REMARK Name = BDB045102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.203 1.845 0.707 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -0.813 0.615 0.780 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -1.860 0.128 0.083 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.337 0.707 -0.608 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.411 -1.124 0.347 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.679 -1.467 -0.399 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -4.500 -2.546 0.298 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.629 -3.726 0.689 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -2.478 -3.272 1.557 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -2.052 -3.979 2.468 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.844 -1.960 1.252 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.557 -1.627 2.005 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.163 -0.183 1.752 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.838 0.598 2.292 0.00 0.00 +0.089 A ATOM 15 N LIG 1 0.812 1.810 1.646 0.00 0.00 -0.354 N ATOM 16 H LIG 1 1.465 2.572 1.789 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.594 -2.531 1.640 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.185 -2.316 0.428 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.238 -3.175 0.312 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.270 -3.998 1.421 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.220 -3.581 2.277 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.294 -3.177 -1.075 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 3.597 -1.477 -1.245 0.00 0.00 +0.176 A ATOM 24 N LIG 1 2.667 -0.515 -0.954 0.00 0.00 -0.317 N ATOM 25 H LIG 1 1.745 -0.670 -0.571 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 3.230 0.696 -1.225 0.00 0.00 +0.158 A ATOM 27 C LIG 1 4.500 0.399 -1.702 0.00 0.00 +0.109 A ATOM 28 C LIG 1 5.319 1.471 -2.071 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.790 2.757 -1.927 0.00 0.00 +0.022 A ATOM 30 C LIG 1 3.497 2.912 -1.433 0.00 0.00 +0.113 A ATOM 31 N LIG 1 2.667 1.907 -1.061 0.00 0.00 -0.236 NA ATOM 32 N LIG 1 4.713 -0.958 -1.717 0.00 0.00 -0.220 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -0.431 3.005 -0.115 0.00 0.00 +0.357 C ATOM 34 O LIG 1 0.174 4.066 -0.003 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.424 2.762 -1.019 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -2.760 4.760 -1.290 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -1.725 3.842 -1.912 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6