REMARK Name = BDB029042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.667 2.176 3.841 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.021 1.875 2.582 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.544 0.824 1.815 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.504 0.141 2.166 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.837 0.627 0.565 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.987 -0.263 -0.535 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.005 0.077 -1.455 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.283 1.132 -0.950 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.778 1.463 0.283 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.271 2.454 1.051 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.928 2.620 2.162 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.941 -1.337 -0.764 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.631 -1.425 -1.985 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.566 -2.450 -2.223 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.801 -3.392 -1.215 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.109 -3.300 -0.006 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.348 -4.218 0.944 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.185 -2.289 0.230 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.243 -2.454 -3.553 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.873 -1.722 -4.468 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.295 -3.308 -3.728 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.505 -4.012 -3.029 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.681 -3.401 -4.658 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.692 -4.425 -1.377 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -6.684 -4.938 -0.544 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.222 1.847 -1.642 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 1.179 1.403 -1.257 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.418 1.330 0.104 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.675 1.650 0.721 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.023 1.218 -2.136 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.626 0.975 0.765 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.652 0.962 2.163 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.271 1.339 3.125 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.833 0.619 2.793 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.975 0.312 2.141 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.974 0.340 0.789 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.800 0.633 0.087 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 6.153 0.054 0.129 0.00 0.00 -0.315 N ATOM 39 C LIG 1 7.358 -0.182 0.924 0.00 0.00 +0.106 C ATOM 40 C LIG 1 8.478 -0.136 -0.116 0.00 0.00 +0.020 C ATOM 41 C LIG 1 7.991 0.940 -1.070 0.00 0.00 +0.020 C ATOM 42 C LIG 1 6.486 0.685 -1.153 0.00 0.00 +0.106 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7