REMARK Name = BDB008691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.627 -1.241 1.081 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.406 -1.008 0.465 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.520 -0.742 1.449 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.208 -0.810 2.624 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.305 -0.595 3.841 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.619 -0.330 3.809 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.415 -0.268 2.717 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.877 -0.454 1.503 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.517 -1.099 2.388 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.151 -2.716 -0.277 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -2.889 -1.510 0.394 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -3.885 -0.526 0.421 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.105 -0.700 -0.256 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -5.326 -1.896 -0.951 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -4.352 -2.899 -0.964 0.00 0.00 +0.047 A BRANCH 13 16 ATOM 16 C LIG 1 -6.150 0.391 -0.214 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -7.183 0.189 -1.082 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -6.717 0.525 1.016 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.636 1.614 -0.527 0.00 0.00 -0.166 F ENDBRANCH 13 16 BRANCH 10 20 ATOM 20 O LIG 1 -2.243 -3.743 -0.349 0.00 0.00 -0.492 OA BRANCH 20 22 ATOM 21 C LIG 1 -2.128 -5.914 0.632 0.00 0.00 +0.048 C ATOM 22 C LIG 1 -2.115 -4.420 0.910 0.00 0.00 +0.226 C ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.280 0.002 5.117 0.00 0.00 +0.375 C ATOM 24 O LIG 1 3.373 0.513 5.285 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 1.528 -0.334 6.195 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 2.084 -0.071 6.958 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 2.739 -0.407 0.402 0.00 0.00 -0.324 N ATOM 28 H LIG 1 3.647 -0.650 0.798 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 2.874 0.946 -0.180 0.00 0.00 +0.072 C ATOM 30 C LIG 1 3.366 0.761 -1.620 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 3.802 1.853 0.655 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.307 1.496 0.805 0.00 0.00 +0.005 C ATOM 33 C LIG 1 5.640 2.616 -0.194 0.00 0.00 +0.001 C ATOM 34 C LIG 1 4.258 3.224 0.086 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 -0.171 -0.991 -0.972 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.393 0.361 -1.629 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.876 1.494 -0.956 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.035 2.712 -1.622 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.716 2.834 -2.980 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.255 1.702 -3.665 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.099 0.483 -2.998 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -0.838 4.160 -3.691 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -1.352 5.153 -2.913 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.639 4.099 -4.794 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.368 4.622 -4.131 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 12