REMARK Name = BDB050984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.605 -0.926 -2.607 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.204 -1.023 -1.192 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.328 -0.256 -0.983 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.780 0.203 -1.763 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.742 -1.761 -0.322 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.031 -0.247 0.300 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.493 1.191 0.633 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.367 2.117 1.153 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.953 3.449 1.642 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.897 4.324 2.324 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.483 4.113 1.785 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.497 3.688 0.326 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.253 2.373 0.119 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.234 -1.236 0.267 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.161 -0.835 -0.754 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.701 -0.115 -0.382 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.817 -2.705 0.038 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.856 -3.124 1.006 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.978 -2.799 0.701 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.971 -3.728 -0.006 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.932 -3.881 1.194 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.246 -3.916 2.556 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -7.078 -2.868 1.182 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 0.843 -1.090 -2.481 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.092 -1.943 -1.992 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.631 0.022 -2.273 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.223 1.155 -2.551 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.096 -0.217 -1.825 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 3.594 1.039 -1.242 0.00 0.00 -0.288 N ATOM 30 H LIG 1 3.614 1.796 -1.909 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 3.150 1.467 -0.015 0.00 0.00 +0.303 C ATOM 32 N LIG 1 3.740 2.647 0.421 0.00 0.00 -0.285 N ATOM 33 C LIG 1 3.338 3.189 1.717 0.00 0.00 +0.117 C ATOM 34 C LIG 1 4.526 3.310 2.655 0.00 0.00 +0.093 C ATOM 35 C LIG 1 5.597 4.159 2.011 0.00 0.00 +0.136 C ATOM 36 O LIG 1 6.520 4.633 2.676 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 5.485 4.426 0.530 0.00 0.00 +0.093 C ATOM 38 C LIG 1 4.973 3.178 -0.168 0.00 0.00 +0.117 C ATOM 39 O LIG 1 2.318 0.851 0.643 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.337 -1.464 -0.954 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 4.784 -1.643 -0.545 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.192 -1.330 0.758 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.527 -1.478 1.137 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.465 -1.942 0.216 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.069 -2.258 -1.082 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.735 -2.108 -1.463 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -1.256 -1.957 -3.541 0.00 0.00 +0.100 C BRANCH 47 49 ATOM 48 C LIG 1 -2.012 -4.533 -4.207 0.00 0.00 +0.084 C ATOM 49 S LIG 1 -0.784 -3.692 -3.177 0.00 0.00 -0.162 S ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 17