REMARK Name = BDB022591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.704 -1.750 -0.076 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.907 -0.589 -0.187 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.659 -0.647 -0.811 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.161 -1.854 -1.337 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.964 -3.000 -1.222 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.220 -2.950 -0.606 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.056 -4.377 1.383 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.575 -3.024 1.119 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.990 -2.934 -0.237 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.093 -1.692 -0.439 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.976 -1.638 0.542 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.146 -2.532 1.712 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.626 -2.562 2.156 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.165 -1.901 -1.985 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.378 -2.554 -3.212 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.362 -3.169 -3.837 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.632 -2.584 -3.825 0.00 0.00 +0.040 A ATOM 18 C LIG 1 3.713 -1.942 -3.227 0.00 0.00 +0.016 A ATOM 19 C LIG 1 3.526 -1.266 -2.019 0.00 0.00 +0.038 A ATOM 20 C LIG 1 2.273 -1.271 -1.389 0.00 0.00 +0.024 A BRANCH 19 21 ATOM 21 C LIG 1 4.686 -0.605 -1.378 0.00 0.00 +0.247 C ATOM 22 N LIG 1 4.562 0.719 -0.947 0.00 0.00 -0.298 N ATOM 23 C LIG 1 3.522 1.628 -1.425 0.00 0.00 +0.132 C ATOM 24 O LIG 1 5.699 -1.286 -1.240 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 5.611 1.328 -0.110 0.00 0.00 +0.076 C ATOM 26 C LIG 1 5.838 0.573 1.211 0.00 0.00 +0.022 C ATOM 27 C LIG 1 6.887 1.270 2.075 0.00 0.00 +0.002 C ATOM 28 C LIG 1 8.194 1.479 1.314 0.00 0.00 +0.000 C ATOM 29 C LIG 1 7.971 2.233 0.006 0.00 0.00 +0.002 C ATOM 30 C LIG 1 6.926 1.547 -0.873 0.00 0.00 +0.022 C ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 31 ATOM 31 N LIG 1 -2.459 0.585 0.366 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.389 0.419 0.746 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.908 1.840 0.423 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.821 2.205 -0.003 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.810 2.830 1.080 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.332 3.995 0.372 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.136 4.858 1.026 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.474 4.643 2.454 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.200 5.420 3.059 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.925 3.527 3.035 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.148 3.389 4.015 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.109 2.641 2.376 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.985 4.174 -1.075 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.212 3.050 -1.800 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.736 5.151 -1.655 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.693 4.535 -1.261 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7