REMARK Name = BDB006019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.221 3.128 2.504 0.00 0.00 -0.089 S ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.747 1.042 1.412 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.558 0.596 0.828 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.332 1.200 1.142 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.270 2.259 2.052 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.464 2.707 2.626 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.689 2.108 2.309 0.00 0.00 +0.024 A BRANCH 2 19 ATOM 8 C LIG 1 -9.835 -0.437 0.996 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -10.389 -0.168 -0.437 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -11.293 -0.903 -0.876 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -10.053 0.971 -1.148 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.950 1.916 -0.948 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -9.248 3.075 -1.908 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -10.021 2.403 -3.036 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -7.559 1.334 -1.252 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.239 0.002 -0.583 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -7.261 0.050 0.879 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -6.179 0.555 1.627 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -4.952 0.419 1.023 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.865 -0.380 0.414 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -6.360 1.068 2.728 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -10.877 1.374 -2.302 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -8.555 0.206 1.548 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -9.279 -2.887 0.816 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -9.952 -1.847 1.413 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -10.333 -2.006 2.336 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -8.693 -2.792 -0.259 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -9.316 -4.203 1.628 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -8.165 -4.182 2.630 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -10.400 -5.642 0.005 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -9.171 -5.378 0.746 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -8.432 -5.160 0.068 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -12.200 2.012 -1.794 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -13.119 1.097 -1.337 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -12.850 0.118 -1.343 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -12.373 3.229 -1.722 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -14.366 1.486 -0.704 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -14.457 1.016 0.749 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -13.977 -0.232 1.184 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -14.098 -0.623 2.518 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -14.709 0.221 3.442 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -15.198 1.458 3.032 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -15.080 1.850 1.697 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -15.539 1.084 -1.590 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -16.011 2.004 -2.544 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -17.062 1.676 -3.398 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -17.657 0.421 -3.320 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -17.193 -0.511 -2.392 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -16.134 -0.187 -1.538 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 50 ATOM 50 C LIG 1 1.558 2.122 1.915 0.00 0.00 +0.013 A ATOM 51 C LIG 1 2.282 2.519 0.796 0.00 0.00 +0.017 A ATOM 52 C LIG 1 3.378 1.769 0.351 0.00 0.00 +0.024 A ATOM 53 C LIG 1 3.764 0.610 1.025 0.00 0.00 +0.035 A ATOM 54 C LIG 1 3.047 0.219 2.164 0.00 0.00 +0.024 A ATOM 55 C LIG 1 1.950 0.971 2.607 0.00 0.00 +0.017 A BRANCH 53 56 ATOM 56 N LIG 1 4.879 -0.172 0.643 0.00 0.00 -0.269 N ATOM 57 H LIG 1 5.055 -0.981 1.216 0.00 0.00 +0.156 HD ATOM 58 C LIG 1 5.509 -0.151 -0.584 0.00 0.00 +0.307 C ATOM 59 N LIG 1 6.785 -0.728 -0.606 0.00 0.00 -0.283 N ATOM 60 C LIG 1 7.510 -0.661 -1.883 0.00 0.00 +0.141 C ATOM 61 C LIG 1 9.050 -0.573 -1.911 0.00 0.00 +0.176 C ATOM 62 C LIG 1 9.718 0.744 -1.482 0.00 0.00 +0.238 C ATOM 63 O LIG 1 10.629 1.190 -2.203 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 9.510 1.327 -0.250 0.00 0.00 -0.285 N ATOM 65 C LIG 1 8.408 1.136 0.698 0.00 0.00 +0.078 C ATOM 66 C LIG 1 8.677 2.175 1.803 0.00 0.00 +0.025 C ATOM 67 C LIG 1 9.342 3.315 1.048 0.00 0.00 +0.034 C ATOM 68 C LIG 1 8.274 -0.255 1.334 0.00 0.00 +0.041 C ATOM 69 C LIG 1 10.250 2.567 0.076 0.00 0.00 +0.162 C ATOM 70 C LIG 1 7.480 -1.292 0.541 0.00 0.00 +0.111 C ATOM 71 O LIG 1 5.032 0.389 -1.581 0.00 0.00 -0.252 OA BRANCH 61 72 ATOM 72 N LIG 1 9.829 -1.673 -1.348 0.00 0.00 -0.301 N ATOM 73 H LIG 1 10.777 -1.442 -1.037 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 9.803 -2.933 -1.927 0.00 0.00 +0.230 C ATOM 75 O LIG 1 8.920 -3.327 -2.679 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 10.998 -3.808 -1.498 0.00 0.00 +0.137 C ATOM 77 C LIG 1 10.764 -4.313 -0.078 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 12.228 -2.980 -1.540 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 12.949 -3.396 -0.952 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 12.744 -2.871 -2.903 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 11.631 2.235 0.697 0.00 0.00 +0.234 C ATOM 82 N LIG 1 12.471 1.553 -0.152 0.00 0.00 -0.303 N ATOM 83 H LIG 1 12.127 1.351 -1.090 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 11.954 2.559 1.837 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 13.850 1.214 0.166 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 14.733 1.697 -0.984 0.00 0.00 -0.023 A ATOM 87 C LIG 1 15.753 2.632 -0.739 0.00 0.00 +0.006 A ATOM 88 C LIG 1 16.558 3.099 -1.779 0.00 0.00 +0.000 A ATOM 89 C LIG 1 16.350 2.646 -3.080 0.00 0.00 +0.000 A ATOM 90 C LIG 1 15.346 1.714 -3.341 0.00 0.00 +0.000 A ATOM 91 C LIG 1 14.540 1.243 -2.301 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 14.002 -0.258 0.565 0.00 0.00 -0.023 A ATOM 93 C LIG 1 15.082 -1.054 0.148 0.00 0.00 +0.006 A ATOM 94 C LIG 1 15.223 -2.374 0.590 0.00 0.00 +0.000 A ATOM 95 C LIG 1 14.299 -2.921 1.475 0.00 0.00 +0.000 A ATOM 96 C LIG 1 13.234 -2.145 1.924 0.00 0.00 +0.000 A ATOM 97 C LIG 1 13.091 -0.827 1.478 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 53 56 ENDBRANCH 1 50 TORSDOF 18