REMARK Name = BDB022568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.544 0.740 -0.565 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -2.356 -0.659 -0.635 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -1.093 -1.147 -0.964 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.041 -0.260 -1.224 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.338 1.101 -1.138 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -1.550 1.617 -0.817 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.149 4.781 2.003 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.750 3.812 1.091 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.883 2.477 1.716 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.803 1.456 1.294 0.00 0.00 +0.122 C ATOM 11 N LIG 1 -3.834 1.219 -0.177 0.00 0.00 -0.311 N ATOM 12 C LIG 1 -4.211 2.431 -0.952 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -3.969 3.739 -0.167 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.307 -0.732 -1.572 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.525 -1.625 -2.631 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.492 -2.064 -3.368 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.803 -2.067 -2.967 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.906 -1.621 -2.242 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.731 -0.735 -1.172 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.433 -0.295 -0.851 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.919 -0.233 -0.379 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.183 1.158 -0.702 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.237 1.269 -1.714 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.329 1.819 -0.066 0.00 0.00 +0.054 C ATOM 25 C LIG 1 6.546 1.539 1.433 0.00 0.00 +0.019 C ATOM 26 C LIG 1 7.368 0.288 1.742 0.00 0.00 +0.002 C ATOM 27 C LIG 1 8.665 0.242 0.944 0.00 0.00 +0.000 C ATOM 28 C LIG 1 8.418 0.390 -0.552 0.00 0.00 +0.002 C ATOM 29 C LIG 1 7.636 1.662 -0.866 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.488 -1.469 -0.392 0.00 0.00 -0.279 N ATOM 31 H LIG 1 -4.328 -0.916 -0.232 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -3.558 -2.838 -0.376 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -2.653 -3.644 -0.530 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.945 -3.322 -0.140 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.499 -3.528 1.192 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -6.765 -3.974 1.314 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -7.588 -4.254 0.111 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -8.741 -4.652 0.211 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -6.974 -4.032 -1.097 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -7.532 -4.235 -1.919 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -5.683 -3.583 -1.230 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.633 -3.239 2.378 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.264 -1.933 2.419 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.273 -3.486 3.552 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.501 -3.980 2.393 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8