REMARK Name = BDB050839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 -0.004 -0.356 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -2.269 1.290 -0.113 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -1.650 2.335 0.562 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -2.293 3.182 1.189 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 -0.137 2.465 0.483 0.00 0.00 +0.096 C ATOM 6 C LIG 1 0.515 2.318 1.858 0.00 0.00 +0.009 C ATOM 7 C LIG 1 1.965 2.819 1.873 0.00 0.00 +0.004 C ATOM 8 C LIG 1 2.954 1.928 1.110 0.00 0.00 +0.027 C ATOM 9 C LIG 1 3.408 0.746 1.924 0.00 0.00 -0.031 C ATOM 10 C LIG 1 4.660 0.265 2.015 0.00 0.00 -0.031 C ATOM 11 C LIG 1 5.882 0.751 1.285 0.00 0.00 +0.027 C ATOM 12 C LIG 1 6.566 -0.326 0.430 0.00 0.00 +0.004 C ATOM 13 C LIG 1 5.645 -0.973 -0.615 0.00 0.00 +0.000 C ATOM 14 C LIG 1 5.136 -2.342 -0.155 0.00 0.00 +0.000 C ATOM 15 C LIG 1 4.036 -2.917 -1.049 0.00 0.00 +0.000 C ATOM 16 C LIG 1 2.692 -2.207 -0.859 0.00 0.00 +0.002 C ATOM 17 C LIG 1 1.558 -2.976 -1.544 0.00 0.00 +0.019 C ATOM 18 C LIG 1 0.193 -2.353 -1.264 0.00 0.00 +0.104 C ATOM 19 N LIG 1 -0.011 -1.121 -2.004 0.00 0.00 -0.313 N ATOM 20 H LIG 1 0.340 -1.079 -2.954 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -0.880 -0.094 -1.736 0.00 0.00 +0.238 C ATOM 22 O LIG 1 -0.987 0.783 -2.599 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 24 ATOM 23 CA LIG 1 -3.243 -2.059 -0.705 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -2.453 -1.190 0.057 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -2.573 -1.626 1.430 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.368 -2.767 1.449 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -3.678 -3.464 2.624 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -3.158 -2.969 3.821 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -2.364 -1.827 3.846 0.00 0.00 +0.021 A ATOM 30 CL LIG 1 -3.510 -3.790 5.294 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -2.065 -1.148 2.659 0.00 0.00 +0.012 A ATOM 32 N LIG 1 -3.739 -3.015 0.156 0.00 0.00 -0.349 N ATOM 33 H LIG 1 -4.333 -3.781 -0.140 0.00 0.00 +0.166 HD BRANCH 23 35 ATOM 34 O LIG 1 -4.115 -3.080 -2.663 0.00 0.00 -0.243 OA ATOM 35 C LIG 1 -3.589 -2.133 -2.100 0.00 0.00 +0.354 C BRANCH 35 36 ATOM 36 OXT LIG 1 -3.311 -0.999 -2.754 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -3.588 -1.165 -3.679 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 1 24 BRANCH 2 38 ATOM 38 C LIG 1 -3.711 1.411 -0.331 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.091 2.576 -1.224 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -3.797 2.557 -2.596 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -4.156 3.632 -3.408 0.00 0.00 +0.162 A ATOM 42 F LIG 1 -3.874 3.585 -4.718 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -4.806 4.735 -2.875 0.00 0.00 +0.193 A ATOM 44 F LIG 1 -5.154 5.761 -3.665 0.00 0.00 -0.199 F ATOM 45 C LIG 1 -5.097 4.766 -1.519 0.00 0.00 +0.162 A ATOM 46 F LIG 1 -5.726 5.824 -0.990 0.00 0.00 -0.202 F ATOM 47 C LIG 1 -4.747 3.698 -0.693 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 5