REMARK Name = BDB041794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 0.161 1.152 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.668 1.051 -0.102 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.598 0.518 -1.220 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.095 1.317 -2.027 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.697 -0.871 -1.402 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.218 -1.704 -0.382 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.322 -3.088 -0.253 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.392 -3.545 0.627 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.094 -2.474 1.373 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.333 -2.669 2.633 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.578 -1.282 0.771 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.161 0.612 2.083 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.005 0.305 1.360 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.276 0.453 1.931 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.372 0.927 3.248 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.776 1.221 3.981 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.036 1.060 3.402 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.823 0.199 0.264 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.465 0.484 1.564 0.00 0.00 -0.282 N ATOM 20 H LIG 1 4.219 0.689 2.206 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 3.078 0.089 -0.702 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 N LIG 1 7.322 0.403 -1.004 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 5.875 0.358 -1.276 0.00 0.00 +0.124 C ATOM 24 C LIG 1 5.285 0.093 0.067 0.00 0.00 +0.026 C ATOM 25 C LIG 1 6.233 -0.289 0.932 0.00 0.00 -0.002 C ATOM 26 C LIG 1 7.564 -0.303 0.256 0.00 0.00 +0.112 C BRANCH 22 28 ATOM 27 C LIG 1 8.121 -1.366 -2.646 0.00 0.00 +0.020 C ATOM 28 C LIG 1 8.196 0.064 -2.118 0.00 0.00 +0.081 C ENDBRANCH 22 28 ENDBRANCH 18 24 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 29 ATOM 29 C LIG 1 -3.330 -3.989 -0.699 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.630 -3.539 -0.968 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.615 -4.448 -1.365 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.313 -5.804 -1.475 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.030 -6.261 -1.174 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.042 -5.359 -0.775 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -1.962 2.471 0.150 0.00 0.00 -0.298 N ATOM 36 H LIG 1 -1.657 3.097 -0.582 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.094 2.868 0.841 0.00 0.00 +0.265 C ATOM 38 O LIG 1 -3.819 2.063 1.420 0.00 0.00 -0.268 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.361 4.325 0.818 0.00 0.00 +0.147 A ATOM 40 N LIG 1 -4.507 4.835 1.310 0.00 0.00 -0.160 NA ATOM 41 N LIG 1 -4.412 6.176 1.122 0.00 0.00 -0.178 N ATOM 42 C LIG 1 -3.225 6.537 0.538 0.00 0.00 +0.118 A ATOM 43 C LIG 1 -2.526 5.372 0.332 0.00 0.00 +0.054 A BRANCH 41 44 ATOM 44 C LIG 1 -5.491 7.088 1.534 0.00 0.00 +0.506 C ATOM 45 F LIG 1 -5.686 7.074 2.879 0.00 0.00 -0.149 F ATOM 46 F LIG 1 -6.676 6.787 0.943 0.00 0.00 -0.149 F ATOM 47 F LIG 1 -5.208 8.379 1.199 0.00 0.00 -0.149 F ENDBRANCH 41 44 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 48 ATOM 48 C LIG 1 -3.071 -1.318 -2.748 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -1.927 -1.137 -3.741 0.00 0.00 +0.025 C ENDBRANCH 5 48 TORSDOF 9