REMARK Name = BDB005174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.688 -1.419 0.165 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.293 -0.481 -1.015 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.361 0.566 -1.282 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.810 0.442 -2.600 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.775 1.262 -3.142 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -4.301 2.241 -2.307 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.879 2.384 -0.978 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -5.239 3.070 -2.786 0.00 0.00 -0.205 F ATOM 9 N LIG 1 -2.147 -0.594 -3.232 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.283 -0.889 -4.189 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.899 1.537 -0.451 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.226 -1.202 -2.389 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.491 -2.122 -2.708 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.127 0.035 -0.657 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.279 -0.342 0.825 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.451 -1.627 0.947 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.123 -2.355 0.505 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.485 1.447 -1.097 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.400 2.573 -0.265 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.015 2.439 1.010 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.745 3.844 -0.730 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.629 5.206 0.316 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.189 4.019 -2.040 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.280 2.917 -2.884 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.931 1.646 -2.420 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.762 -0.528 1.167 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.343 0.569 1.770 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.742 1.345 2.032 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.396 -1.530 0.846 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.788 0.641 2.028 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.313 2.061 2.326 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.535 1.754 1.416 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.771 1.255 2.153 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.668 0.647 0.760 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 5.907 2.834 0.532 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 6.440 2.417 -0.168 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.392 -2.737 -0.221 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -3.785 -4.760 0.260 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.103 -3.539 0.911 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.192 -2.691 1.592 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.123 -4.050 1.978 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6