REMARK Name = BDB031994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.576 0.538 0.190 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.092 1.792 0.121 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.865 2.433 1.081 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.540 2.663 -1.009 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.102 3.810 -1.095 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.444 2.116 -1.913 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -1.779 2.919 -3.087 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.027 0.851 -1.764 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.605 0.077 -0.732 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.214 -1.288 -0.602 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.641 -1.611 0.668 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.467 -0.957 1.422 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.358 -2.018 -1.580 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.198 -2.885 0.986 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -2.333 -3.962 1.582 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -3.393 -3.304 2.417 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.992 0.416 -2.681 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.919 -0.604 -2.830 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.383 0.705 -2.540 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.306 -0.025 -3.309 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.866 -1.016 -4.101 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.673 0.237 -3.270 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.140 1.266 -2.459 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.175 1.678 -2.382 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.248 2.026 -1.703 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.876 1.752 -1.751 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 -0.225 -0.389 1.163 0.00 0.00 -0.453 OA BRANCH 27 31 ATOM 28 C LIG 1 3.326 -1.439 0.686 0.00 0.00 +0.071 A ATOM 29 C LIG 1 2.006 -1.091 0.335 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 1.548 -1.198 -1.334 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 1.096 -0.741 1.344 0.00 0.00 +0.149 A ATOM 32 C LIG 1 1.493 -0.804 2.688 0.00 0.00 +0.048 A ATOM 33 C LIG 1 2.799 -1.153 3.028 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.718 -1.457 2.027 0.00 0.00 +0.026 A BRANCH 28 35 ATOM 35 N LIG 1 4.319 -1.708 -0.329 0.00 0.00 -0.205 N ATOM 36 H LIG 1 3.869 -2.018 -1.196 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.278 -0.384 -0.752 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.492 0.823 -0.699 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.037 -0.766 -1.917 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 6.353 -0.404 0.540 0.00 0.00 -0.177 NA ATOM 41 H LIG 1 6.943 -1.229 0.420 0.00 0.00 +0.149 HD BRANCH 40 43 ATOM 42 C LIG 1 8.043 0.699 1.906 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.166 0.824 0.673 0.00 0.00 +0.104 C ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10