REMARK Name = BDB050870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.501 -0.415 -1.114 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.825 -0.815 -0.429 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.940 -0.129 -0.865 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -2.899 0.259 -1.803 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.889 -1.675 0.451 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.273 -0.491 -0.383 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 -4.764 -1.664 -1.239 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -4.486 -1.718 -2.443 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.642 -2.688 -0.524 0.00 0.00 +0.319 C ATOM 10 F LIG 1 -6.241 -3.548 -1.401 0.00 0.00 -0.196 F ATOM 11 F LIG 1 -6.677 -2.054 0.114 0.00 0.00 -0.196 F BRANCH 9 12 ATOM 12 C LIG 1 -4.884 -3.510 0.544 0.00 0.00 +0.162 C BRANCH 12 13 ATOM 13 N LIG 1 -3.583 -4.088 0.178 0.00 0.00 -0.325 NA ATOM 14 H LIG 1 -3.303 -4.764 0.890 0.00 0.00 +0.118 HD ATOM 15 H LIG 1 -2.856 -3.360 0.220 0.00 0.00 +0.118 HD ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -5.252 0.685 -0.514 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 -5.269 1.634 0.705 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -3.936 2.349 0.952 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -3.968 3.224 2.209 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.365 3.718 2.582 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.221 3.945 1.347 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.411 2.659 0.540 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 0.609 -0.918 -0.317 0.00 0.00 -0.302 N ATOM 24 H LIG 1 0.443 -1.770 0.211 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.881 -0.407 -0.431 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.147 0.547 -1.161 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.931 -1.094 0.465 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.260 -0.778 -0.056 0.00 0.00 -0.304 N ATOM 29 H LIG 1 4.442 0.216 -0.157 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.838 -1.595 -1.009 0.00 0.00 +0.214 C ATOM 31 O LIG 1 4.404 -2.707 -1.281 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 6.066 -0.962 -1.647 0.00 0.00 +0.098 C BRANCH 32 33 ATOM 33 C LIG 1 6.790 -1.789 -2.721 0.00 0.00 -0.008 C ATOM 34 C LIG 1 7.388 -3.083 -2.167 0.00 0.00 +0.008 C ATOM 35 C LIG 1 5.917 -2.062 -3.946 0.00 0.00 +0.008 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 2.763 -0.700 1.942 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 3.063 0.748 2.260 0.00 0.00 -0.045 A ATOM 38 C LIG 1 4.349 1.135 2.661 0.00 0.00 +0.007 A ATOM 39 C LIG 1 4.641 2.476 2.935 0.00 0.00 +0.046 A ATOM 40 C LIG 1 3.650 3.449 2.810 0.00 0.00 +0.120 A ATOM 41 C LIG 1 2.367 3.066 2.415 0.00 0.00 +0.046 A ATOM 42 C LIG 1 2.071 1.728 2.142 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 O LIG 1 3.802 4.788 3.039 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 5.099 5.232 3.417 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.428 -0.831 -2.594 0.00 0.00 +0.031 C BRANCH 45 47 ATOM 46 C LIG 1 -0.945 -3.336 -2.350 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.006 -2.275 -2.894 0.00 0.00 -0.001 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 18