REMARK Name = BDB054024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 -1.898 0.057 0.00 0.00 +0.040 A ATOM 2 N LIG 1 -2.970 -1.256 0.854 0.00 0.00 -0.264 N ATOM 3 N LIG 1 -4.072 -1.999 1.092 0.00 0.00 -0.175 NA ATOM 4 C LIG 1 -3.868 -3.134 0.414 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -2.619 -3.118 -0.246 0.00 0.00 +0.048 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.908 -4.218 0.426 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -5.465 -4.478 -0.975 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -4.366 -5.511 1.038 0.00 0.00 +0.014 C ENDBRANCH 4 6 BRANCH 1 9 ATOM 9 C LIG 1 -0.742 -1.327 -0.377 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 0.354 -1.558 0.658 0.00 0.00 +0.103 C BRANCH 10 13 ATOM 11 N LIG 1 2.596 -0.827 1.288 0.00 0.00 -0.190 N ATOM 12 H LIG 1 2.422 -1.244 2.198 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 1.631 -0.844 0.273 0.00 0.00 +0.232 C ATOM 14 O LIG 1 1.803 -0.300 -0.807 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 S LIG 1 4.163 -0.315 1.100 0.00 0.00 +0.045 S ATOM 16 O LIG 1 4.743 -0.454 2.420 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 4.731 -1.002 -0.036 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 3.972 1.435 0.750 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 5.281 2.212 0.852 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 6.262 1.903 -0.281 0.00 0.00 +0.001 C BRANCH 20 22 ATOM 21 C LIG 1 8.476 2.500 -1.328 0.00 0.00 +0.004 C ATOM 22 C LIG 1 7.494 2.806 -0.208 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 -2.865 0.054 1.499 0.00 0.00 +0.180 C BRANCH 23 24 ATOM 24 C LIG 1 -3.054 1.199 0.531 0.00 0.00 -0.008 A ATOM 25 C LIG 1 -2.106 2.221 0.367 0.00 0.00 +0.046 A ATOM 26 CL LIG 1 -0.618 2.250 1.249 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -2.334 3.269 -0.532 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -3.515 3.325 -1.287 0.00 0.00 +0.056 A ATOM 29 C LIG 1 -4.473 2.321 -1.110 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -4.246 1.274 -0.213 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -3.762 4.471 -2.237 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -4.598 4.148 -3.262 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.621 4.933 -2.819 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.325 5.542 -1.615 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 12