REMARK Name = BDB020047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.659 -1.156 0.717 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.492 -1.734 0.196 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.772 -1.296 0.609 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.871 -0.290 1.575 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.281 0.308 2.107 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.539 -0.126 1.664 0.00 0.00 +0.013 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.561 -0.536 -2.349 0.00 0.00 +0.047 C ATOM 8 C LIG 1 -4.881 -1.295 -1.252 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -5.512 -2.381 -0.650 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -6.729 -2.761 -1.067 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.906 -3.088 0.383 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -3.639 -2.712 0.855 0.00 0.00 -0.040 A ATOM 13 C LIG 1 -3.006 -3.506 1.967 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -2.983 -1.606 0.269 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -3.621 -0.909 -0.778 0.00 0.00 +0.015 A ENDBRANCH 1 14 BRANCH 3 16 ATOM 16 C LIG 1 1.976 -1.926 -0.001 0.00 0.00 +0.244 C ATOM 17 N LIG 1 3.130 -1.171 -0.003 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.081 -0.192 0.247 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 1.901 -3.045 -0.496 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 4.326 -1.620 -0.675 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 4.446 -0.980 -2.036 0.00 0.00 -0.029 A ATOM 22 C LIG 1 3.698 -1.474 -3.116 0.00 0.00 +0.026 A ATOM 23 C LIG 1 3.780 -0.872 -4.377 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 2.826 -1.541 -5.653 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 4.613 0.235 -4.565 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 4.766 1.033 -6.090 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.357 0.736 -3.492 0.00 0.00 +0.022 A ATOM 28 C LIG 1 5.272 0.134 -2.234 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -0.149 1.435 3.104 0.00 0.00 +0.141 C BRANCH 29 30 ATOM 30 N LIG 1 0.083 2.682 2.414 0.00 0.00 -0.315 N ATOM 31 C LIG 1 1.307 3.218 2.131 0.00 0.00 +0.089 C ATOM 32 N LIG 1 2.457 2.662 2.285 0.00 0.00 -0.289 NA ATOM 33 H LIG 1 3.197 3.316 2.010 0.00 0.00 +0.188 HD ATOM 34 C LIG 1 1.141 4.628 1.616 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -0.347 4.646 1.260 0.00 0.00 +0.026 C ATOM 36 C LIG 1 -0.991 3.630 2.207 0.00 0.00 +0.107 C ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6