REMARK Name = BDB011711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.507 2.127 -3.889 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.545 1.810 -3.094 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 -1.534 2.728 -2.983 0.00 0.00 +0.127 A ATOM 4 C LIG 1 -1.494 3.959 -3.634 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.396 4.260 -4.440 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.620 3.322 -4.586 0.00 0.00 +0.033 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 2.355 0.233 -0.483 0.00 0.00 +0.177 C ATOM 8 C LIG 1 3.794 -0.259 -0.449 0.00 0.00 +0.242 C ATOM 9 O LIG 1 4.579 0.161 0.411 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 4.161 -1.226 -1.380 0.00 0.00 -0.264 N ATOM 11 C LIG 1 3.314 -1.774 -2.412 0.00 0.00 +0.058 A ATOM 12 C LIG 1 2.299 -1.084 -3.124 0.00 0.00 +0.058 A ATOM 13 C LIG 1 1.563 -1.805 -4.102 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.812 -3.140 -4.409 0.00 0.00 +0.002 A ATOM 15 C LIG 1 2.814 -3.804 -3.733 0.00 0.00 +0.002 A ATOM 16 N LIG 1 1.898 0.287 -2.955 0.00 0.00 -0.262 N ATOM 17 C LIG 1 1.514 1.042 -4.093 0.00 0.00 +0.269 C ATOM 18 O LIG 1 1.915 0.840 -5.238 0.00 0.00 -0.268 OA ATOM 19 C LIG 1 3.549 -3.129 -2.757 0.00 0.00 +0.025 A ATOM 20 C LIG 1 2.231 1.046 -1.759 0.00 0.00 +0.146 C BRANCH 7 22 ATOM 21 C LIG 1 2.483 2.243 0.994 0.00 0.00 +0.230 C ATOM 22 N LIG 1 2.063 0.946 0.775 0.00 0.00 -0.301 N ATOM 23 H LIG 1 2.057 0.345 1.595 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 2.760 3.022 0.084 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 2.544 2.654 2.486 0.00 0.00 +0.137 C ATOM 26 C LIG 1 1.162 3.122 2.921 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 4.888 3.279 2.527 0.00 0.00 +0.101 C ATOM 28 N LIG 1 3.515 3.756 2.682 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 3.343 4.434 1.932 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 5.564 -1.659 -1.338 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 6.041 -2.792 -0.415 0.00 0.00 +0.020 A ATOM 32 C LIG 1 5.301 -3.424 0.648 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.978 -4.372 1.469 0.00 0.00 -0.016 A ATOM 34 C LIG 1 5.331 -5.003 2.545 0.00 0.00 +0.023 A ATOM 35 C LIG 1 4.002 -4.731 2.838 0.00 0.00 +0.018 A ATOM 36 C LIG 1 3.299 -3.835 2.058 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 3.151 -5.601 4.283 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 7.309 -4.706 1.224 0.00 0.00 +0.012 A ATOM 39 C LIG 1 8.010 -4.129 0.174 0.00 0.00 +0.046 A ATOM 40 C LIG 1 3.934 -3.213 0.976 0.00 0.00 +0.010 A ATOM 41 C LIG 1 7.399 -3.176 -0.635 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 8.039 -2.552 -1.681 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 9.390 -2.904 -1.945 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 3 44 ATOM 44 C LIG 1 -2.796 2.300 -2.287 0.00 0.00 +0.269 C ATOM 45 N LIG 1 -2.760 1.329 -1.258 0.00 0.00 -0.262 N ATOM 46 C LIG 1 -3.958 0.599 -0.971 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -4.444 0.338 0.329 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -5.647 -0.386 0.463 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -6.360 -0.845 -0.645 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -5.886 -0.588 -1.920 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -3.821 0.813 1.525 0.00 0.00 -0.264 N ATOM 52 C LIG 1 -2.456 0.776 1.764 0.00 0.00 +0.242 C ATOM 53 O LIG 1 -1.954 1.208 2.809 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 -1.551 0.162 0.707 0.00 0.00 +0.177 C ATOM 55 C LIG 1 -4.701 0.129 -2.076 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -1.524 1.052 -0.527 0.00 0.00 +0.146 C ATOM 57 O LIG 1 -3.844 2.814 -2.693 0.00 0.00 -0.268 OA BRANCH 54 58 ATOM 58 N LIG 1 -1.831 -1.247 0.414 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -2.715 -1.478 -0.021 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -1.026 -2.270 0.865 0.00 0.00 +0.230 C ATOM 61 O LIG 1 0.052 -2.070 1.419 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -1.588 -3.684 0.582 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -2.905 -3.888 1.335 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -0.640 -4.724 1.032 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -0.193 -4.389 1.893 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 0.390 -4.988 0.034 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 -4.665 1.477 2.535 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 -5.416 2.690 2.002 0.00 0.00 +0.020 A ATOM 69 C LIG 1 -6.844 2.779 2.020 0.00 0.00 -0.010 A ATOM 70 C LIG 1 -7.460 3.927 1.447 0.00 0.00 -0.016 A ATOM 71 C LIG 1 -8.860 4.053 1.423 0.00 0.00 +0.023 A ATOM 72 C LIG 1 -9.672 3.062 1.963 0.00 0.00 +0.018 A ATOM 73 C LIG 1 -9.103 1.939 2.544 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 -11.552 3.249 1.906 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 -6.679 4.952 0.897 0.00 0.00 +0.012 A ATOM 76 C LIG 1 -5.293 4.876 0.912 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -7.710 1.798 2.570 0.00 0.00 +0.010 A ATOM 78 C LIG 1 -4.670 3.768 1.479 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 -3.300 3.700 1.435 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 -2.714 4.549 2.421 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 3 44 TORSDOF 14