REMARK Name = BDB037894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.708 -1.141 -0.407 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.910 -2.183 -0.094 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.573 -1.997 -0.212 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.072 -0.826 -0.639 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.768 0.248 -0.961 0.00 0.00 -0.002 A ATOM 6 C LIG 1 2.167 0.071 -0.830 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.940 -1.867 0.106 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.989 -2.484 0.922 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.380 -3.322 1.894 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.624 -2.252 0.754 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.154 -1.379 -0.242 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.124 -0.774 -1.058 0.00 0.00 +0.136 A ATOM 13 F LIG 1 4.758 0.048 -2.055 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.495 -1.006 -0.893 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 9.237 -1.564 -0.446 0.00 0.00 +0.277 C ATOM 16 O LIG 1 8.246 -2.175 0.370 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.463 -0.846 -0.671 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.132 -0.325 0.537 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.533 -1.009 0.696 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.317 -0.822 -0.629 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.534 -1.254 -1.877 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.156 -0.598 -1.932 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -3.315 -2.468 0.945 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -2.598 -2.560 1.669 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -2.842 -2.846 0.119 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.260 -0.360 1.918 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.783 -0.536 1.978 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -6.140 -1.831 1.807 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -6.387 0.180 0.997 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.664 -0.866 3.134 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -3.856 -1.827 3.118 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 0.300 1.617 -1.398 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 N LIG 1 -0.138 2.463 -0.292 0.00 0.00 -0.259 N ATOM 34 C LIG 1 -1.291 3.216 -0.232 0.00 0.00 +0.072 A ATOM 35 C LIG 1 -1.258 3.835 1.017 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -2.327 4.645 1.406 0.00 0.00 +0.122 A ATOM 37 N LIG 1 -3.382 4.826 0.573 0.00 0.00 -0.262 NA ATOM 38 C LIG 1 -3.370 4.230 -0.640 0.00 0.00 +0.113 A ATOM 39 C LIG 1 -0.032 3.438 1.583 0.00 0.00 +0.144 A ATOM 40 C LIG 1 -2.356 3.410 -1.114 0.00 0.00 +0.047 A ATOM 41 N LIG 1 0.670 2.637 0.781 0.00 0.00 -0.178 NA ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9