REMARK Name = BDB006043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.735 -2.703 -1.516 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.388 -3.740 -1.463 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 1.721 -3.244 -2.029 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 5.614 -1.274 0.081 0.00 0.00 +0.176 C ATOM 5 C LIG 1 6.452 0.025 0.169 0.00 0.00 +0.238 C ATOM 6 O LIG 1 7.251 0.208 1.090 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 6.291 0.982 -0.815 0.00 0.00 -0.285 N ATOM 8 C LIG 1 5.321 1.009 -1.910 0.00 0.00 +0.078 C ATOM 9 C LIG 1 5.989 1.903 -2.970 0.00 0.00 +0.025 C ATOM 10 C LIG 1 6.803 2.889 -2.126 0.00 0.00 +0.034 C ATOM 11 C LIG 1 3.960 1.610 -1.506 0.00 0.00 +0.041 C ATOM 12 C LIG 1 3.297 1.036 -0.256 0.00 0.00 +0.111 C ATOM 13 N LIG 1 3.263 -0.421 -0.209 0.00 0.00 -0.283 N ATOM 14 C LIG 1 2.428 -1.069 -1.104 0.00 0.00 +0.302 C ATOM 15 N LIG 1 2.476 -2.431 -1.095 0.00 0.00 -0.299 N ATOM 16 H LIG 1 3.260 -2.891 -0.657 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 1.675 -0.457 -1.857 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 7.321 2.009 -0.985 0.00 0.00 +0.162 C ATOM 19 C LIG 1 4.226 -1.051 0.694 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 7.394 -2.977 0.235 0.00 0.00 +0.230 C ATOM 21 N LIG 1 6.330 -2.325 0.815 0.00 0.00 -0.301 N ATOM 22 H LIG 1 6.207 -2.419 1.810 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 7.677 -2.837 -0.950 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 8.220 -3.849 1.209 0.00 0.00 +0.137 C ATOM 25 C LIG 1 9.153 -2.922 1.990 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 9.704 -5.813 1.222 0.00 0.00 +0.101 C ATOM 27 N LIG 1 8.907 -4.892 0.438 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 9.458 -4.446 -0.288 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 8.669 1.380 -1.412 0.00 0.00 +0.234 C ATOM 30 N LIG 1 9.774 1.987 -0.840 0.00 0.00 -0.310 N ATOM 31 H LIG 1 9.613 2.517 0.012 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 8.758 0.458 -2.218 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 11.091 1.397 -0.989 0.00 0.00 +0.080 C ATOM 34 C LIG 1 12.269 2.316 -0.589 0.00 0.00 +0.039 C ATOM 35 C LIG 1 13.416 1.324 -0.368 0.00 0.00 +0.010 C ATOM 36 C LIG 1 12.784 -0.022 -0.001 0.00 0.00 +0.002 C ATOM 37 C LIG 1 11.277 0.144 -0.128 0.00 0.00 +0.023 C BRANCH 34 38 ATOM 38 C LIG 1 11.973 3.239 0.590 0.00 0.00 -0.043 A ATOM 39 C LIG 1 12.003 2.812 1.926 0.00 0.00 +0.004 A ATOM 40 C LIG 1 11.649 3.683 2.962 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.275 4.995 2.676 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.242 5.436 1.360 0.00 0.00 +0.000 A ATOM 43 C LIG 1 11.587 4.567 0.329 0.00 0.00 +0.004 A ENDBRANCH 34 38 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -0.876 -1.873 -0.238 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 -1.688 -2.591 0.845 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 -1.818 -1.770 2.123 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 N LIG 1 -2.437 -0.486 1.869 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -1.843 0.319 1.977 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -3.750 -0.253 2.149 0.00 0.00 +0.302 C ATOM 50 N LIG 1 -4.219 0.983 1.722 0.00 0.00 -0.283 N ATOM 51 C LIG 1 -5.565 1.383 2.157 0.00 0.00 +0.141 C ATOM 52 C LIG 1 -6.740 0.803 1.347 0.00 0.00 +0.176 C ATOM 53 C LIG 1 -7.161 1.818 0.264 0.00 0.00 +0.238 C ATOM 54 O LIG 1 -7.789 2.830 0.567 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -6.735 1.601 -1.047 0.00 0.00 -0.285 N ATOM 56 C LIG 1 -5.348 1.883 -1.422 0.00 0.00 +0.078 C ATOM 57 C LIG 1 -5.383 1.701 -2.940 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -6.689 2.372 -3.331 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -4.225 1.051 -0.799 0.00 0.00 +0.041 C ATOM 60 C LIG 1 -7.602 2.164 -2.114 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -3.693 1.629 0.522 0.00 0.00 +0.111 C ATOM 62 O LIG 1 -4.484 -1.075 2.688 0.00 0.00 -0.253 OA BRANCH 52 63 ATOM 63 N LIG 1 -6.482 -0.555 0.867 0.00 0.00 -0.301 N ATOM 64 H LIG 1 -5.812 -1.066 1.434 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -7.521 -1.350 0.434 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -8.667 -0.932 0.309 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -7.076 -2.792 0.100 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -6.771 -2.864 -1.393 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -8.112 -3.784 0.446 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -7.865 -4.688 0.043 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -8.278 -3.915 1.885 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 -8.850 1.309 -2.430 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -9.786 1.306 -1.415 0.00 0.00 -0.310 N ATOM 74 H LIG 1 -9.524 1.710 -0.519 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 -9.032 0.765 -3.518 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -11.027 0.566 -1.498 0.00 0.00 +0.080 C ATOM 77 C LIG 1 -11.636 0.139 -0.144 0.00 0.00 +0.039 C ATOM 78 C LIG 1 -13.106 -0.100 -0.503 0.00 0.00 +0.010 C ATOM 79 C LIG 1 -13.450 0.925 -1.577 0.00 0.00 +0.002 C ATOM 80 C LIG 1 -12.129 1.351 -2.216 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 -11.457 1.056 1.057 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -11.754 2.426 1.038 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -11.563 3.210 2.177 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -11.078 2.638 3.351 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -10.779 1.281 3.385 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -10.969 0.497 2.251 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19