REMARK Name = BDB031967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 0.688 -3.403 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.714 0.599 -2.089 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.789 1.405 -1.819 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -2.213 2.267 -2.657 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.452 1.324 -0.649 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.506 2.308 -0.388 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.052 0.434 0.257 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -0.930 -0.436 0.020 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.264 -0.343 -1.150 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.656 -1.455 0.992 0.00 0.00 +0.251 C ATOM 11 N LIG 1 0.330 -2.440 0.971 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.204 -3.000 2.137 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.430 -1.471 2.034 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 1.256 -3.367 0.952 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.922 -4.812 0.574 0.00 0.00 +0.024 C ATOM 16 C LIG 1 2.000 -4.051 -0.126 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -2.625 0.424 1.531 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -1.969 0.540 2.354 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.998 0.362 1.887 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.446 0.712 3.148 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.502 1.223 4.002 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.757 0.574 3.558 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.719 0.066 2.708 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.735 -0.165 3.288 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.295 -0.291 1.438 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.987 -0.147 1.046 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.841 -1.078 -1.550 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 2.129 -0.493 -1.486 0.00 0.00 +0.130 A ATOM 29 C LIG 1 2.389 0.678 -0.801 0.00 0.00 +0.070 A ATOM 30 C LIG 1 3.672 1.222 -0.766 0.00 0.00 +0.053 A ATOM 31 C LIG 1 4.689 0.567 -1.430 0.00 0.00 +0.025 A ATOM 32 C LIG 1 4.453 -0.607 -2.124 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.165 -1.108 -2.131 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 N LIG 1 3.958 2.418 -0.063 0.00 0.00 -0.207 N ATOM 35 H LIG 1 3.282 3.226 -0.079 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.415 2.596 0.841 0.00 0.00 +0.107 S ATOM 37 O LIG 1 5.978 1.243 1.200 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.205 3.326 2.131 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 6.611 3.422 -0.087 0.00 0.00 -0.191 NA ATOM 40 H LIG 1 6.921 4.299 0.332 0.00 0.00 +0.146 HD ATOM 41 H LIG 1 7.330 2.809 -0.500 0.00 0.00 +0.146 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 9