REMARK Name = BDB022254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.060 4.413 0.719 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.819 3.689 0.494 0.00 0.00 -0.311 N ATOM 3 C LIG 1 2.833 2.277 0.298 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.626 1.592 0.064 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.686 0.211 -0.230 0.00 0.00 +0.035 A ATOM 6 C LIG 1 2.889 -0.511 -0.231 0.00 0.00 +0.032 A ATOM 7 C LIG 1 4.063 0.182 0.044 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.326 2.328 0.100 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.392 3.660 0.223 0.00 0.00 +0.093 A ATOM 10 C LIG 1 4.039 1.556 0.302 0.00 0.00 +0.028 A ATOM 11 C LIG 1 1.646 4.417 0.411 0.00 0.00 +0.253 A ATOM 12 O LIG 1 1.576 5.642 0.505 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 2.850 -1.877 -0.565 0.00 0.00 -0.313 N ATOM 14 H LIG 1 2.016 -2.346 -0.215 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 3.844 -2.774 -1.018 0.00 0.00 +0.054 A ATOM 16 C LIG 1 3.780 -4.139 -0.682 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 2.459 -4.731 0.272 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.796 -4.975 -1.137 0.00 0.00 +0.149 A ATOM 19 CL LIG 1 4.851 -6.664 -0.799 0.00 0.00 -0.060 Cl ATOM 20 N LIG 1 5.844 -4.564 -1.889 0.00 0.00 -0.242 NA ATOM 21 C LIG 1 5.876 -3.257 -2.209 0.00 0.00 +0.114 A ATOM 22 C LIG 1 4.918 -2.341 -1.803 0.00 0.00 +0.044 A ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 23 ATOM 23 N LIG 1 -0.838 1.577 0.007 0.00 0.00 -0.331 N ATOM 24 H LIG 1 -0.739 0.621 0.356 0.00 0.00 +0.147 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.275 1.937 0.053 0.00 0.00 +0.086 C ATOM 26 C LIG 1 -2.638 2.794 -1.167 0.00 0.00 +0.039 C ATOM 27 C LIG 1 -2.624 2.633 1.375 0.00 0.00 +0.039 C BRANCH 25 28 ATOM 28 C LIG 1 -3.106 0.623 0.012 0.00 0.00 +0.151 A ATOM 29 N LIG 1 -2.459 -0.532 0.311 0.00 0.00 -0.238 NA ATOM 30 C LIG 1 -3.206 -1.658 0.309 0.00 0.00 +0.118 A ATOM 31 C LIG 1 -4.563 -1.713 0.043 0.00 0.00 -0.008 A ATOM 32 C LIG 1 -5.108 -0.473 -0.243 0.00 0.00 +0.118 A ATOM 33 N LIG 1 -4.425 0.692 -0.258 0.00 0.00 -0.238 NA BRANCH 31 34 ATOM 34 C LIG 1 -5.355 -2.990 0.029 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -5.357 -3.896 1.239 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -6.593 -3.126 0.885 0.00 0.00 +0.009 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 6