REMARK Name = BDB061427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.266 0.801 0.746 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.907 -0.504 0.190 0.00 0.00 +0.236 C ATOM 3 N LIG 1 2.440 -1.732 0.660 0.00 0.00 -0.297 N ATOM 4 C LIG 1 1.132 -1.963 1.302 0.00 0.00 +0.127 C ATOM 5 C LIG 1 0.869 -3.441 1.619 0.00 0.00 +0.127 C ATOM 6 N LIG 1 1.969 -3.991 2.410 0.00 0.00 -0.294 N ATOM 7 C LIG 1 1.685 -4.460 3.695 0.00 0.00 +0.249 C ATOM 8 O LIG 1 0.553 -4.498 4.163 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 3.320 -3.689 1.905 0.00 0.00 +0.127 C ATOM 10 C LIG 1 3.321 -2.905 0.582 0.00 0.00 +0.127 C ATOM 11 O LIG 1 3.950 -0.462 -0.480 0.00 0.00 -0.274 OA BRANCH 7 12 ATOM 12 C LIG 1 2.801 -4.771 4.608 0.00 0.00 +0.072 A ATOM 13 C LIG 1 3.779 -5.710 4.311 0.00 0.00 +0.135 A ATOM 14 F LIG 1 3.713 -6.449 3.196 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.863 -5.868 5.166 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.975 -5.082 6.318 0.00 0.00 +0.007 A ATOM 17 C LIG 1 3.983 -4.142 6.647 0.00 0.00 -0.041 A ATOM 18 C LIG 1 2.873 -4.038 5.801 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 4.170 -3.285 7.888 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 3.182 -2.144 8.096 0.00 0.00 +0.074 A ATOM 21 C LIG 1 3.162 -0.982 7.162 0.00 0.00 +0.011 A ATOM 22 C LIG 1 2.153 -0.035 7.347 0.00 0.00 +0.050 A ATOM 23 C LIG 1 2.017 1.043 6.465 0.00 0.00 +0.014 A ATOM 24 C LIG 1 2.889 1.169 5.391 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.917 0.242 5.216 0.00 0.00 +0.001 A ATOM 26 C LIG 1 1.245 -0.175 8.499 0.00 0.00 +0.272 A ATOM 27 O LIG 1 0.374 0.657 8.726 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 1.449 -1.268 9.301 0.00 0.00 -0.242 N ATOM 29 H LIG 1 0.835 -1.372 10.103 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 4.062 -0.827 6.104 0.00 0.00 +0.010 A ATOM 31 N LIG 1 2.376 -2.248 9.108 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 33 ATOM 32 C LIG 1 0.148 1.554 1.748 0.00 0.00 +0.251 C ATOM 33 N LIG 1 0.806 0.851 0.757 0.00 0.00 -0.301 N ATOM 34 H LIG 1 0.330 0.592 -0.110 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 0.742 2.027 2.710 0.00 0.00 -0.272 OA BRANCH 32 36 ATOM 36 C LIG 1 -1.369 1.692 1.527 0.00 0.00 +0.324 C BRANCH 36 37 ATOM 37 O LIG 1 -2.098 2.425 2.510 0.00 0.00 -0.479 OA BRANCH 37 39 ATOM 38 C LIG 1 -1.321 4.271 3.862 0.00 0.00 +0.164 A ATOM 39 C LIG 1 -1.723 3.738 2.635 0.00 0.00 +0.163 A ATOM 40 C LIG 1 -1.788 4.579 1.518 0.00 0.00 +0.062 A ATOM 41 C LIG 1 -1.400 5.940 1.597 0.00 0.00 +0.044 A ATOM 42 C LIG 1 -0.936 6.451 2.811 0.00 0.00 +0.080 A ATOM 43 N LIG 1 -0.510 7.713 2.957 0.00 0.00 -0.235 NA ATOM 44 C LIG 1 -0.528 8.482 1.864 0.00 0.00 +0.223 A ATOM 45 N LIG 1 -0.954 8.125 0.646 0.00 0.00 -0.220 NA ATOM 46 C LIG 1 -1.411 6.867 0.533 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -0.913 5.612 3.916 0.00 0.00 +0.078 A BRANCH 38 49 ATOM 48 C LIG 1 -1.780 2.356 5.223 0.00 0.00 +0.277 C ATOM 49 O LIG 1 -1.236 3.651 5.079 0.00 0.00 -0.491 OA ENDBRANCH 38 49 BRANCH 46 50 ATOM 50 N LIG 1 -1.907 6.537 -0.754 0.00 0.00 -0.299 N ATOM 51 H LIG 1 -1.728 7.401 -1.276 0.00 0.00 +0.154 HD BRANCH 50 52 ATOM 52 C LIG 1 -3.237 6.131 -1.041 0.00 0.00 +0.034 A ATOM 53 C LIG 1 -3.468 5.454 -2.242 0.00 0.00 +0.046 A ATOM 54 C LIG 1 -4.758 5.056 -2.590 0.00 0.00 +0.078 A ATOM 55 CL LIG 1 -5.002 4.189 -4.058 0.00 0.00 -0.081 Cl ATOM 56 C LIG 1 -5.825 5.360 -1.754 0.00 0.00 +0.142 A ATOM 57 F LIG 1 -7.074 4.985 -2.075 0.00 0.00 -0.204 F ATOM 58 C LIG 1 -5.620 6.074 -0.582 0.00 0.00 +0.041 A ATOM 59 C LIG 1 -4.329 6.473 -0.231 0.00 0.00 +0.026 A ENDBRANCH 50 52 ENDBRANCH 46 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 33 BRANCH 1 60 ATOM 60 C LIG 1 2.875 2.090 0.147 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 2.229 2.537 -1.146 0.00 0.00 -0.045 A ATOM 62 C LIG 1 2.603 1.970 -2.368 0.00 0.00 +0.007 A ATOM 63 C LIG 1 1.941 2.316 -3.549 0.00 0.00 +0.046 A ATOM 64 C LIG 1 0.879 3.213 -3.507 0.00 0.00 +0.121 A ATOM 65 C LIG 1 0.548 3.844 -2.308 0.00 0.00 +0.046 A ATOM 66 C LIG 1 1.221 3.508 -1.135 0.00 0.00 +0.007 A BRANCH 64 67 ATOM 67 O LIG 1 0.226 3.454 -4.680 0.00 0.00 -0.486 OA BRANCH 67 68 ATOM 68 C LIG 1 -1.178 3.159 -4.601 0.00 0.00 +0.287 C BRANCH 68 69 ATOM 69 C LIG 1 -1.560 2.084 -5.559 0.00 0.00 +0.120 A ATOM 70 N LIG 1 -1.298 0.768 -5.279 0.00 0.00 -0.131 NA ATOM 71 N LIG 1 -1.781 0.029 -6.271 0.00 0.00 -0.065 NA ATOM 72 N LIG 1 -2.326 0.862 -7.173 0.00 0.00 -0.249 N ATOM 73 C LIG 1 -2.208 2.162 -6.769 0.00 0.00 +0.137 A BRANCH 72 74 ATOM 74 C LIG 1 -2.921 0.403 -8.409 0.00 0.00 +0.173 C BRANCH 74 75 ATOM 75 C LIG 1 -2.657 -1.053 -8.794 0.00 0.00 +0.183 C BRANCH 75 76 ATOM 76 O LIG 1 -3.792 -1.899 -8.549 0.00 0.00 -0.376 OA BRANCH 76 77 ATOM 77 C LIG 1 -3.974 -2.318 -7.193 0.00 0.00 +0.178 C BRANCH 77 78 ATOM 78 C LIG 1 -2.921 -3.335 -6.734 0.00 0.00 +0.129 C BRANCH 78 79 ATOM 79 N LIG 1 -3.266 -3.952 -5.447 0.00 0.00 -0.341 N ATOM 80 H LIG 1 -4.131 -4.481 -5.508 0.00 0.00 +0.146 HD BRANCH 79 81 ATOM 81 C LIG 1 -3.158 -3.155 -4.304 0.00 0.00 +0.040 A ATOM 82 C LIG 1 -2.007 -2.503 -3.875 0.00 0.00 +0.070 A ATOM 83 C LIG 1 -0.607 -2.539 -4.338 0.00 0.00 +0.256 C ATOM 84 N LIG 1 0.108 -1.695 -3.526 0.00 0.00 -0.222 N ATOM 85 C LIG 1 -0.663 -1.179 -2.527 0.00 0.00 +0.255 C ATOM 86 O LIG 1 -0.351 -0.452 -1.600 0.00 0.00 -0.270 OA ATOM 87 O LIG 1 -0.157 -3.251 -5.225 0.00 0.00 -0.269 OA ATOM 88 C LIG 1 -2.018 -1.691 -2.748 0.00 0.00 +0.051 A ATOM 89 C LIG 1 -3.148 -1.490 -1.978 0.00 0.00 +0.014 A ATOM 90 C LIG 1 -4.314 -2.139 -2.376 0.00 0.00 +0.003 A ATOM 91 C LIG 1 -4.319 -2.949 -3.522 0.00 0.00 +0.024 A BRANCH 84 92 ATOM 92 C LIG 1 1.555 -1.575 -3.594 0.00 0.00 +0.171 C ATOM 93 C LIG 1 2.172 -2.886 -3.108 0.00 0.00 +0.240 C ATOM 94 O LIG 1 1.623 -3.624 -2.292 0.00 0.00 -0.273 OA ATOM 95 N LIG 1 3.436 -3.172 -3.575 0.00 0.00 -0.255 N ATOM 96 H LIG 1 3.835 -4.046 -3.266 0.00 0.00 +0.158 HD ATOM 97 C LIG 1 4.189 -2.448 -4.468 0.00 0.00 +0.219 C ATOM 98 O LIG 1 5.289 -2.843 -4.838 0.00 0.00 -0.275 OA ATOM 99 C LIG 1 3.599 -1.139 -4.929 0.00 0.00 +0.098 C ATOM 100 C LIG 1 2.082 -1.223 -4.978 0.00 0.00 +0.041 C ENDBRANCH 84 92 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 64 67 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 24