REMARK Name = BDB003445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.249 0.488 0.397 0.00 0.00 -0.323 N ATOM 2 C LIG 1 -1.358 -0.246 0.013 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -1.216 -1.460 0.675 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -2.160 -2.481 0.486 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -3.251 -2.250 -0.362 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.387 -1.014 -1.006 0.00 0.00 +0.011 A ATOM 7 N LIG 1 -0.109 -1.456 1.474 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 -2.448 0.011 -0.830 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.438 -0.258 1.344 0.00 0.00 +0.135 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.229 -3.296 -0.572 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -5.575 -3.188 -0.296 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -6.446 -2.127 0.245 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -6.189 -4.362 -0.605 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -5.256 -5.266 -1.076 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -4.081 -4.625 -1.051 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -2.850 -5.315 -1.501 0.00 0.00 +0.070 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 1.645 0.204 2.146 0.00 0.00 +0.178 C ATOM 18 N LIG 1 2.930 -0.462 1.799 0.00 0.00 -0.306 N ATOM 19 C LIG 1 3.268 -1.612 2.656 0.00 0.00 +0.226 C ATOM 20 C LIG 1 3.366 -1.161 4.115 0.00 0.00 +0.325 C ATOM 21 O LIG 1 4.160 -1.644 4.916 0.00 0.00 -0.249 OA ATOM 22 O LIG 1 2.494 -0.176 4.482 0.00 0.00 -0.461 OA ATOM 23 C LIG 1 1.327 -0.037 3.652 0.00 0.00 +0.262 C BRANCH 18 24 ATOM 24 C LIG 1 3.302 -0.479 0.460 0.00 0.00 +0.034 A ATOM 25 C LIG 1 3.650 0.723 -0.175 0.00 0.00 +0.064 A ATOM 26 C LIG 1 4.035 0.737 -1.513 0.00 0.00 +0.160 A ATOM 27 F LIG 1 4.359 1.903 -2.090 0.00 0.00 -0.202 F ATOM 28 C LIG 1 4.074 -0.440 -2.244 0.00 0.00 +0.159 A ATOM 29 F LIG 1 4.432 -0.423 -3.535 0.00 0.00 -0.202 F ATOM 30 C LIG 1 3.735 -1.644 -1.644 0.00 0.00 +0.043 A ATOM 31 C LIG 1 3.355 -1.661 -0.297 0.00 0.00 +0.026 A ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 35 ATOM 32 C LIG 1 0.648 4.360 -1.149 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -0.703 4.198 -0.446 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -0.775 2.926 0.410 0.00 0.00 +0.027 C ATOM 35 C LIG 1 0.133 1.802 -0.114 0.00 0.00 +0.089 C ATOM 36 C LIG 1 0.286 1.859 -1.641 0.00 0.00 +0.027 C ATOM 37 C LIG 1 0.897 3.188 -2.112 0.00 0.00 +0.033 C BRANCH 32 39 ATOM 38 C LIG 1 2.837 5.077 -0.527 0.00 0.00 +0.194 C ATOM 39 O LIG 1 1.654 4.391 -0.128 0.00 0.00 -0.380 OA ENDBRANCH 32 39 ENDBRANCH 1 35 TORSDOF 5