REMARK Name = BDB031997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.379 1.104 0.516 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -1.361 1.934 1.572 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.184 2.736 2.034 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.623 2.118 2.348 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.612 2.836 3.346 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -3.760 1.463 1.879 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -5.017 1.729 2.575 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -3.759 0.589 0.781 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -2.598 0.445 0.098 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.567 -0.478 -1.069 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.802 0.067 -2.306 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.700 -0.599 -3.066 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.366 -1.680 -0.925 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.889 1.454 -2.624 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -4.180 2.212 -2.489 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -3.640 1.897 -3.851 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -4.939 -0.061 0.405 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -5.013 -0.165 -0.611 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -5.339 -1.317 0.957 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -6.344 -2.049 0.301 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.841 -1.585 -0.857 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.834 -3.250 0.805 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.324 -3.735 2.005 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -7.036 -5.525 2.782 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.341 -3.022 2.692 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.858 -1.814 2.174 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 -0.282 0.901 -0.306 0.00 0.00 -0.453 OA BRANCH 27 31 ATOM 28 C LIG 1 3.123 -0.433 0.056 0.00 0.00 +0.071 A ATOM 29 C LIG 1 2.038 0.364 -0.347 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 2.309 1.710 -1.410 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 0.749 0.095 0.137 0.00 0.00 +0.149 A ATOM 32 C LIG 1 0.546 -0.992 0.996 0.00 0.00 +0.048 A ATOM 33 C LIG 1 1.627 -1.782 1.394 0.00 0.00 +0.006 A ATOM 34 C LIG 1 2.911 -1.501 0.930 0.00 0.00 +0.026 A BRANCH 28 35 ATOM 35 N LIG 1 4.457 -0.185 -0.444 0.00 0.00 -0.205 N ATOM 36 H LIG 1 4.495 0.746 -0.866 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.963 -1.269 -1.638 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.354 -0.852 -2.876 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 4.891 -2.620 -1.143 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 6.564 -0.827 -1.713 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 6.721 0.079 -2.156 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 7.406 -1.064 -0.525 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 C LIG 1 8.844 -0.657 -0.855 0.00 0.00 +0.176 C BRANCH 43 45 ATOM 44 C LIG 1 10.172 1.181 -1.508 0.00 0.00 +0.194 C ATOM 45 O LIG 1 8.862 0.743 -1.171 0.00 0.00 -0.382 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 12