REMARK Name = BDB020048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -0.744 0.052 0.00 0.00 +0.072 A ATOM 2 N LIG 1 0.093 -0.521 -0.588 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 0.083 0.387 -1.601 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -1.044 1.083 -2.015 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.248 0.856 -1.344 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -2.256 -0.087 -0.304 0.00 0.00 +0.033 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.824 -0.476 2.369 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.139 -1.628 2.235 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.031 -1.739 1.138 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.896 -2.855 1.089 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.877 -3.834 2.084 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -0.989 -3.712 3.140 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -0.964 -4.653 4.093 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.123 -2.629 3.223 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 1.399 0.613 -2.281 0.00 0.00 +0.263 C ATOM 16 N LIG 1 2.441 -0.089 -1.718 0.00 0.00 -0.304 N ATOM 17 H LIG 1 2.190 -0.716 -0.957 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.507 1.359 -3.246 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 C LIG 1 3.785 -0.084 -2.252 0.00 0.00 +0.100 C ATOM 20 C LIG 1 3.906 -1.020 -3.457 0.00 0.00 +0.033 C BRANCH 19 21 ATOM 21 C LIG 1 4.771 -0.429 -1.150 0.00 0.00 -0.026 A ATOM 22 C LIG 1 4.813 -1.711 -0.573 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.711 -2.005 0.460 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 5.691 -3.606 1.109 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 6.578 -1.015 0.932 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 7.712 -1.304 2.204 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.540 0.263 0.372 0.00 0.00 +0.022 A ATOM 28 C LIG 1 5.641 0.555 -0.658 0.00 0.00 +0.007 A ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 29 ATOM 29 C LIG 1 -3.504 1.578 -1.783 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 N LIG 1 -4.378 1.906 -0.676 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -4.119 2.877 0.301 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -3.081 3.613 0.471 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -2.382 3.389 -0.236 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -5.276 2.889 1.084 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.492 3.831 2.154 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -6.210 2.007 0.566 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -5.666 1.406 -0.501 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6