REMARK Name = BDB052050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.441 -0.836 -0.835 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.356 -1.153 -1.833 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.498 -1.465 -3.296 0.00 0.00 -0.060 S ATOM 4 C LIG 1 0.981 -1.121 -2.506 0.00 0.00 +0.140 A ATOM 5 N LIG 1 0.887 -0.811 -1.234 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.369 0.188 3.211 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -1.975 -0.919 2.612 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.680 -1.270 1.290 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.776 -0.506 0.545 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.154 0.592 1.155 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.452 0.941 2.478 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -1.215 1.575 5.135 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -1.750 0.418 4.504 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.820 -1.203 -1.838 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.565 -0.086 -1.443 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.962 -0.134 -1.432 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.639 -1.291 -1.818 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.904 -2.408 -2.216 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.504 -2.364 -2.224 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -7.002 -1.202 -1.761 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.739 -2.348 -2.167 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 2.515 -1.195 -3.358 0.00 0.00 -0.061 S BRANCH 22 23 ATOM 23 C LIG 1 3.572 -0.456 -2.118 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.631 0.923 -1.858 0.00 0.00 +0.058 A ATOM 25 CL LIG 1 2.665 2.072 -2.726 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 4.492 1.431 -0.874 0.00 0.00 +0.066 A ATOM 27 C LIG 1 5.303 0.570 -0.137 0.00 0.00 +0.123 A ATOM 28 C LIG 1 5.262 -0.799 -0.406 0.00 0.00 +0.047 A ATOM 29 C LIG 1 4.407 -1.310 -1.386 0.00 0.00 +0.020 A BRANCH 27 30 ATOM 30 O LIG 1 6.183 0.927 0.846 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 6.126 2.249 1.356 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 6.875 3.313 0.554 0.00 0.00 +0.343 C ATOM 33 O LIG 1 7.429 3.136 -0.520 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 6.859 4.531 1.156 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 6.403 4.557 2.018 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10