REMARK Name = BDB033882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 -2.183 1.293 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.619 -2.807 2.401 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.879 -1.925 3.623 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.445 -2.908 4.640 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.742 -4.235 4.360 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.009 -4.063 3.028 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.468 -0.951 0.696 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.481 -1.237 -0.195 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.891 -2.162 -0.134 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.171 0.199 1.022 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.391 -0.177 -0.613 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.543 -0.132 0.411 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.189 1.080 0.490 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.816 1.877 -0.012 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.879 -1.118 1.066 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.281 1.310 1.425 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.371 2.781 1.744 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -6.414 3.571 1.240 0.00 0.00 +0.144 A ATOM 19 C LIG 1 -6.476 4.933 1.570 0.00 0.00 +0.083 A ATOM 20 C LIG 1 -5.494 5.511 2.378 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -4.447 4.734 2.865 0.00 0.00 +0.002 A ATOM 22 CL LIG 1 -7.749 5.945 0.985 0.00 0.00 -0.080 Cl ATOM 23 O LIG 1 -7.413 3.059 0.452 0.00 0.00 -0.490 OA ATOM 24 C LIG 1 -7.141 1.789 -0.141 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.385 3.376 2.552 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.608 0.796 0.873 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -2.960 -0.439 -2.011 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.878 -0.380 -3.095 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -2.443 -0.476 -4.517 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.078 -1.832 -4.824 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -3.576 -1.858 -6.194 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -3.972 -2.776 -6.394 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -2.800 -1.738 -6.845 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 2.649 -1.806 0.921 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.553 -1.738 1.759 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.533 -0.963 2.414 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.638 -2.427 -0.142 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.893 -1.046 1.422 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 6.342 -1.336 1.159 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.063 -1.561 0.719 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.897 -1.944 -0.207 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.592 -0.762 2.214 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 8.804 -1.520 0.661 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.397 -1.869 0.212 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.723 0.482 1.296 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 3.849 1.028 -0.111 0.00 0.00 -0.045 A ATOM 47 C LIG 1 5.073 1.555 -0.552 0.00 0.00 +0.012 A ATOM 48 C LIG 1 5.225 2.056 -1.856 0.00 0.00 -0.018 A ATOM 49 C LIG 1 4.123 2.029 -2.739 0.00 0.00 -0.018 A ATOM 50 C LIG 1 4.275 2.531 -4.043 0.00 0.00 +0.008 A ATOM 51 C LIG 1 5.498 3.054 -4.468 0.00 0.00 +0.001 A ATOM 52 C LIG 1 6.583 3.080 -3.598 0.00 0.00 +0.001 A ATOM 53 C LIG 1 2.901 1.504 -2.293 0.00 0.00 +0.009 A ATOM 54 C LIG 1 6.448 2.584 -2.300 0.00 0.00 +0.008 A ATOM 55 C LIG 1 2.765 1.010 -0.992 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16