REMARK Name = BDB028935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.530 1.000 1.462 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.737 1.655 0.279 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.855 1.114 -0.320 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.282 1.666 -1.589 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.464 2.712 -2.034 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.356 3.140 -1.315 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.801 3.338 -3.294 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.258 1.256 -2.211 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.351 0.088 0.532 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.052 2.654 -0.179 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.503 0.046 1.629 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.491 -0.801 0.390 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.393 -0.977 1.453 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.503 -1.835 1.339 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.698 -2.519 0.136 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -4.798 -2.341 -0.916 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -4.999 -3.013 -2.060 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -3.702 -1.496 -0.802 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.397 -1.948 2.528 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.169 -1.334 3.564 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.486 -2.761 2.432 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.099 -2.855 3.229 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.679 -3.281 1.582 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.756 -3.375 -0.057 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -6.677 -3.716 -0.971 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.532 1.298 2.405 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.467 1.143 0.941 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.962 1.876 0.436 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.826 0.597 2.041 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.232 -0.345 2.717 0.00 0.00 -0.274 OA BRANCH 27 38 ATOM 31 C LIG 1 9.122 -2.062 -0.889 0.00 0.00 +0.073 C ATOM 32 C LIG 1 7.837 -1.356 -0.633 0.00 0.00 +0.076 A ATOM 33 S LIG 1 6.861 -1.810 0.703 0.00 0.00 -0.072 S ATOM 34 C LIG 1 5.708 -0.605 0.271 0.00 0.00 +0.041 A ATOM 35 C LIG 1 6.156 0.060 -0.869 0.00 0.00 +0.080 A ATOM 36 C LIG 1 5.367 1.094 -1.402 0.00 0.00 +0.050 A ATOM 37 C LIG 1 4.158 1.427 -0.781 0.00 0.00 +0.064 A ATOM 38 C LIG 1 3.704 0.752 0.367 0.00 0.00 +0.053 A ATOM 39 CL LIG 1 3.242 2.719 -1.484 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 4.493 -0.276 0.903 0.00 0.00 +0.042 A ATOM 41 N LIG 1 7.368 -0.376 -1.374 0.00 0.00 -0.244 NA ENDBRANCH 27 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6