REMARK Name = BDB039887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.161 -1.090 -0.212 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -0.667 0.108 0.300 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -0.029 0.819 0.650 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.864 -1.984 -0.658 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 5.685 0.059 0.349 0.00 0.00 +0.069 A ATOM 6 C LIG 1 4.360 0.515 0.522 0.00 0.00 +0.187 A ATOM 7 F LIG 1 4.088 1.741 0.994 0.00 0.00 -0.200 F ATOM 8 C LIG 1 3.307 -0.326 0.162 0.00 0.00 +0.173 A ATOM 9 C LIG 1 3.479 -1.601 -0.355 0.00 0.00 +0.024 A ATOM 10 C LIG 1 2.174 -2.109 -0.584 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.284 -1.123 -0.197 0.00 0.00 +0.192 A ATOM 12 C LIG 1 4.786 -2.079 -0.523 0.00 0.00 +0.013 A ATOM 13 O LIG 1 1.978 -0.030 0.257 0.00 0.00 -0.447 OA ATOM 14 C LIG 1 5.860 -1.243 -0.166 0.00 0.00 +0.027 A BRANCH 5 16 ATOM 15 C LIG 1 7.710 1.078 -0.463 0.00 0.00 +0.129 C ATOM 16 N LIG 1 6.838 0.805 0.686 0.00 0.00 -0.334 N ATOM 17 C LIG 1 6.662 1.949 1.583 0.00 0.00 +0.129 C ENDBRANCH 5 16 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 S LIG 1 -2.258 0.358 0.692 0.00 0.00 +0.075 S ATOM 19 O LIG 1 -2.301 1.687 1.266 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -2.689 -0.803 1.436 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.113 0.454 -0.867 0.00 0.00 +0.116 A ATOM 22 C LIG 1 -4.490 0.169 -0.951 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -5.095 0.224 -2.223 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.366 0.567 -3.364 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -3.015 0.873 -3.258 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.388 0.822 -2.014 0.00 0.00 +0.029 A BRANCH 22 27 ATOM 27 C LIG 1 -5.344 -0.133 0.206 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -5.821 -1.434 0.426 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.648 -1.718 1.515 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.013 -0.702 2.396 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.552 0.596 2.190 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.724 0.879 1.101 0.00 0.00 +0.008 A ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 2 18 TORSDOF 5