REMARK Name = BDB038826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.332 -1.739 -0.615 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -1.867 -0.724 -1.465 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -2.766 0.095 -2.146 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -4.141 -0.063 -1.955 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.649 -1.068 -1.111 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -3.723 -1.902 -0.459 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.105 -2.460 1.482 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.407 -2.628 0.111 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -0.794 -3.684 -0.595 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.093 -4.560 0.031 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.381 -4.398 1.381 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.214 -3.359 2.089 0.00 0.00 +0.127 A ATOM 13 F LIG 1 0.087 -3.220 3.389 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 -2.847 -1.812 3.188 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.685 -1.346 2.324 0.00 0.00 +0.035 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 -6.172 -1.202 -0.908 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -6.595 -2.370 0.009 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -6.849 -1.436 -2.276 0.00 0.00 +0.025 C BRANCH 16 19 ATOM 19 C LIG 1 -6.740 0.082 -0.254 0.00 0.00 +0.242 C ATOM 20 N LIG 1 -6.034 0.533 0.879 0.00 0.00 -0.189 N ATOM 21 H LIG 1 -5.216 0.022 1.201 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 -7.727 0.663 -0.685 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 S LIG 1 -6.550 1.649 1.984 0.00 0.00 +0.048 S ATOM 24 O LIG 1 -7.987 1.584 2.108 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -5.704 1.403 3.136 0.00 0.00 -0.155 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.051 3.240 1.285 0.00 0.00 +0.145 C ATOM 27 C LIG 1 -6.699 3.529 -0.061 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -6.375 4.354 2.280 0.00 0.00 +0.033 C ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 2 29 ATOM 29 O LIG 1 -0.520 -0.626 -1.692 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 0.044 0.652 -1.380 0.00 0.00 +0.175 C ATOM 31 C LIG 1 1.019 0.498 -0.217 0.00 0.00 +0.066 C ATOM 32 C LIG 1 2.226 -0.209 -0.839 0.00 0.00 +0.077 C ATOM 33 C LIG 1 2.223 0.199 -2.322 0.00 0.00 +0.026 C ATOM 34 C LIG 1 0.972 1.058 -2.520 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 3.467 0.139 -0.175 0.00 0.00 -0.310 N ATOM 36 H LIG 1 3.504 0.933 0.457 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.614 -0.625 -0.316 0.00 0.00 +0.252 C ATOM 38 O LIG 1 4.659 -1.637 -1.007 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 5.820 -0.021 0.403 0.00 0.00 +0.200 C ATOM 40 C LIG 1 6.516 1.018 -0.466 0.00 0.00 +0.073 C ATOM 41 C LIG 1 7.948 0.994 0.052 0.00 0.00 +0.023 C ATOM 42 C LIG 1 8.196 1.856 1.299 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.712 2.049 1.346 0.00 0.00 +0.002 C ATOM 44 C LIG 1 10.212 1.838 -0.084 0.00 0.00 +0.002 C ATOM 45 C LIG 1 8.966 1.578 -0.928 0.00 0.00 +0.022 C ATOM 46 N LIG 1 8.205 -0.431 0.306 0.00 0.00 -0.307 NA ATOM 47 H LIG 1 8.920 -0.569 1.019 0.00 0.00 +0.123 HD ATOM 48 C LIG 1 6.922 -1.027 0.736 0.00 0.00 +0.131 C ATOM 49 F LIG 1 5.434 0.613 1.560 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10