REMARK Name = BDB030681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.778 -1.042 -0.279 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.107 0.106 0.206 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.758 0.318 -0.088 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.056 -0.614 -0.871 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.716 -1.752 -1.355 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.067 -1.960 -1.061 0.00 0.00 +0.027 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -7.359 -0.972 -1.999 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -6.517 -1.122 -0.724 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -6.862 -2.360 0.047 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -8.258 -2.329 0.501 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.921 -2.517 1.203 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.138 -3.838 1.958 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.427 -2.469 0.762 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -4.153 -1.202 0.051 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -5.017 -1.082 -1.145 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 1.315 -0.391 -1.165 0.00 0.00 -0.219 N ATOM 17 N LIG 1 1.978 0.706 -0.718 0.00 0.00 -0.060 NA ATOM 18 N LIG 1 3.232 0.648 -1.145 0.00 0.00 -0.124 NA ATOM 19 C LIG 1 3.380 -0.502 -1.873 0.00 0.00 +0.167 A ATOM 20 C LIG 1 2.177 -1.174 -1.896 0.00 0.00 +0.149 A BRANCH 19 21 ATOM 21 C LIG 1 4.631 -0.910 -2.493 0.00 0.00 +0.266 C ATOM 22 N LIG 1 5.653 -0.006 -2.314 0.00 0.00 -0.310 N ATOM 23 H LIG 1 5.467 0.806 -1.734 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.755 -1.968 -3.102 0.00 0.00 -0.268 OA BRANCH 22 25 ATOM 25 C LIG 1 7.008 -0.251 -2.753 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 7.794 -1.146 -1.794 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 7.932 -0.575 -0.375 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 8.546 0.759 -0.336 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 10.001 0.746 -0.601 0.00 0.00 +0.112 C ATOM 30 C LIG 1 10.862 0.906 0.663 0.00 0.00 +0.175 C ATOM 31 O LIG 1 10.595 2.119 1.380 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 9.241 2.571 1.234 0.00 0.00 +0.175 C ATOM 33 C LIG 1 8.259 1.423 0.956 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 4 16 BRANCH 2 34 ATOM 34 N LIG 1 -2.901 0.982 0.980 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.858 0.636 1.053 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.507 2.111 1.651 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -1.380 2.572 1.756 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.591 2.802 2.374 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -4.744 3.307 1.761 0.00 0.00 +0.071 A ATOM 40 C LIG 1 -5.705 3.929 2.577 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -5.458 4.035 3.935 0.00 0.00 +0.130 A ATOM 42 CL LIG 1 -6.593 4.777 4.981 0.00 0.00 -0.062 Cl ATOM 43 N LIG 1 -4.344 3.579 4.539 0.00 0.00 -0.243 NA ATOM 44 C LIG 1 -3.425 2.984 3.743 0.00 0.00 +0.126 A BRANCH 39 45 ATOM 45 C LIG 1 -4.967 3.205 0.281 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -5.347 1.952 -0.089 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.876 3.519 -0.462 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.961 4.028 -0.159 0.00 0.00 -0.166 F ENDBRANCH 39 45 ENDBRANCH 36 38 ENDBRANCH 2 34 TORSDOF 10