REMARK Name = BDB023263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.311 -0.042 -1.321 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.979 -0.309 -2.239 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.453 0.229 -0.248 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.872 0.468 0.875 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.952 0.128 -0.595 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.865 0.181 0.429 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.106 0.071 -0.112 0.00 0.00 +0.140 A ATOM 8 C LIG 1 3.017 -0.057 -1.488 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.212 -0.185 -2.205 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.437 -0.178 -1.530 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.499 -0.036 -0.135 0.00 0.00 +0.036 A ATOM 12 F LIG 1 4.194 -0.319 -3.539 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.306 0.081 0.599 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.631 -0.018 -1.795 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.744 -0.042 0.528 0.00 0.00 -0.324 N ATOM 16 C LIG 1 8.033 0.287 -0.009 0.00 0.00 +0.143 C ATOM 17 C LIG 1 8.539 0.414 1.436 0.00 0.00 +0.200 C ATOM 18 F LIG 1 9.236 -0.643 1.923 0.00 0.00 -0.242 F ATOM 19 C LIG 1 7.055 0.489 1.824 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -2.910 0.434 -1.358 0.00 0.00 +0.077 S ATOM 21 O LIG 1 -3.327 0.069 -2.698 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.928 1.805 -0.900 0.00 0.00 -0.150 OA BRANCH 20 32 ATOM 23 C LIG 1 -7.547 2.382 -0.518 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -6.932 1.141 0.054 0.00 0.00 +0.039 A ATOM 25 N LIG 1 -5.678 0.830 -0.350 0.00 0.00 -0.250 NA ATOM 26 C LIG 1 -5.059 -0.267 0.138 0.00 0.00 +0.098 A ATOM 27 C LIG 1 -5.725 -1.116 1.051 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -5.106 -2.278 1.542 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -3.825 -2.625 1.130 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -3.151 -1.804 0.234 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -7.023 -0.780 1.455 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.763 -0.630 -0.236 0.00 0.00 +0.134 A ATOM 33 C LIG 1 -7.635 0.361 0.955 0.00 0.00 +0.023 A ENDBRANCH 20 32 ENDBRANCH 1 20 TORSDOF 4