REMARK Name = BDB022502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.202 -0.653 0.751 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.990 0.704 0.412 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.302 1.235 0.394 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.416 0.435 0.703 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.195 -0.914 1.025 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.094 -1.453 1.047 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.389 -4.063 0.433 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.111 -3.700 1.038 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.264 -2.502 1.896 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.954 -1.701 2.059 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.532 -1.150 0.747 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.802 -2.046 -0.408 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.053 -3.510 0.021 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.780 0.991 0.683 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.122 2.141 1.408 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.203 2.766 2.161 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.415 2.661 1.393 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.408 2.035 0.642 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.108 0.887 -0.101 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.797 0.375 -0.070 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 6.175 0.189 -0.911 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.565 -1.071 -0.277 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.851 -0.877 0.682 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.620 -1.765 -1.019 0.00 0.00 +0.054 C ATOM 25 C LIG 1 9.064 -1.468 -0.732 0.00 0.00 +0.020 C ATOM 26 C LIG 1 8.467 -2.777 -0.302 0.00 0.00 +0.020 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.156 1.440 0.110 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.991 0.863 0.198 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.263 2.756 -0.256 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -1.368 3.579 -0.395 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.680 3.170 -0.456 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.501 2.742 -1.583 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -5.772 3.183 -1.673 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -6.335 4.090 -0.642 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -7.493 4.480 -0.708 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -5.478 4.450 0.367 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -5.854 5.086 1.061 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -4.180 4.012 0.463 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.894 1.854 -2.623 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.646 0.613 -2.135 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.718 1.679 -3.691 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.729 2.339 -3.114 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8