REMARK Name = BDB037656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.087 -2.058 1.952 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.159 -1.572 1.524 0.00 0.00 +0.136 A ATOM 3 C LIG 1 0.374 -0.337 0.950 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.781 -0.140 0.948 0.00 0.00 +0.153 A ATOM 5 N LIG 1 2.393 -1.200 1.503 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -0.725 0.548 0.496 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.015 0.241 1.280 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.423 -2.157 1.571 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.202 -1.197 1.852 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.295 -1.508 2.348 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.717 0.437 -1.022 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.445 1.590 -1.787 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.412 1.535 -3.182 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.646 0.328 -3.825 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.621 0.278 -5.163 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.912 -0.824 -3.100 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.945 -0.771 -1.704 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.822 -3.516 1.522 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.050 -4.458 0.836 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.471 -5.787 0.767 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.671 -6.173 1.364 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.463 -5.228 2.015 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.049 -3.897 2.084 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.240 0.819 0.713 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.392 1.808 0.855 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.931 0.189 -0.301 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.687 -0.943 -0.697 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.008 0.982 -0.946 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.812 1.863 -0.212 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.825 2.599 -0.851 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.010 2.443 -2.235 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.217 1.554 -2.962 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.222 0.820 -2.318 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.677 3.562 -0.060 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.034 4.739 0.174 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.846 3.889 -0.677 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.023 3.077 1.164 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 2.497 1.067 0.489 0.00 0.00 +0.268 C ATOM 39 N LIG 1 3.748 0.937 -0.135 0.00 0.00 -0.283 N ATOM 40 O LIG 1 1.976 2.176 0.627 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 4.379 2.147 -0.667 0.00 0.00 +0.120 C BRANCH 41 42 ATOM 42 C LIG 1 5.248 2.834 0.379 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 5.894 4.068 -0.193 0.00 0.00 +0.308 C ATOM 44 O LIG 1 5.821 4.426 -1.360 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 6.590 4.713 0.784 0.00 0.00 -0.468 OA ATOM 46 C LIG 1 7.249 5.901 0.343 0.00 0.00 +0.280 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 4.442 -0.339 -0.360 0.00 0.00 +0.227 C BRANCH 47 48 ATOM 48 C LIG 1 3.802 -1.162 -1.402 0.00 0.00 +0.082 C ATOM 49 N LIG 1 3.298 -1.803 -2.229 0.00 0.00 -0.195 NA ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 4 38 BRANCH 1 51 ATOM 50 C LIG 1 -2.175 -4.311 2.128 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -1.282 -3.258 2.774 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 13