REMARK Name = BDB030202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.611 -0.475 0.636 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.337 -0.082 0.271 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.107 0.151 -0.699 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.827 -1.046 1.704 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.134 -0.315 -0.762 0.00 0.00 -0.016 A ATOM 6 C LIG 1 5.029 -0.548 0.078 0.00 0.00 +0.024 A ATOM 7 C LIG 1 3.724 -0.193 -0.308 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.524 0.402 -1.551 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.288 0.746 -1.949 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.606 0.642 -2.397 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.363 1.377 -3.936 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.899 0.287 -2.008 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 10.956 0.901 -0.040 0.00 0.00 +0.044 C ATOM 14 C LIG 1 9.855 -0.118 -0.012 0.00 0.00 -0.050 A ATOM 15 C LIG 1 8.552 0.234 -0.397 0.00 0.00 +0.012 A ATOM 16 C LIG 1 7.495 -0.693 -0.347 0.00 0.00 -0.018 A ATOM 17 C LIG 1 7.777 -1.989 0.113 0.00 0.00 +0.008 A ATOM 18 C LIG 1 9.067 -2.346 0.512 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.100 -1.413 0.454 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 0.192 -0.685 1.087 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 0.569 -1.146 1.933 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -0.770 -1.778 0.208 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -0.960 -1.217 -1.115 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -0.188 -3.090 0.383 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.321 -1.726 1.085 0.00 0.00 +0.219 C BRANCH 25 26 ATOM 26 C LIG 1 -2.878 -0.311 1.172 0.00 0.00 +0.158 C ATOM 27 O LIG 1 -2.583 0.194 2.491 0.00 0.00 -0.372 OA ATOM 28 C LIG 1 -3.421 1.277 2.922 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -4.162 1.995 1.792 0.00 0.00 +0.139 C ATOM 30 N LIG 1 -4.944 1.044 1.010 0.00 0.00 -0.263 N ATOM 31 C LIG 1 -6.156 1.419 0.470 0.00 0.00 +0.404 C ATOM 32 O LIG 1 -6.617 2.548 0.563 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -4.391 -0.303 0.889 0.00 0.00 +0.144 C BRANCH 31 34 ATOM 34 O LIG 1 -6.765 0.384 -0.163 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -8.053 0.555 -0.809 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -9.141 0.923 0.206 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -8.378 -0.827 -1.396 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.972 1.567 -1.957 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 8