REMARK Name = BDB058996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.049 0.069 1.523 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.238 -1.056 1.403 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.666 -2.207 1.419 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.230 -0.823 1.249 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.046 -1.915 0.924 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.429 -1.756 0.779 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -2.981 -0.483 0.982 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.183 0.627 1.325 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.787 0.456 1.438 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.132 1.591 1.820 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.512 1.386 1.209 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.841 1.927 1.539 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -3.236 2.370 2.824 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -3.016 1.528 4.052 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.848 3.627 2.960 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -4.076 4.422 1.843 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -4.661 5.617 1.993 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.708 3.995 0.576 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -3.095 2.752 0.425 0.00 0.00 +0.011 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 3.498 -0.100 1.526 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 4.584 -0.986 -2.021 0.00 0.00 +0.124 A ATOM 22 C LIG 1 5.166 0.217 -2.436 0.00 0.00 +0.091 A ATOM 23 C LIG 1 5.221 1.314 -1.576 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.687 1.202 -0.290 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.100 0.005 0.144 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.052 -1.087 -0.735 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 4.053 -3.237 -2.575 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.594 -1.979 -2.964 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 5.758 2.538 -1.864 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 6.341 2.695 -3.153 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -3.299 -2.930 0.395 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 N LIG 1 -3.745 -2.844 -0.985 0.00 0.00 -0.305 N ATOM 33 C LIG 1 -4.884 -2.208 -1.396 0.00 0.00 +0.149 C ATOM 34 N LIG 1 -5.892 -1.799 -0.724 0.00 0.00 -0.280 NA ATOM 35 H LIG 1 -5.776 -2.027 0.260 0.00 0.00 +0.189 HD ATOM 36 S LIG 1 -4.894 -1.968 -3.137 0.00 0.00 -0.089 S ATOM 37 C LIG 1 -3.490 -3.093 -3.361 0.00 0.00 +0.096 C ATOM 38 C LIG 1 -2.740 -3.014 -2.036 0.00 0.00 +0.118 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7