REMARK Name = BDB058730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.043 -1.331 0.176 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.444 -1.737 0.624 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.461 -2.307 -0.222 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.569 -2.580 0.576 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.744 -3.157 0.079 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.784 -3.458 -1.286 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.700 -3.195 -2.117 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -8.209 -4.167 -1.948 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.254 -2.180 1.848 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -5.877 -2.245 2.644 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.535 -2.620 -1.597 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.002 -1.607 1.898 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -3.523 -1.029 3.124 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -4.022 -1.151 4.231 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -2.441 -0.244 2.939 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.249 0.061 3.853 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.144 1.128 0.333 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.155 0.898 1.324 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.187 0.052 -0.543 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.367 0.175 -1.752 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -1.362 3.017 -1.074 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.384 2.530 -0.035 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.222 3.385 1.235 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.812 2.714 -0.569 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.396 -2.442 -0.553 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.285 -3.679 0.065 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -0.550 -4.597 -0.279 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.440 -2.148 -1.623 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.783 -1.397 -1.139 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.008 -0.074 -1.535 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.126 0.624 -1.073 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.050 0.007 -0.229 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.838 -1.312 0.168 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.715 -2.010 -0.290 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.096 0.797 0.160 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.271 0.115 0.587 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 6.402 1.121 0.678 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.832 1.877 -0.439 0.00 0.00 +0.061 A ATOM 39 C LIG 1 7.885 2.799 -0.272 0.00 0.00 +0.013 A ATOM 40 C LIG 1 8.514 2.961 0.962 0.00 0.00 +0.001 A ATOM 41 C LIG 1 8.099 2.208 2.053 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.052 1.297 1.914 0.00 0.00 +0.007 A BRANCH 38 43 ATOM 43 C LIG 1 6.185 1.754 -1.805 0.00 0.00 +0.418 C ATOM 44 F LIG 1 5.901 0.470 -2.158 0.00 0.00 -0.166 F ATOM 45 F LIG 1 5.023 2.453 -1.912 0.00 0.00 -0.166 F ATOM 46 F LIG 1 6.983 2.227 -2.809 0.00 0.00 -0.166 F ENDBRANCH 38 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12