REMARK Name = BDB000252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.288 1.270 0.866 0.00 0.00 +0.028 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.147 -0.031 0.700 0.00 0.00 -0.025 C ATOM 3 C LIG 1 -1.631 -0.247 -0.739 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.349 -1.269 1.157 0.00 0.00 +0.011 C BRANCH 2 5 ATOM 5 C LIG 1 -2.380 0.159 1.649 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.312 -1.051 1.782 0.00 0.00 +0.220 C ATOM 7 N LIG 1 -4.418 -1.119 0.933 0.00 0.00 -0.265 N ATOM 8 C LIG 1 -5.021 -2.360 0.520 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -6.167 -2.341 -0.300 0.00 0.00 +0.142 A ATOM 10 C LIG 1 -6.733 -3.521 -0.792 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -6.181 -4.752 -0.456 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.056 -4.798 0.359 0.00 0.00 +0.002 A ATOM 13 O LIG 1 -6.798 -1.190 -0.710 0.00 0.00 -0.483 OA ATOM 14 C LIG 1 -6.554 -0.103 0.193 0.00 0.00 +0.217 C ATOM 15 C LIG 1 -4.477 -3.614 0.835 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -5.051 0.084 0.380 0.00 0.00 +0.160 C ATOM 17 O LIG 1 -3.021 -1.915 2.612 0.00 0.00 -0.275 OA BRANCH 14 18 ATOM 18 C LIG 1 -7.179 1.163 -0.406 0.00 0.00 +0.208 C BRANCH 18 19 ATOM 19 O LIG 1 -8.605 1.074 -0.316 0.00 0.00 -0.350 OA BRANCH 19 20 ATOM 20 C LIG 1 -9.243 2.195 -0.914 0.00 0.00 +0.322 C BRANCH 20 21 ATOM 21 O LIG 1 -9.009 3.400 -0.193 0.00 0.00 -0.357 OA ATOM 22 C LIG 1 -9.689 3.404 1.055 0.00 0.00 +0.196 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 5 6 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 0.854 1.712 -0.087 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 N LIG 1 0.325 2.192 -1.373 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 -0.023 1.407 -1.919 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 1.071 2.619 -1.920 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.036 0.712 -0.240 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 O LIG 1 1.712 -0.270 -1.223 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 1.678 0.179 -2.084 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 3.339 1.422 -0.655 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 4.628 0.580 -0.443 0.00 0.00 +0.080 C BRANCH 31 34 ATOM 32 N LIG 1 6.909 1.419 0.185 0.00 0.00 -0.315 N ATOM 33 H LIG 1 7.585 2.146 -0.023 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 5.820 1.524 -0.631 0.00 0.00 +0.216 C ATOM 35 O LIG 1 5.850 2.365 -1.531 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 6.964 0.832 1.511 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 C LIG 1 8.397 0.703 2.022 0.00 0.00 +0.018 C BRANCH 37 39 ATOM 38 C LIG 1 10.617 -0.466 1.776 0.00 0.00 +0.004 C ATOM 39 C LIG 1 9.209 -0.319 1.222 0.00 0.00 -0.002 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 40 ATOM 40 C LIG 1 4.750 -0.681 -1.345 0.00 0.00 -0.005 C ATOM 41 C LIG 1 5.974 -1.539 -1.002 0.00 0.00 +0.008 C ATOM 42 C LIG 1 4.754 -0.377 -2.847 0.00 0.00 +0.008 C ENDBRANCH 31 40 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 18