REMARK Name = BDB030457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.040 -3.242 -0.853 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.300 -2.112 -0.297 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.934 -2.315 -0.095 0.00 0.00 +0.256 A ATOM 4 O LIG 1 -0.371 -3.397 -0.255 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.140 -1.137 0.352 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.771 0.034 0.511 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.187 0.190 0.243 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.960 -0.888 -0.060 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.809 1.555 0.362 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -2.018 2.583 -0.112 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.162 2.362 -0.605 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.952 1.714 0.781 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.468 3.938 -0.132 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -2.100 4.878 0.981 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -1.500 5.062 -0.382 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 8 16 ATOM 16 N LIG 1 -4.349 -0.788 -0.208 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -4.660 0.193 -0.259 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.299 -1.425 0.650 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -6.668 -1.247 0.382 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -7.044 -0.471 -0.648 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -7.657 -1.848 1.155 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -7.282 -2.652 2.225 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -8.738 -3.563 3.395 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.932 -2.849 2.519 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.947 -2.238 1.733 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 8 16 BRANCH 5 26 ATOM 26 C LIG 1 1.319 -1.341 0.649 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 C LIG 1 2.197 -1.158 -0.564 0.00 0.00 -0.006 A ATOM 28 C LIG 1 2.659 0.112 -0.922 0.00 0.00 +0.149 A ATOM 29 F LIG 1 2.316 1.177 -0.177 0.00 0.00 -0.203 F ATOM 30 C LIG 1 3.465 0.303 -2.050 0.00 0.00 +0.084 A ATOM 31 C LIG 1 3.807 -0.790 -2.843 0.00 0.00 +0.027 A ATOM 32 C LIG 1 3.344 -2.063 -2.507 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.544 -2.247 -1.375 0.00 0.00 +0.007 A BRANCH 30 34 ATOM 34 N LIG 1 3.953 1.615 -2.352 0.00 0.00 -0.204 N ATOM 35 H LIG 1 3.429 2.363 -1.898 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.594 1.905 -2.138 0.00 0.00 +0.110 S ATOM 37 O LIG 1 6.374 0.935 -2.868 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.789 3.325 -2.305 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 5.728 1.626 -0.480 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.112 2.470 -0.049 0.00 0.00 +0.150 HD BRANCH 39 41 ATOM 41 C LIG 1 6.434 0.399 -0.086 0.00 0.00 +0.078 C ATOM 42 C LIG 1 6.830 0.184 1.347 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.883 0.422 0.304 0.00 0.00 +0.022 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 10