REMARK Name = BDB037550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.846 2.764 -0.358 0.00 0.00 -0.255 N ATOM 2 C LIG 1 0.597 2.120 -0.330 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.323 0.955 -1.032 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.892 0.467 -0.489 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.450 1.393 0.309 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.333 0.475 -2.028 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.717 0.590 -1.366 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.574 2.426 0.327 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.925 2.086 -0.996 0.00 0.00 +0.242 C ATOM 10 O LIG 1 4.020 2.627 -1.176 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.889 -0.816 -2.680 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.424 -2.071 -2.353 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.974 -3.230 -2.993 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.005 -3.143 -3.973 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.441 -4.256 -4.576 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.536 -1.915 -4.338 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.087 -0.758 -3.699 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.981 3.618 1.060 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -2.419 4.051 0.739 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -2.748 5.353 1.463 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -1.949 5.554 2.631 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -1.737 4.350 3.360 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -0.806 3.434 2.575 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.864 -0.207 -0.138 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.178 -0.057 0.591 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.052 -0.810 0.199 0.00 0.00 +0.245 C ATOM 27 O LIG 1 5.043 -0.814 -0.520 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.088 -1.480 1.527 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.316 -1.566 2.197 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.403 -2.191 3.452 0.00 0.00 +0.056 A ATOM 31 C LIG 1 4.243 -2.749 4.013 0.00 0.00 +0.012 A ATOM 32 C LIG 1 3.022 -2.679 3.339 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.942 -2.049 2.097 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.731 -2.295 4.161 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.526 -1.207 3.968 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.604 -2.423 5.512 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.455 -3.371 3.751 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -1.498 -0.867 -0.632 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -2.783 -0.957 -1.180 0.00 0.00 -0.282 N ATOM 40 O LIG 1 -0.877 -1.865 -0.264 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.352 -2.292 -1.370 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -4.095 -2.792 -0.113 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 -4.705 -4.129 -0.174 0.00 0.00 -0.307 NA ATOM 44 C LIG 1 -5.718 -4.250 -1.218 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -3.705 -5.189 -0.290 0.00 0.00 +0.104 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -3.660 0.198 -1.396 0.00 0.00 +0.227 C BRANCH 46 47 ATOM 47 C LIG 1 -3.241 1.037 -2.533 0.00 0.00 +0.082 C ATOM 48 N LIG 1 -2.905 1.697 -3.428 0.00 0.00 -0.195 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 4 38 BRANCH 1 50 ATOM 49 C LIG 1 1.843 5.184 -0.852 0.00 0.00 +0.025 C ATOM 50 C LIG 1 2.154 4.093 0.161 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 12