REMARK Name = BDB038592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.330 -1.484 0.866 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.861 -2.115 -0.313 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.576 -1.864 -0.835 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.771 -0.966 -0.140 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.623 -0.508 -0.427 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.893 0.429 0.646 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.183 0.550 1.522 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.360 1.229 2.516 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.233 -0.346 1.014 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.490 -0.587 1.540 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.148 1.052 0.819 0.00 0.00 +0.129 A ATOM 12 N LIG 1 -2.370 1.767 1.939 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 -3.589 2.305 2.176 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.627 2.152 1.263 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -4.402 1.460 0.076 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.141 0.907 -0.143 0.00 0.00 +0.054 A BRANCH 15 17 ATOM 17 C LIG 1 -5.467 1.300 -0.916 0.00 0.00 +0.079 A ATOM 18 N LIG 1 -6.099 2.357 -1.537 0.00 0.00 -0.266 N ATOM 19 C LIG 1 -5.821 3.770 -1.387 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -7.076 1.983 -2.387 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -7.036 0.652 -2.346 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -6.052 0.165 -1.467 0.00 0.00 +0.064 A BRANCH 22 23 ATOM 23 C LIG 1 -5.671 -1.319 -1.153 0.00 0.00 +0.167 A ATOM 24 N LIG 1 -6.235 -2.469 -1.642 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -7.347 -2.613 -2.539 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.529 -3.502 -1.101 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -4.585 -3.033 -0.325 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.687 -1.665 -0.343 0.00 0.00 -0.129 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 C LIG 1 -3.802 3.054 3.470 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -2.786 4.083 3.916 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -4.140 4.529 3.453 0.00 0.00 +0.010 C ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 32 ATOM 32 C LIG 1 1.084 -2.541 -2.086 0.00 0.00 +0.418 C ATOM 33 F LIG 1 0.002 -3.333 -1.856 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.692 -1.646 -3.036 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.013 -3.336 -2.681 0.00 0.00 -0.166 F ENDBRANCH 3 32 BRANCH 1 36 ATOM 36 C LIG 1 4.717 -1.791 1.401 0.00 0.00 +0.119 C BRANCH 36 38 ATOM 37 C LIG 1 5.639 0.466 1.582 0.00 0.00 +0.105 C ATOM 38 N LIG 1 5.800 -0.873 1.014 0.00 0.00 -0.298 NA BRANCH 38 39 ATOM 39 C LIG 1 6.064 -0.832 -0.433 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 C LIG 1 7.566 -0.849 -0.803 0.00 0.00 +0.079 C ATOM 41 C LIG 1 8.255 -2.230 -0.557 0.00 0.00 +0.036 C ATOM 42 C LIG 1 9.545 -1.458 -0.222 0.00 0.00 +0.006 C ATOM 43 C LIG 1 8.653 -0.262 0.163 0.00 0.00 +0.036 C BRANCH 40 44 ATOM 44 O LIG 1 7.695 -0.379 -2.173 0.00 0.00 -0.387 OA ATOM 45 H LIG 1 7.561 0.583 -2.117 0.00 0.00 +0.210 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10