REMARK Name = BDB040604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.839 -0.230 -1.679 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.694 -1.289 -1.343 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.989 -1.048 -0.865 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 -3.944 -2.429 -0.455 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.465 0.263 -0.708 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.583 1.308 -1.024 0.00 0.00 +0.129 A ATOM 7 F LIG 1 -2.972 2.579 -0.848 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -1.295 1.077 -1.501 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.859 0.586 -0.197 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -5.612 1.551 -1.114 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.519 1.531 -2.340 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.489 2.417 -0.504 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -6.997 3.034 -1.123 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -6.883 2.432 0.810 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -7.793 3.162 1.191 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.199 1.450 1.728 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -4.797 1.128 1.236 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.558 -0.504 -2.167 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 1.852 -1.898 -0.579 0.00 0.00 +0.226 C ATOM 20 N LIG 1 1.457 -0.664 -1.052 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.899 0.163 -0.656 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.441 -2.941 -1.086 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 2.761 -1.874 0.667 0.00 0.00 +0.101 C ATOM 24 C LIG 1 1.954 -1.319 1.858 0.00 0.00 +0.029 C ATOM 25 C LIG 1 3.175 -3.319 1.015 0.00 0.00 +0.029 C BRANCH 23 30 ATOM 26 C LIG 1 7.316 1.492 -0.298 0.00 0.00 +0.047 C ATOM 27 C LIG 1 6.141 0.621 -0.022 0.00 0.00 -0.014 A ATOM 28 C LIG 1 4.856 1.110 0.056 0.00 0.00 +0.117 A ATOM 29 N LIG 1 3.768 0.340 0.270 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 3.979 -0.991 0.410 0.00 0.00 +0.143 A ATOM 31 N LIG 1 5.197 -1.561 0.333 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 6.246 -0.745 0.112 0.00 0.00 +0.117 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5