REMARK Name = BDB011706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.059 -1.893 -0.509 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -0.070 -1.648 0.289 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.303 -2.253 0.002 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -1.404 -3.103 -1.107 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.288 -3.358 -1.903 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.938 -2.768 -1.596 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.490 -2.004 0.899 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 -3.005 -0.575 0.787 0.00 0.00 +0.224 C ATOM 9 N LIG 1 -3.850 -0.242 -0.292 0.00 0.00 -0.267 N ATOM 10 C LIG 1 -4.027 1.137 -0.663 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -5.232 1.742 -1.127 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -5.130 3.117 -1.492 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.943 3.854 -1.444 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.787 3.246 -1.021 0.00 0.00 +0.002 A ATOM 15 N LIG 1 -6.568 1.133 -1.224 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -7.013 -0.103 -0.747 0.00 0.00 +0.242 C ATOM 17 O LIG 1 -8.188 -0.483 -0.896 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -6.093 -1.024 0.025 0.00 0.00 +0.177 C ATOM 19 C LIG 1 -2.833 1.910 -0.643 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -4.827 -1.189 -0.787 0.00 0.00 +0.145 C ATOM 21 O LIG 1 -2.624 0.256 1.623 0.00 0.00 -0.275 OA BRANCH 18 22 ATOM 22 N LIG 1 -6.807 -2.295 0.219 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -7.760 -2.313 -0.143 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -6.437 -3.197 1.188 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -5.396 -3.055 1.827 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.367 -4.430 1.337 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -8.816 -4.042 1.635 0.00 0.00 +0.034 C BRANCH 26 28 ATOM 28 N LIG 1 -6.798 -5.400 2.305 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.788 -5.439 2.134 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -6.993 -5.031 3.704 0.00 0.00 +0.101 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 18 22 BRANCH 15 31 ATOM 31 C LIG 1 -7.608 1.861 -1.974 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -8.482 2.923 -1.286 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -8.523 3.245 0.120 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -9.438 4.249 0.555 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -9.536 4.618 1.908 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -8.736 4.015 2.871 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -7.828 3.044 2.497 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -8.886 4.522 4.685 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -10.267 4.902 -0.359 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -10.227 4.595 -1.712 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -7.730 2.671 1.150 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -9.355 3.615 -2.178 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -9.262 3.263 -3.506 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -10.217 3.812 -4.408 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 15 31 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 45 ATOM 45 C LIG 1 2.408 -1.341 -0.093 0.00 0.00 +0.131 C BRANCH 45 56 ATOM 46 C LIG 1 6.257 -1.848 -0.375 0.00 0.00 +0.177 C ATOM 47 C LIG 1 7.595 -1.149 -0.304 0.00 0.00 +0.242 C ATOM 48 O LIG 1 8.551 -1.748 0.209 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 7.713 0.153 -0.798 0.00 0.00 -0.264 N ATOM 50 C LIG 1 6.728 0.859 -1.619 0.00 0.00 +0.058 A ATOM 51 C LIG 1 5.301 0.713 -1.608 0.00 0.00 +0.058 A ATOM 52 C LIG 1 4.539 1.589 -2.429 0.00 0.00 +0.025 A ATOM 53 C LIG 1 5.107 2.510 -3.300 0.00 0.00 +0.002 A ATOM 54 C LIG 1 6.476 2.590 -3.383 0.00 0.00 +0.002 A ATOM 55 N LIG 1 4.536 -0.196 -0.772 0.00 0.00 -0.267 N ATOM 56 C LIG 1 3.265 -0.693 -1.189 0.00 0.00 +0.224 C ATOM 57 O LIG 1 2.844 -0.578 -2.342 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 7.258 1.779 -2.560 0.00 0.00 +0.025 A ATOM 59 C LIG 1 5.266 -0.890 0.273 0.00 0.00 +0.145 C BRANCH 46 61 ATOM 60 C LIG 1 5.404 -4.103 0.148 0.00 0.00 +0.230 C ATOM 61 N LIG 1 6.348 -3.120 0.347 0.00 0.00 -0.301 N ATOM 62 H LIG 1 7.285 -3.501 0.464 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 4.378 -3.915 -0.498 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 5.698 -5.433 0.867 0.00 0.00 +0.137 C ATOM 65 C LIG 1 4.977 -5.424 2.216 0.00 0.00 +0.034 C BRANCH 64 67 ATOM 66 C LIG 1 7.541 -7.001 1.118 0.00 0.00 +0.101 C ATOM 67 N LIG 1 7.166 -5.594 1.033 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 7.470 -5.113 1.883 0.00 0.00 +0.122 HD ENDBRANCH 64 67 ENDBRANCH 60 64 ENDBRANCH 46 61 BRANCH 49 69 ATOM 69 C LIG 1 9.042 0.781 -0.548 0.00 0.00 +0.153 C BRANCH 69 70 ATOM 70 C LIG 1 9.015 2.174 0.085 0.00 0.00 +0.020 A ATOM 71 C LIG 1 8.387 2.408 1.352 0.00 0.00 -0.010 A ATOM 72 C LIG 1 8.302 3.737 1.842 0.00 0.00 -0.016 A ATOM 73 C LIG 1 7.648 4.012 3.055 0.00 0.00 +0.023 A ATOM 74 C LIG 1 7.101 2.983 3.817 0.00 0.00 +0.018 A ATOM 75 C LIG 1 7.214 1.669 3.392 0.00 0.00 +0.016 A ATOM 76 BR LIG 1 6.225 3.374 5.445 0.00 0.00 -0.050 Br ATOM 77 C LIG 1 8.886 4.783 1.119 0.00 0.00 +0.012 A ATOM 78 C LIG 1 9.577 4.540 -0.065 0.00 0.00 +0.046 A ATOM 79 C LIG 1 7.855 1.390 2.180 0.00 0.00 +0.010 A ATOM 80 C LIG 1 9.659 3.246 -0.582 0.00 0.00 +0.125 A BRANCH 80 81 ATOM 81 O LIG 1 10.349 2.928 -1.726 0.00 0.00 -0.495 OA ATOM 82 C LIG 1 11.137 3.947 -2.332 0.00 0.00 +0.277 C ENDBRANCH 80 81 ENDBRANCH 69 70 ENDBRANCH 49 69 ENDBRANCH 45 56 ENDBRANCH 1 45 TORSDOF 16