REMARK Name = BDB044364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.374 -1.396 -0.501 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.594 -0.763 -0.008 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.464 0.145 0.433 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.822 -1.045 -0.550 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.020 -2.030 -1.264 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.944 -0.048 -0.200 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.975 -0.231 -1.225 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.983 -1.143 -1.672 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.632 0.835 -1.796 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.600 1.968 -1.325 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.490 0.456 -3.011 0.00 0.00 +0.162 C ATOM 12 N LIG 1 -7.869 -0.017 -2.810 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -8.675 0.710 -1.904 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -9.526 1.515 -2.289 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -8.427 -0.067 -4.159 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -7.807 1.117 -4.911 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -6.645 1.583 -4.030 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 -8.515 0.325 -0.411 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 N LIG 1 -9.177 1.283 0.492 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -8.581 1.694 1.198 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -10.493 1.486 0.763 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -10.784 2.125 1.784 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -11.598 0.941 -0.154 0.00 0.00 +0.140 C ATOM 24 N LIG 1 -12.590 0.204 0.681 0.00 0.00 -0.306 NA ATOM 25 H LIG 1 -12.559 0.651 1.607 0.00 0.00 +0.123 HD ATOM 26 C LIG 1 -13.892 0.513 0.087 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -13.777 1.972 -0.298 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -12.361 2.081 -0.831 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 C LIG 1 -8.890 -1.148 -0.179 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 -8.567 -1.613 1.197 0.00 0.00 +0.061 A ATOM 31 N LIG 1 -7.302 -2.051 1.509 0.00 0.00 -0.241 NA ATOM 32 C LIG 1 -7.345 -2.362 2.784 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -8.587 -2.150 3.310 0.00 0.00 -0.351 N ATOM 34 H LIG 1 -8.860 -2.307 4.271 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 -9.384 -1.678 2.305 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 18 29 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C LIG 1 -4.504 -0.301 1.204 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.661 0.299 2.304 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -3.696 1.680 2.541 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -2.906 2.244 3.542 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.071 1.433 4.308 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.025 0.059 4.075 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.822 -0.507 3.082 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 43 N LIG 1 1.949 -1.730 0.236 0.00 0.00 -0.302 N ATOM 44 H LIG 1 2.028 -2.351 -0.567 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 0.795 -1.004 0.424 0.00 0.00 +0.234 C ATOM 46 O LIG 1 0.713 -0.104 1.260 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 3.220 -1.320 0.824 0.00 0.00 +0.159 C BRANCH 47 50 ATOM 48 N LIG 1 5.429 -0.626 0.004 0.00 0.00 -0.302 N ATOM 49 H LIG 1 5.614 -0.427 0.986 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 4.267 -1.293 -0.309 0.00 0.00 +0.234 C ATOM 51 O LIG 1 4.061 -1.820 -1.404 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 6.612 -0.665 -0.856 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 C LIG 1 7.744 -1.342 -0.036 0.00 0.00 +0.234 C ATOM 54 N LIG 1 8.986 -1.378 -0.630 0.00 0.00 -0.302 N ATOM 55 H LIG 1 9.203 -0.630 -1.278 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 7.536 -1.879 1.054 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 10.139 -1.863 0.127 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 10.639 -0.751 1.068 0.00 0.00 +0.231 C ATOM 59 O LIG 1 10.397 0.445 0.916 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 11.441 -1.160 2.100 0.00 0.00 -0.328 N ATOM 61 H LIG 1 11.340 -2.095 2.477 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 11.669 -0.436 2.773 0.00 0.00 +0.145 HD ENDBRANCH 57 58 BRANCH 57 63 ATOM 63 C LIG 1 11.265 -2.374 -0.788 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 11.694 -1.407 -1.873 0.00 0.00 -0.045 A ATOM 65 C LIG 1 12.614 -0.385 -1.600 0.00 0.00 +0.004 A ATOM 66 C LIG 1 12.976 0.525 -2.595 0.00 0.00 +0.000 A ATOM 67 C LIG 1 12.427 0.421 -3.872 0.00 0.00 +0.000 A ATOM 68 C LIG 1 11.519 -0.596 -4.158 0.00 0.00 +0.000 A ATOM 69 C LIG 1 11.154 -1.506 -3.164 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 57 63 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 70 ATOM 70 C LIG 1 6.956 0.738 -1.417 0.00 0.00 +0.015 C ATOM 71 C LIG 1 5.850 1.212 -2.372 0.00 0.00 +0.010 C BRANCH 70 73 ATOM 72 C LIG 1 7.842 3.062 -0.793 0.00 0.00 +0.004 C ATOM 73 C LIG 1 7.205 1.769 -0.297 0.00 0.00 +0.002 C ENDBRANCH 70 73 ENDBRANCH 52 70 ENDBRANCH 48 52 ENDBRANCH 47 50 BRANCH 47 74 ATOM 74 C LIG 1 3.652 -2.285 1.931 0.00 0.00 +0.032 C BRANCH 74 75 ATOM 75 C LIG 1 2.985 -2.043 3.294 0.00 0.00 +0.007 C BRANCH 75 76 ATOM 76 C LIG 1 3.129 -0.627 3.880 0.00 0.00 +0.035 C BRANCH 76 77 ATOM 77 C LIG 1 4.520 -0.038 3.825 0.00 0.00 -0.047 A ATOM 78 C LIG 1 4.713 1.248 3.298 0.00 0.00 +0.003 A ATOM 79 C LIG 1 5.993 1.798 3.218 0.00 0.00 +0.000 A ATOM 80 C LIG 1 7.096 1.069 3.661 0.00 0.00 +0.000 A ATOM 81 C LIG 1 6.913 -0.197 4.211 0.00 0.00 +0.000 A ATOM 82 C LIG 1 5.632 -0.743 4.305 0.00 0.00 +0.003 A ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 47 74 ENDBRANCH 43 47 ENDBRANCH 1 45 BRANCH 1 83 ATOM 83 C LIG 1 -0.053 -1.025 -1.961 0.00 0.00 +0.088 C BRANCH 83 84 ATOM 84 C LIG 1 0.111 0.443 -2.172 0.00 0.00 +0.061 A ATOM 85 N LIG 1 -0.987 1.259 -2.320 0.00 0.00 -0.241 NA ATOM 86 C LIG 1 -0.511 2.474 -2.454 0.00 0.00 +0.196 A ATOM 87 N LIG 1 0.852 2.483 -2.403 0.00 0.00 -0.351 N ATOM 88 H LIG 1 1.440 3.300 -2.474 0.00 0.00 +0.166 HD ATOM 89 C LIG 1 1.266 1.192 -2.228 0.00 0.00 +0.107 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 28