REMARK Name = BDB005977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.188 -1.169 -1.260 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.099 -0.019 -1.114 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.397 -0.429 -0.438 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.944 -1.688 -0.717 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.177 -2.068 -0.161 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -4.863 -1.206 0.699 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -4.309 0.053 0.970 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -2.190 -2.602 -1.643 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -3.079 0.429 0.431 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.680 -2.448 -1.525 0.00 0.00 +0.221 C ATOM 11 O LIG 1 0.051 -3.424 -1.703 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.349 0.739 -2.425 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.779 2.079 -2.371 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.030 2.807 -3.538 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.851 2.205 -4.778 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.159 3.098 -6.216 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.423 0.885 -4.860 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.173 0.158 -3.691 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 3.238 1.008 0.174 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.040 0.442 0.979 0.00 0.00 +0.008 C ATOM 21 C LIG 1 1.566 -0.934 0.509 0.00 0.00 +0.023 C ATOM 22 C LIG 1 1.257 -1.001 -1.002 0.00 0.00 +0.077 C ATOM 23 C LIG 1 1.909 0.142 -1.797 0.00 0.00 +0.023 C ATOM 24 C LIG 1 3.306 0.431 -1.255 0.00 0.00 +0.008 C BRANCH 19 25 ATOM 25 C LIG 1 4.602 0.957 0.942 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.710 1.642 0.126 0.00 0.00 +0.041 C BRANCH 25 27 ATOM 27 O LIG 1 4.442 1.714 2.152 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 4.274 2.640 1.909 0.00 0.00 +0.210 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 5.010 -0.480 1.351 0.00 0.00 +0.035 C BRANCH 29 30 ATOM 30 C LIG 1 6.310 -0.568 2.166 0.00 0.00 +0.003 C BRANCH 30 32 ATOM 31 C LIG 1 7.872 -2.103 3.416 0.00 0.00 +0.004 C ATOM 32 C LIG 1 6.604 -2.012 2.582 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 O LIG 1 -6.059 -1.488 1.301 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -6.511 -2.835 1.248 0.00 0.00 +0.277 C ENDBRANCH 6 33 BRANCH 7 35 ATOM 35 O LIG 1 -4.906 0.941 1.829 0.00 0.00 -0.486 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.038 1.597 1.230 0.00 0.00 +0.167 C ATOM 37 C LIG 1 -5.614 3.001 0.805 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -7.137 1.669 2.285 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 10