REMARK Name = BDB025987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.399 -1.076 0.137 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.638 -0.118 0.244 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.961 -0.521 0.463 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.308 -1.880 0.604 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.262 -2.807 0.520 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.500 -4.120 0.670 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.061 -2.423 0.288 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.712 -2.697 -2.379 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.159 -1.244 -2.138 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.410 -1.092 -1.353 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.444 -2.061 -1.673 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.188 -0.779 0.082 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.297 -1.222 1.044 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.812 -1.267 0.619 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.709 -0.641 -0.137 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.979 -0.399 -1.577 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.714 -2.269 0.848 0.00 0.00 +0.079 A ATOM 18 N LIG 1 4.466 -1.332 1.466 0.00 0.00 -0.212 NA ATOM 19 C LIG 1 5.753 -1.660 1.691 0.00 0.00 +0.270 A ATOM 20 N LIG 1 6.375 -2.806 1.367 0.00 0.00 -0.220 NA ATOM 21 C LIG 1 5.592 -3.704 0.750 0.00 0.00 +0.116 A ATOM 22 C LIG 1 4.259 -3.486 0.463 0.00 0.00 +0.048 A BRANCH 19 23 ATOM 23 S LIG 1 6.756 -0.403 2.464 0.00 0.00 +0.029 S ATOM 24 O LIG 1 6.919 -0.749 3.868 0.00 0.00 -0.167 OA ATOM 25 O LIG 1 7.912 -0.149 1.618 0.00 0.00 -0.167 OA ATOM 26 C LIG 1 5.751 1.056 2.397 0.00 0.00 +0.204 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 0.243 1.235 0.152 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -0.763 1.333 0.034 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.021 2.360 0.269 0.00 0.00 +0.250 C ATOM 30 O LIG 1 2.222 2.431 0.486 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 0.220 3.607 0.132 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -0.204 4.147 -1.155 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -0.927 5.284 -1.182 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -1.290 5.981 0.078 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -1.957 7.007 0.064 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -0.832 5.400 1.234 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -1.066 5.885 2.093 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -0.091 4.245 1.271 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 0.202 3.429 -2.404 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -0.169 4.099 -3.526 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.381 2.205 -2.485 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.540 3.244 -2.489 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6