REMARK Name = BDB060249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.274 -0.605 -1.028 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.687 -0.163 0.480 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.125 -0.787 -0.610 0.00 0.00 -0.300 N ATOM 4 H LIG 1 1.750 -1.274 -1.247 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.214 0.842 1.004 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.954 -0.878 1.001 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.034 -0.298 2.237 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.825 0.067 1.692 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.564 1.054 1.598 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.391 -1.471 2.282 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 7.967 0.466 1.210 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.835 1.200 1.519 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.993 0.845 2.667 0.00 0.00 +0.165 C ATOM 14 C LIG 1 5.359 2.167 3.108 0.00 0.00 +0.070 C ATOM 15 C LIG 1 5.301 2.987 1.824 0.00 0.00 +0.186 C ATOM 16 F LIG 1 4.190 2.615 1.126 0.00 0.00 -0.244 F ATOM 17 C LIG 1 6.539 2.552 1.054 0.00 0.00 +0.145 C ATOM 18 O LIG 1 8.394 -0.428 1.946 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 8.683 0.778 -0.122 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 10.962 0.432 -1.026 0.00 0.00 +0.234 C ATOM 21 N LIG 1 10.009 0.144 -0.080 0.00 0.00 -0.302 N ATOM 22 H LIG 1 10.103 -0.652 0.544 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 10.758 1.308 -1.867 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 12.253 -0.417 -0.951 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 13.801 -0.307 -4.422 0.00 0.00 +0.109 C ATOM 26 C LIG 1 12.752 -0.568 -3.365 0.00 0.00 +0.211 C ATOM 27 N LIG 1 13.130 -0.195 -2.092 0.00 0.00 -0.304 N ATOM 28 H LIG 1 14.014 0.282 -1.962 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 11.645 -1.002 -3.660 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 13.008 -0.228 0.387 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 13.152 1.232 0.912 0.00 0.00 -0.015 C ATOM 32 C LIG 1 13.861 1.242 2.264 0.00 0.00 +0.007 C ATOM 33 C LIG 1 13.898 2.157 -0.047 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 7.864 0.217 -1.292 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 7.450 1.309 -2.232 0.00 0.00 +0.307 C ATOM 36 O LIG 1 6.275 1.599 -2.422 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 8.450 1.929 -2.882 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 9.353 1.588 -2.667 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 2.514 -2.068 1.876 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.143 -3.401 1.472 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 2.659 -3.872 0.128 0.00 0.00 +0.305 C ATOM 42 O LIG 1 1.546 -4.374 -0.061 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 3.546 -3.648 -0.879 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 4.359 -3.193 -0.581 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -1.107 -1.697 -0.301 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -1.888 -2.533 -1.053 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -2.144 -2.243 -2.002 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.087 -1.802 0.931 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -2.557 -3.693 -0.472 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -3.959 -3.391 0.078 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.106 -2.163 0.665 0.00 0.00 -0.299 N ATOM 52 H LIG 1 -3.283 -1.585 0.787 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -4.859 -4.229 0.085 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.379 -1.721 1.196 0.00 0.00 +0.190 C BRANCH 54 55 ATOM 55 C LIG 1 -5.167 -0.588 2.180 0.00 0.00 -0.013 A ATOM 56 C LIG 1 -5.027 0.743 1.765 0.00 0.00 +0.044 A ATOM 57 C LIG 1 -4.803 1.751 2.704 0.00 0.00 +0.126 A ATOM 58 F LIG 1 -4.673 3.020 2.281 0.00 0.00 -0.205 F ATOM 59 C LIG 1 -4.701 1.485 4.055 0.00 0.00 +0.076 A ATOM 60 C LIG 1 -4.815 0.166 4.470 0.00 0.00 +0.126 A ATOM 61 F LIG 1 -4.705 -0.118 5.773 0.00 0.00 -0.205 F ATOM 62 C LIG 1 -5.036 -0.867 3.552 0.00 0.00 +0.044 A ENDBRANCH 54 55 BRANCH 54 63 ATOM 63 C LIG 1 -6.325 -1.328 0.030 0.00 0.00 +0.238 C ATOM 64 N LIG 1 -7.663 -1.481 0.307 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -7.968 -1.657 1.258 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -5.930 -0.887 -1.048 0.00 0.00 -0.273 OA BRANCH 64 67 ATOM 67 C LIG 1 -8.706 -1.096 -0.653 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C LIG 1 -9.789 -0.365 0.162 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -10.679 0.376 -0.571 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -10.606 0.419 -1.585 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 -9.846 -0.438 1.392 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 -11.628 1.292 0.056 0.00 0.00 +0.159 C BRANCH 72 73 ATOM 73 C LIG 1 -12.802 1.483 -0.923 0.00 0.00 +0.231 C ATOM 74 O LIG 1 -12.678 1.426 -2.148 0.00 0.00 -0.274 OA ATOM 75 N LIG 1 -14.026 1.761 -0.368 0.00 0.00 -0.328 N ATOM 76 H LIG 1 -14.175 1.858 0.624 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 -14.798 1.937 -0.995 0.00 0.00 +0.145 HD ENDBRANCH 72 73 BRANCH 72 78 ATOM 78 C LIG 1 -10.912 2.622 0.364 0.00 0.00 +0.034 C BRANCH 78 79 ATOM 79 C LIG 1 -11.688 3.601 1.262 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -11.895 3.029 2.669 0.00 0.00 +0.007 C ATOM 81 C LIG 1 -10.931 4.931 1.347 0.00 0.00 +0.007 C ENDBRANCH 78 79 ENDBRANCH 72 78 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 82 ATOM 82 C LIG 1 -9.257 -2.334 -1.376 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -9.957 -2.033 -2.683 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -9.216 -1.606 -3.793 0.00 0.00 +0.004 A ATOM 85 C LIG 1 -9.862 -1.273 -4.986 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -11.249 -1.381 -5.080 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -11.993 -1.837 -3.986 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -11.350 -2.159 -2.793 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 67 82 ENDBRANCH 64 67 ENDBRANCH 54 63 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 89 ATOM 89 C LIG 1 -0.423 -0.524 -2.561 0.00 0.00 +0.141 C ATOM 90 C LIG 1 0.225 -1.653 -3.361 0.00 0.00 +0.040 C BRANCH 89 91 ATOM 91 O LIG 1 -1.799 -0.466 -2.937 0.00 0.00 -0.390 OA ATOM 92 H LIG 1 -2.145 0.409 -2.675 0.00 0.00 +0.210 HD ENDBRANCH 89 91 ENDBRANCH 1 89 TORSDOF 33