REMARK Name = BDB036508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.486 1.776 -0.645 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.084 0.697 0.065 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.322 -0.041 0.982 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.008 0.335 1.144 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.619 1.373 0.469 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.952 1.361 0.959 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.129 0.393 1.862 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.908 -0.249 1.977 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.138 2.121 -0.453 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.813 3.540 -2.229 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.337 2.426 -1.516 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.453 0.416 -0.196 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.804 1.076 -0.888 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.299 -0.521 0.285 0.00 0.00 +0.145 A ATOM 15 N LIG 1 4.046 -1.485 1.177 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 5.208 -2.138 1.311 0.00 0.00 -0.279 N ATOM 17 H LIG 1 5.248 -2.921 1.954 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 6.202 -1.633 0.532 0.00 0.00 +0.047 A ATOM 19 C LIG 1 5.651 -0.575 -0.145 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.660 -2.141 0.457 0.00 0.00 +0.112 C ATOM 21 C LIG 1 8.340 -2.338 -0.851 0.00 0.00 +0.258 C ATOM 22 F LIG 1 7.733 -2.020 -2.043 0.00 0.00 -0.205 F ATOM 23 F LIG 1 9.682 -2.066 -0.987 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.904 -3.532 -0.091 0.00 0.00 +0.091 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 25 ATOM 25 N LIG 1 -2.945 2.234 0.537 0.00 0.00 -0.196 N ATOM 26 H LIG 1 -2.794 2.801 -0.290 0.00 0.00 +0.175 HD BRANCH 25 27 ATOM 27 S LIG 1 -4.571 2.046 0.898 0.00 0.00 +0.081 S ATOM 28 O LIG 1 -5.271 2.966 0.020 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -4.704 2.169 2.334 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.968 0.412 0.347 0.00 0.00 +0.191 A ATOM 31 C LIG 1 -4.596 0.019 -0.948 0.00 0.00 +0.150 A ATOM 32 C LIG 1 -4.841 -1.286 -1.389 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -5.514 -2.184 -0.565 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.935 -1.782 0.701 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -5.650 -0.492 1.166 0.00 0.00 +0.150 A BRANCH 31 36 ATOM 36 O LIG 1 -3.935 0.885 -1.784 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -4.769 1.267 -2.882 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 35 38 ATOM 38 O LIG 1 -6.163 -0.122 2.378 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -5.432 -0.714 3.454 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9