REMARK Name = BDB051495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.699 -2.279 -0.807 0.00 0.00 +0.182 C ATOM 2 N LIG 1 -2.440 -2.158 0.514 0.00 0.00 -0.259 N ATOM 3 C LIG 1 -1.435 -1.254 0.727 0.00 0.00 +0.136 C ATOM 4 N LIG 1 -0.914 -0.890 1.853 0.00 0.00 -0.270 NA ATOM 5 C LIG 1 -1.511 -1.522 3.038 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -2.000 -2.937 2.754 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.009 -0.746 -0.701 0.00 0.00 +0.170 C ATOM 8 C LIG 1 -2.998 -2.917 1.602 0.00 0.00 +0.116 C ATOM 9 N LIG 1 -1.965 -1.560 -1.611 0.00 0.00 -0.232 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.464 -1.102 -0.980 0.00 0.00 -0.008 A ATOM 11 C LIG 1 1.497 -0.515 -0.219 0.00 0.00 +0.015 A ATOM 12 C LIG 1 2.856 -0.804 -0.446 0.00 0.00 -0.013 A ATOM 13 C LIG 1 3.170 -1.711 -1.468 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.166 -2.304 -2.235 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.827 -1.999 -1.996 0.00 0.00 +0.007 A BRANCH 12 16 ATOM 16 C LIG 1 3.909 -0.160 0.358 0.00 0.00 +0.036 A ATOM 17 C LIG 1 4.951 -0.876 0.956 0.00 0.00 +0.221 A ATOM 18 F LIG 1 4.999 -2.211 0.809 0.00 0.00 -0.183 F ATOM 19 N LIG 1 5.944 -0.328 1.698 0.00 0.00 -0.227 NA ATOM 20 C LIG 1 5.906 1.009 1.864 0.00 0.00 +0.114 A ATOM 21 C LIG 1 4.926 1.822 1.323 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.921 1.228 0.563 0.00 0.00 +0.014 A ENDBRANCH 12 16 ENDBRANCH 7 10 BRANCH 7 23 ATOM 23 C LIG 1 -1.284 0.751 -0.954 0.00 0.00 -0.008 A ATOM 24 C LIG 1 -1.382 1.212 -2.279 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -1.607 2.562 -2.563 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -1.734 3.494 -1.533 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -1.629 3.056 -0.214 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -1.403 1.701 0.071 0.00 0.00 +0.010 A BRANCH 26 29 ATOM 29 O LIG 1 -1.950 4.775 -1.951 0.00 0.00 -0.406 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.082 5.778 -0.961 0.00 0.00 +0.575 C ATOM 31 F LIG 1 -0.961 5.883 -0.216 0.00 0.00 -0.133 F ATOM 32 F LIG 1 -3.139 5.535 -0.155 0.00 0.00 -0.133 F ATOM 33 F LIG 1 -2.289 6.966 -1.573 0.00 0.00 -0.133 F ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 7 23 BRANCH 1 34 ATOM 34 N LIG 1 -3.663 -3.118 -1.245 0.00 0.00 -0.331 N ATOM 35 H LIG 1 -4.539 -3.046 -0.744 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -3.813 -2.995 -2.243 0.00 0.00 +0.145 HD ENDBRANCH 1 34 TORSDOF 6