REMARK Name = BDB038810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 -1.102 0.728 0.00 0.00 +0.129 A ATOM 2 C LIG 1 1.703 -1.680 -0.148 0.00 0.00 +0.024 A ATOM 3 C LIG 1 2.882 -0.970 -0.462 0.00 0.00 +0.016 A ATOM 4 C LIG 1 3.156 0.295 0.079 0.00 0.00 -0.032 A ATOM 5 C LIG 1 2.200 0.841 0.953 0.00 0.00 +0.008 A ATOM 6 C LIG 1 1.016 0.161 1.263 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.485 -3.009 -0.753 0.00 0.00 -0.008 A ATOM 8 C LIG 1 2.103 -4.175 -0.212 0.00 0.00 -0.001 A ATOM 9 C LIG 1 1.839 -5.379 -0.898 0.00 0.00 +0.127 A ATOM 10 F LIG 1 2.396 -6.523 -0.475 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.021 -5.455 -2.027 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.422 -4.309 -2.525 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.655 -3.093 -1.892 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 3.041 -4.097 1.096 0.00 0.00 +0.022 C ATOM 15 C LIG 1 4.568 -3.905 0.865 0.00 0.00 +0.008 C ATOM 16 C LIG 1 4.755 -5.403 1.159 0.00 0.00 +0.001 C ATOM 17 C LIG 1 3.415 -5.363 1.914 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 4.468 1.059 -0.209 0.00 0.00 +0.068 C ATOM 19 C LIG 1 5.266 0.488 -1.401 0.00 0.00 +0.025 C ATOM 20 C LIG 1 5.335 0.933 1.063 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 4.195 2.547 -0.574 0.00 0.00 +0.242 C ATOM 22 N LIG 1 5.256 3.449 -0.319 0.00 0.00 -0.189 N ATOM 23 H LIG 1 6.181 3.083 -0.148 0.00 0.00 +0.176 HD ATOM 24 O LIG 1 3.154 2.914 -1.103 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 5.258 5.012 -0.911 0.00 0.00 +0.048 S ATOM 26 O LIG 1 4.053 5.691 -0.500 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 5.689 4.940 -2.289 0.00 0.00 -0.155 OA BRANCH 25 28 ATOM 28 C LIG 1 6.588 5.840 0.028 0.00 0.00 +0.151 C ATOM 29 C LIG 1 7.982 5.455 -0.390 0.00 0.00 +0.030 C ATOM 30 C LIG 1 7.424 6.803 -0.766 0.00 0.00 +0.030 C ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 31 ATOM 31 O LIG 1 -0.353 -1.854 0.984 0.00 0.00 -0.488 OA BRANCH 31 34 ATOM 32 C LIG 1 -3.345 -1.466 0.597 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -2.346 -0.476 1.190 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -1.335 -1.375 1.904 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -2.148 -2.595 2.372 0.00 0.00 +0.046 C ATOM 36 C LIG 1 -3.525 -2.475 1.724 0.00 0.00 +0.026 C BRANCH 32 38 ATOM 37 C LIG 1 -4.776 -0.255 -1.019 0.00 0.00 +0.252 C ATOM 38 N LIG 1 -4.595 -0.829 0.230 0.00 0.00 -0.310 N ATOM 39 H LIG 1 -5.231 -0.578 0.978 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -3.941 -0.371 -1.915 0.00 0.00 -0.272 OA BRANCH 37 44 ATOM 41 C LIG 1 -7.812 3.086 1.021 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -7.428 2.575 -0.382 0.00 0.00 -0.019 C ATOM 43 C LIG 1 -6.105 1.762 -0.267 0.00 0.00 +0.059 C ATOM 44 C LIG 1 -6.081 0.548 -1.207 0.00 0.00 +0.199 C ATOM 45 F LIG 1 -6.163 1.041 -2.488 0.00 0.00 -0.231 F ATOM 46 C LIG 1 -7.320 -0.353 -0.985 0.00 0.00 +0.131 C ATOM 47 N LIG 1 -8.509 0.343 -0.445 0.00 0.00 -0.312 NA ATOM 48 H LIG 1 -9.344 -0.168 -0.730 0.00 0.00 +0.122 HD ATOM 49 C LIG 1 -8.573 1.710 -0.966 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -7.218 3.796 -1.295 0.00 0.00 +0.012 C ENDBRANCH 37 44 ENDBRANCH 32 38 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 10