REMARK Name = BDB033602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.905 0.028 -2.410 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.630 0.987 -2.613 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.082 -0.739 -1.599 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -1.196 -0.318 -1.146 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -1.633 -1.377 -0.373 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -2.856 -1.423 0.288 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.686 -0.301 0.138 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -3.261 0.799 -0.638 0.00 0.00 +0.052 A ATOM 9 O LIG 1 -0.682 -2.347 -0.358 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -2.013 0.822 -1.286 0.00 0.00 +0.138 A ATOM 11 N LIG 1 0.401 -1.945 -1.120 0.00 0.00 -0.060 NA BRANCH 7 12 ATOM 12 C LIG 1 -5.030 -0.252 0.832 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 -4.970 0.558 2.040 0.00 0.00 -0.267 N ATOM 14 N LIG 1 -5.203 1.887 1.979 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -5.088 2.287 3.248 0.00 0.00 +0.134 A ATOM 16 C LIG 1 -4.784 1.226 4.119 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.716 0.117 3.310 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 10 18 ATOM 18 O LIG 1 -1.523 1.857 -2.036 0.00 0.00 -0.461 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.299 3.050 -2.088 0.00 0.00 +0.444 C ATOM 20 F LIG 1 -3.439 2.793 -2.777 0.00 0.00 -0.204 F ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 2.508 -0.311 -2.729 0.00 0.00 +0.082 S ATOM 22 O LIG 1 2.530 -1.560 -3.461 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 3.060 0.890 -3.325 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 4.109 -1.569 -0.857 0.00 0.00 +0.154 A ATOM 25 C LIG 1 3.272 -0.499 -1.158 0.00 0.00 +0.211 A ATOM 26 C LIG 1 3.046 0.444 -0.167 0.00 0.00 +0.246 A ATOM 27 N LIG 1 3.581 0.357 1.079 0.00 0.00 -0.210 NA ATOM 28 C LIG 1 4.398 -0.693 1.355 0.00 0.00 +0.114 A ATOM 29 C LIG 1 4.690 -1.664 0.407 0.00 0.00 +0.077 A BRANCH 28 30 ATOM 30 C LIG 1 5.010 -0.794 2.735 0.00 0.00 +0.390 C ATOM 31 F LIG 1 6.372 -0.865 2.702 0.00 0.00 -0.202 F ATOM 32 F LIG 1 4.602 -1.910 3.405 0.00 0.00 -0.202 F ENDBRANCH 28 30 BRANCH 24 34 ATOM 33 C LIG 1 3.843 -3.742 -1.595 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.486 -2.482 -1.802 0.00 0.00 -0.493 OA ENDBRANCH 24 34 BRANCH 26 35 ATOM 35 O LIG 1 2.239 1.529 -0.440 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 2.121 2.455 0.636 0.00 0.00 +0.279 C ENDBRANCH 26 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 10