REMARK Name = BDB026070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.187 -1.571 -0.224 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.264 -0.508 -0.047 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.056 -0.766 0.336 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.506 -2.081 0.546 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.404 -3.120 0.339 0.00 0.00 +0.135 A ATOM 6 F LIG 1 -0.035 -4.403 0.477 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.727 -2.875 -0.036 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.019 -1.861 2.271 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.144 -2.271 1.075 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.934 -2.901 -0.027 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.643 -4.099 0.442 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.031 -3.220 -1.174 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.810 -3.730 -2.399 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.174 -2.007 -1.649 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.514 -1.257 -0.566 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.395 -0.999 0.592 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.908 -2.287 0.938 0.00 0.00 +0.112 A ATOM 18 S LIG 1 2.401 -3.587 1.951 0.00 0.00 -0.075 S ATOM 19 C LIG 1 4.010 -3.013 1.911 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.094 -1.845 1.173 0.00 0.00 +0.133 A ATOM 21 N LIG 1 2.879 -1.458 0.608 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 5.364 -1.124 0.961 0.00 0.00 +0.265 C ATOM 23 N LIG 1 5.325 0.200 0.490 0.00 0.00 -0.296 N ATOM 24 C LIG 1 4.133 1.039 0.573 0.00 0.00 +0.132 C ATOM 25 O LIG 1 6.435 -1.696 1.178 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 6.587 0.816 0.051 0.00 0.00 +0.076 C ATOM 27 C LIG 1 6.433 1.719 -1.181 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.792 2.193 -1.705 0.00 0.00 +0.002 C ATOM 29 C LIG 1 8.848 2.358 -0.610 0.00 0.00 +0.000 C ATOM 30 C LIG 1 8.223 2.670 0.743 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.284 1.555 1.210 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -1.760 0.787 -0.318 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.727 0.764 -0.635 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.088 1.982 -0.270 0.00 0.00 +0.250 C ATOM 35 O LIG 1 0.075 2.183 0.049 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.938 3.123 -0.712 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -2.970 3.730 0.118 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -3.677 4.770 -0.369 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -3.414 5.292 -1.733 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -4.059 6.227 -2.188 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -2.415 4.660 -2.430 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -2.223 5.027 -3.356 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -1.685 3.606 -1.939 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.194 3.192 1.496 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.708 1.937 1.459 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.058 3.142 2.231 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.080 3.942 2.204 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7