REMARK Name = BDB001169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.357 -0.645 0.177 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -3.655 -1.082 -0.109 0.00 0.00 +0.306 C ATOM 3 N LIG 1 -3.750 -1.929 -1.189 0.00 0.00 -0.268 N ATOM 4 H LIG 1 -2.965 -1.934 -1.825 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -4.616 -0.704 0.558 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.894 -2.616 -1.667 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -4.819 -3.244 -2.931 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -3.339 -3.133 -3.845 0.00 0.00 -0.080 Cl ATOM 9 C LIG 1 -5.927 -3.941 -3.439 0.00 0.00 +0.061 A ATOM 10 CL LIG 1 -5.907 -4.720 -4.984 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 -7.105 -4.023 -2.693 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -7.178 -3.416 -1.442 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -6.079 -2.718 -0.932 0.00 0.00 +0.025 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -1.135 -1.277 -0.345 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -0.622 -0.626 -1.635 0.00 0.00 +0.024 C BRANCH 15 16 ATOM 16 C LIG 1 0.238 0.625 -1.419 0.00 0.00 +0.036 C BRANCH 16 20 ATOM 17 C LIG 1 4.063 -0.171 0.431 0.00 0.00 +0.122 A ATOM 18 C LIG 1 3.795 -0.645 -0.849 0.00 0.00 +0.046 A ATOM 19 C LIG 1 2.559 -0.381 -1.448 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.572 0.347 -0.769 0.00 0.00 -0.047 A ATOM 21 C LIG 1 1.845 0.804 0.524 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.077 0.533 1.123 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 5.226 -0.378 1.115 0.00 0.00 -0.475 OA BRANCH 23 25 ATOM 24 C LIG 1 7.489 -0.038 1.615 0.00 0.00 +0.067 C ATOM 25 C LIG 1 6.487 -0.165 0.452 0.00 0.00 +0.200 C ATOM 26 C LIG 1 6.500 1.155 -0.343 0.00 0.00 +0.067 C BRANCH 25 27 ATOM 27 C LIG 1 6.964 -1.378 -0.390 0.00 0.00 +0.348 C ATOM 28 O LIG 1 6.428 -2.479 -0.396 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 8.084 -1.161 -1.128 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 8.500 -0.284 -1.031 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 31 ATOM 31 C LIG 1 -2.202 0.327 1.268 0.00 0.00 +0.114 C BRANCH 31 32 ATOM 32 C LIG 1 -2.773 1.713 0.932 0.00 0.00 +0.058 C BRANCH 32 33 ATOM 33 C LIG 1 -2.424 2.737 1.987 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -3.165 2.911 3.165 0.00 0.00 +0.047 A ATOM 35 CL LIG 1 -4.573 1.970 3.510 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -2.781 3.865 4.118 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.648 4.651 3.914 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.898 4.486 2.751 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -1.290 3.540 1.807 0.00 0.00 +0.128 A ATOM 40 F LIG 1 -0.544 3.402 0.700 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12