REMARK Name = BDB062689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 -1.563 0.409 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -1.385 -0.092 -0.059 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.076 0.506 0.060 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.684 -0.211 1.294 0.00 0.00 +0.149 C ATOM 5 N LIG 1 -0.189 -1.380 1.583 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.416 -2.202 1.699 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.925 -0.165 -1.517 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.267 0.083 -1.864 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -4.179 0.402 -0.936 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.738 -0.009 -3.175 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.873 -0.380 -4.191 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.444 -0.503 -5.807 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -1.548 -0.669 -3.898 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.087 -0.573 -2.579 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.275 2.013 0.002 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.533 2.628 -1.235 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.622 1.867 -2.337 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.736 4.005 -1.337 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.068 4.731 -2.863 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.689 4.803 -0.198 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.435 4.218 1.040 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.231 2.837 1.140 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.130 -0.693 1.009 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.029 0.352 0.869 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.663 1.289 0.986 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.389 -1.893 0.933 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.404 0.270 0.575 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.103 1.480 0.462 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.471 1.493 0.169 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.159 0.291 -0.017 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.466 -0.919 0.094 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.096 -0.927 0.387 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 8.608 0.249 -0.330 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.272 -0.755 -0.506 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 9.159 1.473 -0.407 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 10.099 1.291 -0.618 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -2.292 -2.433 0.753 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 -3.437 -4.625 1.149 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.124 -3.978 0.659 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -0.974 -4.507 1.527 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.895 -4.410 -0.801 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -2.356 0.585 0.989 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 N LIG 1 -2.691 1.989 0.715 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 -3.116 2.076 -0.213 0.00 0.00 +0.122 HD BRANCH 43 45 ATOM 45 C LIG 1 -3.636 2.526 1.699 0.00 0.00 +0.108 C BRANCH 45 46 ATOM 46 C LIG 1 -4.175 3.882 1.225 0.00 0.00 +0.171 C BRANCH 46 47 ATOM 47 O LIG 1 -4.850 3.753 -0.027 0.00 0.00 -0.394 OA ATOM 48 H LIG 1 -5.467 3.005 0.049 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 13