REMARK Name = BDB011710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.543 -0.095 -3.316 0.00 0.00 +0.001 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.137 -0.832 -2.157 0.00 0.00 +0.009 C BRANCH 2 3 ATOM 3 C LIG 1 1.452 -0.182 -1.719 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 2.122 -0.950 -0.579 0.00 0.00 +0.220 C ATOM 5 N LIG 1 3.385 -0.485 -0.160 0.00 0.00 -0.267 N ATOM 6 C LIG 1 3.945 -0.983 1.068 0.00 0.00 +0.058 A ATOM 7 C LIG 1 5.295 -1.403 1.195 0.00 0.00 +0.058 A ATOM 8 C LIG 1 5.702 -1.980 2.417 0.00 0.00 +0.025 A ATOM 9 C LIG 1 4.831 -2.104 3.501 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.521 -1.673 3.382 0.00 0.00 +0.002 A ATOM 11 N LIG 1 6.242 -1.331 0.116 0.00 0.00 -0.264 N ATOM 12 C LIG 1 6.285 -0.287 -0.798 0.00 0.00 +0.242 C ATOM 13 O LIG 1 6.963 -0.307 -1.834 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 5.475 0.952 -0.440 0.00 0.00 +0.177 C ATOM 15 C LIG 1 3.084 -1.126 2.176 0.00 0.00 +0.025 A ATOM 16 C LIG 1 4.029 0.664 -0.804 0.00 0.00 +0.145 C ATOM 17 O LIG 1 1.559 -1.926 -0.078 0.00 0.00 -0.275 OA BRANCH 14 18 ATOM 18 N LIG 1 6.022 2.069 -1.212 0.00 0.00 -0.301 N ATOM 19 H LIG 1 6.639 1.824 -1.984 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 5.867 3.379 -0.813 0.00 0.00 +0.230 C ATOM 21 O LIG 1 5.181 3.663 0.166 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 6.636 4.394 -1.699 0.00 0.00 +0.137 C ATOM 23 C LIG 1 8.149 4.207 -1.556 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 N LIG 1 6.191 5.790 -1.492 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 6.557 6.367 -2.250 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 6.599 6.378 -0.222 0.00 0.00 +0.101 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 11 27 ATOM 27 C LIG 1 7.234 -2.396 -0.045 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 8.598 -2.281 0.648 0.00 0.00 +0.020 A ATOM 29 C LIG 1 9.420 -3.466 0.686 0.00 0.00 -0.010 A ATOM 30 C LIG 1 10.680 -3.416 1.335 0.00 0.00 -0.016 A ATOM 31 C LIG 1 11.502 -4.555 1.406 0.00 0.00 +0.023 A ATOM 32 C LIG 1 11.097 -5.758 0.836 0.00 0.00 +0.018 A ATOM 33 C LIG 1 9.879 -5.842 0.182 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 12.212 -7.279 0.951 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 11.121 -2.223 1.904 0.00 0.00 +0.012 A ATOM 36 C LIG 1 10.341 -1.070 1.843 0.00 0.00 +0.046 A ATOM 37 C LIG 1 9.058 -4.712 0.105 0.00 0.00 +0.010 A ATOM 38 C LIG 1 9.089 -1.081 1.222 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 8.301 0.035 1.140 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 8.741 1.236 1.759 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -1.117 1.285 -2.964 0.00 0.00 +0.009 C BRANCH 41 42 ATOM 42 C LIG 1 -2.294 1.244 -1.983 0.00 0.00 +0.096 C BRANCH 42 53 ATOM 43 C LIG 1 -5.848 1.689 -0.428 0.00 0.00 +0.177 C ATOM 44 C LIG 1 -6.976 0.933 0.241 0.00 0.00 +0.242 C ATOM 45 O LIG 1 -7.493 1.417 1.261 0.00 0.00 -0.273 OA ATOM 46 N LIG 1 -7.377 -0.295 -0.292 0.00 0.00 -0.264 N ATOM 47 C LIG 1 -6.840 -0.969 -1.480 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -5.557 -0.793 -2.092 0.00 0.00 +0.058 A ATOM 49 C LIG 1 -5.219 -1.643 -3.181 0.00 0.00 +0.025 A ATOM 50 C LIG 1 -6.094 -2.575 -3.729 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -7.356 -2.696 -3.199 0.00 0.00 +0.002 A ATOM 52 N LIG 1 -4.503 0.108 -1.661 0.00 0.00 -0.267 N ATOM 53 C LIG 1 -3.554 0.615 -2.579 0.00 0.00 +0.220 C ATOM 54 O LIG 1 -3.700 0.592 -3.803 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 -7.710 -1.911 -2.102 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -4.658 0.750 -0.371 0.00 0.00 +0.145 C BRANCH 43 58 ATOM 57 C LIG 1 -6.163 4.114 -0.079 0.00 0.00 +0.230 C ATOM 58 N LIG 1 -5.589 2.924 0.328 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -5.539 2.800 1.334 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 -6.742 4.251 -1.154 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 -6.048 5.255 0.959 0.00 0.00 +0.137 C ATOM 62 C LIG 1 -7.385 5.353 1.693 0.00 0.00 +0.034 C BRANCH 61 64 ATOM 63 C LIG 1 -5.557 7.653 1.103 0.00 0.00 +0.101 C ATOM 64 N LIG 1 -5.654 6.485 0.248 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -6.327 6.648 -0.507 0.00 0.00 +0.122 HD ENDBRANCH 61 64 ENDBRANCH 57 61 ENDBRANCH 43 58 BRANCH 46 66 ATOM 66 C LIG 1 -8.462 -0.957 0.477 0.00 0.00 +0.153 C BRANCH 66 67 ATOM 67 C LIG 1 -8.116 -2.329 1.051 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -8.968 -3.466 0.873 0.00 0.00 -0.010 A ATOM 69 C LIG 1 -8.538 -4.730 1.367 0.00 0.00 -0.016 A ATOM 70 C LIG 1 -9.326 -5.878 1.182 0.00 0.00 +0.023 A ATOM 71 C LIG 1 -10.549 -5.801 0.525 0.00 0.00 +0.018 A ATOM 72 C LIG 1 -11.011 -4.582 0.058 0.00 0.00 +0.016 A ATOM 73 BR LIG 1 -11.591 -7.357 0.283 0.00 0.00 -0.050 Br ATOM 74 C LIG 1 -7.322 -4.845 2.049 0.00 0.00 +0.012 A ATOM 75 C LIG 1 -6.532 -3.728 2.283 0.00 0.00 +0.046 A ATOM 76 C LIG 1 -10.234 -3.432 0.235 0.00 0.00 +0.010 A ATOM 77 C LIG 1 -6.944 -2.482 1.819 0.00 0.00 +0.125 A BRANCH 77 78 ATOM 78 O LIG 1 -6.137 -1.408 2.099 0.00 0.00 -0.495 OA ATOM 79 C LIG 1 -6.452 -0.882 3.392 0.00 0.00 +0.277 C ENDBRANCH 77 78 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 42 53 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18