REMARK Name = BDB037296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.177 -0.525 -0.095 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.202 -0.833 -0.076 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.412 0.022 -0.194 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -2.651 -0.869 -0.438 0.00 0.00 +0.095 C ATOM 5 C LIG 1 -2.647 -2.139 0.434 0.00 0.00 +0.225 C ATOM 6 N LIG 1 -1.442 -2.866 0.519 0.00 0.00 -0.256 N ATOM 7 O LIG 1 -3.685 -2.533 0.972 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 -0.270 -2.189 0.155 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.030 -2.662 0.007 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.921 -1.630 0.088 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.444 0.911 1.041 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -1.532 0.407 2.351 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.578 1.271 3.447 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.540 2.644 3.243 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.587 3.469 4.297 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.458 3.171 1.963 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.412 2.309 0.866 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.504 -3.950 -0.367 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.679 -4.851 -1.053 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.178 -6.096 -1.446 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.502 -6.438 -1.175 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.336 -5.533 -0.519 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.844 -4.287 -0.125 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 6 24 ATOM 24 C LIG 1 -1.454 -4.067 1.364 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -1.337 -3.733 2.846 0.00 0.00 +0.025 C ENDBRANCH 6 24 BRANCH 1 26 ATOM 26 C LIG 1 1.818 0.821 -0.233 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 3.958 1.741 -1.005 0.00 0.00 +0.218 C ATOM 28 N LIG 1 3.163 0.656 -0.736 0.00 0.00 -0.309 N ATOM 29 H LIG 1 3.566 -0.265 -0.599 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.550 2.898 -0.930 0.00 0.00 -0.275 OA BRANCH 27 31 ATOM 31 C LIG 1 5.391 1.393 -1.383 0.00 0.00 +0.137 C BRANCH 31 33 ATOM 32 C LIG 1 6.175 2.202 0.899 0.00 0.00 +0.020 C ATOM 33 C LIG 1 6.421 1.688 -0.320 0.00 0.00 +0.038 C BRANCH 33 34 ATOM 34 C LIG 1 7.811 1.339 -0.747 0.00 0.00 +0.335 C ATOM 35 O LIG 1 8.063 0.824 -1.826 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.728 1.662 0.200 0.00 0.00 -0.465 OA ATOM 37 C LIG 1 10.074 1.358 -0.165 0.00 0.00 +0.280 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 31 ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 4 38 ATOM 38 C LIG 1 -3.994 -0.129 -0.291 0.00 0.00 +0.093 C BRANCH 38 39 ATOM 39 C LIG 1 -4.151 1.020 -1.268 0.00 0.00 +0.164 C ATOM 40 O LIG 1 -3.383 1.177 -2.214 0.00 0.00 -0.292 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.277 1.984 -1.075 0.00 0.00 +0.018 A ATOM 42 C LIG 1 -5.315 3.133 -1.879 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -6.345 4.079 -1.740 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -7.350 3.848 -0.791 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -7.321 2.705 0.009 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -6.289 1.774 -0.132 0.00 0.00 +0.011 A BRANCH 43 47 ATOM 47 C LIG 1 -6.382 5.300 -2.627 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -5.146 5.810 -2.880 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.938 5.038 -3.841 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.106 6.325 -2.097 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 13