REMARK Name = BDB052965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.925 0.316 1.627 0.00 0.00 +0.147 A ATOM 2 C LIG 1 2.667 0.816 2.897 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 3.896 1.206 4.034 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.343 0.997 3.217 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.326 0.717 2.380 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.646 0.234 1.171 0.00 0.00 +0.221 A ATOM 7 N LIG 1 1.915 0.022 0.780 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 4.272 0.082 1.243 0.00 0.00 -0.298 N ATOM 9 H LIG 1 4.843 0.888 1.532 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 6.090 -0.158 -0.407 0.00 0.00 +0.058 A ATOM 11 C LIG 1 4.787 -0.484 0.047 0.00 0.00 +0.045 A ATOM 12 C LIG 1 4.080 -1.470 -0.659 0.00 0.00 +0.024 A ATOM 13 C LIG 1 4.604 -2.058 -1.815 0.00 0.00 +0.002 A ATOM 14 C LIG 1 5.857 -1.683 -2.284 0.00 0.00 +0.001 A ATOM 15 C LIG 1 6.602 -0.737 -1.582 0.00 0.00 +0.015 A BRANCH 10 19 ATOM 16 C LIG 1 9.156 1.501 1.080 0.00 0.00 +0.128 C ATOM 17 N LIG 1 8.287 0.675 0.280 0.00 0.00 -0.314 N ATOM 18 H LIG 1 8.652 -0.212 -0.042 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.916 0.835 0.344 0.00 0.00 +0.246 C ATOM 20 O LIG 1 6.372 1.709 1.013 0.00 0.00 -0.270 OA ENDBRANCH 10 19 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 N LIG 1 -0.320 -0.086 0.231 0.00 0.00 -0.281 N ATOM 22 H LIG 1 0.106 -0.408 -0.630 0.00 0.00 +0.155 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.721 -0.029 0.186 0.00 0.00 +0.076 A ATOM 24 C LIG 1 -2.374 -0.430 -0.998 0.00 0.00 +0.143 A ATOM 25 C LIG 1 -3.775 -0.391 -1.088 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -4.580 0.043 -0.021 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -3.909 0.427 1.147 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -2.511 0.395 1.251 0.00 0.00 +0.029 A BRANCH 26 29 ATOM 29 N LIG 1 -5.960 0.075 -0.117 0.00 0.00 -0.325 N ATOM 30 C LIG 1 -6.826 0.163 1.070 0.00 0.00 +0.133 C ATOM 31 C LIG 1 -8.232 -0.362 0.733 0.00 0.00 +0.178 C ATOM 32 O LIG 1 -8.886 0.351 -0.327 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -7.971 0.954 -1.252 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -6.647 0.187 -1.415 0.00 0.00 +0.133 C ENDBRANCH 26 29 BRANCH 24 35 ATOM 35 O LIG 1 -1.533 -0.849 -2.008 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -2.133 -1.236 -3.236 0.00 0.00 +0.277 C ENDBRANCH 24 35 ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 7