REMARK Name = BDB053281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.144 -1.654 2.499 0.00 0.00 +0.050 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.604 -2.022 1.687 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.449 -1.279 1.863 0.00 0.00 +0.014 A ATOM 4 S LIG 1 -1.677 0.295 1.221 0.00 0.00 -0.072 S ATOM 5 C LIG 1 -3.275 -0.113 0.733 0.00 0.00 +0.109 A ATOM 6 N LIG 1 -3.634 -1.342 1.053 0.00 0.00 -0.243 NA BRANCH 5 7 ATOM 7 C LIG 1 -4.160 0.845 0.037 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -5.492 0.472 -0.215 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -6.381 1.332 -0.869 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.961 2.600 -1.290 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.632 2.978 -1.054 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.746 2.113 -0.399 0.00 0.00 +0.011 A BRANCH 10 13 ATOM 13 C LIG 1 -6.902 3.530 -2.014 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -6.695 3.534 -3.360 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.217 3.217 -1.839 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.774 4.827 -1.614 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 2 18 ATOM 17 C LIG 1 -3.030 -4.350 0.870 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -2.847 -3.452 2.094 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -4.050 -3.570 3.032 0.00 0.00 +0.014 C ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.739 -2.531 1.607 0.00 0.00 +0.065 C BRANCH 20 21 ATOM 21 C LIG 1 1.229 -1.845 0.376 0.00 0.00 +0.092 A ATOM 22 C LIG 1 2.163 -0.782 0.265 0.00 0.00 +0.045 A ATOM 23 C LIG 1 2.226 -0.540 -1.095 0.00 0.00 +0.171 A ATOM 24 C LIG 1 3.018 0.441 -1.684 0.00 0.00 +0.095 A ATOM 25 C LIG 1 3.812 1.194 -0.814 0.00 0.00 +0.126 A ATOM 26 C LIG 1 3.755 1.006 0.569 0.00 0.00 +0.046 A ATOM 27 O LIG 1 1.402 -1.402 -1.746 0.00 0.00 -0.354 OA ATOM 28 C LIG 1 2.939 0.010 1.129 0.00 0.00 +0.017 A ATOM 29 N LIG 1 0.782 -2.233 -0.827 0.00 0.00 -0.082 NA BRANCH 25 30 ATOM 30 O LIG 1 4.574 2.185 -1.369 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 5.998 1.959 -1.418 0.00 0.00 +0.200 C ATOM 32 C LIG 1 6.495 2.933 -2.501 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.374 0.529 -1.848 0.00 0.00 +0.067 C BRANCH 31 34 ATOM 34 C LIG 1 6.720 2.367 -0.119 0.00 0.00 +0.348 C ATOM 35 O LIG 1 6.272 3.037 0.798 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 8.006 1.954 -0.059 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.330 2.317 0.793 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10