REMARK Name = BDB037581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.159 -1.937 -1.253 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.873 -1.160 -0.692 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.702 0.117 -0.189 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.006 0.598 0.125 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.920 -0.298 -0.289 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.656 0.750 -0.103 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.655 -0.424 0.095 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.227 -1.434 -0.563 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.472 -1.446 -1.063 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.426 -1.794 -1.764 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.351 1.905 0.740 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.677 2.225 1.054 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.953 3.599 1.508 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -5.383 4.054 1.111 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -6.503 3.140 1.405 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 -7.080 3.519 2.157 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -6.051 1.794 1.777 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.820 1.304 0.994 0.00 0.00 +0.124 C ATOM 19 O LIG 1 -1.463 2.724 0.984 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.749 3.752 2.969 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -3.622 3.874 4.117 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -2.921 -2.673 -0.532 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -4.294 -2.703 -0.819 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -4.993 -3.910 -0.771 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.333 -5.085 -0.416 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.977 -5.054 -0.094 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.271 -3.849 -0.143 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.054 0.004 0.168 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.445 0.308 -0.716 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.927 -0.626 1.030 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.571 -1.416 1.897 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.373 -0.320 0.842 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.808 0.891 0.286 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.181 1.149 0.120 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.110 0.184 0.540 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.679 -1.016 1.109 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.316 -1.266 1.262 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.646 2.462 -0.461 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.810 3.420 0.491 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.838 2.368 -1.112 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.769 2.979 -1.366 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 1.000 1.567 -1.346 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.625 3.025 -1.460 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.065 2.638 -1.298 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.614 -4.234 -2.157 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.048 -2.876 -2.363 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8