REMARK Name = BDB037753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.779 -1.012 0.450 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.437 -1.189 0.227 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.620 -2.317 0.380 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.774 -2.115 0.274 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.284 -0.649 0.266 0.00 0.00 +0.167 C ATOM 6 C LIG 1 0.430 0.224 -0.689 0.00 0.00 +0.057 C ATOM 7 O LIG 1 1.585 -3.050 0.268 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.989 0.031 -0.249 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.092 0.927 -0.182 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.177 0.261 0.247 0.00 0.00 -0.165 NA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.716 -0.649 -0.031 0.00 0.00 -0.299 N ATOM 12 H LIG 1 3.133 -1.563 -0.177 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 3.509 0.429 0.280 0.00 0.00 +0.245 C ATOM 14 O LIG 1 3.067 1.464 0.766 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 4.969 0.279 0.029 0.00 0.00 +0.037 A ATOM 16 C LIG 1 5.856 1.082 0.759 0.00 0.00 +0.025 A ATOM 17 C LIG 1 7.243 0.985 0.561 0.00 0.00 +0.056 A ATOM 18 C LIG 1 7.728 0.083 -0.399 0.00 0.00 +0.012 A ATOM 19 C LIG 1 6.848 -0.708 -1.139 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.471 -0.610 -0.930 0.00 0.00 +0.013 A BRANCH 17 21 ATOM 21 C LIG 1 8.188 1.866 1.341 0.00 0.00 +0.417 C ATOM 22 F LIG 1 7.768 2.103 2.615 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.438 1.336 1.457 0.00 0.00 -0.166 F ATOM 24 F LIG 1 8.353 3.087 0.764 0.00 0.00 -0.166 F ENDBRANCH 17 21 ENDBRANCH 13 15 ENDBRANCH 5 11 BRANCH 9 25 ATOM 25 C LIG 1 -2.120 2.362 -0.561 0.00 0.00 +0.268 C ATOM 26 N LIG 1 -3.181 3.188 -0.146 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -3.314 4.483 -0.801 0.00 0.00 +0.133 C ATOM 28 O LIG 1 -1.212 2.832 -1.247 0.00 0.00 -0.268 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.146 2.845 0.923 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -4.457 4.034 1.844 0.00 0.00 +0.044 C BRANCH 29 31 ATOM 31 C LIG 1 -5.414 2.308 0.369 0.00 0.00 +0.085 C ATOM 32 N LIG 1 -6.429 1.921 -0.044 0.00 0.00 -0.195 NA ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 9 25 BRANCH 6 33 ATOM 33 C LIG 1 0.648 -0.177 -2.146 0.00 0.00 -0.001 C ATOM 34 C LIG 1 0.375 0.786 -3.275 0.00 0.00 +0.004 C ATOM 35 C LIG 1 1.789 0.410 -2.943 0.00 0.00 +0.004 C ENDBRANCH 6 33 BRANCH 3 36 ATOM 36 C LIG 1 -1.061 -3.690 0.593 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -0.959 -4.106 2.053 0.00 0.00 +0.025 C ENDBRANCH 3 36 BRANCH 1 38 ATOM 38 C LIG 1 -3.801 -1.931 0.918 0.00 0.00 +0.145 C BRANCH 38 40 ATOM 39 C LIG 1 -5.612 -3.552 0.271 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -4.594 -2.543 -0.234 0.00 0.00 +0.020 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10