REMARK Name = BDB025620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.291 -0.943 0.452 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.719 0.271 0.007 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.658 0.364 -0.225 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.509 -0.739 -0.016 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.915 -1.933 0.424 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.671 -3.018 0.649 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.457 -2.043 0.653 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.958 -1.733 3.664 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.583 -1.536 2.193 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.043 -2.718 1.413 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.398 -2.510 0.899 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.105 -3.049 0.317 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.400 -1.839 -0.333 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.693 -0.991 0.663 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.053 -1.283 2.074 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.957 -0.636 -0.254 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.714 0.463 0.099 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.045 0.585 -0.110 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.683 -0.435 -0.704 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.041 -1.548 -1.088 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.710 -1.623 -0.856 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.035 -0.319 -0.952 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.739 0.787 -0.301 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.230 0.733 -0.669 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.880 -0.484 -0.268 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.993 -1.614 -0.216 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.818 -1.532 -1.204 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.627 1.333 -0.183 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.586 1.047 0.011 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.356 2.629 -0.539 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.257 3.139 -0.717 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.587 3.464 -0.644 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.619 3.273 -1.658 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.688 4.094 -1.669 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.822 5.179 -0.666 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.799 5.916 -0.657 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.790 5.290 0.231 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.870 6.045 0.904 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.694 4.464 0.245 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.442 2.195 -2.682 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.589 0.963 -2.131 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.226 2.231 -3.276 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.362 2.274 -3.678 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6