REMARK Name = BDB019829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.893 2.099 0.091 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.061 1.411 0.857 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.177 0.017 0.789 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.689 -0.711 -0.035 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.661 -0.060 -0.810 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.739 1.344 -0.743 0.00 0.00 +0.014 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -2.308 5.570 0.471 0.00 0.00 +0.215 A ATOM 8 N LIG 1 -1.248 6.383 0.281 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 -0.066 5.776 0.035 0.00 0.00 +0.153 A ATOM 10 C LIG 1 0.098 4.402 -0.035 0.00 0.00 +0.149 A ATOM 11 F LIG 1 1.311 3.897 -0.302 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -1.006 3.565 0.157 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -2.238 4.183 0.418 0.00 0.00 +0.078 A BRANCH 7 15 ATOM 14 C LIG 1 -3.546 7.527 0.801 0.00 0.00 +0.279 C ATOM 15 O LIG 1 -3.553 6.105 0.730 0.00 0.00 -0.480 OA ENDBRANCH 7 15 ENDBRANCH 1 12 BRANCH 3 16 ATOM 16 C LIG 1 1.218 -0.648 1.622 0.00 0.00 +0.244 C ATOM 17 N LIG 1 1.693 -1.858 1.163 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.462 -2.160 0.226 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 1.631 -0.102 2.639 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 2.793 -2.531 1.813 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 4.093 -2.225 1.114 0.00 0.00 -0.029 A ATOM 22 C LIG 1 4.790 -1.042 1.407 0.00 0.00 +0.026 A ATOM 23 C LIG 1 5.982 -0.732 0.745 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 6.779 0.743 1.165 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 6.487 -1.606 -0.223 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 7.953 -1.294 -1.083 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.794 -2.782 -0.526 0.00 0.00 +0.022 A ATOM 28 C LIG 1 4.602 -3.088 0.135 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -2.576 -0.802 -1.768 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -2.837 -2.172 -1.379 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -2.088 -3.290 -1.771 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -1.043 -3.357 -2.516 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -0.801 -2.426 -2.854 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -2.710 -4.361 -1.125 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.209 -5.711 -1.172 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -3.754 -3.900 -0.340 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -3.837 -2.572 -0.496 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7