REMARK Name = BDB027493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 0.626 1.038 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.916 0.128 1.206 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.009 1.015 1.118 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.803 2.369 0.868 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.556 2.862 0.699 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.483 1.996 0.790 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.901 3.352 0.750 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.755 4.491 -0.067 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.780 5.425 -0.188 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -3.607 6.494 -0.979 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.972 5.253 0.499 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.959 6.151 0.382 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.150 4.147 1.319 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.121 3.205 1.444 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 15 C LIG 1 2.537 -0.174 0.053 0.00 0.00 +0.176 C ATOM 16 N LIG 1 1.491 -0.222 1.132 0.00 0.00 -0.316 N ATOM 17 C LIG 1 1.971 -0.480 2.502 0.00 0.00 +0.106 C ATOM 18 C LIG 1 3.141 0.422 2.877 0.00 0.00 +0.020 C ATOM 19 C LIG 1 4.277 0.333 1.862 0.00 0.00 +0.022 C ATOM 20 C LIG 1 3.768 0.692 0.460 0.00 0.00 +0.080 C BRANCH 15 23 ATOM 21 C LIG 1 2.470 -1.196 -2.741 0.00 0.00 +0.131 C ATOM 22 N LIG 1 3.014 -2.004 -1.663 0.00 0.00 -0.306 N ATOM 23 C LIG 1 2.967 -1.633 -0.315 0.00 0.00 +0.237 C ATOM 24 O LIG 1 3.238 -2.453 0.573 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 3.240 -3.407 -1.975 0.00 0.00 +0.131 C ENDBRANCH 15 23 BRANCH 20 26 ATOM 26 N LIG 1 4.883 0.682 -0.499 0.00 0.00 -0.325 NA ATOM 27 H LIG 1 4.604 1.127 -1.372 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 5.662 1.230 -0.134 0.00 0.00 +0.119 HD ENDBRANCH 20 26 ENDBRANCH 1 16 BRANCH 2 29 ATOM 29 C LIG 1 -1.200 -1.343 1.407 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -1.294 -2.051 0.145 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -2.369 -2.065 -0.702 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -1.989 -2.900 -1.742 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.921 -3.082 -2.777 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -4.102 -2.427 -2.707 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -4.342 -1.654 -1.625 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -0.718 -3.397 -1.536 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -3.538 -1.414 -0.569 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -0.347 -2.892 -0.377 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -2.684 -3.890 -3.881 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -3.258 -3.638 -4.673 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -1.701 -4.080 -4.041 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7