REMARK Name = BDB000176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.974 -0.339 -0.102 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.735 0.997 0.140 0.00 0.00 -0.285 N ATOM 3 C LIG 1 0.035 1.447 1.351 0.00 0.00 +0.166 C ATOM 4 C LIG 1 0.559 2.869 1.585 0.00 0.00 +0.078 C ATOM 5 C LIG 1 0.872 3.373 0.175 0.00 0.00 +0.193 C ATOM 6 C LIG 1 1.415 2.117 -0.504 0.00 0.00 +0.153 C ATOM 7 O LIG 1 0.421 -1.205 0.587 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.512 1.392 1.283 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.029 0.193 0.835 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -1.375 -0.589 0.797 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.226 2.277 1.751 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.446 -0.113 0.968 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.902 -1.263 0.082 0.00 0.00 -0.024 A ATOM 14 C LIG 1 -5.162 -1.839 0.346 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -5.639 -2.890 -0.448 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.866 -3.381 -1.498 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.629 -2.807 -1.779 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.025 -1.239 1.424 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -5.242 -0.823 2.670 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -3.156 -1.748 -1.001 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.771 -0.467 2.430 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 1.968 -0.723 -1.237 0.00 0.00 +0.164 C BRANCH 22 24 ATOM 23 C LIG 1 4.031 -1.109 0.069 0.00 0.00 +0.231 C ATOM 24 N LIG 1 2.950 -1.616 -0.626 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.605 -2.485 -0.224 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 4.342 0.079 0.066 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.742 -2.859 -0.234 0.00 0.00 +0.034 C ATOM 28 C LIG 1 4.848 -2.187 0.813 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 3.914 -3.130 1.506 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 3.238 -2.447 2.624 0.00 0.00 +0.105 C ATOM 31 C LIG 1 4.612 -4.309 2.030 0.00 0.00 +0.105 C ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 1.290 -1.362 -2.487 0.00 0.00 -0.011 C ATOM 33 C LIG 1 0.247 -0.398 -3.081 0.00 0.00 +0.013 C ATOM 34 C LIG 1 0.608 -2.709 -2.179 0.00 0.00 +0.013 C ATOM 35 C LIG 1 2.361 -1.609 -3.574 0.00 0.00 +0.013 C ENDBRANCH 22 32 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 O LIG 1 -0.331 3.767 -0.500 0.00 0.00 -0.487 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.521 5.120 -0.450 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -1.564 5.613 0.334 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -1.794 6.988 0.390 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -0.998 7.860 -0.354 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.025 7.358 -1.163 0.00 0.00 +0.004 A ATOM 42 C LIG 1 0.259 5.983 -1.218 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9