REMARK Name = BDB030401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.100 0.779 2.180 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.177 2.132 2.373 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.642 2.870 3.139 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.294 2.733 1.794 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.521 4.026 2.075 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.184 2.009 0.985 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.895 0.637 0.779 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.773 0.032 1.381 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.799 -0.199 -0.065 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -2.174 -1.197 -0.791 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -1.212 -1.045 -1.074 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -4.001 0.050 -0.088 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.987 -1.737 -1.822 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.287 -3.126 -1.575 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -2.002 -3.963 -1.544 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.099 -3.308 -0.287 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.143 -3.572 -2.768 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -3.292 2.601 0.338 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -4.053 1.932 0.147 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.576 3.900 -0.128 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -4.915 4.311 -0.307 0.00 0.00 +0.063 A ATOM 22 CL LIG 1 -6.224 3.221 0.007 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -5.234 5.602 -0.741 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -4.210 6.508 -1.001 0.00 0.00 +0.015 A ATOM 25 I LIG 1 -4.667 8.430 -1.645 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -2.881 6.131 -0.832 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -2.571 4.837 -0.398 0.00 0.00 +0.026 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 1.322 0.147 2.796 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 3.951 -0.413 0.084 0.00 0.00 +0.083 A ATOM 30 C LIG 1 2.808 -0.554 0.877 0.00 0.00 +0.149 A ATOM 31 F LIG 1 1.925 -1.524 0.584 0.00 0.00 -0.203 F ATOM 32 C LIG 1 2.561 0.305 1.952 0.00 0.00 -0.006 A ATOM 33 C LIG 1 3.486 1.326 2.216 0.00 0.00 +0.007 A ATOM 34 C LIG 1 4.637 1.462 1.434 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.877 0.586 0.374 0.00 0.00 +0.027 A BRANCH 29 36 ATOM 36 N LIG 1 4.221 -1.353 -0.964 0.00 0.00 -0.218 N ATOM 37 H LIG 1 3.371 -1.706 -1.413 0.00 0.00 +0.173 HD BRANCH 36 38 ATOM 38 S LIG 1 5.130 -2.718 -0.505 0.00 0.00 +0.043 S ATOM 39 O LIG 1 5.338 -2.717 0.925 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 4.501 -3.831 -1.183 0.00 0.00 -0.155 OA BRANCH 38 42 ATOM 41 C LIG 1 7.673 -3.495 -1.130 0.00 0.00 +0.030 C ATOM 42 C LIG 1 6.679 -2.369 -1.326 0.00 0.00 +0.185 C ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10