REMARK Name = BDB054271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.294 1.383 1.112 0.00 0.00 +0.162 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.406 0.823 -0.042 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.616 1.807 0.077 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.310 0.322 0.626 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.151 -0.880 0.844 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.553 -0.032 -0.378 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.466 -0.138 0.882 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 4.963 1.152 1.266 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.772 1.336 0.744 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.564 -1.202 0.833 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 C LIG 1 6.764 -0.818 0.012 0.00 0.00 +0.310 C ATOM 12 O LIG 1 7.126 0.335 -0.183 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 7.398 -1.930 -0.447 0.00 0.00 -0.465 OA BRANCH 13 15 ATOM 14 C LIG 1 9.102 -2.987 -1.746 0.00 0.00 +0.048 C ATOM 15 C LIG 1 8.575 -1.666 -1.221 0.00 0.00 +0.229 C ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.219 0.539 -1.648 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 4.663 -0.539 -2.659 0.00 0.00 -0.015 C ATOM 18 C LIG 1 5.617 0.071 -3.688 0.00 0.00 +0.007 C ATOM 19 C LIG 1 3.466 -1.166 -3.381 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -0.939 0.642 1.371 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -0.813 -0.354 1.523 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -2.180 1.149 1.068 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -2.331 2.326 0.738 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.379 0.187 1.298 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 N LIG 1 -4.594 0.841 0.821 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -4.952 1.607 1.374 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 -4.873 1.004 -0.503 0.00 0.00 +0.401 C ATOM 28 O LIG 1 -4.319 0.427 -1.424 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.860 1.923 -0.618 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.343 2.330 -1.923 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -5.234 2.999 -2.743 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.982 1.155 -2.672 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -7.431 3.373 -1.627 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -3.158 -1.237 0.749 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -4.380 -2.184 0.848 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -4.868 -2.412 2.288 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.905 -3.263 3.114 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.610 -4.595 2.432 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.121 -4.410 0.999 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.075 -3.539 0.182 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 0.857 2.136 2.352 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -0.051 2.101 3.587 0.00 0.00 +0.010 C BRANCH 41 43 ATOM 43 C LIG 1 1.280 3.586 2.018 0.00 0.00 +0.002 C ATOM 44 C LIG 1 0.145 4.539 1.669 0.00 0.00 +0.004 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 19