REMARK Name = BDB016652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.639 0.189 0.431 0.00 0.00 +0.135 A ATOM 2 C LIG 1 5.746 -0.411 -0.879 0.00 0.00 +0.102 A ATOM 3 C LIG 1 4.650 -0.668 -1.742 0.00 0.00 +0.049 A ATOM 4 C LIG 1 3.424 -0.249 -1.215 0.00 0.00 +0.097 A ATOM 5 C LIG 1 3.350 0.365 0.086 0.00 0.00 +0.067 A ATOM 6 C LIG 1 2.035 0.671 0.310 0.00 0.00 +0.222 A ATOM 7 O LIG 1 1.391 1.207 1.344 0.00 0.00 -0.476 OA ATOM 8 C LIG 1 0.794 2.483 1.107 0.00 0.00 +0.232 C ATOM 9 C LIG 1 0.144 2.703 -0.263 0.00 0.00 +0.062 C ATOM 10 C LIG 1 -0.762 1.566 -0.758 0.00 0.00 +0.086 C ATOM 11 N LIG 1 -1.873 1.269 0.161 0.00 0.00 -0.279 NA ATOM 12 C LIG 1 -2.198 -0.171 0.034 0.00 0.00 +0.135 C ATOM 13 C LIG 1 -3.026 -0.711 1.176 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.211 -1.253 0.671 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -5.168 -1.828 1.479 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.910 -1.850 2.850 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -3.726 -1.305 3.380 0.00 0.00 +0.020 A ATOM 18 CL LIG 1 -6.065 -2.553 3.916 0.00 0.00 -0.083 Cl ATOM 19 N LIG 1 -4.254 -1.118 -0.709 0.00 0.00 -0.283 N ATOM 20 H LIG 1 -5.001 -1.435 -1.309 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -2.771 -0.726 2.538 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -0.796 -0.806 -0.099 0.00 0.00 +0.082 C ATOM 23 C LIG 1 -3.107 -0.498 -1.196 0.00 0.00 +0.243 C ATOM 24 O LIG 1 -2.880 -0.267 -2.374 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -0.055 0.203 -1.006 0.00 0.00 +0.138 C ATOM 26 N LIG 1 1.378 0.198 -0.798 0.00 0.00 -0.227 N ATOM 27 N LIG 1 2.192 -0.319 -1.746 0.00 0.00 -0.168 NA ATOM 28 C LIG 1 4.401 0.613 0.965 0.00 0.00 +0.061 A ENDROOT BRANCH 22 29 ATOM 29 C LIG 1 -0.743 -2.272 -0.502 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.677 -3.254 0.502 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.647 -2.870 1.789 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.640 -4.614 0.193 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.570 -5.797 1.443 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.665 -5.026 -1.136 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.729 -4.070 -2.149 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.770 -2.707 -1.836 0.00 0.00 +0.007 A ENDBRANCH 22 29 BRANCH 1 38 ATOM 37 C LIG 1 6.789 0.933 2.398 0.00 0.00 +0.277 C ATOM 38 O LIG 1 6.822 0.284 1.134 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 2 39 ATOM 39 C LIG 1 7.060 -0.823 -1.406 0.00 0.00 +0.340 C ATOM 40 O LIG 1 7.344 -1.927 -1.832 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 7.905 0.220 -1.490 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 8.718 -0.160 -1.880 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 2 39 BRANCH 11 43 ATOM 43 C LIG 1 -2.946 2.248 0.274 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -3.612 2.679 -0.996 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.423 3.954 -1.004 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.139 3.880 -1.779 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 11 43 TORSDOF 6