REMARK Name = BDB036322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.763 -0.846 1.401 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.662 -2.203 1.799 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.291 -3.066 1.246 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.196 -4.389 1.798 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.798 -4.508 2.738 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.175 -2.563 0.259 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.109 -1.231 -0.166 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.628 -3.042 2.968 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.157 -0.397 0.430 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.801 0.122 1.931 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.952 -0.463 -0.217 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.655 0.593 0.447 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.453 1.821 -0.099 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.233 2.386 -0.424 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -4.205 3.684 -0.956 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -5.396 4.368 -1.146 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.573 3.736 -0.792 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -5.404 5.954 -1.797 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.686 1.600 -0.159 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -2.328 0.948 -1.402 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -1.818 2.609 0.413 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.933 0.414 1.009 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.622 2.486 -0.273 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.711 -0.798 0.618 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.341 -2.859 -1.027 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.922 -1.653 -0.308 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.021 -0.638 -1.240 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.078 0.301 -0.630 0.00 0.00 -0.031 A ATOM 29 C LIG 1 3.161 1.670 -1.000 0.00 0.00 -0.017 A ATOM 30 C LIG 1 2.217 2.295 -1.989 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.173 2.441 -0.389 0.00 0.00 +0.119 A ATOM 32 N LIG 1 4.486 3.766 -0.559 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 5.514 4.055 0.224 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 5.845 2.932 0.883 0.00 0.00 -0.243 N ATOM 35 C LIG 1 6.933 2.948 1.825 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.042 1.875 0.535 0.00 0.00 +0.131 A ATOM 37 C LIG 1 4.992 0.534 0.926 0.00 0.00 +0.157 A ATOM 38 C LIG 1 3.989 -0.232 0.316 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 5.901 0.100 1.843 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 5.871 -1.268 2.218 0.00 0.00 +0.575 C ATOM 41 F LIG 1 6.864 -1.490 3.107 0.00 0.00 -0.133 F ATOM 42 F LIG 1 6.076 -2.068 1.150 0.00 0.00 -0.133 F ATOM 43 F LIG 1 4.699 -1.586 2.806 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 2.719 -1.621 -2.197 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 1.738 -2.395 -3.039 0.00 0.00 +0.306 C ATOM 46 O LIG 1 1.471 -3.573 -2.855 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 1.191 -1.679 -4.044 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 1.496 -0.754 -4.110 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 7 27 TORSDOF 10