REMARK Name = BDB000871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 0.780 0.004 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.711 0.169 -0.920 0.00 0.00 +0.164 A ATOM 3 C LIG 1 1.188 -0.483 -2.046 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.177 -0.594 -2.263 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.053 -0.007 -1.340 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.427 -0.164 -1.625 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.860 -0.865 -2.689 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.926 -1.375 -3.496 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.602 -1.264 -3.339 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.522 0.672 -0.206 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.569 2.187 1.917 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.425 1.457 1.049 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -3.382 0.433 -0.753 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -3.151 1.411 -0.606 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.665 0.020 -0.603 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -5.598 0.817 0.006 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -5.477 1.761 0.354 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -6.793 0.230 0.179 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -6.652 -0.967 -0.408 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -5.334 -1.145 -0.903 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -7.764 -1.958 -0.424 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -8.949 -1.488 -1.240 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -10.163 -1.191 -0.682 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -10.862 -1.089 -1.411 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -8.886 -1.457 -2.479 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -10.616 -0.981 0.633 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -12.005 -1.008 0.828 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -12.550 -0.802 2.098 0.00 0.00 +0.043 A ATOM 29 CL LIG 1 -14.256 -0.866 2.320 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -11.724 -0.544 3.188 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -10.346 -0.484 2.998 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -9.797 -0.695 1.726 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 3.083 0.195 -0.858 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 3.617 -0.223 0.401 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.024 -0.789 0.200 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 5.982 0.261 -0.384 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 7.364 -0.229 -0.525 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 8.190 0.697 -1.318 0.00 0.00 +0.085 C ATOM 39 C LIG 1 9.015 1.657 -0.463 0.00 0.00 +0.021 C ATOM 40 C LIG 1 9.985 0.905 0.465 0.00 0.00 +0.017 C ATOM 41 C LIG 1 9.494 -0.526 0.751 0.00 0.00 +0.021 C ATOM 42 C LIG 1 7.967 -0.586 0.770 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 11.409 0.889 -0.100 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 O LIG 1 12.305 0.280 0.822 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 12.294 0.813 1.634 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13