REMARK Name = BDB040531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.483 0.306 1.766 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.430 -0.615 1.311 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.662 -0.196 0.782 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.687 -1.476 0.234 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.995 1.171 0.693 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.005 2.088 1.129 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 2.215 3.808 1.020 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 0.777 1.663 1.656 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.316 1.709 0.139 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.566 0.916 0.487 0.00 0.00 +0.227 C ATOM 11 O LIG 1 5.922 0.721 1.649 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.297 0.408 -0.560 0.00 0.00 -0.256 N ATOM 13 H LIG 1 7.120 -0.118 -0.300 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 5.901 0.262 -1.865 0.00 0.00 +0.219 C ATOM 15 O LIG 1 6.564 -0.400 -2.658 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 4.582 0.888 -2.246 0.00 0.00 +0.097 C ATOM 17 C LIG 1 4.256 2.070 -1.351 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.844 -0.162 2.301 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.063 -1.563 0.662 0.00 0.00 +0.226 C ATOM 20 N LIG 1 -1.787 -0.334 1.224 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.353 0.460 0.936 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.499 -2.587 1.048 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -2.395 -0.790 -1.700 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -3.048 -1.546 -0.525 0.00 0.00 +0.101 C ATOM 25 C LIG 1 -3.305 -2.996 -0.986 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 C LIG 1 -4.345 -0.851 -0.120 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -4.288 0.478 0.143 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 -5.443 1.081 0.488 0.00 0.00 +0.114 A ATOM 29 C LIG 1 -6.643 0.421 0.591 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -6.603 -0.922 0.311 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -5.479 -1.574 -0.044 0.00 0.00 -0.239 NA ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5