REMARK Name = BDB041727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.856 2.014 -0.961 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.516 1.963 -1.369 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.163 0.797 -1.653 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.300 1.216 -2.368 0.00 0.00 +0.141 A ATOM 5 N LIG 1 1.368 2.545 -2.475 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.393 -0.550 -1.339 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.519 -0.407 -0.286 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.373 2.997 -1.657 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.457 0.781 -0.643 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.686 0.637 -0.585 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.792 -1.389 -0.892 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.518 -1.077 0.271 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.620 -1.842 0.675 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.004 -2.940 -0.103 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.291 -3.268 -1.256 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.194 -2.499 -1.649 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.404 -1.432 1.896 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.406 -0.448 1.540 0.00 0.00 -0.310 N ATOM 19 H LIG 1 5.126 -0.753 0.894 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.115 0.907 1.522 0.00 0.00 +0.231 C ATOM 21 O LIG 1 3.092 1.382 2.019 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 5.207 1.800 0.925 0.00 0.00 +0.163 C ATOM 23 CL LIG 1 5.834 1.058 -0.584 0.00 0.00 -0.112 Cl ATOM 24 C LIG 1 6.343 1.990 1.914 0.00 0.00 +0.034 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 0.451 4.312 -1.124 0.00 0.00 +0.067 A ATOM 26 C LIG 1 1.173 5.295 -1.817 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.272 6.587 -1.296 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.674 6.896 -0.074 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.014 5.912 0.636 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.122 4.619 0.118 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 -2.371 -1.607 -0.200 0.00 0.00 -0.299 N ATOM 32 H LIG 1 -3.337 -1.460 -0.484 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.102 -2.625 0.686 0.00 0.00 +0.245 C ATOM 34 O LIG 1 -1.117 -2.638 1.416 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.097 -3.738 0.760 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -3.053 -4.592 1.873 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -3.951 -5.666 1.997 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -4.886 -5.885 0.975 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -4.930 -5.045 -0.138 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.038 -3.975 -0.249 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 -3.884 -6.578 3.199 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -5.029 -7.293 3.393 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.667 -5.907 4.363 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.884 -7.497 3.101 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -3.264 3.042 -2.728 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.756 3.124 -1.294 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9