REMARK Name = BDB044155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.917 -1.430 1.357 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.509 -1.505 1.870 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.800 -1.990 2.712 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.453 -1.296 0.890 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.158 -1.024 -0.275 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.073 -1.383 1.612 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.473 -2.719 1.014 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -0.215 -3.083 -0.193 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -0.493 -2.248 -0.627 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 1.980 -2.785 0.754 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 3.887 -1.482 0.058 0.00 0.00 -0.304 N ATOM 12 H LIG 1 4.447 -2.201 0.511 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.525 -1.621 -0.048 0.00 0.00 +0.216 C ATOM 14 O LIG 1 1.835 -0.873 -0.731 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 4.622 -0.443 -0.654 0.00 0.00 +0.156 C ATOM 16 C LIG 1 4.462 0.911 0.032 0.00 0.00 +0.038 C BRANCH 15 19 ATOM 17 N LIG 1 6.906 -0.046 -1.472 0.00 0.00 -0.308 N ATOM 18 H LIG 1 6.476 0.619 -2.108 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.106 -0.853 -0.695 0.00 0.00 +0.233 C ATOM 20 O LIG 1 6.538 -1.817 -0.063 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 8.332 -0.308 -1.685 0.00 0.00 +0.102 C BRANCH 21 22 ATOM 22 C LIG 1 9.059 1.029 -1.978 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 8.458 1.646 -3.128 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 8.890 1.270 -3.916 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 8.935 1.998 -0.798 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 9.994 3.070 -0.872 0.00 0.00 +0.309 C ATOM 27 O LIG 1 11.116 2.918 -1.337 0.00 0.00 -0.251 OA BRANCH 26 29 ATOM 28 C LIG 1 10.484 5.283 -0.286 0.00 0.00 +0.280 C ATOM 29 O LIG 1 9.539 4.213 -0.287 0.00 0.00 -0.468 OA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 8.481 -1.350 -2.817 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 9.924 -1.743 -3.190 0.00 0.00 -0.015 C ATOM 32 C LIG 1 9.901 -2.792 -4.307 0.00 0.00 +0.007 C ATOM 33 C LIG 1 10.714 -2.278 -1.996 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 0.662 -0.975 2.907 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 0.352 0.427 3.484 0.00 0.00 -0.015 C ATOM 36 C LIG 1 0.612 1.548 2.477 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -1.050 0.558 4.079 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 -4.729 -0.659 0.408 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.658 -0.958 -0.558 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.926 0.693 0.621 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -4.611 1.254 1.670 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.530 1.450 -0.577 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -6.155 2.664 -0.067 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -5.562 3.346 0.389 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -7.423 2.643 0.427 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -8.214 1.724 0.286 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -7.637 3.787 1.114 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -8.892 4.013 1.803 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -10.072 4.049 0.827 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -9.102 2.984 2.919 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -8.741 5.403 2.441 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -4.410 1.757 -1.583 0.00 0.00 +0.069 C BRANCH 52 53 ATOM 53 C LIG 1 -4.925 2.313 -2.877 0.00 0.00 -0.020 A ATOM 54 C LIG 1 -5.465 1.569 -3.976 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -5.833 2.486 -4.961 0.00 0.00 +0.047 A ATOM 56 C LIG 1 -6.408 2.103 -6.179 0.00 0.00 +0.026 A ATOM 57 C LIG 1 -6.611 0.737 -6.397 0.00 0.00 +0.002 A ATOM 58 C LIG 1 -6.252 -0.204 -5.436 0.00 0.00 +0.001 A ATOM 59 N LIG 1 -5.521 3.738 -4.484 0.00 0.00 -0.360 N ATOM 60 H LIG 1 -5.680 4.598 -4.989 0.00 0.00 +0.165 HD ATOM 61 C LIG 1 -5.678 0.197 -4.223 0.00 0.00 +0.010 A ATOM 62 C LIG 1 -4.971 3.647 -3.235 0.00 0.00 +0.087 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 63 ATOM 63 C LIG 1 -4.351 -2.900 1.387 0.00 0.00 +0.069 C BRANCH 63 64 ATOM 64 C LIG 1 -3.893 -3.632 2.614 0.00 0.00 -0.020 A ATOM 65 C LIG 1 -2.909 -4.670 2.687 0.00 0.00 +0.003 A ATOM 66 C LIG 1 -2.802 -5.053 4.024 0.00 0.00 +0.047 A ATOM 67 C LIG 1 -1.922 -6.051 4.460 0.00 0.00 +0.026 A ATOM 68 C LIG 1 -1.125 -6.678 3.499 0.00 0.00 +0.002 A ATOM 69 C LIG 1 -1.207 -6.318 2.156 0.00 0.00 +0.001 A ATOM 70 N LIG 1 -3.697 -4.290 4.737 0.00 0.00 -0.360 N ATOM 71 H LIG 1 -3.849 -4.367 5.734 0.00 0.00 +0.165 HD ATOM 72 C LIG 1 -2.093 -5.319 1.738 0.00 0.00 +0.010 A ATOM 73 C LIG 1 -4.354 -3.430 3.901 0.00 0.00 +0.087 A ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 27