REMARK Name = BDB037889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.561 -1.140 -0.011 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.756 -2.060 0.559 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.430 -1.971 0.297 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.201 -1.014 -0.514 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.645 -0.060 -1.095 0.00 0.00 -0.002 A ATOM 6 C LIG 1 2.034 -0.139 -0.824 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.753 -1.509 0.980 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.754 -1.875 1.885 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.085 -2.350 3.095 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.402 -1.758 1.564 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.994 -1.260 0.314 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.012 -0.906 -0.586 0.00 0.00 +0.136 A ATOM 13 F LIG 1 4.708 -0.454 -1.812 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.370 -1.023 -0.267 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 9.080 -1.310 0.511 0.00 0.00 +0.277 C ATOM 16 O LIG 1 8.041 -1.670 1.412 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.585 -1.104 -0.628 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.350 -0.305 0.355 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.738 -0.982 0.603 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.433 -1.199 -0.779 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.546 -1.894 -1.821 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.199 -1.187 -1.953 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -3.537 -2.324 1.227 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -2.849 -2.245 1.979 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -3.034 -2.897 0.541 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.668 -0.099 1.491 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -4.175 0.106 2.926 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -3.006 0.793 2.943 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.077 0.892 3.581 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -4.888 1.179 0.855 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -5.259 1.775 1.535 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 0.197 1.099 -1.954 0.00 0.00 +0.183 C BRANCH 32 33 ATOM 33 N LIG 1 -0.145 2.280 -1.175 0.00 0.00 -0.242 N ATOM 34 C LIG 1 -1.350 2.936 -1.179 0.00 0.00 +0.162 A ATOM 35 C LIG 1 -1.202 4.003 -0.311 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -2.316 4.807 -0.108 0.00 0.00 +0.125 A ATOM 37 N LIG 1 -3.470 4.514 -0.752 0.00 0.00 -0.243 NA ATOM 38 C LIG 1 -3.480 3.444 -1.575 0.00 0.00 +0.223 A ATOM 39 C LIG 1 0.136 3.934 0.118 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -2.464 2.607 -1.861 0.00 0.00 -0.216 NA ATOM 41 N LIG 1 0.802 2.912 -0.429 0.00 0.00 -0.177 NA ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9