REMARK Name = BDB037558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 2.290 0.013 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.131 1.228 -0.495 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.635 -0.049 -0.689 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.747 -0.872 -0.985 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.862 -0.128 -1.062 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.799 -0.405 -0.511 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.651 0.874 -0.587 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.459 1.153 -0.864 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.017 2.054 0.187 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.736 2.797 0.867 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.741 -2.333 -1.181 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.815 -3.070 -0.700 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -4.005 -2.583 0.012 0.00 0.00 +0.182 C ATOM 14 C LIG 1 -4.788 -3.867 0.334 0.00 0.00 +0.076 C ATOM 15 C LIG 1 -4.415 -4.788 -0.810 0.00 0.00 +0.186 C ATOM 16 F LIG 1 -5.139 -4.420 -1.904 0.00 0.00 -0.244 F ATOM 17 C LIG 1 -2.948 -4.474 -1.050 0.00 0.00 +0.146 C ATOM 18 O LIG 1 -0.793 -2.891 -1.735 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.716 -1.859 1.269 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.508 -1.302 2.268 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.902 -1.196 0.790 0.00 0.00 -0.037 A ATOM 22 C LIG 1 1.525 -2.460 0.752 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.663 -3.230 1.908 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.180 -2.743 3.114 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.308 -3.482 4.224 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.566 -1.500 3.185 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.432 -0.726 2.030 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -3.447 2.167 -1.219 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -4.289 2.639 -0.034 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -5.396 3.584 -0.494 0.00 0.00 +0.162 C ATOM 31 O LIG 1 -5.120 4.228 -1.737 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -3.751 4.574 -1.901 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -2.930 3.309 -2.107 0.00 0.00 +0.055 C ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.031 0.701 -0.128 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.346 1.354 0.583 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.934 -0.066 -0.820 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.649 -0.664 -1.851 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.316 -0.126 -0.271 0.00 0.00 +0.037 A ATOM 39 C LIG 1 6.372 -0.390 -1.153 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.695 -0.461 -0.686 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.939 -0.287 0.685 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.887 -0.040 1.569 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.577 0.038 1.095 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 8.825 -0.761 -1.639 0.00 0.00 +0.417 C ATOM 45 F LIG 1 8.999 -2.097 -1.834 0.00 0.00 -0.166 F ATOM 46 F LIG 1 10.028 -0.288 -1.206 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.639 -0.221 -2.875 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -1.243 3.134 2.170 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.897 3.450 0.721 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8