REMARK Name = BDB043621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 2.430 0.050 0.00 0.00 +0.162 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.916 2.060 0.865 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.505 2.428 1.720 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.971 1.665 -0.060 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.175 0.832 -0.939 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.220 1.379 1.052 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.071 1.390 -0.257 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.240 2.753 -0.689 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.343 3.051 -0.930 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.466 0.773 -0.159 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.742 -1.220 0.278 0.00 0.00 -0.315 N ATOM 12 H LIG 1 7.532 -0.644 0.017 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.470 -0.701 0.186 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.456 -1.366 0.363 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.982 -2.626 0.534 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 6.904 -3.479 -0.742 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.089 -4.958 -0.387 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 9.345 -2.976 -1.442 0.00 0.00 +0.004 C ATOM 19 C LIG 1 7.882 -3.038 -1.852 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 3.942 2.080 2.236 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 4.135 1.282 3.551 0.00 0.00 -0.015 C ATOM 22 C LIG 1 3.225 0.071 3.752 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.604 0.869 3.719 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.438 1.483 -0.268 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.440 1.153 -1.230 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.863 0.607 0.708 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -1.484 0.705 1.876 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.930 -0.414 0.310 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -4.303 0.277 0.448 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -5.460 -0.657 0.755 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -5.564 -1.381 1.979 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -6.642 -2.289 2.144 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.754 -3.048 3.322 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.826 -2.915 4.354 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.781 -2.013 4.226 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.604 -2.430 1.133 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -7.526 -1.677 -0.032 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.657 -1.249 3.059 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -6.466 -0.796 -0.217 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.654 -1.034 -1.077 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -3.417 -2.308 -1.393 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.374 -2.416 -2.448 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -5.009 -3.667 -2.662 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -5.960 -3.817 -3.684 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.319 -2.741 -4.498 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.717 -1.509 -4.306 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.691 -4.768 -1.851 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -3.761 -4.652 -0.826 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.757 -1.349 -3.302 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -3.126 -3.436 -0.605 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.361 3.615 -0.929 0.00 0.00 +0.058 C BRANCH 51 52 ATOM 52 C LIG 1 0.365 4.823 -0.391 0.00 0.00 -0.027 C ATOM 53 C LIG 1 -0.195 5.999 -0.061 0.00 0.00 -0.012 C BRANCH 53 54 ATOM 54 C LIG 1 -1.653 6.337 -0.106 0.00 0.00 +0.131 C BRANCH 54 55 ATOM 55 N LIG 1 -1.932 6.866 -1.417 0.00 0.00 -0.312 N ATOM 56 H LIG 1 -1.306 7.569 -1.788 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -3.040 6.500 -2.137 0.00 0.00 +0.210 C ATOM 58 O LIG 1 -3.882 5.695 -1.752 0.00 0.00 -0.276 OA ATOM 59 C LIG 1 -3.123 7.147 -3.498 0.00 0.00 +0.109 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21