REMARK Name = BDB042311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.234 -0.837 1.024 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.778 -1.408 1.814 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.796 -2.189 1.243 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.762 -2.425 -0.138 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.764 -1.861 -0.935 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.233 -1.075 -0.357 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.880 -2.777 2.116 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 4.198 -2.554 1.577 0.00 0.00 -0.309 N ATOM 9 H LIG 1 4.524 -3.123 0.801 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.875 -1.363 1.744 0.00 0.00 +0.243 C ATOM 11 O LIG 1 4.509 -0.473 2.503 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 6.144 -1.262 0.877 0.00 0.00 +0.217 C ATOM 13 O LIG 1 6.157 -2.338 -0.093 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 7.302 -2.217 -0.944 0.00 0.00 +0.176 C ATOM 15 C LIG 1 7.295 -0.880 -1.702 0.00 0.00 +0.112 C ATOM 16 N LIG 1 7.304 0.262 -0.765 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 6.156 0.110 0.173 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.181 1.564 -1.470 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.337 1.952 -2.449 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.645 2.041 -1.738 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.054 3.450 -1.550 0.00 0.00 +0.103 C ATOM 22 C LIG 1 10.007 4.369 -2.809 0.00 0.00 +0.065 C ATOM 23 C LIG 1 11.389 4.571 -3.437 0.00 0.00 +0.025 C ATOM 24 N LIG 1 9.065 3.911 -3.856 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 9.541 3.227 -4.444 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.925 3.251 -3.210 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.674 1.229 -2.416 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 12.000 1.184 -1.643 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.012 0.481 -0.446 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.096 0.269 0.373 0.00 0.00 +0.057 A ATOM 31 C LIG 1 12.781 -0.494 1.425 0.00 0.00 +0.048 A ATOM 32 N LIG 1 13.716 -0.865 2.349 0.00 0.00 -0.324 N ATOM 33 H LIG 1 13.471 -1.454 3.133 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.040 -0.492 2.260 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.404 0.390 1.097 0.00 0.00 +0.023 A ATOM 36 O LIG 1 15.861 -0.856 3.095 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 11.337 -0.901 1.444 0.00 0.00 +0.023 C ATOM 38 C LIG 1 10.608 -0.381 2.688 0.00 0.00 +0.019 C ATOM 39 C LIG 1 11.169 -2.418 1.316 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.444 0.744 0.217 0.00 0.00 +0.034 A ATOM 41 C LIG 1 10.829 -0.173 0.167 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.989 1.742 -2.130 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.822 0.874 1.011 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.692 0.001 0.132 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.824 0.282 -1.238 0.00 0.00 +0.007 A ATOM 46 C LIG 1 18.608 -0.536 -2.053 0.00 0.00 +0.038 A ATOM 47 C LIG 1 19.252 -1.637 -1.501 0.00 0.00 +0.123 A ATOM 48 F LIG 1 20.000 -2.424 -2.287 0.00 0.00 -0.205 F ATOM 49 C LIG 1 19.126 -1.937 -0.150 0.00 0.00 +0.038 A ATOM 50 C LIG 1 18.345 -1.121 0.668 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 C LIG 1 -1.320 -0.009 1.657 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 -3.597 -0.260 2.537 0.00 0.00 +0.243 C ATOM 53 N LIG 1 -2.506 -0.799 1.881 0.00 0.00 -0.309 N ATOM 54 H LIG 1 -2.441 -1.803 1.745 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -3.650 0.924 2.868 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 -7.089 -1.739 2.029 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -5.945 -0.803 1.918 0.00 0.00 +0.125 C ATOM 58 C LIG 1 -4.746 -1.247 2.782 0.00 0.00 +0.217 C ATOM 59 O LIG 1 -5.055 -1.304 4.182 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 -6.454 -1.445 4.450 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -7.169 -2.303 3.395 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -8.362 -1.122 1.607 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -9.574 -0.896 -4.049 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -9.512 -1.190 -2.549 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -8.177 -1.710 -2.227 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -7.472 -1.034 -2.522 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -8.072 -1.925 -0.777 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.425 -0.681 0.104 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.765 -0.122 -0.264 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -9.842 0.086 -1.734 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -10.055 1.159 0.425 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.523 1.587 0.231 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.492 0.805 0.846 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.856 0.996 0.807 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -14.498 0.118 1.585 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -15.856 0.141 1.727 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -16.331 -0.513 2.337 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -16.656 1.061 1.086 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -15.953 2.021 0.165 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -17.867 1.091 1.277 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.574 -0.837 2.283 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -13.582 -0.606 3.797 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -13.882 -2.296 1.951 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -14.605 1.978 0.073 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -12.215 -0.399 1.667 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.771 2.611 -0.415 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -16.806 3.022 -0.561 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.416 2.472 -1.834 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -16.710 2.539 -3.047 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -17.265 2.014 -4.215 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -18.524 1.425 -4.173 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -19.057 0.925 -5.297 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -19.235 1.341 -2.983 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -18.681 1.864 -1.815 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18