REMARK Name = BDB011718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 1.856 -0.049 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.634 1.055 0.803 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.757 1.016 0.652 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.369 1.798 -0.342 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.592 2.594 -1.189 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.795 2.635 -1.036 0.00 0.00 +0.013 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 4.203 -0.925 -1.558 0.00 0.00 +0.177 C ATOM 8 C LIG 1 5.578 -0.283 -1.744 0.00 0.00 +0.242 C ATOM 9 O LIG 1 6.024 -0.233 -2.903 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 6.390 0.025 -0.657 0.00 0.00 -0.264 N ATOM 11 C LIG 1 5.963 0.137 0.708 0.00 0.00 +0.058 A ATOM 12 C LIG 1 4.731 0.714 1.067 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.502 1.083 2.408 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.440 0.818 3.401 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.620 0.170 3.070 0.00 0.00 +0.002 A ATOM 16 N LIG 1 3.666 0.865 0.131 0.00 0.00 -0.263 N ATOM 17 C LIG 1 2.850 1.997 0.210 0.00 0.00 +0.251 C ATOM 18 O LIG 1 3.246 3.118 0.522 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 6.875 -0.163 1.738 0.00 0.00 +0.025 A ATOM 20 C LIG 1 3.261 -0.394 -0.488 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 3.382 -3.228 -1.919 0.00 0.00 +0.230 C ATOM 22 N LIG 1 4.373 -2.381 -1.481 0.00 0.00 -0.301 N ATOM 23 H LIG 1 5.252 -2.743 -1.132 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 2.287 -2.796 -2.291 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 3.675 -4.752 -1.832 0.00 0.00 +0.137 C ATOM 26 C LIG 1 5.106 -5.105 -2.230 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 2.339 -6.754 -2.246 0.00 0.00 +0.101 C ATOM 28 N LIG 1 2.746 -5.450 -2.752 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 1.913 -4.862 -2.861 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 7.785 0.441 -0.969 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 8.241 1.777 -0.381 0.00 0.00 +0.020 A ATOM 32 C LIG 1 7.564 3.002 -0.693 0.00 0.00 -0.010 A ATOM 33 C LIG 1 7.978 4.193 -0.047 0.00 0.00 -0.016 A ATOM 34 C LIG 1 7.306 5.405 -0.277 0.00 0.00 +0.023 A ATOM 35 C LIG 1 6.235 5.465 -1.159 0.00 0.00 +0.018 A ATOM 36 C LIG 1 5.837 4.330 -1.845 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 5.341 7.103 -1.444 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 9.066 4.174 0.826 0.00 0.00 +0.012 A ATOM 39 C LIG 1 9.762 2.996 1.079 0.00 0.00 +0.046 A ATOM 40 C LIG 1 6.496 3.118 -1.616 0.00 0.00 +0.010 A ATOM 41 C LIG 1 9.364 1.801 0.486 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 9.985 0.598 0.715 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 11.159 0.599 1.518 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 3 44 ATOM 44 C LIG 1 -1.556 0.307 1.691 0.00 0.00 +0.251 C ATOM 45 N LIG 1 -2.792 -0.245 1.319 0.00 0.00 -0.263 N ATOM 46 C LIG 1 -3.795 -0.502 2.308 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -5.124 -0.055 2.087 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -6.058 -0.205 3.125 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -5.698 -0.784 4.345 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -4.398 -1.225 4.551 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -5.502 0.611 0.866 0.00 0.00 -0.264 N ATOM 52 C LIG 1 -4.979 0.256 -0.378 0.00 0.00 +0.242 C ATOM 53 O LIG 1 -5.007 0.986 -1.376 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 -4.345 -1.132 -0.476 0.00 0.00 +0.177 C ATOM 55 C LIG 1 -3.450 -1.082 3.538 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -2.926 -1.042 0.085 0.00 0.00 +0.145 C ATOM 57 O LIG 1 -1.115 0.367 2.840 0.00 0.00 -0.270 OA BRANCH 54 58 ATOM 58 N LIG 1 -4.363 -1.522 -1.885 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -4.601 -0.794 -2.554 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.170 -2.825 -2.295 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -3.877 -3.707 -1.491 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -4.346 -3.022 -3.824 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -5.820 -2.831 -4.189 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -3.912 -4.356 -4.282 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -4.213 -4.500 -5.245 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -2.465 -4.519 -4.217 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 -6.187 1.910 0.956 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 -7.669 1.887 1.310 0.00 0.00 +0.020 A ATOM 69 C LIG 1 -8.188 2.684 2.390 0.00 0.00 -0.010 A ATOM 70 C LIG 1 -9.576 2.608 2.675 0.00 0.00 -0.016 A ATOM 71 C LIG 1 -10.136 3.346 3.730 0.00 0.00 +0.023 A ATOM 72 C LIG 1 -9.346 4.178 4.515 0.00 0.00 +0.018 A ATOM 73 C LIG 1 -7.990 4.289 4.259 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 -10.122 5.160 5.929 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 -10.407 1.790 1.908 0.00 0.00 +0.012 A ATOM 76 C LIG 1 -9.905 1.048 0.843 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -7.421 3.552 3.215 0.00 0.00 +0.010 A ATOM 78 C LIG 1 -8.549 1.093 0.532 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 -7.992 0.425 -0.524 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 -8.792 -0.524 -1.217 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 3 44 TORSDOF 14