REMARK Name = BDB042420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.398 0.597 -0.291 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.906 -0.706 -0.035 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -1.549 -0.888 0.278 0.00 0.00 +0.154 A ATOM 4 F LIG 1 -1.079 -2.138 0.444 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -0.658 0.195 0.372 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.172 1.481 0.133 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.518 1.680 -0.197 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -8.241 2.818 -1.319 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -7.018 2.767 -0.524 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -6.975 1.525 0.282 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.541 1.088 0.652 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.778 0.747 -0.580 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -5.103 1.597 -1.752 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.807 2.916 -1.359 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 0.763 0.002 0.713 0.00 0.00 -0.015 A ATOM 16 C LIG 1 1.150 -0.777 1.810 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.501 -0.951 2.134 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.516 -0.358 1.370 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.140 0.423 0.281 0.00 0.00 +0.024 A ATOM 20 C LIG 1 1.784 0.597 -0.043 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 N LIG 1 4.832 -0.607 1.799 0.00 0.00 -0.285 N ATOM 22 H LIG 1 4.917 -1.142 2.657 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 6.075 -0.302 1.331 0.00 0.00 +0.217 C ATOM 24 O LIG 1 7.036 -0.654 2.023 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 6.272 0.438 0.025 0.00 0.00 +0.099 C BRANCH 25 26 ATOM 26 C LIG 1 7.748 0.553 -0.400 0.00 0.00 +0.002 C ATOM 27 C LIG 1 7.907 1.608 -1.506 0.00 0.00 +0.032 C ATOM 28 C LIG 1 9.341 1.644 -2.018 0.00 0.00 +0.160 C ATOM 29 O LIG 1 9.742 0.357 -2.485 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 9.719 -0.619 -1.444 0.00 0.00 +0.160 C ATOM 31 C LIG 1 8.306 -0.790 -0.899 0.00 0.00 +0.032 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 32 ATOM 32 N LIG 1 -3.818 -1.795 -0.150 0.00 0.00 -0.294 N ATOM 33 H LIG 1 -4.717 -1.397 -0.438 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.071 -2.747 0.878 0.00 0.00 +0.149 A ATOM 35 C LIG 1 -4.978 -3.770 0.585 0.00 0.00 +0.103 A ATOM 36 C LIG 1 -5.260 -4.588 1.671 0.00 0.00 +0.155 A ATOM 37 CL LIG 1 -6.425 -5.856 1.550 0.00 0.00 -0.060 Cl ATOM 38 N LIG 1 -4.676 -4.522 2.879 0.00 0.00 -0.222 NA ATOM 39 C LIG 1 -3.782 -3.541 3.009 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.458 -2.639 2.075 0.00 0.00 -0.219 NA BRANCH 35 41 ATOM 41 N LIG 1 -5.697 -3.794 -0.637 0.00 0.00 -0.353 N ATOM 42 H LIG 1 -6.075 -4.718 -0.841 0.00 0.00 +0.143 HD ATOM 43 H LIG 1 -5.122 -3.436 -1.400 0.00 0.00 +0.143 HD ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 2 32 TORSDOF 8