REMARK Name = BDB008228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 0.585 -2.407 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.708 0.138 -0.500 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.455 0.256 -1.848 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.145 -0.084 -2.506 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.171 0.315 0.349 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.173 -0.233 -0.093 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -2.158 -0.331 1.376 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -1.255 -0.176 1.816 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.238 -0.642 2.166 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.360 -0.851 1.720 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.906 -0.698 3.655 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -2.605 0.701 4.187 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -4.045 -1.337 4.444 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.577 -1.584 -0.740 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -1.675 -2.756 -0.366 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -2.875 2.253 0.044 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -3.132 0.884 -0.581 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.839 -0.588 -2.190 0.00 0.00 +0.233 C ATOM 19 N LIG 1 2.447 -0.618 -0.953 0.00 0.00 -0.313 N ATOM 20 H LIG 1 1.947 -0.125 -0.214 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.983 -1.470 -3.035 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 3.265 -1.745 -0.541 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 2.417 -2.877 0.046 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 3.259 -4.019 0.553 0.00 0.00 -0.046 A ATOM 25 C LIG 1 3.505 -5.131 -0.259 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.286 -6.189 0.209 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.831 -6.141 1.488 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.602 -5.032 2.303 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.819 -3.975 1.837 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 1.408 1.952 -1.969 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 0.557 3.106 -2.508 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 1.048 4.458 -1.988 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 0.185 5.512 -2.500 0.00 0.00 -0.356 N ATOM 34 H LIG 1 0.042 5.441 -3.501 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 0.229 6.789 -2.060 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -0.057 7.810 -2.782 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 -0.308 7.510 -3.724 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 0.567 6.973 -0.772 0.00 0.00 -0.370 N ATOM 39 H LIG 1 0.417 7.948 -0.528 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 0.038 6.374 -0.150 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 16