REMARK Name = BDB004714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 -2.872 2.491 0.00 0.00 +0.064 A ATOM 2 C LIG 1 0.321 -2.576 2.126 0.00 0.00 +0.088 A ATOM 3 C LIG 1 0.516 -1.573 1.160 0.00 0.00 +0.043 A ATOM 4 C LIG 1 1.853 -1.295 0.801 0.00 0.00 +0.130 A ATOM 5 N LIG 1 2.892 -1.928 1.367 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.604 -2.858 2.274 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -0.598 -0.888 0.602 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -1.903 -1.195 0.967 0.00 0.00 +0.035 A ATOM 9 N LIG 1 1.378 -3.217 2.672 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -2.098 -2.189 1.916 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -0.364 -4.598 4.122 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.610 -4.411 3.901 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.598 -5.303 4.805 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -1.367 -3.915 3.502 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -2.537 -4.161 3.776 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 -3.047 -0.564 0.443 0.00 0.00 -0.285 N ATOM 17 H LIG 1 -3.937 -0.849 0.841 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.103 0.434 -0.519 0.00 0.00 +0.222 C ATOM 19 O LIG 1 -2.143 0.917 -1.115 0.00 0.00 -0.275 OA BRANCH 18 20 ATOM 20 C LIG 1 -4.523 0.877 -0.843 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 -5.153 1.524 0.354 0.00 0.00 -0.001 A ATOM 22 S LIG 1 -6.310 0.671 1.288 0.00 0.00 -0.101 S ATOM 23 C LIG 1 -6.504 1.985 2.363 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -5.709 3.055 2.019 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.930 2.791 0.856 0.00 0.00 +0.011 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 26 ATOM 26 N LIG 1 2.124 -0.291 -0.150 0.00 0.00 -0.324 N ATOM 27 H LIG 1 1.573 -0.453 -0.989 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.531 -0.094 -0.468 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 C LIG 1 3.651 1.008 -1.501 0.00 0.00 -0.030 A ATOM 30 C LIG 1 4.196 0.754 -2.769 0.00 0.00 +0.019 A ATOM 31 C LIG 1 4.314 1.775 -3.735 0.00 0.00 +0.073 A ATOM 32 C LIG 1 3.874 3.062 -3.407 0.00 0.00 +0.053 A ATOM 33 CL LIG 1 3.977 4.378 -4.520 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 3.329 3.325 -2.147 0.00 0.00 +0.021 A ATOM 35 C LIG 1 3.219 2.306 -1.201 0.00 0.00 +0.006 A BRANCH 31 36 ATOM 36 C LIG 1 4.905 1.468 -5.085 0.00 0.00 +0.419 C ATOM 37 F LIG 1 6.033 2.183 -5.351 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.272 0.159 -5.220 0.00 0.00 -0.166 F ATOM 39 F LIG 1 4.045 1.705 -6.114 0.00 0.00 -0.166 F ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 8