REMARK Name = BDB064334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 0.804 0.035 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.638 -0.674 0.044 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.095 -0.650 0.577 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.229 -1.244 1.975 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.412 -1.987 2.046 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -3.853 -2.527 3.240 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.053 -2.363 4.370 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.850 -1.646 4.305 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.555 -3.041 5.872 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.133 -2.026 0.822 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.907 -1.363 0.885 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -1.434 -1.070 3.102 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.099 -1.594 -0.141 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.491 0.856 0.659 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.216 1.578 0.775 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.923 1.604 1.760 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.367 -1.363 -1.288 0.00 0.00 -0.005 A ATOM 18 C LIG 1 0.417 -2.530 -1.315 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.906 -3.015 -0.163 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.711 -3.183 -2.513 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.698 -4.593 -2.527 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.217 -2.684 -3.715 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.564 -1.529 -3.712 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.851 -0.873 -2.511 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.215 0.507 -0.076 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.993 0.157 -1.004 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.179 0.946 0.725 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.274 1.357 1.880 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.411 -0.208 -0.732 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.585 0.398 0.241 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.140 0.834 1.444 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.509 0.685 1.677 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.335 0.112 0.705 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.783 -0.346 -0.499 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.787 -0.013 0.998 0.00 0.00 +0.242 C ATOM 36 O LIG 1 8.212 -0.047 2.145 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.643 -0.048 -0.068 0.00 0.00 -0.325 N ATOM 38 H LIG 1 9.626 0.010 0.169 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 8.371 0.301 -0.976 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 4.467 -1.538 -2.711 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.765 -0.622 -1.877 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.347 1.401 -0.507 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.790 2.898 -0.475 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.622 3.862 -0.746 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.829 3.099 -1.601 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.452 3.263 0.863 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7