REMARK Name = BDB013974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.029 -0.634 0.028 0.00 0.00 +0.160 C ATOM 2 C LIG 1 1.120 0.598 0.056 0.00 0.00 +0.240 C ATOM 3 O LIG 1 1.558 1.655 0.534 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.180 0.485 -0.440 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.607 -0.572 -1.315 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.326 -1.938 -1.108 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.833 -2.888 -2.032 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.579 -2.514 -3.144 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.838 -1.174 -3.361 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.416 -2.555 0.056 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.356 -0.224 -2.460 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.350 -1.691 0.882 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.452 -1.004 0.437 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.318 -0.245 0.600 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.362 0.689 0.999 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.417 -2.110 -0.104 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.744 -0.408 1.059 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.991 1.044 0.652 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 7.424 -1.196 -0.572 0.00 0.00 +0.101 C ATOM 20 N LIG 1 6.906 -1.294 0.789 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 6.574 -2.255 0.921 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -1.009 1.701 -0.288 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 -2.506 1.491 -0.060 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.486 2.158 -0.873 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -4.858 1.901 -0.627 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -5.855 2.510 -1.408 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -5.528 3.391 -2.434 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.197 3.678 -2.686 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.234 1.045 0.410 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -4.282 0.442 1.229 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.195 3.075 -1.917 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.924 0.658 1.009 0.00 0.00 +0.126 A BRANCH 32 33 ATOM 33 O LIG 1 -1.930 0.142 1.799 0.00 0.00 -0.483 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.238 -0.912 2.718 0.00 0.00 +0.342 C BRANCH 34 35 ATOM 35 C LIG 1 -2.519 -0.415 4.128 0.00 0.00 +0.424 C ATOM 36 F LIG 1 -1.496 0.319 4.616 0.00 0.00 -0.167 F ATOM 37 F LIG 1 -3.642 0.332 4.197 0.00 0.00 -0.167 F ATOM 38 F LIG 1 -2.692 -1.468 4.964 0.00 0.00 -0.167 F ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8