REMARK Name = BDB030945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.593 -0.639 -0.336 0.00 0.00 +0.081 A ATOM 2 C LIG 1 4.804 0.754 -0.264 0.00 0.00 +0.175 A ATOM 3 C LIG 1 3.732 1.584 0.105 0.00 0.00 +0.092 A ATOM 4 C LIG 1 2.453 1.077 0.344 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.613 2.180 0.695 0.00 0.00 +0.026 A ATOM 6 C LIG 1 2.390 3.320 0.636 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.245 -0.310 0.215 0.00 0.00 +0.013 A ATOM 8 N LIG 1 3.666 2.945 0.305 0.00 0.00 -0.357 N ATOM 9 H LIG 1 4.443 3.581 0.179 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.317 -1.154 -0.115 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.194 2.184 1.007 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.310 2.624 2.210 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.679 2.547 2.313 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.483 2.075 1.341 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -1.900 1.670 0.208 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -0.581 1.695 0.013 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.515 3.141 3.328 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.020 4.383 3.090 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.574 2.349 3.646 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.194 3.265 4.490 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -2.655 1.178 -0.839 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.021 0.682 -1.458 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.879 0.464 -0.488 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -3.584 -0.863 0.263 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -4.493 -1.978 -0.037 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.444 -2.668 0.712 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 -5.881 -1.579 -0.294 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -6.656 -2.859 -0.662 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -6.534 -0.991 0.973 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -5.958 -0.587 -1.484 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -4.654 0.166 -1.771 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 5.776 -2.802 -0.766 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.709 -1.446 -0.631 0.00 0.00 -0.248 N ATOM 34 H LIG 1 6.601 -0.982 -0.734 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 4.870 -3.615 -0.674 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 7.290 -4.533 -1.202 0.00 0.00 +0.282 C ATOM 37 O LIG 1 7.069 -3.132 -1.032 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 O LIG 1 6.081 1.235 -0.471 0.00 0.00 -0.402 OA BRANCH 38 39 ATOM 39 C LIG 1 6.166 1.964 -1.690 0.00 0.00 +0.575 C ATOM 40 F LIG 1 5.518 1.350 -2.700 0.00 0.00 -0.133 F ATOM 41 F LIG 1 5.678 3.213 -1.524 0.00 0.00 -0.133 F ATOM 42 F LIG 1 7.471 2.069 -2.029 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8