REMARK Name = BDB012032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 0.170 0.887 0.00 0.00 -0.008 A ATOM 2 C LIG 1 -1.305 1.036 0.174 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.678 1.008 0.396 0.00 0.00 +0.136 A ATOM 4 F LIG 1 -3.445 1.850 -0.316 0.00 0.00 -0.205 F ATOM 5 C LIG 1 -3.243 0.125 1.320 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -2.399 -0.758 2.015 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -1.020 -0.737 1.795 0.00 0.00 +0.008 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -4.701 0.069 1.601 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -5.473 1.092 1.101 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -5.038 1.735 0.450 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -5.163 -0.850 2.265 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.917 1.156 1.203 0.00 0.00 +0.093 C ATOM 13 C LIG 1 -7.678 0.029 0.507 0.00 0.00 +0.131 C ATOM 14 N LIG 1 -9.030 0.155 1.038 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -10.120 -0.578 0.630 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -11.144 -0.607 1.327 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -9.001 0.867 2.339 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -7.508 1.113 2.613 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 -9.790 2.202 2.320 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -11.067 2.101 1.829 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -11.393 1.178 1.551 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -9.348 3.248 2.796 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -11.977 3.224 1.647 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -11.890 3.787 0.230 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -13.043 4.021 -0.546 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -12.915 4.525 -1.851 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -11.664 4.838 -2.373 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.527 4.666 -1.599 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -14.425 3.732 -0.018 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -14.460 3.699 1.506 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -10.639 4.152 -0.307 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -13.392 2.750 2.023 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 -10.103 -1.258 -0.765 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 -10.952 -2.449 -0.620 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -11.800 -2.326 -0.073 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -10.826 -3.711 -1.118 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -11.765 -4.492 -0.941 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -9.522 -4.139 -1.833 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -9.843 -5.077 -2.996 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -8.551 -4.718 -0.866 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -7.727 -5.022 -1.382 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -9.075 -5.871 -0.127 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -10.661 -0.311 -1.901 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -10.665 -1.039 -3.262 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.784 0.943 -2.075 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -12.100 0.155 -1.604 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 BRANCH 1 47 ATOM 47 C LIG 1 1.027 0.180 0.640 0.00 0.00 +0.264 C BRANCH 47 48 ATOM 48 O LIG 1 1.324 -0.848 -0.310 0.00 0.00 -0.487 OA BRANCH 48 52 ATOM 49 C LIG 1 5.448 -0.916 -0.799 0.00 0.00 -0.045 A ATOM 50 C LIG 1 4.810 -1.877 0.001 0.00 0.00 +0.007 A ATOM 51 C LIG 1 3.422 -1.868 0.139 0.00 0.00 +0.046 A ATOM 52 C LIG 1 2.676 -0.893 -0.514 0.00 0.00 +0.121 A ATOM 53 C LIG 1 3.288 0.027 -1.360 0.00 0.00 +0.046 A ATOM 54 C LIG 1 4.676 0.023 -1.496 0.00 0.00 +0.007 A BRANCH 49 55 ATOM 55 C LIG 1 6.957 -0.864 -0.851 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 7.510 0.175 0.141 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 C LIG 1 8.987 -0.176 0.385 0.00 0.00 +0.237 C ATOM 58 N LIG 1 9.349 -0.604 1.667 0.00 0.00 -0.284 N ATOM 59 C LIG 1 10.692 -1.195 1.805 0.00 0.00 +0.167 C ATOM 60 C LIG 1 11.769 -0.106 1.727 0.00 0.00 +0.067 C ATOM 61 C LIG 1 11.385 1.131 2.526 0.00 0.00 -0.040 A ATOM 62 C LIG 1 10.064 1.315 2.997 0.00 0.00 -0.027 A ATOM 63 C LIG 1 9.731 2.496 3.676 0.00 0.00 +0.005 A ATOM 64 C LIG 1 10.688 3.487 3.879 0.00 0.00 +0.000 A ATOM 65 C LIG 1 11.987 3.308 3.408 0.00 0.00 +0.000 A ATOM 66 C LIG 1 12.334 2.140 2.728 0.00 0.00 +0.004 A ATOM 67 C LIG 1 9.007 0.243 2.803 0.00 0.00 +0.144 C ATOM 68 O LIG 1 9.795 -0.117 -0.549 0.00 0.00 -0.274 OA BRANCH 59 69 ATOM 69 C LIG 1 10.803 -2.427 0.871 0.00 0.00 +0.234 C ATOM 70 N LIG 1 12.004 -2.632 0.230 0.00 0.00 -0.307 N ATOM 71 H LIG 1 12.713 -1.910 0.220 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 9.859 -3.213 0.742 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 12.138 -3.683 -0.772 0.00 0.00 +0.103 C ATOM 74 C LIG 1 13.216 -3.294 -1.766 0.00 0.00 -0.024 A ATOM 75 C LIG 1 14.469 -3.939 -1.788 0.00 0.00 -0.042 A ATOM 76 C LIG 1 15.436 -3.527 -2.717 0.00 0.00 +0.004 A ATOM 77 C LIG 1 15.174 -2.481 -3.603 0.00 0.00 +0.000 A ATOM 78 C LIG 1 13.946 -1.832 -3.568 0.00 0.00 +0.000 A ATOM 79 C LIG 1 14.780 -5.101 -0.880 0.00 0.00 +0.035 C ATOM 80 C LIG 1 13.851 -5.177 0.328 0.00 0.00 +0.007 C ATOM 81 C LIG 1 12.972 -2.233 -2.654 0.00 0.00 +0.006 A ATOM 82 C LIG 1 12.395 -5.046 -0.113 0.00 0.00 +0.027 C ENDBRANCH 70 73 ENDBRANCH 59 69 ENDBRANCH 56 57 BRANCH 56 84 ATOM 83 C LIG 1 7.246 2.631 0.355 0.00 0.00 +0.230 C ATOM 84 N LIG 1 7.504 1.529 -0.425 0.00 0.00 -0.302 N ATOM 85 H LIG 1 8.136 1.659 -1.206 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 6.862 2.541 1.522 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 7.539 4.009 -0.282 0.00 0.00 +0.137 C ATOM 88 C LIG 1 7.466 4.060 -1.803 0.00 0.00 +0.034 C BRANCH 87 90 ATOM 89 C LIG 1 10.005 3.877 -0.081 0.00 0.00 +0.101 C ATOM 90 N LIG 1 8.780 4.587 0.273 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 8.697 4.570 1.294 0.00 0.00 +0.122 HD ENDBRANCH 87 90 ENDBRANCH 83 87 ENDBRANCH 56 84 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20