REMARK Name = BDB041001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.254 0.531 -2.176 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.359 -0.428 -1.679 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.648 -1.298 -0.647 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.366 -2.279 -0.696 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.261 -2.006 -1.660 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.842 -1.137 0.225 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.389 0.298 0.070 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.927 -0.755 -2.095 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.429 0.742 -1.420 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.433 1.282 -1.898 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.817 -2.258 -0.119 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.278 -3.086 0.924 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.192 -4.112 0.678 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -4.656 -4.317 -0.614 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -5.528 -5.305 -0.855 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.225 -3.514 -1.660 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.311 -2.487 -1.416 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.930 0.053 -2.704 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.042 -0.560 -3.298 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.046 0.218 -3.879 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.955 1.608 -3.855 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.870 2.225 -3.235 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.865 1.453 -2.648 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.708 0.471 0.689 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.476 0.053 0.177 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.994 1.602 1.421 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.148 2.423 1.756 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.425 1.806 1.781 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.311 0.730 1.934 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.657 0.959 2.272 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.095 2.277 2.471 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.210 3.347 2.336 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.878 3.112 1.996 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.608 -0.196 2.465 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.236 -1.315 1.783 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.876 0.084 2.051 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.712 -0.569 3.770 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.005 -0.039 -4.477 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.283 0.959 -3.580 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.528 -3.497 0.160 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 1.729 -3.338 0.950 0.00 0.00 -0.310 N ATOM 42 H LIG 1 2.589 -3.299 0.417 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 1.692 -2.675 2.155 0.00 0.00 +0.213 C ATOM 44 O LIG 1 0.651 -2.334 2.708 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 3.061 -2.373 2.729 0.00 0.00 +0.096 C BRANCH 45 46 ATOM 46 C LIG 1 3.501 -0.934 2.465 0.00 0.00 +0.009 C BRANCH 46 47 ATOM 47 C LIG 1 3.622 -0.606 0.974 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 4.300 0.748 0.712 0.00 0.00 +0.016 C BRANCH 48 49 ATOM 49 C LIG 1 5.694 0.624 0.069 0.00 0.00 +0.069 C ATOM 50 C LIG 1 6.389 1.952 -0.280 0.00 0.00 +0.108 C ATOM 51 C LIG 1 7.076 2.524 0.974 0.00 0.00 +0.105 C ATOM 52 N LIG 1 6.187 3.593 1.374 0.00 0.00 -0.294 N ATOM 53 H LIG 1 6.380 4.287 2.085 0.00 0.00 +0.151 HD ATOM 54 C LIG 1 5.357 3.953 0.327 0.00 0.00 +0.300 C ATOM 55 O LIG 1 4.630 4.925 0.292 0.00 0.00 -0.253 OA ATOM 56 C LIG 1 7.283 1.444 2.029 0.00 0.00 +0.093 C ATOM 57 N LIG 1 5.506 3.020 -0.677 0.00 0.00 -0.294 N ATOM 58 H LIG 1 4.920 3.044 -1.500 0.00 0.00 +0.151 HD ATOM 59 S LIG 1 6.899 -0.127 1.209 0.00 0.00 -0.154 S ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13