REMARK Name = BDB041206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.308 0.896 0.577 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.166 0.934 1.475 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -3.826 0.482 -0.157 0.00 0.00 +0.182 A ATOM 4 N LIG 1 -4.524 0.904 0.913 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -3.729 1.338 1.914 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.348 1.339 1.834 0.00 0.00 +0.192 A ATOM 7 O LIG 1 -1.806 1.821 2.989 0.00 0.00 -0.458 OA ATOM 8 C LIG 1 -2.852 2.136 3.803 0.00 0.00 +0.198 A ATOM 9 C LIG 1 -1.692 0.887 0.695 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -4.053 1.857 3.188 0.00 0.00 +0.069 A ATOM 11 N LIG 1 -2.486 0.442 -0.309 0.00 0.00 -0.207 NA BRANCH 3 13 ATOM 12 N LIG 1 -5.727 -0.781 -1.212 0.00 0.00 -0.257 N ATOM 13 C LIG 1 -4.602 0.017 -1.290 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -4.419 0.236 -2.644 0.00 0.00 +0.089 A ATOM 15 CL LIG 1 -3.220 1.134 -3.440 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 -5.480 -0.423 -3.283 0.00 0.00 +0.155 A ATOM 17 N LIG 1 -6.289 -1.036 -2.420 0.00 0.00 -0.177 NA BRANCH 12 19 ATOM 18 C LIG 1 -7.583 -0.605 0.398 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -6.336 -1.380 -0.022 0.00 0.00 +0.102 C ATOM 20 C LIG 1 -6.654 -2.866 -0.220 0.00 0.00 +0.032 C ENDBRANCH 12 19 ENDBRANCH 3 13 ENDBRANCH 1 9 BRANCH 1 21 ATOM 21 C LIG 1 0.255 -0.015 -0.399 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.764 0.032 -0.309 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.460 1.177 -0.721 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.853 1.234 -0.625 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.578 0.146 -0.125 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.882 -0.989 0.309 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.487 -1.047 0.216 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 6.036 0.234 -0.036 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.928 -0.680 -0.557 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.612 -1.852 -1.339 0.00 0.00 +0.150 C ATOM 31 C LIG 1 8.196 -0.256 -0.266 0.00 0.00 +0.119 A ATOM 32 C LIG 1 8.049 0.943 0.407 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.697 1.233 0.521 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 9.114 1.851 0.950 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.051 3.102 0.420 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.043 1.985 2.300 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.364 1.383 0.677 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7