REMARK Name = BDB036712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.994 2.513 -0.696 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.425 1.240 -1.163 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.496 0.349 -1.718 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.171 0.771 -1.768 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.717 1.993 -1.312 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.679 1.956 -1.573 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.035 0.802 -2.145 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.126 0.062 -2.269 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.643 2.898 -0.762 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.639 4.591 0.302 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.003 3.309 -0.195 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.804 0.921 -1.032 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.328 1.770 -0.805 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.408 -0.289 -0.997 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.777 -0.371 -1.070 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.434 0.391 -1.177 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.260 -1.624 -1.014 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.159 -2.363 -0.878 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.982 -1.592 -0.863 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.186 -3.909 -0.757 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.184 -4.559 0.167 0.00 0.00 +0.010 C ATOM 22 C LIG 1 5.727 -4.553 0.527 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.560 2.982 -1.262 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.263 3.739 -0.655 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.227 2.857 -1.380 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.535 2.619 -2.774 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.751 4.034 -0.709 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.642 1.464 -0.371 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.140 1.395 0.937 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.397 0.276 1.738 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -4.205 -0.767 1.268 0.00 0.00 -0.012 A ATOM 32 C LIG 1 -4.749 -0.661 -0.021 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -4.458 0.436 -0.843 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.340 2.391 1.440 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.033 3.137 2.446 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -4.511 -1.960 2.154 0.00 0.00 +0.145 C ATOM 37 C LIG 1 -5.905 -1.837 2.764 0.00 0.00 +0.043 C BRANCH 36 38 ATOM 38 O LIG 1 -4.427 -3.146 1.356 0.00 0.00 -0.375 OA ATOM 39 C LIG 1 -4.062 -4.298 2.104 0.00 0.00 +0.194 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 40 ATOM 40 O LIG 1 -5.086 0.518 -2.055 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.557 -0.432 -2.982 0.00 0.00 +0.277 C ENDBRANCH 33 40 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11