REMARK Name = BDB038806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.404 0.486 2.226 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -3.318 -0.798 1.639 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.080 -1.405 1.337 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.903 -0.671 1.579 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -0.965 0.598 2.154 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.200 1.167 2.473 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.024 -2.806 0.869 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.382 -3.197 -0.452 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.207 -4.569 -0.751 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -2.483 -5.013 -1.988 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.745 -5.511 0.167 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.424 -5.112 1.453 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.562 -3.773 1.797 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.931 -2.183 -1.560 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.168 -2.593 -2.418 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.534 -1.810 -3.582 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -2.168 -2.053 -2.909 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -4.774 1.081 2.604 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.512 0.089 3.535 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -4.695 2.422 3.369 0.00 0.00 +0.024 C BRANCH 18 21 ATOM 21 C LIG 1 -5.637 1.361 1.351 0.00 0.00 +0.164 C ATOM 22 O LIG 1 -6.824 1.030 1.312 0.00 0.00 -0.295 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.036 2.209 0.263 0.00 0.00 +0.240 C BRANCH 23 24 ATOM 24 S LIG 1 -5.622 1.753 -1.342 0.00 0.00 -0.024 S ATOM 25 O LIG 1 -4.977 2.658 -2.280 0.00 0.00 -0.174 OA ATOM 26 O LIG 1 -5.429 0.324 -1.490 0.00 0.00 -0.174 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.737 3.489 -0.952 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.378 2.092 -1.408 0.00 0.00 +0.163 C ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 29 ATOM 29 O LIG 1 0.308 -1.274 1.336 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 1.177 -0.536 0.485 0.00 0.00 +0.175 C ATOM 31 C LIG 1 2.516 -1.266 0.376 0.00 0.00 +0.066 C ATOM 32 C LIG 1 3.118 -0.800 -0.957 0.00 0.00 +0.077 C ATOM 33 C LIG 1 1.973 -0.137 -1.729 0.00 0.00 +0.026 C ATOM 34 C LIG 1 0.713 -0.508 -0.963 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 4.223 0.122 -0.762 0.00 0.00 -0.310 N ATOM 36 H LIG 1 4.018 1.072 -0.461 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.496 -0.338 -0.455 0.00 0.00 +0.252 C ATOM 38 O LIG 1 5.808 -1.525 -0.490 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 6.478 0.790 -0.153 0.00 0.00 +0.200 C ATOM 40 C LIG 1 7.698 0.365 0.642 0.00 0.00 +0.073 C ATOM 41 C LIG 1 8.711 1.415 0.249 0.00 0.00 +0.023 C ATOM 42 C LIG 1 10.230 1.156 0.410 0.00 0.00 +0.022 C ATOM 43 C LIG 1 10.403 2.638 0.809 0.00 0.00 +0.004 C ATOM 44 C LIG 1 8.896 2.667 1.151 0.00 0.00 +0.022 C ATOM 45 N LIG 1 8.415 1.890 -1.119 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 9.083 1.611 -1.838 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 7.086 1.330 -1.449 0.00 0.00 +0.131 C ATOM 48 F LIG 1 5.849 1.816 0.507 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 11