REMARK Name = BDB037138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.698 -0.357 2.580 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -1.708 -0.449 1.615 0.00 0.00 -0.181 N ATOM 3 H LIG 1 -1.502 -0.393 0.624 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.865 -0.539 3.774 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.115 1.045 0.437 0.00 0.00 +0.126 A ATOM 6 C LIG 1 3.234 0.475 1.074 0.00 0.00 +0.016 A ATOM 7 C LIG 1 3.045 -0.330 2.211 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.763 -0.580 2.696 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.651 -0.035 2.046 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.829 0.787 0.923 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 1.310 2.495 -1.289 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.393 1.839 -0.642 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 4.636 0.714 0.555 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 4.938 -0.055 -0.650 0.00 0.00 -0.267 N ATOM 15 N LIG 1 5.621 0.528 -1.660 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 5.774 -0.453 -2.551 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.230 -1.670 -2.109 0.00 0.00 +0.041 A ATOM 18 C LIG 1 4.713 -1.389 -0.867 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 -3.311 -0.687 2.000 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -3.419 -1.954 2.693 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.852 0.541 2.537 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.108 -0.921 0.421 0.00 0.00 +0.150 A ATOM 23 C LIG 1 -3.714 -0.236 -0.732 0.00 0.00 +0.153 A ATOM 24 C LIG 1 -4.345 -0.521 -1.951 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -5.395 -1.440 -2.004 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.807 -2.098 -0.848 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.161 -1.847 0.362 0.00 0.00 +0.032 A BRANCH 23 28 ATOM 28 O LIG 1 -2.648 0.620 -0.712 0.00 0.00 -0.432 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.032 1.960 -1.023 0.00 0.00 +0.541 C ATOM 30 F LIG 1 -3.747 2.458 0.010 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.881 2.678 -1.087 0.00 0.00 -0.166 F ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 8