REMARK Name = BDB011823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 -0.885 0.898 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.333 -1.576 0.819 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.471 -2.592 0.128 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.365 -1.006 1.547 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.115 -0.081 2.607 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.360 1.106 2.445 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.178 1.934 3.571 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.728 1.619 4.814 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.479 0.464 4.963 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.196 1.523 1.182 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.104 2.874 0.786 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -0.425 3.745 1.480 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -1.671 -0.377 3.869 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.819 0.515 0.315 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.322 -1.445 0.136 0.00 0.00 +0.230 C ATOM 16 N LIG 1 1.969 -1.676 0.105 0.00 0.00 -0.301 N ATOM 17 H LIG 1 1.583 -2.460 -0.418 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.813 -0.533 0.799 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.167 -2.433 -0.699 0.00 0.00 +0.137 C ATOM 20 C LIG 1 4.694 -3.511 0.247 0.00 0.00 +0.034 C BRANCH 19 21 ATOM 21 N LIG 1 5.215 -1.661 -1.391 0.00 0.00 -0.306 NA ATOM 22 H LIG 1 5.737 -1.123 -0.694 0.00 0.00 +0.123 HD BRANCH 21 24 ATOM 23 C LIG 1 7.054 -1.566 -2.977 0.00 0.00 +0.020 C ATOM 24 C LIG 1 6.121 -2.474 -2.192 0.00 0.00 +0.078 C ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 25 ATOM 25 C LIG 1 -2.742 -1.476 1.316 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 -3.345 -0.869 0.046 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.513 -1.619 -1.168 0.00 0.00 -0.009 A ATOM 28 C LIG 1 -4.029 -0.970 -2.327 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -4.196 -1.715 -3.527 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -3.869 -3.069 -3.598 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -3.370 -3.710 -2.478 0.00 0.00 +0.002 A ATOM 32 BR LIG 1 -4.885 -0.950 -5.137 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -4.356 0.399 -2.234 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.213 1.118 -1.049 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.198 -2.996 -1.291 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.720 0.496 0.090 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -3.600 1.123 1.304 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -3.729 2.541 1.333 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 4 25 BRANCH 11 39 ATOM 39 C LIG 1 0.724 3.266 -0.530 0.00 0.00 +0.261 C BRANCH 39 40 ATOM 40 S LIG 1 -0.269 4.462 -1.397 0.00 0.00 -0.025 S ATOM 41 O LIG 1 -1.604 3.919 -1.575 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 0.502 4.851 -2.569 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -0.369 5.909 -0.362 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 11 39 TORSDOF 9