REMARK Name = BDB006971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 -0.319 0.172 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.761 -0.629 -0.383 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.014 -0.289 0.164 0.00 0.00 +0.043 A ATOM 4 C LIG 1 3.038 -0.694 -0.682 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.340 -0.442 -0.317 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.660 0.183 0.836 0.00 0.00 -0.253 NA ATOM 7 C LIG 1 3.640 0.571 1.668 0.00 0.00 +0.116 A ATOM 8 C LIG 1 2.516 -1.359 -1.926 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.863 -0.546 -3.178 0.00 0.00 +0.017 C ATOM 10 C LIG 1 3.032 -2.795 -2.059 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.297 0.350 1.355 0.00 0.00 +0.053 A ATOM 12 C LIG 1 0.987 -1.339 -1.657 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.610 0.341 1.205 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 3.991 1.306 2.973 0.00 0.00 +0.315 C ATOM 15 F LIG 1 3.067 1.027 3.954 0.00 0.00 -0.193 F ATOM 16 F LIG 1 5.166 0.834 3.507 0.00 0.00 -0.193 F BRANCH 14 17 ATOM 17 C LIG 1 4.083 2.810 2.733 0.00 0.00 +0.027 A ATOM 18 C LIG 1 2.999 3.655 3.025 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.090 5.028 2.790 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.260 5.571 2.261 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.342 4.743 1.965 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.255 3.370 2.198 0.00 0.00 +0.010 A ENDBRANCH 14 17 ENDBRANCH 7 14 BRANCH 1 23 ATOM 23 C LIG 1 -1.694 -0.842 -0.628 0.00 0.00 +0.181 C BRANCH 23 30 ATOM 24 C LIG 1 -3.317 -4.070 2.116 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -3.162 -3.199 0.870 0.00 0.00 +0.065 C ATOM 26 N LIG 1 -4.319 -3.423 -0.012 0.00 0.00 -0.310 NA ATOM 27 H LIG 1 -4.323 -4.385 -0.352 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -4.301 -2.492 -1.154 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -4.170 -1.007 -0.718 0.00 0.00 +0.158 C ATOM 30 N LIG 1 -2.963 -0.751 0.135 0.00 0.00 -0.280 NA ATOM 31 C LIG 1 -3.001 -1.704 1.271 0.00 0.00 +0.104 C BRANCH 29 32 ATOM 32 C LIG 1 -4.208 -0.070 -1.951 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -4.378 1.299 -1.738 0.00 0.00 -0.306 N ATOM 34 C LIG 1 -4.351 1.927 -0.424 0.00 0.00 +0.131 C ATOM 35 C LIG 1 -4.231 2.198 -2.870 0.00 0.00 +0.131 C ATOM 36 O LIG 1 -4.072 -0.536 -3.087 0.00 0.00 -0.274 OA ENDBRANCH 29 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 5