REMARK Name = BDB007351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.800 1.209 -1.475 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.789 0.022 -0.469 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.213 0.046 0.176 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.824 -1.278 0.599 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.872 -1.344 1.992 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.372 -2.431 2.682 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.856 -3.497 1.923 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.837 -3.440 0.521 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -4.316 -4.460 -0.206 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.492 -4.879 2.730 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -2.384 -0.172 2.535 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.340 0.056 3.519 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.328 -2.328 -0.153 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.022 0.736 1.549 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.571 1.847 1.767 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.034 0.836 -0.849 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -2.135 1.864 -1.384 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -2.024 2.637 -0.715 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.344 -1.304 -1.075 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.459 -2.161 -0.300 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.882 -3.391 -0.804 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.866 -4.416 0.166 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.512 -3.793 -2.083 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.292 -2.961 -2.859 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.720 -1.728 -2.359 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 28 ATOM 26 N LIG 1 1.589 1.736 -1.392 0.00 0.00 -0.314 N ATOM 27 H LIG 1 1.727 0.764 -1.644 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.319 2.224 -1.166 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.098 3.362 -0.761 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.777 2.515 -1.117 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.169 2.519 0.361 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 3.373 1.125 0.971 0.00 0.00 +0.086 C BRANCH 32 37 ATOM 33 C LIG 1 7.381 -2.344 -1.124 0.00 0.00 +0.105 C ATOM 34 N LIG 1 6.314 -1.401 -0.815 0.00 0.00 -0.303 NA ATOM 35 C LIG 1 5.197 -2.057 -0.109 0.00 0.00 +0.099 C ATOM 36 C LIG 1 4.316 -1.106 0.746 0.00 0.00 +0.100 C ATOM 37 N LIG 1 4.306 0.271 0.231 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 5.685 0.807 0.208 0.00 0.00 +0.100 C ATOM 39 C LIG 1 6.799 -0.247 -0.050 0.00 0.00 +0.099 C ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 16 40 ATOM 40 C LIG 1 -4.497 1.266 -0.588 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -4.979 2.411 0.354 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -5.041 1.977 1.827 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -6.438 2.740 -0.065 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.168 3.705 0.231 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 8