REMARK Name = BDB011701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.057 0.070 0.957 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.611 1.087 1.804 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.406 1.741 1.525 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.370 1.376 0.410 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.066 0.322 -0.406 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.275 -0.331 -0.129 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 5.685 1.187 -0.413 0.00 0.00 +0.177 C ATOM 8 C LIG 1 7.007 1.657 0.130 0.00 0.00 +0.242 C ATOM 9 O LIG 1 7.569 2.589 -0.463 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.564 1.052 1.257 0.00 0.00 -0.264 N ATOM 11 C LIG 1 6.978 0.029 2.127 0.00 0.00 +0.058 A ATOM 12 C LIG 1 5.610 -0.372 2.218 0.00 0.00 +0.058 A ATOM 13 C LIG 1 5.263 -1.352 3.192 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.187 -1.978 4.017 0.00 0.00 +0.002 A ATOM 15 C LIG 1 7.511 -1.637 3.905 0.00 0.00 +0.002 A ATOM 16 N LIG 1 4.488 0.174 1.486 0.00 0.00 -0.263 N ATOM 17 C LIG 1 3.344 -0.621 1.227 0.00 0.00 +0.251 C ATOM 18 O LIG 1 3.326 -1.851 1.230 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 7.886 -0.657 2.986 0.00 0.00 +0.025 A ATOM 20 C LIG 1 4.674 1.383 0.702 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 4.754 -0.595 -1.836 0.00 0.00 +0.230 C ATOM 22 N LIG 1 5.750 -0.150 -0.992 0.00 0.00 -0.301 N ATOM 23 H LIG 1 6.336 -0.838 -0.527 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 3.877 0.157 -2.259 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 4.858 -2.090 -2.223 0.00 0.00 +0.137 C ATOM 26 C LIG 1 5.962 -2.249 -3.268 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 3.500 -3.950 -3.064 0.00 0.00 +0.101 C ATOM 28 N LIG 1 3.539 -2.552 -2.685 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 3.218 -1.951 -3.448 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 8.891 1.605 1.616 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 10.152 0.849 1.185 0.00 0.00 +0.020 A ATOM 32 C LIG 1 11.376 1.078 1.906 0.00 0.00 -0.010 A ATOM 33 C LIG 1 12.538 0.334 1.562 0.00 0.00 -0.016 A ATOM 34 C LIG 1 13.744 0.520 2.258 0.00 0.00 +0.023 A ATOM 35 C LIG 1 13.827 1.448 3.290 0.00 0.00 +0.018 A ATOM 36 C LIG 1 12.719 2.202 3.642 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 15.456 1.681 4.218 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 12.493 -0.595 0.519 0.00 0.00 +0.012 A ATOM 39 C LIG 1 11.326 -0.776 -0.212 0.00 0.00 +0.046 A ATOM 40 C LIG 1 11.513 2.019 2.958 0.00 0.00 +0.010 A ATOM 41 C LIG 1 10.181 -0.037 0.090 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 9.065 -0.254 -0.677 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 9.241 0.298 -1.990 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 -1.617 2.162 0.158 0.00 0.00 +0.244 C ATOM 45 N LIG 1 -2.276 1.971 -1.037 0.00 0.00 -0.307 N ATOM 46 H LIG 1 -1.963 1.274 -1.710 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -2.016 2.968 0.995 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.411 2.806 -1.410 0.00 0.00 +0.093 C ATOM 49 C LIG 1 -4.689 2.478 -0.627 0.00 0.00 +0.131 C ATOM 50 N LIG 1 -5.365 1.445 -1.409 0.00 0.00 -0.287 N ATOM 51 C LIG 1 -6.612 0.915 -1.143 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -7.141 0.131 -1.941 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -4.761 1.323 -2.739 0.00 0.00 +0.164 C ATOM 54 C LIG 1 -3.851 2.552 -2.853 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 -3.974 -0.002 -2.859 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -4.770 -1.128 -2.876 0.00 0.00 -0.311 N ATOM 57 H LIG 1 -5.735 -0.986 -2.564 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -2.746 -0.046 -2.941 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -4.209 -2.468 -2.783 0.00 0.00 +0.073 C ATOM 60 C LIG 1 -3.775 -2.792 -1.340 0.00 0.00 +0.022 C ATOM 61 C LIG 1 -4.889 -3.477 -0.558 0.00 0.00 +0.002 C ATOM 62 C LIG 1 -5.292 -4.809 -1.191 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -5.044 -4.860 -2.700 0.00 0.00 +0.002 C ATOM 64 C LIG 1 -5.211 -3.491 -3.346 0.00 0.00 +0.022 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 65 ATOM 65 C LIG 1 -7.306 1.315 0.184 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 -7.133 0.214 1.258 0.00 0.00 +0.018 C ATOM 67 C LIG 1 -7.505 0.753 2.653 0.00 0.00 +0.006 C ATOM 68 C LIG 1 -7.308 -0.296 3.745 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -8.065 -1.583 3.436 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -7.697 -2.129 2.059 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -7.920 -1.081 0.969 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 72 ATOM 72 N LIG 1 -8.695 1.640 -0.098 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -9.414 0.930 -0.048 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 -9.037 2.815 -0.742 0.00 0.00 +0.230 C ATOM 75 O LIG 1 -8.214 3.673 -1.048 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 -10.545 2.915 -1.077 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -10.897 4.237 -1.760 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 -11.390 2.623 0.108 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -12.368 2.708 -0.172 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 -11.158 3.540 1.227 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 65 72 ENDBRANCH 51 65 ENDBRANCH 45 48 ENDBRANCH 4 44 TORSDOF 16