REMARK Name = BDB044802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.030 -1.607 -0.497 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.622 -0.704 0.570 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.901 -0.225 -0.136 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.605 0.959 0.489 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.943 0.629 0.718 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.849 1.499 1.287 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.372 2.753 1.661 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.025 3.100 1.475 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.447 3.889 2.381 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.187 -0.678 0.333 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.066 -1.165 0.424 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.128 2.196 0.893 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.038 -1.288 -0.146 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.969 -2.440 -0.545 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.380 0.001 -1.558 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.333 0.123 -2.788 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.060 1.642 -2.773 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -0.728 1.336 -2.061 0.00 0.00 +0.023 C ATOM 19 N LIG 1 -0.366 -1.050 -1.843 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 -0.742 -1.841 -2.379 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -0.802 -1.291 1.958 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.581 -0.473 3.079 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -0.201 0.802 2.891 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.747 -0.955 4.378 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -0.481 0.071 5.735 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.137 -2.275 4.585 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.359 -3.105 3.487 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.194 -2.619 2.186 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 31 ATOM 29 N LIG 1 2.208 -0.795 -1.262 0.00 0.00 -0.311 N ATOM 30 H LIG 1 1.605 -0.475 -2.018 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 1.560 -1.604 -0.351 0.00 0.00 +0.231 C ATOM 32 O LIG 1 2.140 -2.229 0.532 0.00 0.00 -0.274 OA BRANCH 29 36 ATOM 33 C LIG 1 6.592 0.161 -1.414 0.00 0.00 +0.041 C ATOM 34 C LIG 1 5.224 0.810 -1.241 0.00 0.00 +0.067 C ATOM 35 C LIG 1 4.172 0.399 -2.308 0.00 0.00 +0.057 C ATOM 36 C LIG 1 3.667 -0.684 -1.331 0.00 0.00 +0.078 C ATOM 37 C LIG 1 4.310 0.129 -0.186 0.00 0.00 +0.057 C BRANCH 34 38 ATOM 38 O LIG 1 5.406 2.234 -1.079 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 4.523 2.593 -0.888 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 29 36 ENDBRANCH 1 31 TORSDOF 4