REMARK Name = BDB022556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.544 1.013 -0.509 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.528 -0.401 -0.473 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.322 -1.095 -0.594 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.894 -0.405 -0.748 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.868 0.999 -0.779 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.335 1.700 -0.664 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.431 4.771 -0.564 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.088 4.384 -0.143 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.239 3.993 -1.289 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.167 2.476 -1.580 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.792 1.678 -0.384 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.897 2.416 0.900 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.152 3.314 0.881 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.165 -1.135 -0.869 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.394 -2.048 -1.907 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.449 -2.265 -2.836 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.596 -2.741 -2.020 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.606 -2.530 -1.083 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.421 -1.621 -0.032 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.197 -0.935 0.067 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.508 -1.409 1.005 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.808 -1.063 0.410 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 7.901 -1.227 1.386 0.00 0.00 +0.100 C ATOM 24 C LIG 1 7.925 -0.173 2.522 0.00 0.00 +0.096 C ATOM 25 N LIG 1 7.402 1.158 2.160 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 6.403 1.170 2.362 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.561 1.373 0.714 0.00 0.00 +0.096 C ATOM 28 C LIG 1 6.833 0.309 -0.148 0.00 0.00 +0.100 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 29 ATOM 29 N LIG 1 -2.789 -1.017 -0.324 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.536 -0.325 -0.278 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -3.079 -2.355 -0.271 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.300 -3.297 -0.325 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.545 -2.619 -0.189 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.375 -2.293 0.965 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.689 -2.598 0.936 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -7.290 -3.255 -0.251 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.484 -3.519 -0.291 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.423 -3.536 -1.278 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.827 -4.003 -2.082 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -5.084 -3.238 -1.253 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.740 -1.657 2.160 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.387 -0.372 1.904 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.630 -2.310 2.578 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.583 -1.609 3.226 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7