REMARK Name = BDB044203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 1.330 2.481 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.190 0.654 0.689 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.730 1.582 1.605 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.877 2.556 1.370 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.736 -0.488 0.632 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.273 1.194 -0.282 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 -2.469 0.256 -1.382 0.00 0.00 -0.270 N ATOM 8 H LIG 1 -1.836 0.327 -2.166 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -3.010 -0.993 -1.312 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -2.902 -1.766 -2.254 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.646 -1.239 -0.148 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.277 -2.520 0.101 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -3.252 -3.658 0.109 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -4.877 -2.393 1.509 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.414 -2.785 -0.893 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -3.544 1.665 0.455 0.00 0.00 +0.035 C BRANCH 16 18 ATOM 17 C LIG 1 -3.929 3.813 -0.875 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -4.552 2.518 -0.350 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.225 1.754 -1.487 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 1.696 1.366 1.616 0.00 0.00 +0.234 C ATOM 21 N LIG 1 1.960 0.217 0.898 0.00 0.00 -0.308 N ATOM 22 H LIG 1 1.119 -0.324 0.690 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 2.367 2.393 1.494 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 2.985 0.210 -0.137 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 2.561 0.930 -1.466 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 1.181 1.357 -1.415 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 0.988 1.733 -2.294 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 3.438 2.154 -1.860 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 3.305 3.244 -0.949 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 2.948 2.919 -0.093 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.923 1.810 -2.048 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 5.799 2.985 -2.534 0.00 0.00 -0.015 C ATOM 33 C LIG 1 5.376 3.506 -3.909 0.00 0.00 +0.007 C ATOM 34 C LIG 1 7.265 2.547 -2.584 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 3.561 -1.206 -0.387 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.630 -2.431 -0.573 0.00 0.00 -0.009 C ATOM 37 C LIG 1 2.134 -3.022 0.754 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.474 -4.391 0.559 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.828 -4.575 -0.812 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.344 -3.259 -1.397 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.468 -2.231 -1.558 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 0.331 0.094 3.393 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -0.692 0.147 4.550 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -2.143 0.228 4.077 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -0.390 1.267 5.546 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19