REMARK Name = BDB043489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.039 0.741 0.015 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.324 1.230 -0.014 0.00 0.00 -0.304 N ATOM 3 H LIG 1 1.597 2.011 0.579 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.314 -0.191 -0.706 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.402 0.578 -0.758 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 3.729 1.200 -0.315 0.00 0.00 +0.231 C ATOM 7 O LIG 1 3.743 2.254 0.337 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.996 0.478 -0.749 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.708 -0.745 -1.297 0.00 0.00 -0.187 F ATOM 10 F LIG 1 5.604 1.174 -1.770 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 5.954 0.312 0.444 0.00 0.00 +0.290 C ATOM 12 N LIG 1 7.250 0.750 0.202 0.00 0.00 -0.310 N ATOM 13 H LIG 1 7.480 1.019 -0.751 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.603 -0.185 1.514 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 8.339 0.494 1.127 0.00 0.00 +0.110 C BRANCH 15 16 ATOM 16 C LIG 1 9.160 -0.743 0.754 0.00 0.00 +0.074 C BRANCH 16 17 ATOM 17 C LIG 1 8.384 -2.033 0.843 0.00 0.00 +0.043 A ATOM 18 N LIG 1 7.997 -2.601 -0.328 0.00 0.00 -0.260 NA ATOM 19 C LIG 1 7.286 -3.751 -0.253 0.00 0.00 +0.111 A ATOM 20 C LIG 1 6.941 -4.369 0.938 0.00 0.00 +0.020 A ATOM 21 C LIG 1 7.346 -3.774 2.127 0.00 0.00 +0.003 A ATOM 22 C LIG 1 8.076 -2.590 2.083 0.00 0.00 +0.023 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.206 0.594 -2.286 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 1.682 1.897 -2.933 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.654 3.077 -2.784 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.184 4.319 -3.541 0.00 0.00 +0.000 C ATOM 27 C LIG 1 1.900 4.022 -5.008 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.908 2.874 -5.156 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.392 1.626 -4.424 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.951 1.515 0.919 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 -2.300 0.965 0.709 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.647 1.106 -0.233 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.741 -0.197 1.315 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.146 -0.767 2.228 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.066 -0.747 0.760 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.359 -2.049 1.440 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -3.719 -2.147 2.241 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -4.217 -3.413 0.487 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -3.011 -3.292 -0.291 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -4.491 -4.564 1.311 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -5.540 -3.151 -0.529 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -6.874 -3.317 0.130 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -7.971 -2.881 -0.847 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -7.931 -3.663 -2.051 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -6.658 -3.519 -2.704 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -5.505 -3.958 -1.790 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.243 0.229 0.929 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -5.526 0.703 2.337 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.190 2.009 2.727 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.450 2.450 4.027 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.034 1.590 4.953 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.374 0.292 4.577 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.122 -0.147 3.276 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -0.469 1.627 2.379 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 -1.245 3.626 3.702 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -1.425 2.371 3.271 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19