 47 ATOM 47 C LIG 1 -4.430 -0.592 -1.294 0.00 0.00 +0.044 C ATOM 48 C LIG 1 -5.117 -1.939 -1.555 0.00 0.00 +0.013 C BRANCH 47 49 ATOM 49 C LIG 1 -5.435 0.431 -0.690 0.00 0.00 +0.126 C BRANCH 49 50 ATOM 50 C LIG 1 -5.922 0.169 0.763 0.00 0.00 +0.038 C ATOM 51 C LIG 1 -5.092 0.873 1.846 0.00 0.00 +0.014 C BRANCH 50 52 ATOM 52 C LIG 1 -7.356 0.665 0.903 0.00 0.00 -0.018 C ATOM 53 C LIG 1 -8.471 -0.064 1.110 0.00 0.00 -0.051 C ATOM 54 C LIG 1 -8.514 -1.566 1.201 0.00 0.00 +0.044 C BRANCH 53 55 ATOM 55 C LIG 1 -9.773 0.605 1.255 0.00 0.00 -0.048 C ATOM 56 C LIG 1 -10.253 1.381 0.260 0.00 0.00 +0.003 C ATOM 57 C LIG 1 -10.457 0.355 2.575 0.00 0.00 +0.044 C BRANCH 56 58 ATOM 58 C LIG 1 -11.514 2.096 0.247 0.00 0.00 +0.001 C ATOM 59 C LIG 1 -11.868 2.918 -0.756 0.00 0.00 +0.004 C BRANCH 59 60 ATOM 60 C LIG 1 -13.111 3.688 -0.849 0.00 0.00 -0.040 C ATOM 61 C LIG 1 -13.286 4.511 -1.904 0.00 0.00 +0.092 C ATOM 62 C LIG 1 -14.136 3.518 0.248 0.00 0.00 +0.044 C BRANCH 61 63 ATOM 63 C LIG 1 -14.441 5.313 -2.119 0.00 0.00 +0.092 C ATOM 64 N LIG 1 -15.378 5.971 -2.305 0.00 0.00 -0.191 NA ENDBRANCH 61 63 ENDBRANCH 59 60 ENDBRANCH 56 58 ENDBRANCH 53 55 ENDBRANCH 50 52 ENDBRANCH 49 50 BRANCH 49 65 ATOM 65 O LIG 1 -4.889 1.753 -0.795 0.00 0.00 -0.391 OA ATOM 66 H LIG 1 -4.697 1.923 -1.732 0.00 0.00 +0.210 HD ENDBRANCH 49 65 ENDBRANCH 47 49 ENDBRANCH 46 47 BRANCH 46 67 ATOM 67 O LIG 1 -3.293 -1.542 0.663 0.00 0.00 -0.391 OA ATOM 68 H LIG 1 -3.413 -2.467 0.386 0.00 0.00 +0.210 HD ENDBRANCH 46 67 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 28