REMARK Name = BDB000842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.361 -1.617 1.144 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -3.152 -2.716 0.362 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -2.663 -2.971 -1.077 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.390 -3.827 -1.157 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.389 -3.548 -0.038 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.987 -4.170 -0.268 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.769 -3.089 -1.001 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.197 -1.771 -0.460 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.122 -2.131 0.072 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.929 -1.202 0.675 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.495 -0.069 0.925 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -3.517 0.476 0.426 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -3.066 -0.357 1.436 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.672 0.147 2.221 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.638 0.108 -0.739 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.898 1.902 0.881 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.897 1.827 1.968 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -4.567 1.192 2.692 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -5.740 1.389 1.591 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -2.944 4.168 1.544 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -2.655 2.692 1.308 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.043 -0.772 -1.627 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.701 0.421 -1.595 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.473 1.028 -2.372 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.339 -1.022 -2.610 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.438 1.007 -0.487 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.837 0.415 -0.331 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.529 -0.179 -1.401 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.807 -0.710 -1.217 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.415 -0.649 0.034 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.750 -0.054 1.103 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.471 0.476 0.922 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.417 2.525 -0.612 0.00 0.00 -0.023 A ATOM 34 C LIG 1 1.431 3.255 0.074 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.357 4.644 -0.043 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.263 5.322 -0.855 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.237 4.613 -1.554 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.311 3.223 -1.440 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -4.688 -2.588 0.450 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 O LIG 1 -5.283 -1.957 -0.673 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -4.725 -1.188 -0.921 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10