REMARK Name = BDB050416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.329 -1.390 -0.961 0.00 0.00 +0.112 A ATOM 2 C LIG 1 0.394 -0.432 -1.334 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.567 -0.173 -2.734 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.585 -1.017 -3.182 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.031 -1.044 -4.510 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.399 -0.194 -5.419 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.352 0.631 -5.026 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.913 -0.188 -7.063 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -0.082 0.635 -3.694 0.00 0.00 +0.012 A ATOM 10 N LIG 1 1.981 -1.775 -2.110 0.00 0.00 -0.350 N ATOM 11 H LIG 1 2.688 -2.499 -2.141 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 2.638 1.556 4.409 0.00 0.00 +0.105 C ATOM 13 N LIG 1 3.112 0.385 3.675 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 2.165 -0.739 3.821 0.00 0.00 +0.103 C ATOM 15 C LIG 1 2.259 -1.764 2.679 0.00 0.00 +0.123 C ATOM 16 N LIG 1 1.974 -1.153 1.379 0.00 0.00 -0.294 N ATOM 17 C LIG 1 1.681 -1.988 0.308 0.00 0.00 +0.264 C ATOM 18 O LIG 1 1.727 -3.211 0.423 0.00 0.00 -0.268 OA ATOM 19 C LIG 1 2.308 0.274 1.262 0.00 0.00 +0.123 C ATOM 20 C LIG 1 3.400 0.701 2.262 0.00 0.00 +0.103 C ENDBRANCH 1 17 BRANCH 2 21 ATOM 21 C LIG 1 -0.661 0.223 -0.368 0.00 0.00 +0.079 A ATOM 22 N LIG 1 -1.364 -0.416 0.637 0.00 0.00 -0.325 N ATOM 23 C LIG 1 -2.129 0.525 1.273 0.00 0.00 +0.200 A ATOM 24 N LIG 1 -2.019 1.701 0.707 0.00 0.00 -0.235 NA ATOM 25 C LIG 1 -1.114 1.536 -0.319 0.00 0.00 +0.097 A BRANCH 25 26 ATOM 26 C LIG 1 -0.681 2.692 -1.086 0.00 0.00 +0.003 A ATOM 27 C LIG 1 0.673 2.959 -1.331 0.00 0.00 +0.013 A ATOM 28 C LIG 1 1.050 4.090 -2.061 0.00 0.00 +0.039 A ATOM 29 C LIG 1 0.073 4.962 -2.528 0.00 0.00 +0.123 A ATOM 30 F LIG 1 0.437 6.045 -3.226 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -1.272 4.730 -2.275 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -1.649 3.599 -1.548 0.00 0.00 +0.013 A ENDBRANCH 25 26 BRANCH 22 33 ATOM 33 C LIG 1 -1.450 -1.849 0.897 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 C LIG 1 -2.874 -2.347 1.016 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -3.735 -2.312 -0.094 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.049 -2.773 0.014 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.508 -3.278 1.228 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -7.125 -3.848 1.361 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -4.664 -3.326 2.336 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.350 -2.864 2.231 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 2 21 TORSDOF 5