REMARK Name = BDB008409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.941 -0.929 1.092 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.562 -0.940 1.287 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.047 -1.290 2.527 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.315 -1.246 2.538 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.674 -0.857 1.332 0.00 0.00 +0.148 A ATOM 6 N LIG 1 -0.789 -1.637 3.587 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.101 -1.601 3.328 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.559 -0.667 0.530 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.693 -1.272 2.156 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.063 -0.692 0.904 0.00 0.00 +0.061 A ATOM 11 C LIG 1 3.644 0.569 0.763 0.00 0.00 +0.141 A ATOM 12 C LIG 1 4.955 0.675 0.314 0.00 0.00 +0.048 A ATOM 13 C LIG 1 5.704 -0.480 0.054 0.00 0.00 +0.027 A ATOM 14 C LIG 1 5.175 -1.772 0.214 0.00 0.00 +0.030 A ATOM 15 C LIG 1 3.841 -1.840 0.655 0.00 0.00 +0.038 A BRANCH 14 16 ATOM 16 N LIG 1 5.937 -2.915 -0.023 0.00 0.00 -0.336 N ATOM 17 C LIG 1 7.245 -2.808 -0.664 0.00 0.00 +0.129 C ATOM 18 C LIG 1 5.299 -4.228 -0.060 0.00 0.00 +0.129 C ENDBRANCH 14 16 BRANCH 11 19 ATOM 19 O LIG 1 2.892 1.685 1.001 0.00 0.00 -0.405 OA BRANCH 19 20 ATOM 20 C LIG 1 3.357 2.411 2.138 0.00 0.00 +0.575 C ATOM 21 F LIG 1 2.382 3.262 2.525 0.00 0.00 -0.133 F ATOM 22 F LIG 1 3.653 1.603 3.174 0.00 0.00 -0.133 F ATOM 23 F LIG 1 4.445 3.145 1.813 0.00 0.00 -0.133 F ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 5 10 BRANCH 1 24 ATOM 24 N LIG 1 -2.554 -0.576 -0.087 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.010 -0.459 -0.924 0.00 0.00 +0.148 HD BRANCH 24 27 ATOM 26 C LIG 1 -4.357 -2.107 -0.674 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -4.001 -0.680 -0.249 0.00 0.00 +0.072 C BRANCH 27 28 ATOM 28 C LIG 1 -4.453 0.308 -1.340 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.976 0.603 -1.436 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.740 1.844 -0.556 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.273 1.819 -1.016 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 7 32 ATOM 32 C LIG 1 -3.006 -1.966 4.475 0.00 0.00 +0.375 C ATOM 33 O LIG 1 -2.670 -2.303 5.599 0.00 0.00 -0.242 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.324 -1.889 4.165 0.00 0.00 -0.475 OA ATOM 35 H LIG 1 -4.772 -2.120 5.004 0.00 0.00 +0.296 HD ENDBRANCH 32 34 ENDBRANCH 7 32 BRANCH 8 36 ATOM 36 C LIG 1 0.601 -0.373 -0.898 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 0.076 0.989 -1.300 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -0.058 2.067 -0.410 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -0.532 3.306 -0.853 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.873 3.502 -2.197 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.744 2.428 -3.088 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -0.267 1.191 -2.648 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -1.406 4.831 -2.674 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -2.762 4.827 -2.801 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.918 5.187 -3.894 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.109 5.864 -1.840 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 12