REMARK Name = BDB024176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.224 -1.433 0.648 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -1.043 -1.309 1.319 0.00 0.00 -0.269 N ATOM 3 H LIG 1 -1.129 -1.525 2.304 0.00 0.00 +0.156 HD ATOM 4 O LIG 1 -3.139 -1.998 1.264 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.257 -0.951 0.983 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.024 -0.705 2.061 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 2.322 -0.357 1.853 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.941 -0.238 0.610 0.00 0.00 +0.048 A ATOM 9 C LIG 1 2.118 -0.554 -0.475 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.777 -0.915 -0.296 0.00 0.00 +0.045 A BRANCH 8 11 ATOM 11 N LIG 1 4.284 0.106 0.404 0.00 0.00 -0.326 N ATOM 12 C LIG 1 5.171 0.144 1.588 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.650 0.311 1.162 0.00 0.00 +0.103 C ATOM 14 N LIG 1 6.874 1.501 0.310 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 5.968 1.436 -0.860 0.00 0.00 +0.103 C ATOM 16 C LIG 1 4.478 1.288 -0.470 0.00 0.00 +0.120 C BRANCH 14 17 ATOM 17 C LIG 1 8.289 1.599 -0.144 0.00 0.00 +0.198 C BRANCH 17 18 ATOM 18 C LIG 1 9.402 1.705 0.919 0.00 0.00 +0.402 C ATOM 19 F LIG 1 9.162 2.691 1.810 0.00 0.00 -0.169 F ATOM 20 F LIG 1 10.591 1.972 0.327 0.00 0.00 -0.169 F ATOM 21 F LIG 1 9.550 0.548 1.604 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.420 -0.850 -0.780 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 C LIG 1 -2.262 -1.854 -1.913 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -2.513 -3.225 -1.744 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.364 -4.114 -2.812 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.972 -3.646 -4.064 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.734 -2.288 -4.254 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.882 -1.398 -3.189 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.674 -0.054 -0.879 0.00 0.00 -0.302 NA ATOM 30 H LIG 1 -3.625 0.526 -1.714 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.913 -0.839 -0.930 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -6.156 0.073 -0.898 0.00 0.00 +0.050 C BRANCH 32 36 ATOM 33 C LIG 1 -6.872 2.570 2.571 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -7.380 2.921 1.319 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -7.134 2.107 0.210 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.367 0.937 0.330 0.00 0.00 -0.046 A ATOM 37 C LIG 1 -5.877 0.587 1.596 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.122 1.400 2.708 0.00 0.00 +0.019 A BRANCH 33 40 ATOM 39 N LIG 1 -7.327 4.083 4.629 0.00 0.00 -0.191 NA ATOM 40 C LIG 1 -7.121 3.403 3.710 0.00 0.00 +0.099 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11