REMARK Name = BDB057310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.619 2.500 0.324 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.256 2.340 1.390 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.071 1.174 1.756 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.289 0.536 2.889 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.267 1.754 3.638 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.239 2.917 2.632 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.115 3.616 0.103 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.735 0.273 0.697 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.208 -0.936 1.163 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.684 -1.387 1.904 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.944 0.648 -0.455 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.950 -1.834 0.277 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.942 -2.728 -0.459 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.868 -3.071 0.026 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.337 -3.205 -1.678 0.00 0.00 -0.328 N ATOM 16 H LIG 1 1.626 -3.699 -2.202 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.991 -2.667 -2.236 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.923 -2.731 1.060 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.999 -1.942 1.772 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.977 -1.253 1.041 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.946 -0.490 1.697 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.952 -0.416 3.088 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.995 -1.110 3.825 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.022 -1.872 3.172 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.085 1.288 -0.507 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -3.263 0.859 0.643 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.557 1.313 -0.448 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.020 2.095 -0.904 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.751 0.242 1.570 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.775 1.158 0.566 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.451 0.039 -0.223 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -4.716 3.591 0.740 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.010 2.452 -0.131 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.991 2.508 -0.412 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -0.638 1.453 -1.972 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -1.101 0.333 -2.884 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -1.800 0.628 -4.061 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -2.257 -0.401 -4.885 0.00 0.00 +0.135 A ATOM 39 F LIG 1 -2.937 -0.082 -5.994 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -2.025 -1.738 -4.575 0.00 0.00 +0.090 A ATOM 41 C LIG 1 -1.315 -2.038 -3.406 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -0.849 -1.013 -2.576 0.00 0.00 +0.004 A BRANCH 40 43 ATOM 43 C LIG 1 -2.549 -2.805 -5.484 0.00 0.00 +0.420 C ATOM 44 F LIG 1 -2.193 -4.060 -5.088 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.093 -2.691 -6.761 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.908 -2.822 -5.564 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12