REMARK Name = BDB030821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.146 0.019 4.863 0.00 0.00 +0.152 C ATOM 2 N LIG 1 1.894 0.239 3.634 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.208 0.605 2.439 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.937 0.819 1.258 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.247 1.179 0.083 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.149 1.310 0.042 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.848 1.117 1.230 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.408 0.672 1.260 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.090 0.928 0.059 0.00 0.00 -0.332 N ATOM 10 H LIG 1 4.773 1.671 0.251 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 4.856 -0.180 -0.571 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.131 -0.579 0.219 0.00 0.00 +0.300 C ATOM 13 C LIG 1 5.880 -0.923 1.684 0.00 0.00 +0.306 C ATOM 14 O LIG 1 5.412 0.190 2.456 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.052 0.424 0.150 0.00 0.00 -0.200 F ATOM 16 F LIG 1 6.708 -1.662 -0.380 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.030 0.317 2.399 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.185 0.763 2.411 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.273 0.075 3.669 0.00 0.00 +0.295 A ATOM 20 O LIG 1 3.890 -0.278 4.676 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 5.209 0.162 -2.009 0.00 0.00 +0.015 C ATOM 22 C LIG 1 5.710 1.524 -2.431 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.354 1.052 -2.881 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.764 1.706 -1.161 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.123 1.732 -1.948 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.092 1.493 -1.613 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -2.515 2.112 -2.781 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -1.492 3.095 -3.754 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -3.817 1.883 -3.151 0.00 0.00 +0.137 A ATOM 30 N LIG 1 -4.666 1.107 -2.449 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 -4.196 0.546 -1.325 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -2.937 0.723 -0.895 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 -5.043 -0.230 -0.571 0.00 0.00 -0.289 N ATOM 34 C LIG 1 -6.176 -0.897 -1.222 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -5.641 -2.031 -2.138 0.00 0.00 +0.182 C ATOM 36 O LIG 1 -4.889 -3.017 -1.397 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 -3.886 -2.403 -0.558 0.00 0.00 +0.182 C ATOM 38 C LIG 1 -6.884 -1.503 0.007 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -5.754 -1.744 1.025 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -4.476 -1.258 0.310 0.00 0.00 +0.102 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4