REMARK Name = BDB031700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.649 2.207 -1.641 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.071 1.691 -2.816 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.739 1.260 -2.776 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.951 1.325 -1.635 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.317 0.784 -2.023 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.310 0.437 -3.313 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.516 1.859 -0.462 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.927 0.723 -3.733 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.157 0.527 -4.700 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.850 2.295 -0.488 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.243 -1.219 1.119 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.202 -0.293 0.066 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.950 0.872 0.151 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.146 2.046 -0.766 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.080 2.696 -1.623 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.147 2.915 -0.038 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.435 2.288 1.161 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.085 2.667 1.831 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.599 3.969 -0.452 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.189 1.881 -2.258 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.744 1.081 1.288 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.810 0.194 2.341 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.043 -0.972 2.249 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.449 -3.303 1.956 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.460 -2.326 0.923 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.348 0.698 -1.149 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.182 0.973 -0.189 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.589 0.023 -1.269 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.576 0.246 -0.304 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.269 1.310 1.035 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -4.806 -0.402 -0.469 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.037 -1.198 -1.532 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.033 -1.346 -2.404 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -2.824 -0.786 -2.318 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -5.841 -0.241 0.486 0.00 0.00 -0.311 N ATOM 36 C LIG 1 -7.191 -0.351 -0.108 0.00 0.00 +0.122 C ATOM 37 C LIG 1 -8.268 -0.127 0.982 0.00 0.00 +0.103 C ATOM 38 N LIG 1 -8.156 -1.007 2.170 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -8.565 -2.376 1.863 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.766 -0.955 2.678 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -5.660 -1.179 1.616 0.00 0.00 +0.122 C ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5