REMARK Name = BDB007409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -1.190 -0.066 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.083 -1.614 0.603 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.133 -0.586 0.066 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.368 -1.151 -0.611 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.485 -0.921 0.195 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.758 -1.334 -0.143 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.905 -2.004 -1.358 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.794 -2.230 -2.189 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -3.943 -2.864 -3.362 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.473 -2.539 -1.833 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -3.115 -0.202 1.317 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -3.737 0.137 2.034 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.516 -1.801 -1.826 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.763 0.105 1.305 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.196 0.784 2.143 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -0.324 0.380 -0.833 0.00 0.00 +0.075 C ATOM 17 N LIG 1 1.078 0.257 -0.384 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 1.201 0.797 0.483 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.465 -3.085 0.502 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.135 -3.897 -0.595 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.544 -5.232 -0.636 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.139 -6.202 -2.001 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.284 -5.782 0.409 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.619 -4.991 1.506 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.214 -3.655 1.550 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 2.522 -2.242 1.729 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.467 -1.397 0.842 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.522 -0.568 0.509 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.264 0.232 -0.071 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.687 -0.421 1.352 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.526 0.708 2.375 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.453 2.118 1.776 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 3.341 2.228 0.879 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.506 3.031 0.345 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.729 2.530 1.036 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.573 3.866 0.553 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.673 4.463 1.316 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -0.715 1.866 -0.883 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -2.104 2.120 -1.473 0.00 0.00 +0.076 C BRANCH 39 40 ATOM 40 C LIG 1 -2.328 3.569 -1.709 0.00 0.00 +0.105 A ATOM 41 O LIG 1 -2.131 4.013 -2.982 0.00 0.00 -0.468 OA ATOM 42 C LIG 1 -2.378 5.347 -2.979 0.00 0.00 +0.195 A ATOM 43 C LIG 1 -2.734 5.768 -1.720 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -2.701 4.618 -0.894 0.00 0.00 +0.044 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 11