REMARK Name = BDB049150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.363 0.724 -0.071 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.746 -0.732 0.135 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.061 -1.822 -0.527 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.666 -3.012 -0.138 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.238 -4.270 -0.581 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.150 -4.306 -1.458 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.476 -3.139 -1.881 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.421 -5.828 -2.026 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.699 -2.675 0.691 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.347 -3.329 1.113 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.026 -1.892 -1.428 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.765 -1.313 0.898 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -3.761 -0.738 1.760 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.853 0.404 2.167 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -4.649 -1.675 2.157 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.266 -1.157 2.719 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.428 1.673 1.087 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.866 1.478 2.326 0.00 0.00 -0.223 N ATOM 19 N LIG 1 -1.012 2.590 3.073 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -1.633 3.458 2.293 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.867 2.922 1.056 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -0.139 0.350 2.877 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.188 0.111 2.198 0.00 0.00 -0.026 A ATOM 24 C LIG 1 1.555 -1.185 1.815 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.781 -1.420 1.190 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.673 -0.374 0.951 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.331 0.915 1.356 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.101 1.155 1.981 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 4.831 -0.744 0.326 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 5.773 0.290 0.032 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 C LIG 1 6.970 -0.274 -0.693 0.00 0.00 +0.025 A ATOM 32 C LIG 1 8.176 0.432 -0.665 0.00 0.00 +0.130 A ATOM 33 F LIG 1 8.259 1.581 0.023 0.00 0.00 -0.205 F ATOM 34 C LIG 1 9.303 -0.024 -1.343 0.00 0.00 +0.039 A ATOM 35 C LIG 1 9.235 -1.205 -2.078 0.00 0.00 +0.003 A ATOM 36 C LIG 1 8.037 -1.918 -2.132 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.909 -1.453 -1.449 0.00 0.00 +0.010 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -1.950 1.253 -1.321 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -1.712 2.246 -1.365 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.389 1.111 -1.535 0.00 0.00 +0.082 C BRANCH 40 41 ATOM 41 C LIG 1 -4.256 2.151 -0.825 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -5.732 1.987 -1.199 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -8.070 2.857 -0.848 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.604 3.017 -0.482 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 14