REMARK Name = BDB037294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.249 -1.041 -1.932 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.056 -1.638 -1.452 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.382 -1.684 -1.834 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.221 -1.212 -0.637 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.843 -2.023 0.640 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.495 -2.435 0.819 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.681 -2.177 1.536 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.414 -2.163 -0.221 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.800 -2.273 -0.266 0.00 0.00 -0.218 N ATOM 10 N LIG 1 2.303 -1.390 -1.167 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.591 -1.127 -3.226 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.227 0.099 -3.481 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.412 0.554 -4.791 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.971 -0.215 -5.858 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.148 0.224 -7.111 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.350 -1.436 -5.643 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.166 -1.892 -4.336 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 2.689 -3.175 0.373 0.00 0.00 +0.067 A ATOM 19 C LIG 1 4.029 -2.808 0.561 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.916 -3.693 1.176 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.477 -4.952 1.583 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.155 -5.334 1.362 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.264 -4.453 0.746 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.114 0.215 -0.298 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.191 0.597 -0.099 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.226 0.886 0.173 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.356 0.410 0.190 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.013 2.259 0.690 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.770 2.682 1.791 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -3.623 3.981 2.303 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -2.722 4.857 1.675 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -1.984 4.442 0.564 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.127 3.144 0.071 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -4.449 4.445 3.477 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.584 5.089 3.092 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.778 5.320 4.281 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.849 3.430 4.293 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.124 -2.776 2.196 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.644 -4.133 2.655 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.488 -0.050 -3.040 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 1.648 2.055 -1.831 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.288 1.020 -2.471 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.118 0.671 -2.008 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 0.493 2.400 -2.050 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 3.729 3.018 -0.961 0.00 0.00 +0.019 C ATOM 46 C LIG 1 2.450 2.671 -0.735 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 1.717 2.919 0.559 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 1.127 1.696 1.140 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 2.152 0.880 1.832 0.00 0.00 +0.086 C ATOM 50 C LIG 1 1.792 1.564 3.157 0.00 0.00 +0.031 C ATOM 51 C LIG 1 0.501 1.999 2.451 0.00 0.00 +0.086 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11