REMARK Name = BDB032729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.032 1.925 0.889 0.00 0.00 -0.251 N ATOM 2 H LIG 1 0.716 1.041 0.515 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 0.060 2.885 0.883 0.00 0.00 +0.405 C ATOM 4 O LIG 1 0.138 4.039 1.274 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 6.484 2.093 2.678 0.00 0.00 +0.049 C ATOM 6 C LIG 1 5.051 2.054 2.210 0.00 0.00 +0.010 A ATOM 7 C LIG 1 4.494 0.882 1.663 0.00 0.00 +0.127 A ATOM 8 C LIG 1 3.157 0.876 1.241 0.00 0.00 +0.069 A ATOM 9 C LIG 1 2.360 2.024 1.341 0.00 0.00 +0.041 A ATOM 10 C LIG 1 2.911 3.186 1.873 0.00 0.00 +0.044 A ATOM 11 C LIG 1 4.242 3.200 2.302 0.00 0.00 +0.049 A ATOM 12 CL LIG 1 4.853 4.686 2.950 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 O LIG 1 5.325 -0.204 1.595 0.00 0.00 -0.490 OA BRANCH 13 14 ATOM 14 C LIG 1 4.870 -1.365 0.895 0.00 0.00 +0.244 C BRANCH 14 15 ATOM 15 C LIG 1 6.013 -2.396 0.821 0.00 0.00 +0.125 C BRANCH 15 16 ATOM 16 N LIG 1 6.942 -2.203 -0.314 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 7.915 -3.319 -0.363 0.00 0.00 +0.112 C ATOM 18 C LIG 1 8.943 -3.126 -1.488 0.00 0.00 +0.175 C ATOM 19 O LIG 1 9.659 -1.896 -1.323 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 8.742 -0.794 -1.327 0.00 0.00 +0.175 C ATOM 21 C LIG 1 7.693 -0.930 -0.209 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 O LIG 1 -1.063 2.338 0.352 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.174 3.237 0.300 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 -3.324 2.509 -0.350 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -4.012 1.513 0.359 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.049 0.865 -0.286 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -5.924 -0.201 0.214 0.00 0.00 +0.248 C ATOM 28 N LIG 1 -6.761 -0.558 -0.833 0.00 0.00 -0.282 N ATOM 29 C LIG 1 -6.589 0.310 -1.992 0.00 0.00 +0.144 C ATOM 30 O LIG 1 -5.893 -0.662 1.339 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.430 1.161 -1.593 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -4.761 2.137 -2.308 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -3.701 2.807 -1.681 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -7.929 -1.407 -0.631 0.00 0.00 +0.163 C ATOM 35 C LIG 1 -9.210 -0.589 -0.394 0.00 0.00 +0.240 C ATOM 36 O LIG 1 -9.236 0.621 -0.182 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 -10.383 -1.309 -0.446 0.00 0.00 -0.255 N ATOM 38 H LIG 1 -11.221 -0.758 -0.310 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 -10.575 -2.471 -1.149 0.00 0.00 +0.219 C ATOM 40 O LIG 1 -11.699 -2.834 -1.480 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 -9.337 -3.275 -1.473 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -8.161 -2.366 -1.794 0.00 0.00 +0.041 C ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9