REMARK Name = BDB011694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.152 -2.187 -1.913 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.562 -0.958 -2.246 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.827 -0.803 -2.176 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.633 -1.878 -1.771 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.043 -3.109 -1.461 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.344 -3.264 -1.531 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 4.508 -0.763 0.327 0.00 0.00 +0.177 C ATOM 8 C LIG 1 5.275 0.514 0.075 0.00 0.00 +0.242 C ATOM 9 O LIG 1 5.304 1.385 0.956 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 5.867 0.687 -1.173 0.00 0.00 -0.264 N ATOM 11 C LIG 1 5.751 -0.200 -2.325 0.00 0.00 +0.058 A ATOM 12 C LIG 1 4.678 -1.101 -2.618 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.735 -1.802 -3.856 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.796 -1.700 -4.754 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.850 -0.872 -4.453 0.00 0.00 +0.002 A ATOM 16 N LIG 1 3.470 -1.303 -1.834 0.00 0.00 -0.263 N ATOM 17 C LIG 1 2.622 -2.407 -2.061 0.00 0.00 +0.251 C ATOM 18 O LIG 1 2.995 -3.526 -2.402 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 6.817 -0.136 -3.270 0.00 0.00 +0.025 A ATOM 20 C LIG 1 3.291 -0.615 -0.566 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 4.963 -1.480 2.648 0.00 0.00 +0.230 C ATOM 22 N LIG 1 4.152 -0.792 1.754 0.00 0.00 -0.301 N ATOM 23 H LIG 1 3.797 0.090 2.108 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 5.830 -2.269 2.277 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 4.707 -1.106 4.128 0.00 0.00 +0.137 C ATOM 26 C LIG 1 5.752 -0.093 4.593 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 5.781 -3.046 5.228 0.00 0.00 +0.101 C ATOM 28 N LIG 1 4.555 -2.288 5.005 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 4.207 -1.976 5.909 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 6.742 1.868 -1.258 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 8.216 1.747 -0.842 0.00 0.00 +0.020 A ATOM 32 C LIG 1 9.066 2.888 -1.067 0.00 0.00 -0.010 A ATOM 33 C LIG 1 10.437 2.815 -0.706 0.00 0.00 -0.016 A ATOM 34 C LIG 1 11.300 3.905 -0.921 0.00 0.00 +0.023 A ATOM 35 C LIG 1 10.827 5.082 -1.490 0.00 0.00 +0.018 A ATOM 36 C LIG 1 9.493 5.193 -1.848 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 12.005 6.531 -1.778 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 10.942 1.651 -0.127 0.00 0.00 +0.012 A ATOM 39 C LIG 1 10.118 0.553 0.104 0.00 0.00 +0.046 A ATOM 40 C LIG 1 8.628 4.112 -1.637 0.00 0.00 +0.010 A ATOM 41 C LIG 1 8.768 0.583 -0.251 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 7.933 -0.482 -0.035 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 8.506 -1.742 0.301 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 -3.121 -1.764 -1.779 0.00 0.00 +0.251 C ATOM 45 N LIG 1 -3.692 -0.534 -1.383 0.00 0.00 -0.263 N ATOM 46 C LIG 1 -4.936 -0.082 -1.964 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -5.870 0.837 -1.402 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -7.027 1.121 -2.187 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -7.261 0.601 -3.460 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -6.325 -0.231 -4.020 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -5.792 1.517 -0.112 0.00 0.00 -0.264 N ATOM 52 C LIG 1 -5.011 1.189 0.996 0.00 0.00 +0.242 C ATOM 53 O LIG 1 -4.931 1.922 1.991 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 -4.220 -0.091 1.000 0.00 0.00 +0.177 C ATOM 55 C LIG 1 -5.190 -0.557 -3.283 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -3.218 0.035 -0.134 0.00 0.00 +0.145 C ATOM 57 O LIG 1 -3.763 -2.738 -2.172 0.00 0.00 -0.270 OA BRANCH 54 58 ATOM 58 N LIG 1 -5.089 -1.257 0.980 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -6.039 -1.129 0.649 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.628 -2.518 1.268 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -3.457 -2.739 1.572 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -5.720 -3.608 1.217 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -6.629 -3.471 2.441 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -5.144 -4.970 1.224 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -4.368 -4.972 1.893 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -4.600 -5.324 -0.084 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 -6.608 2.729 0.096 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 -7.964 2.600 0.804 0.00 0.00 +0.020 A ATOM 69 C LIG 1 -8.665 3.821 1.113 0.00 0.00 -0.010 A ATOM 70 C LIG 1 -9.909 3.754 1.796 0.00 0.00 -0.016 A ATOM 71 C LIG 1 -10.622 4.924 2.108 0.00 0.00 +0.023 A ATOM 72 C LIG 1 -10.130 6.172 1.748 0.00 0.00 +0.018 A ATOM 73 C LIG 1 -8.917 6.277 1.084 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 -11.112 7.730 2.163 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 -10.431 2.518 2.174 0.00 0.00 +0.012 A ATOM 76 C LIG 1 -9.768 1.338 1.855 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -8.198 5.119 0.775 0.00 0.00 +0.010 A ATOM 78 C LIG 1 -8.565 1.364 1.143 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 -7.940 0.190 0.803 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 -8.814 -0.858 0.379 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 4 44 TORSDOF 14