REMARK Name = BDB042306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.068 -1.338 0.672 0.00 0.00 -0.022 A ATOM 2 C LIG 1 0.056 0.057 0.678 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.792 0.710 -0.314 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.429 -0.022 -1.324 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.301 -1.418 -1.331 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.564 -2.070 -0.340 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.213 0.680 -2.405 0.00 0.00 +0.195 C BRANCH 7 8 ATOM 8 O LIG 1 3.489 0.075 -2.610 0.00 0.00 -0.373 OA BRANCH 8 9 ATOM 9 C LIG 1 4.459 0.474 -1.631 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 C LIG 1 5.817 -0.150 -1.983 0.00 0.00 +0.158 C ATOM 11 O LIG 1 6.328 0.516 -3.158 0.00 0.00 -0.372 OA ATOM 12 C LIG 1 7.752 0.423 -3.294 0.00 0.00 +0.175 C ATOM 13 C LIG 1 8.360 -0.755 -2.523 0.00 0.00 +0.112 C ATOM 14 N LIG 1 8.130 -0.621 -1.073 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 6.799 -0.042 -0.794 0.00 0.00 +0.118 C BRANCH 14 16 ATOM 16 C LIG 1 8.396 -1.889 -0.369 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 8.454 -1.810 1.197 0.00 0.00 +0.085 C ATOM 18 N LIG 1 9.025 -0.576 1.786 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 8.911 -0.609 3.263 0.00 0.00 +0.103 C ATOM 20 C LIG 1 8.940 -2.015 3.941 0.00 0.00 +0.065 C ATOM 21 C LIG 1 7.546 -2.502 4.351 0.00 0.00 +0.025 C ATOM 22 N LIG 1 9.633 -3.039 3.134 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 10.606 -2.744 3.061 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 9.086 -3.118 1.766 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 10.398 -0.276 1.327 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.731 1.224 1.442 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.594 1.791 0.511 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.471 1.275 -0.415 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.918 -0.080 -0.546 0.00 0.00 +0.034 A ATOM 30 C LIG 1 13.807 -0.427 -1.495 0.00 0.00 +0.023 A ATOM 31 C LIG 1 14.336 0.621 -2.430 0.00 0.00 +0.255 A ATOM 32 N LIG 1 13.885 1.933 -2.225 0.00 0.00 -0.313 N ATOM 33 C LIG 1 14.474 2.962 -3.066 0.00 0.00 +0.152 C ATOM 34 O LIG 1 15.137 0.303 -3.308 0.00 0.00 -0.267 OA ATOM 35 C LIG 1 12.976 2.233 -1.215 0.00 0.00 +0.050 A ATOM 36 C LIG 1 12.398 3.596 -0.869 0.00 0.00 +0.023 C ATOM 37 C LIG 1 11.350 4.061 -1.895 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.425 4.701 -0.599 0.00 0.00 +0.019 C ATOM 39 C LIG 1 11.673 3.254 0.459 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.236 1.933 2.328 0.00 0.00 -0.274 OA BRANCH 30 41 ATOM 41 C LIG 1 14.303 -1.836 -1.682 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 15.485 -2.171 -0.799 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.781 -1.772 -1.165 0.00 0.00 +0.007 A ATOM 44 C LIG 1 17.869 -2.065 -0.342 0.00 0.00 +0.038 A ATOM 45 C LIG 1 17.663 -2.756 0.845 0.00 0.00 +0.123 A ATOM 46 F LIG 1 18.707 -3.036 1.635 0.00 0.00 -0.205 F ATOM 47 C LIG 1 16.389 -3.158 1.227 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.299 -2.865 0.407 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 49 ATOM 49 C LIG 1 -0.858 -2.041 1.750 0.00 0.00 +0.195 C BRANCH 49 50 ATOM 50 O LIG 1 -1.861 -2.918 1.235 0.00 0.00 -0.373 OA BRANCH 50 51 ATOM 51 C LIG 1 -2.936 -2.286 0.529 0.00 0.00 +0.193 C BRANCH 51 54 ATOM 52 N LIG 1 -6.019 -0.214 1.366 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -5.257 -1.290 0.748 0.00 0.00 +0.118 C ATOM 54 C LIG 1 -3.858 -1.426 1.416 0.00 0.00 +0.158 C ATOM 55 O LIG 1 -3.224 -0.154 1.690 0.00 0.00 -0.372 OA ATOM 56 C LIG 1 -3.822 0.934 0.989 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -5.317 1.072 1.334 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -7.465 -0.168 1.150 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.221 1.654 -3.385 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.191 0.632 -2.785 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -8.520 -0.654 -2.527 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -9.257 -1.297 -2.231 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -7.591 -0.547 -1.383 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -8.046 0.368 -0.203 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -9.536 0.523 -0.235 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -9.918 1.179 -1.522 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -10.057 1.318 0.906 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -11.574 1.569 0.811 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -12.409 0.500 1.120 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -13.785 0.509 1.174 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -14.643 1.632 0.938 0.00 0.00 +0.034 A ATOM 72 C LIG 1 -15.977 1.512 1.052 0.00 0.00 +0.023 A ATOM 73 C LIG 1 -16.564 0.203 1.495 0.00 0.00 +0.255 A ATOM 74 N LIG 1 -15.671 -0.873 1.638 0.00 0.00 -0.313 N ATOM 75 C LIG 1 -16.241 -2.133 2.080 0.00 0.00 +0.152 C ATOM 76 O LIG 1 -17.771 0.122 1.722 0.00 0.00 -0.267 OA ATOM 77 C LIG 1 -14.300 -0.692 1.485 0.00 0.00 +0.050 A ATOM 78 C LIG 1 -13.206 -1.737 1.616 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -13.172 -2.483 2.953 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -13.200 -2.726 0.438 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -11.939 -0.837 1.508 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -11.967 2.686 0.466 0.00 0.00 -0.274 OA BRANCH 72 83 ATOM 83 C LIG 1 -16.926 2.650 0.800 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -17.522 2.621 -0.592 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -16.831 3.189 -1.675 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -17.371 3.142 -2.961 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.599 2.524 -3.167 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -19.115 2.478 -4.402 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -19.298 1.953 -2.110 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -18.758 1.998 -0.824 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 72 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20