REMARK Name = BDB034712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.163 -0.839 0.828 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -1.234 -1.888 0.891 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.792 -2.907 1.660 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -1.121 -4.087 1.894 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.153 -4.220 1.327 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.743 -3.186 0.554 0.00 0.00 +0.034 A ATOM 7 N LIG 1 -3.064 -2.493 2.071 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.978 -3.271 2.854 0.00 0.00 +0.154 C ATOM 9 C LIG 1 0.021 -2.005 0.326 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -3.322 -1.207 1.546 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -4.341 -0.550 1.684 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 2.017 -3.400 -0.010 0.00 0.00 -0.298 N ATOM 13 H LIG 1 2.415 -4.309 0.202 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.040 -2.460 -0.294 0.00 0.00 +0.147 A ATOM 15 C LIG 1 4.083 -2.837 -1.136 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 4.220 -4.410 -1.819 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 5.032 -1.880 -1.401 0.00 0.00 +0.138 A ATOM 18 N LIG 1 5.001 -0.639 -0.883 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 3.969 -0.343 -0.059 0.00 0.00 +0.253 A ATOM 20 N LIG 1 2.980 -1.218 0.238 0.00 0.00 -0.194 NA BRANCH 19 21 ATOM 21 N LIG 1 3.947 0.973 0.546 0.00 0.00 -0.202 N ATOM 22 C LIG 1 3.052 1.493 1.479 0.00 0.00 +0.045 A ATOM 23 C LIG 1 1.903 0.753 2.055 0.00 0.00 +0.066 C ATOM 24 C LIG 1 3.462 2.786 1.734 0.00 0.00 +0.048 A ATOM 25 C LIG 1 4.607 2.982 0.945 0.00 0.00 +0.061 A ATOM 26 C LIG 1 5.451 4.196 0.842 0.00 0.00 +0.067 C ATOM 27 N LIG 1 4.911 1.895 0.234 0.00 0.00 -0.169 NA ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 28 ATOM 28 C LIG 1 -2.005 0.380 0.069 0.00 0.00 +0.130 C BRANCH 28 29 ATOM 29 C LIG 1 -2.346 0.186 -1.411 0.00 0.00 +0.058 C BRANCH 29 30 ATOM 30 C LIG 1 -2.009 1.411 -2.286 0.00 0.00 +0.088 C ATOM 31 C LIG 1 -2.339 1.083 -3.749 0.00 0.00 +0.044 C BRANCH 30 32 ATOM 32 O LIG 1 -0.595 1.641 -2.194 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -0.349 2.286 -2.881 0.00 0.00 +0.210 HD ENDBRANCH 30 32 BRANCH 30 34 ATOM 34 C LIG 1 -2.751 2.689 -1.840 0.00 0.00 +0.193 C BRANCH 34 36 ATOM 35 C LIG 1 -4.866 3.608 -1.350 0.00 0.00 +0.194 C ATOM 36 O LIG 1 -4.161 2.490 -1.870 0.00 0.00 -0.380 OA ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9