REMARK Name = BDB023249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.195 0.768 -0.482 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 1.415 1.101 0.397 0.00 0.00 +0.298 C ATOM 3 N LIG 1 1.843 1.551 1.649 0.00 0.00 -0.179 N ATOM 4 H LIG 1 1.202 1.740 2.408 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.029 1.039 0.271 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -0.542 0.480 -0.874 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.898 0.521 -0.787 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -2.282 1.104 0.408 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -3.654 1.230 0.658 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.580 0.769 -0.283 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.164 0.172 -1.483 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -4.090 1.790 1.795 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.788 0.051 -1.752 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -1.079 1.438 1.085 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -5.115 -0.274 -2.427 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -6.470 -0.679 -2.175 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -6.457 -1.292 -3.579 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -4.932 -1.276 -3.440 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 S LIG 1 3.420 1.865 2.055 0.00 0.00 +0.078 S ATOM 20 O LIG 1 3.973 2.802 1.106 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 3.361 2.215 3.462 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 4.214 0.276 1.950 0.00 0.00 +0.150 A ATOM 23 C LIG 1 4.962 -0.118 0.830 0.00 0.00 +0.157 A ATOM 24 C LIG 1 5.581 -1.375 0.852 0.00 0.00 +0.048 A ATOM 25 C LIG 1 5.449 -2.223 1.956 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.706 -1.823 3.062 0.00 0.00 +0.002 A ATOM 27 C LIG 1 4.093 -0.573 3.064 0.00 0.00 +0.032 A BRANCH 23 28 ATOM 28 O LIG 1 5.072 0.755 -0.211 0.00 0.00 -0.404 OA BRANCH 28 29 ATOM 29 C LIG 1 5.355 0.236 -1.500 0.00 0.00 +0.575 C ATOM 30 F LIG 1 5.127 1.191 -2.427 0.00 0.00 -0.133 F ATOM 31 F LIG 1 6.657 -0.121 -1.584 0.00 0.00 -0.133 F ATOM 32 F LIG 1 4.588 -0.836 -1.792 0.00 0.00 -0.133 F ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 19 22 ENDBRANCH 3 19 TORSDOF 6