REMARK Name = BDB044834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.615 1.272 -1.606 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -4.178 2.576 -1.307 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.867 2.759 -0.848 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -1.958 1.719 -0.693 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.762 2.346 -0.219 0.00 0.00 +0.093 A ATOM 6 N LIG 1 -0.938 3.665 -0.052 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 -2.390 0.415 -0.996 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.194 3.885 -0.466 0.00 0.00 -0.276 N ATOM 9 H LIG 1 -2.542 4.836 -0.450 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -3.701 0.216 -1.456 0.00 0.00 +0.005 A ENDROOT BRANCH 1 14 ATOM 11 O LIG 1 -8.354 -0.650 -3.165 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -7.905 -0.796 -2.041 0.00 0.00 +0.228 C ATOM 13 C LIG 1 -7.017 0.193 -1.319 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.016 1.011 -2.109 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -7.215 1.674 -1.462 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -6.776 -0.444 0.021 0.00 0.00 -0.008 A ATOM 17 C LIG 1 -7.446 -1.681 0.032 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -7.445 -2.542 1.111 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -6.737 -2.137 2.243 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -6.070 -0.904 2.256 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.403 -0.538 3.359 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.084 -0.047 1.155 0.00 0.00 +0.044 A ATOM 23 N LIG 1 -8.097 -1.868 -1.189 0.00 0.00 -0.284 N ATOM 24 H LIG 1 -8.662 -2.665 -1.438 0.00 0.00 +0.155 HD ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 0.490 1.724 0.099 0.00 0.00 +0.031 C ATOM 26 C LIG 1 1.012 0.631 -0.482 0.00 0.00 +0.010 C BRANCH 26 27 ATOM 27 C LIG 1 2.316 0.056 -0.124 0.00 0.00 -0.025 A ATOM 28 C LIG 1 2.757 -0.026 1.203 0.00 0.00 +0.008 A ATOM 29 C LIG 1 3.992 -0.608 1.510 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.806 -1.128 0.495 0.00 0.00 -0.033 A ATOM 31 C LIG 1 4.355 -1.062 -0.830 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.121 -0.480 -1.135 0.00 0.00 +0.008 A BRANCH 30 33 ATOM 33 C LIG 1 6.141 -1.764 0.823 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 7.278 -1.111 0.158 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 8.532 -1.870 0.348 0.00 0.00 +0.113 C ATOM 36 C LIG 1 9.431 -1.302 1.457 0.00 0.00 +0.175 C ATOM 37 O LIG 1 9.827 0.056 1.223 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.884 0.787 0.426 0.00 0.00 +0.175 C ATOM 39 C LIG 1 7.443 0.290 0.613 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 5 25 TORSDOF 5