REMARK Name = BDB052004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.630 0.606 0.056 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.734 -0.738 0.396 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.176 -1.327 0.840 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.499 0.227 0.561 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.361 1.153 0.191 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.885 -1.638 0.473 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -4.016 -1.305 1.221 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -5.118 -2.171 1.264 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -5.043 -3.380 0.540 0.00 0.00 +0.071 A ATOM 10 C LIG 1 -6.133 -4.239 0.583 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -7.283 -3.933 1.316 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -7.353 -2.740 2.027 0.00 0.00 +0.001 A ATOM 13 N LIG 1 -3.961 -3.717 -0.182 0.00 0.00 -0.254 NA ATOM 14 C LIG 1 -6.274 -1.859 2.002 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.917 -2.853 -0.202 0.00 0.00 +0.120 A ENDBRANCH 2 6 BRANCH 1 19 ATOM 16 C LIG 1 -4.835 3.151 -1.187 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -3.904 3.587 -0.246 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.858 2.744 0.150 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.733 1.455 -0.383 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -3.658 1.030 -1.342 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -4.705 1.872 -1.733 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 -6.053 5.192 -1.164 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.901 3.867 -1.657 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 4 24 ATOM 24 C LIG 1 1.964 0.468 0.779 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.669 -0.246 -0.238 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.032 -0.164 -0.226 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.808 0.570 0.671 0.00 0.00 +0.052 A ATOM 28 C LIG 1 6.212 0.568 0.572 0.00 0.00 -0.005 A ATOM 29 C LIG 1 7.028 1.369 1.551 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.837 -0.167 -0.451 0.00 0.00 +0.124 A ATOM 31 C LIG 1 6.059 -0.913 -1.337 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.666 -0.904 -1.224 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 8.207 -0.133 -0.463 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.861 -0.407 -1.703 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 9.289 -1.863 -1.806 0.00 0.00 +0.343 C ATOM 36 O LIG 1 9.714 -2.381 -2.828 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.175 -2.539 -0.637 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 8.800 -1.956 0.059 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10