REMARK Name = BDB041845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.818 -0.788 1.404 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.703 0.244 0.268 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.797 0.086 -0.819 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.257 1.089 -1.381 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.140 -1.208 -1.229 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.917 -2.246 -0.321 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.327 -3.580 -0.363 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.579 -4.325 0.496 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.041 -3.429 1.319 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.235 -2.111 0.869 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.840 -1.620 2.264 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.338 -1.383 1.533 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.535 -1.029 2.178 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.529 -0.912 3.578 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.359 -1.136 4.312 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.821 -1.485 3.660 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.117 -1.947 1.538 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.274 -0.398 0.011 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.857 -0.738 1.263 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.880 -0.019 1.985 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.091 -1.049 -1.004 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.289 1.995 -0.284 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.004 0.892 -0.013 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.479 0.809 0.307 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.737 1.597 1.606 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.353 1.279 -0.792 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 6.107 0.526 -2.058 0.00 0.00 +0.116 C ATOM 28 C LIG 1 7.280 0.683 -3.044 0.00 0.00 +0.135 C ATOM 29 O LIG 1 8.479 0.001 -2.493 0.00 0.00 -0.371 OA ATOM 30 C LIG 1 8.670 1.249 -1.713 0.00 0.00 +0.135 C ATOM 31 C LIG 1 8.056 2.014 -2.913 0.00 0.00 +0.065 C ATOM 32 C LIG 1 7.792 1.187 -0.448 0.00 0.00 +0.116 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -5.460 -4.190 -0.975 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -6.615 -3.451 -1.264 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -7.722 -4.079 -1.846 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.691 -5.444 -2.123 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.554 -6.190 -1.800 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.447 -5.572 -1.214 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -2.802 1.631 0.756 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.560 2.167 0.346 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -1.678 2.361 1.111 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -0.550 1.877 1.116 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -1.951 3.777 1.450 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -0.953 4.655 1.671 0.00 0.00 -0.160 NA ATOM 45 N LIG 1 -1.573 5.831 1.959 0.00 0.00 -0.178 N ATOM 46 C LIG 1 -2.940 5.724 1.929 0.00 0.00 +0.118 A ATOM 47 C LIG 1 -3.217 4.416 1.606 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -0.812 7.045 2.293 0.00 0.00 +0.506 C ATOM 49 F LIG 1 -0.231 6.950 3.521 0.00 0.00 -0.149 F ATOM 50 F LIG 1 0.172 7.322 1.390 0.00 0.00 -0.149 F ATOM 51 F LIG 1 -1.623 8.134 2.327 0.00 0.00 -0.149 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -4.611 -1.368 -2.603 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -3.551 -0.992 -3.626 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11