REMARK Name = BDB022501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.313 -1.316 -0.347 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.934 0.042 -0.256 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.417 0.402 -0.259 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.429 -0.571 -0.358 0.00 0.00 -0.012 A ATOM 5 C LIG 1 1.038 -1.917 -0.449 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.311 -2.287 -0.439 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.898 -4.102 0.382 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.569 -3.993 -0.214 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.558 -2.961 -1.275 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.156 -2.364 -1.524 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.695 -1.635 -0.316 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.106 -2.261 0.970 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.526 -3.740 0.804 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.852 -0.184 -0.370 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.820 -0.827 0.411 0.00 0.00 +0.224 A ATOM 16 F LIG 1 3.443 -1.833 1.220 0.00 0.00 -0.183 F ATOM 17 N LIG 1 5.138 -0.520 0.434 0.00 0.00 -0.184 NA ATOM 18 C LIG 1 5.528 0.494 -0.359 0.00 0.00 +0.217 A ATOM 19 C LIG 1 4.667 1.208 -1.175 0.00 0.00 +0.068 A ATOM 20 C LIG 1 3.317 0.863 -1.178 0.00 0.00 +0.018 A BRANCH 18 21 ATOM 21 O LIG 1 6.854 0.873 -0.397 0.00 0.00 -0.476 OA BRANCH 21 22 ATOM 22 C LIG 1 7.685 0.113 0.482 0.00 0.00 +0.234 C BRANCH 22 23 ATOM 23 C LIG 1 9.112 0.582 0.401 0.00 0.00 +0.027 C ATOM 24 C LIG 1 9.463 2.037 0.209 0.00 0.00 +0.007 C ATOM 25 C LIG 1 9.725 1.048 -0.897 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 BRANCH 2 26 ATOM 26 N LIG 1 -1.998 0.963 -0.157 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.900 0.488 -0.145 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.938 2.331 -0.122 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -0.946 3.042 -0.216 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.288 2.956 -0.013 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -4.138 2.858 1.169 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -5.338 3.473 1.167 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -5.796 4.238 -0.019 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -6.892 4.783 -0.036 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -4.917 4.288 -1.071 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -5.220 4.827 -1.875 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -3.690 3.672 -1.075 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -3.636 2.110 2.365 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -3.600 0.774 2.133 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.392 2.492 2.739 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.436 2.283 3.451 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 8