REMARK Name = BDB030666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.852 -0.158 1.358 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.721 -0.044 -0.048 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.457 0.020 -0.640 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.306 -0.029 0.160 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.431 -0.140 1.553 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.695 -0.203 2.145 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.670 -0.394 4.309 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.256 -0.348 3.941 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.899 -1.514 3.099 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.423 -1.478 2.637 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.160 -0.216 1.903 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.476 0.968 2.738 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.951 0.901 3.204 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.987 0.033 -0.422 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.112 -0.014 0.335 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.163 0.059 -0.469 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.720 0.157 -1.761 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.338 0.145 -1.744 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.553 0.274 -2.953 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.921 0.177 -2.872 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.370 0.296 -3.771 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.058 0.460 -4.066 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.775 -0.065 -1.721 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.093 1.226 -0.970 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 6.831 0.966 0.349 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.103 0.242 0.189 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.145 1.081 -0.446 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.493 0.343 -0.519 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.939 -0.058 0.783 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.961 -0.911 1.392 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.604 -0.200 1.512 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.938 -0.008 -0.765 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.739 -0.072 -0.135 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.138 0.090 -2.121 0.00 0.00 +0.251 C ATOM 35 O LIG 1 -3.252 0.175 -2.967 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.555 0.088 -2.594 0.00 0.00 +0.078 A ATOM 37 C LIG 1 -6.652 0.046 -1.730 0.00 0.00 +0.171 A ATOM 38 F LIG 1 -6.488 0.011 -0.399 0.00 0.00 -0.202 F ATOM 39 C LIG 1 -7.948 0.038 -2.240 0.00 0.00 +0.163 A ATOM 40 F LIG 1 -8.992 -0.011 -1.401 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -8.179 0.074 -3.608 0.00 0.00 +0.086 A ATOM 42 C LIG 1 -7.093 0.117 -4.472 0.00 0.00 +0.120 A ATOM 43 C LIG 1 -5.788 0.125 -3.981 0.00 0.00 +0.061 A BRANCH 42 44 ATOM 44 O LIG 1 -7.348 0.147 -5.810 0.00 0.00 -0.507 OA ATOM 45 H LIG 1 -6.508 0.193 -6.298 0.00 0.00 +0.292 HD ENDBRANCH 42 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10