REMARK Name = BDB011253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 -0.002 1.358 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.211 -0.355 0.154 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.433 0.253 0.145 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.616 0.352 -0.753 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.432 1.350 0.016 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.828 1.708 1.249 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -3.206 2.468 2.124 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.574 1.009 1.272 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.434 0.855 2.056 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.656 1.897 -0.478 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.036 1.731 -1.820 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.239 2.258 -2.304 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.654 2.025 -3.960 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.082 2.964 -1.455 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.238 3.477 -1.900 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.731 3.149 -0.127 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.527 2.620 0.355 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.347 -0.969 -0.941 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.851 -1.693 0.155 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.525 -2.903 -0.034 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.706 -3.400 -1.321 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.529 -4.892 -1.554 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.220 -2.699 -2.421 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.543 -1.490 -2.232 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 1.970 -1.704 2.367 0.00 0.00 +0.129 A ATOM 26 C LIG 1 1.752 -0.445 1.769 0.00 0.00 +0.041 A ATOM 27 C LIG 1 2.826 0.436 1.578 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.119 0.052 1.943 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.337 -1.188 2.545 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.268 -2.065 2.750 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.267 0.967 1.755 0.00 0.00 +0.247 C ATOM 32 N LIG 1 5.464 1.555 0.511 0.00 0.00 -0.293 N ATOM 33 C LIG 1 6.545 2.531 0.368 0.00 0.00 +0.136 C ATOM 34 C LIG 1 6.356 3.377 -0.893 0.00 0.00 +0.179 C ATOM 35 O LIG 1 6.284 2.609 -2.104 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 5.855 1.255 -1.912 0.00 0.00 +0.179 C ATOM 37 C LIG 1 4.870 1.090 -0.749 0.00 0.00 +0.136 C ATOM 38 O LIG 1 6.007 1.167 2.715 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 1.014 -3.671 3.324 0.00 0.00 +0.277 C ATOM 40 O LIG 1 0.868 -2.503 2.527 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 0.404 -1.175 -0.892 0.00 0.00 +0.081 C ATOM 42 C LIG 1 0.326 -0.539 -2.281 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -0.113 -2.611 -0.896 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6