REMARK Name = BDB028933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.659 -4.140 1.429 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.958 -3.163 0.627 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.330 -1.818 0.767 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.212 -1.431 1.530 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.573 -0.928 -0.092 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.562 0.481 -0.303 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.622 0.720 -1.295 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.073 -0.483 -1.673 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.638 -1.488 -0.936 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.293 -2.794 -1.052 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.979 -3.571 -0.269 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.316 1.546 0.341 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.929 2.549 -0.418 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.675 3.563 0.203 0.00 0.00 +0.081 A ATOM 15 C LIG 1 5.777 3.597 1.597 0.00 0.00 +0.164 A ATOM 16 C LIG 1 5.165 2.597 2.345 0.00 0.00 +0.166 A ATOM 17 F LIG 1 5.257 2.607 3.680 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.442 1.579 1.732 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 6.338 4.559 -0.670 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.882 4.877 -1.763 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.514 5.091 -0.205 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.029 5.620 -0.900 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.086 4.547 0.438 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.440 4.584 2.276 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 6.573 5.343 1.675 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.074 -0.670 -2.712 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.342 -0.673 -2.166 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.595 -1.656 -1.239 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.196 -2.231 -0.964 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.161 0.145 -2.576 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.810 -1.911 -0.550 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.821 -2.860 0.472 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.413 -3.744 0.935 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.011 -3.088 1.138 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.172 -2.458 0.856 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.180 -1.540 -0.135 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.012 -1.258 -0.850 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.377 -0.937 -0.446 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -5.458 0.363 -1.124 0.00 0.00 +0.138 C ATOM 40 C LIG 1 -6.871 0.875 -0.823 0.00 0.00 +0.140 C ATOM 41 C LIG 1 -7.622 -0.306 -0.237 0.00 0.00 +0.039 C ATOM 42 C LIG 1 -8.579 0.349 0.728 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -7.812 1.565 1.206 0.00 0.00 +0.160 C ATOM 44 O LIG 1 -6.877 1.908 0.177 0.00 0.00 -0.375 OA ATOM 45 C LIG 1 -6.524 -1.143 0.425 0.00 0.00 +0.112 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7