REMARK Name = BDB029206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.142 1.740 1.261 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.493 0.538 1.812 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.681 0.138 1.238 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.229 -1.146 1.632 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.441 -1.812 2.580 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.271 -1.262 3.083 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.886 -3.119 3.035 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.266 -1.609 1.164 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 5.106 1.168 0.353 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.757 -0.115 2.743 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 4.120 2.142 0.388 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 6.290 1.293 -0.480 0.00 0.00 -0.012 A ATOM 13 C LIG 1 6.739 0.212 -1.245 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.896 0.322 -2.034 0.00 0.00 +0.081 A ATOM 15 C LIG 1 8.568 1.549 -2.105 0.00 0.00 +0.164 A ATOM 16 C LIG 1 8.116 2.622 -1.344 0.00 0.00 +0.166 A ATOM 17 F LIG 1 8.754 3.801 -1.386 0.00 0.00 -0.202 F ATOM 18 C LIG 1 6.997 2.499 -0.529 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 8.414 -0.841 -2.793 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.235 -0.683 -3.690 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.995 -2.091 -2.436 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.492 -2.861 -2.862 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.576 -2.276 -1.530 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 9.669 1.751 -2.898 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 9.816 0.939 -3.434 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.942 2.485 1.568 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.157 0.869 1.808 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.694 0.637 2.643 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.705 1.829 0.983 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.259 2.179 -0.107 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 -2.973 -0.569 0.320 0.00 0.00 +0.126 A ATOM 32 N LIG 1 -3.430 -1.304 1.349 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 -2.701 -1.337 2.483 0.00 0.00 +0.235 A ATOM 34 F LIG 1 -3.205 -2.070 3.492 0.00 0.00 -0.182 F ATOM 35 C LIG 1 -1.504 -0.666 2.667 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -0.661 -0.773 4.173 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 -1.035 0.127 1.619 0.00 0.00 +0.060 A ATOM 38 C LIG 1 -1.777 0.154 0.437 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 -4.448 -2.952 -0.757 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -4.762 -1.507 -1.151 0.00 0.00 +0.086 C ATOM 41 N LIG 1 -3.680 -0.523 -0.891 0.00 0.00 -0.310 N ATOM 42 C LIG 1 -4.058 0.873 -1.243 0.00 0.00 +0.122 C ATOM 43 C LIG 1 -5.488 0.987 -1.822 0.00 0.00 +0.103 C ATOM 44 N LIG 1 -6.502 0.366 -0.956 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 -6.124 -1.022 -0.588 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 -7.840 0.469 -1.538 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -8.893 0.173 -0.505 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -9.289 1.224 0.506 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -10.246 0.833 -0.584 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9