REMARK Name = BDB011700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.057 0.362 0.958 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.190 -0.705 0.697 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.065 -0.472 0.112 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -0.455 0.856 -0.191 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -1.684 1.086 -0.825 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -2.519 0.013 -1.140 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -2.143 -1.299 -0.841 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.403 1.919 0.128 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.924 -1.537 -0.208 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.651 1.675 0.707 0.00 0.00 +0.013 A ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 5.624 0.041 -1.044 0.00 0.00 +0.177 C ATOM 12 C LIG 1 6.852 0.913 -1.160 0.00 0.00 +0.242 C ATOM 13 O LIG 1 7.200 1.273 -2.294 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 7.489 1.378 -0.010 0.00 0.00 -0.264 N ATOM 15 C LIG 1 7.008 1.306 1.369 0.00 0.00 +0.058 A ATOM 16 C LIG 1 5.673 1.063 1.820 0.00 0.00 +0.058 A ATOM 17 C LIG 1 5.422 1.099 3.221 0.00 0.00 +0.025 A ATOM 18 C LIG 1 6.414 1.298 4.174 0.00 0.00 +0.002 A ATOM 19 C LIG 1 7.706 1.496 3.752 0.00 0.00 +0.002 A ATOM 20 N LIG 1 4.497 0.836 1.004 0.00 0.00 -0.263 N ATOM 21 C LIG 1 3.413 0.077 1.505 0.00 0.00 +0.251 C ATOM 22 O LIG 1 3.523 -0.819 2.340 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 7.985 1.505 2.385 0.00 0.00 +0.025 A ATOM 24 C LIG 1 4.586 0.975 -0.443 0.00 0.00 +0.145 C BRANCH 11 26 ATOM 25 C LIG 1 6.234 -2.370 -0.919 0.00 0.00 +0.230 C ATOM 26 N LIG 1 5.815 -1.210 -0.314 0.00 0.00 -0.301 N ATOM 27 H LIG 1 5.803 -1.169 0.699 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 6.321 -2.476 -2.142 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 6.483 -3.560 0.048 0.00 0.00 +0.137 C ATOM 30 C LIG 1 7.431 -3.212 1.194 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 8.291 -4.768 -1.127 0.00 0.00 +0.101 C ATOM 32 N LIG 1 6.894 -4.774 -0.705 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 6.320 -4.795 -1.554 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 11 26 BRANCH 14 34 ATOM 34 C LIG 1 8.721 2.157 -0.286 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 10.073 1.466 -0.098 0.00 0.00 +0.020 A ATOM 36 C LIG 1 11.207 2.221 0.366 0.00 0.00 -0.010 A ATOM 37 C LIG 1 12.444 1.552 0.588 0.00 0.00 -0.016 A ATOM 38 C LIG 1 13.566 2.252 1.063 0.00 0.00 +0.023 A ATOM 39 C LIG 1 13.496 3.619 1.315 0.00 0.00 +0.018 A ATOM 40 C LIG 1 12.315 4.306 1.088 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 15.014 4.544 1.954 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 12.559 0.183 0.330 0.00 0.00 +0.012 A ATOM 43 C LIG 1 11.481 -0.532 -0.178 0.00 0.00 +0.046 A ATOM 44 C LIG 1 11.191 3.617 0.621 0.00 0.00 +0.010 A ATOM 45 C LIG 1 10.267 0.110 -0.423 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 9.250 -0.639 -0.954 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 9.507 -0.930 -2.333 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 14 34 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 C LIG 1 -3.751 0.260 -1.917 0.00 0.00 +0.251 C ATOM 49 N LIG 1 -5.005 -0.015 -1.327 0.00 0.00 -0.263 N ATOM 50 C LIG 1 -6.169 -0.068 -2.176 0.00 0.00 +0.058 A ATOM 51 C LIG 1 -7.443 0.482 -1.881 0.00 0.00 +0.058 A ATOM 52 C LIG 1 -8.458 0.388 -2.865 0.00 0.00 +0.025 A ATOM 53 C LIG 1 -8.255 -0.249 -4.089 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -7.023 -0.808 -4.367 0.00 0.00 +0.002 A ATOM 55 N LIG 1 -7.801 1.147 -0.658 0.00 0.00 -0.264 N ATOM 56 C LIG 1 -7.251 0.867 0.589 0.00 0.00 +0.242 C ATOM 57 O LIG 1 -7.319 1.652 1.540 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 -6.460 -0.423 0.747 0.00 0.00 +0.177 C ATOM 59 C LIG 1 -6.001 -0.714 -3.425 0.00 0.00 +0.025 A ATOM 60 C LIG 1 -5.099 -0.122 0.131 0.00 0.00 +0.145 C ATOM 61 O LIG 1 -3.581 0.698 -3.053 0.00 0.00 -0.270 OA BRANCH 58 62 ATOM 62 N LIG 1 -7.090 -1.646 0.243 0.00 0.00 -0.301 N ATOM 63 H LIG 1 -7.758 -1.574 -0.512 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 -6.550 -2.884 0.524 0.00 0.00 +0.230 C ATOM 65 O LIG 1 -5.611 -3.029 1.303 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 -7.227 -4.054 -0.226 0.00 0.00 +0.137 C ATOM 67 C LIG 1 -8.617 -4.292 0.359 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 -6.438 -5.295 -0.093 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 -6.136 -5.368 0.883 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -5.245 -5.278 -0.934 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 58 62 BRANCH 55 71 ATOM 71 C LIG 1 -8.546 2.413 -0.768 0.00 0.00 +0.153 C BRANCH 71 72 ATOM 72 C LIG 1 -9.869 2.584 -0.008 0.00 0.00 +0.020 A ATOM 73 C LIG 1 -10.761 1.532 0.393 0.00 0.00 -0.010 A ATOM 74 C LIG 1 -11.930 1.877 1.130 0.00 0.00 -0.016 A ATOM 75 C LIG 1 -12.827 0.892 1.578 0.00 0.00 +0.023 A ATOM 76 C LIG 1 -12.606 -0.451 1.297 0.00 0.00 +0.018 A ATOM 77 C LIG 1 -11.497 -0.829 0.565 0.00 0.00 +0.016 A ATOM 78 BR LIG 1 -13.832 -1.756 1.903 0.00 0.00 -0.050 Br ATOM 79 C LIG 1 -12.219 3.215 1.415 0.00 0.00 +0.012 A ATOM 80 C LIG 1 -11.388 4.236 0.976 0.00 0.00 +0.046 A ATOM 81 C LIG 1 -10.598 0.149 0.120 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -10.225 3.934 0.275 0.00 0.00 +0.125 A BRANCH 82 83 ATOM 83 O LIG 1 -9.396 4.908 -0.234 0.00 0.00 -0.495 OA ATOM 84 C LIG 1 -9.413 6.176 0.419 0.00 0.00 +0.277 C ENDBRANCH 82 83 ENDBRANCH 71 72 ENDBRANCH 55 71 ENDBRANCH 6 48 TORSDOF 14