REMARK Name = BDB037622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.436 2.754 -0.558 0.00 0.00 -0.255 N ATOM 2 C LIG 1 0.224 2.052 -0.550 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.105 1.058 -1.454 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.471 0.761 -1.221 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.915 1.419 -0.136 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.875 0.548 -2.468 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.303 0.807 -1.914 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.867 2.169 0.280 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.444 2.268 -1.429 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.436 2.939 -1.725 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.349 -0.126 -2.000 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.020 -1.125 -1.313 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -3.026 -1.366 0.133 0.00 0.00 +0.181 C ATOM 14 C LIG 1 -4.092 -2.454 0.323 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -4.062 -3.222 -1.006 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -3.860 -2.079 -2.014 0.00 0.00 +0.128 C ATOM 17 O LIG 1 -2.453 -0.005 -3.219 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 N LIG 1 -5.266 -4.009 -1.264 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -5.260 -4.339 -2.231 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -5.378 -5.164 -0.380 0.00 0.00 +0.101 C ENDBRANCH 15 18 BRANCH 13 21 ATOM 21 C LIG 1 -1.707 -1.817 0.630 0.00 0.00 +0.085 C ATOM 22 N LIG 1 -0.662 -2.154 1.010 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -0.993 2.835 1.577 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -1.620 1.929 2.659 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -3.093 2.256 2.841 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -3.294 3.599 3.278 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -2.369 4.558 2.770 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -1.760 4.157 1.437 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 2.648 -0.083 -0.791 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.035 -0.068 0.013 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.912 -0.608 -0.650 0.00 0.00 +0.245 C ATOM 32 O LIG 1 4.808 -0.460 -1.472 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.171 -1.371 0.602 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.480 -1.409 1.100 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.780 -2.117 2.276 0.00 0.00 +0.056 A ATOM 36 C LIG 1 4.743 -2.784 2.947 0.00 0.00 +0.012 A ATOM 37 C LIG 1 3.442 -2.764 2.443 0.00 0.00 +0.001 A ATOM 38 C LIG 1 3.155 -2.063 1.270 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 7.187 -2.126 2.820 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.427 -3.163 3.671 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.136 -2.218 1.848 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.475 -0.995 3.521 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 0.726 -0.917 -2.840 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.059 -1.337 -4.128 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.541 -1.493 -3.977 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.076 5.156 -1.038 0.00 0.00 +0.025 C ATOM 47 C LIG 1 1.627 4.119 -0.068 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9