REMARK Name = BDB047101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.513 -0.831 -0.195 0.00 0.00 -0.264 N ATOM 2 C LIG 1 0.578 -0.748 0.778 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.070 0.030 1.999 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.087 -0.465 3.130 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.307 1.339 1.859 0.00 0.00 -0.283 N ATOM 6 H LIG 1 -0.414 1.809 2.751 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -0.287 2.115 0.690 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -0.484 1.626 -0.610 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -0.398 2.502 -1.707 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -0.124 3.853 -1.510 0.00 0.00 +0.014 A ATOM 11 C LIG 1 0.033 4.352 -0.221 0.00 0.00 +0.016 A ATOM 12 I LIG 1 0.013 5.133 -3.139 0.00 0.00 -0.044 I ATOM 13 C LIG 1 -0.062 3.488 0.873 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.980 0.260 -0.909 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -1.823 0.147 -1.798 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 1.924 -0.282 0.217 0.00 0.00 -0.018 A ATOM 17 C LIG 1 2.891 0.303 1.053 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.131 0.708 0.547 0.00 0.00 +0.013 A ATOM 19 C LIG 1 4.445 0.526 -0.805 0.00 0.00 +0.055 A ATOM 20 C LIG 1 3.505 -0.097 -1.634 0.00 0.00 +0.013 A ATOM 21 C LIG 1 2.266 -0.502 -1.127 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 5.790 0.945 -1.345 0.00 0.00 +0.417 C ATOM 23 F LIG 1 5.766 1.257 -2.670 0.00 0.00 -0.166 F ATOM 24 F LIG 1 6.295 2.044 -0.715 0.00 0.00 -0.166 F ATOM 25 F LIG 1 6.731 -0.029 -1.205 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 1 26 ATOM 26 C LIG 1 -1.244 -2.110 -0.301 0.00 0.00 +0.216 C BRANCH 26 27 ATOM 27 C LIG 1 -2.576 -2.063 0.445 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.748 -1.554 -0.137 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.946 -1.519 0.579 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.990 -1.980 1.892 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.834 -2.471 2.493 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.635 -2.509 1.778 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 O LIG 1 -0.336 -2.545 -2.536 0.00 0.00 -0.249 OA ATOM 34 C LIG 1 -1.249 -2.709 -1.732 0.00 0.00 +0.330 C BRANCH 34 35 ATOM 35 O LIG 1 -2.262 -3.569 -2.010 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 -2.932 -3.659 -1.305 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 6