REMARK Name = BDB040878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.562 -1.087 -0.720 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.028 -0.525 0.475 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.224 0.058 1.434 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.046 0.198 2.573 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.295 -0.208 2.318 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.670 0.673 3.927 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.225 0.305 1.233 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.776 -0.696 0.202 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.325 -0.372 0.964 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.183 -0.997 -0.982 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.289 -1.264 -2.096 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.352 1.782 0.870 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.190 2.339 -0.303 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.024 3.696 -0.591 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.689 4.504 0.284 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.848 5.803 0.002 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.242 3.981 1.444 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.076 2.626 1.736 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.556 -0.172 0.280 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.762 -0.414 0.951 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.980 -0.188 0.307 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.000 0.302 -0.998 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.803 0.581 -1.657 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.581 0.356 -1.019 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.095 -0.348 -0.334 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.209 -0.474 -1.336 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.208 -0.297 0.471 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.160 -0.473 1.684 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.507 -0.041 -0.209 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.681 -0.506 0.400 0.00 0.00 +0.016 A ATOM 31 C LIG 1 6.929 -0.293 -0.203 0.00 0.00 -0.050 A ATOM 32 C LIG 1 8.184 -0.768 0.467 0.00 0.00 +0.044 C ATOM 33 C LIG 1 6.991 0.420 -1.405 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.825 0.899 -2.007 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.584 0.672 -1.411 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 36 C LIG 1 -2.342 -1.937 -1.623 0.00 0.00 +0.115 C BRANCH 36 38 ATOM 37 C LIG 1 -2.874 -4.302 -2.319 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.044 -3.424 -1.397 0.00 0.00 +0.016 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6