REMARK Name = BDB030403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.207 -0.538 0.451 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -2.414 0.862 0.492 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.359 1.668 0.041 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.453 3.006 0.077 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.158 1.116 -0.409 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.819 1.933 -0.828 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.049 -0.266 -0.422 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.989 -1.095 0.016 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -3.602 -2.472 0.046 0.00 0.00 -0.190 N ATOM 10 H LIG 1 -2.955 -2.776 -0.670 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -3.289 -1.444 0.910 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -3.837 -1.209 1.982 0.00 0.00 -0.268 OA BRANCH 9 13 ATOM 13 O LIG 1 -4.382 -3.505 0.622 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 14 C LIG 1 -5.649 -3.833 -1.448 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -5.708 -3.539 0.056 0.00 0.00 +0.087 C ATOM 16 C LIG 1 -6.483 -2.245 0.337 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -6.417 -4.703 0.762 0.00 0.00 +0.043 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 N LIG 1 -3.664 1.367 0.916 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -4.087 0.797 1.661 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.356 2.574 0.692 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -5.274 3.055 1.649 0.00 0.00 +0.063 A ATOM 22 CL LIG 1 -5.583 2.162 3.101 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -5.963 4.257 1.465 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -5.744 5.000 0.309 0.00 0.00 +0.015 A ATOM 25 I LIG 1 -6.759 6.789 0.019 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -4.849 4.546 -0.657 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.164 3.341 -0.464 0.00 0.00 +0.026 A ENDBRANCH 18 20 ENDBRANCH 2 18 BRANCH 7 28 ATOM 28 C LIG 1 1.371 -0.840 -0.871 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 2.501 -0.607 0.100 0.00 0.00 -0.006 A ATOM 30 C LIG 1 3.602 0.171 -0.270 0.00 0.00 +0.149 A ATOM 31 F LIG 1 3.654 0.715 -1.496 0.00 0.00 -0.203 F ATOM 32 C LIG 1 4.661 0.403 0.615 0.00 0.00 +0.084 A ATOM 33 C LIG 1 4.633 -0.160 1.888 0.00 0.00 +0.027 A ATOM 34 C LIG 1 3.543 -0.943 2.274 0.00 0.00 +0.002 A ATOM 35 C LIG 1 2.486 -1.169 1.387 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 N LIG 1 5.802 1.163 0.177 0.00 0.00 -0.204 N ATOM 37 H LIG 1 5.557 1.707 -0.655 0.00 0.00 +0.175 HD BRANCH 36 38 ATOM 38 S LIG 1 7.121 0.205 -0.269 0.00 0.00 +0.110 S ATOM 39 O LIG 1 6.809 -0.429 -1.526 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 7.602 -0.519 0.882 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 8.202 1.474 -0.538 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 8.469 1.852 0.373 0.00 0.00 +0.150 HD BRANCH 41 43 ATOM 43 C LIG 1 9.366 1.106 -1.358 0.00 0.00 +0.078 C ATOM 44 C LIG 1 10.629 0.580 -0.739 0.00 0.00 +0.022 C ATOM 45 C LIG 1 10.605 1.957 -1.340 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 11