REMARK Name = BDB017758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.393 -0.279 0.231 0.00 0.00 +0.159 A ATOM 2 N LIG 1 -1.752 -0.566 0.256 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.891 -1.948 0.311 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -0.601 -2.432 0.151 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -0.363 -3.812 0.106 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.453 -4.666 0.252 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.743 -4.180 0.441 0.00 0.00 +0.040 A ATOM 8 F LIG 1 -1.253 -5.992 0.219 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -2.991 -2.803 0.476 0.00 0.00 +0.031 A ATOM 10 N LIG 1 0.286 -1.401 0.072 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 1.704 1.173 0.504 0.00 0.00 -0.010 A ATOM 12 C LIG 1 1.931 2.582 0.658 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.698 3.211 0.558 0.00 0.00 +0.050 A ATOM 14 C LIG 1 0.545 4.600 0.642 0.00 0.00 +0.064 A ATOM 15 C LIG 1 1.701 5.355 0.842 0.00 0.00 +0.125 A ATOM 16 C LIG 1 2.953 4.766 0.950 0.00 0.00 +0.039 A ATOM 17 F LIG 1 1.597 6.688 0.929 0.00 0.00 -0.205 F ATOM 18 N LIG 1 -0.239 2.225 0.364 0.00 0.00 -0.351 N ATOM 19 H LIG 1 -1.207 2.454 0.198 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 3.082 3.376 0.859 0.00 0.00 +0.013 A ATOM 21 C LIG 1 0.324 0.972 0.363 0.00 0.00 +0.087 A BRANCH 11 22 ATOM 22 C LIG 1 2.824 0.159 0.502 0.00 0.00 +0.060 C BRANCH 22 25 ATOM 23 C LIG 1 5.915 -0.173 -0.107 0.00 0.00 +0.236 C ATOM 24 N LIG 1 4.835 -0.604 -0.864 0.00 0.00 -0.294 N ATOM 25 C LIG 1 3.556 0.125 -0.856 0.00 0.00 +0.083 C ATOM 26 C LIG 1 2.735 -0.586 -1.938 0.00 0.00 +0.061 C ATOM 27 C LIG 1 3.789 -0.956 -2.961 0.00 0.00 +0.185 C ATOM 28 F LIG 1 3.362 -1.971 -3.745 0.00 0.00 -0.244 F ATOM 29 C LIG 1 4.960 -1.391 -2.089 0.00 0.00 +0.145 C ATOM 30 O LIG 1 5.835 0.814 0.635 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 7.213 -1.026 -0.163 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 8.330 -0.251 0.362 0.00 0.00 -0.303 N ATOM 33 H LIG 1 8.365 -0.067 1.359 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 8.953 0.699 -0.425 0.00 0.00 +0.230 C ATOM 35 O LIG 1 8.755 0.799 -1.634 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 9.871 1.651 0.375 0.00 0.00 +0.137 C ATOM 37 C LIG 1 10.596 2.646 -0.531 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 10.780 0.893 1.276 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 11.278 1.565 1.860 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 11.772 0.092 0.555 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 6.642 -2.219 2.046 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.051 -2.357 0.584 0.00 0.00 +0.028 C ENDBRANCH 31 42 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 11 22 ENDBRANCH 1 21 BRANCH 2 43 ATOM 43 C LIG 1 -2.902 0.324 0.185 0.00 0.00 +0.146 C BRANCH 43 44 ATOM 44 C LIG 1 -3.495 0.415 -1.247 0.00 0.00 +0.099 C ATOM 45 N LIG 1 -4.734 1.215 -1.310 0.00 0.00 -0.292 N ATOM 46 C LIG 1 -6.030 0.870 -0.992 0.00 0.00 +0.237 C ATOM 47 O LIG 1 -6.930 1.719 -1.021 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 -4.474 2.547 -1.853 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -2.971 2.605 -2.067 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -2.385 3.067 -0.925 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -2.585 1.146 -2.249 0.00 0.00 +0.063 C BRANCH 46 52 ATOM 52 C LIG 1 -6.372 -0.597 -0.633 0.00 0.00 +0.164 C BRANCH 52 53 ATOM 53 C LIG 1 -6.957 -1.422 -1.823 0.00 0.00 -0.011 C ATOM 54 C LIG 1 -7.312 -2.842 -1.327 0.00 0.00 +0.013 C ATOM 55 C LIG 1 -5.922 -1.576 -2.953 0.00 0.00 +0.013 C ATOM 56 C LIG 1 -8.228 -0.787 -2.423 0.00 0.00 +0.013 C ENDBRANCH 52 53 BRANCH 52 57 ATOM 57 N LIG 1 -7.333 -0.495 0.471 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -8.159 0.058 0.267 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 -6.909 -0.473 1.786 0.00 0.00 +0.230 C ATOM 60 O LIG 1 -5.744 -0.705 2.109 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 -8.009 -0.073 2.796 0.00 0.00 +0.137 C ATOM 62 C LIG 1 -7.976 1.448 2.945 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 63 N LIG 1 -7.786 -0.813 4.050 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 -6.824 -0.654 4.359 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -8.723 -0.477 5.106 0.00 0.00 +0.101 C ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 52 57 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15