REMARK Name = BDB044358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.774 0.506 0.804 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.518 1.028 0.357 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.481 1.699 -0.407 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.711 0.468 0.726 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.791 -0.433 1.563 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.955 1.014 -0.002 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.091 0.199 0.443 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.967 -0.308 1.317 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.228 0.052 -0.309 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.351 0.560 -1.424 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.301 -0.862 0.304 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 N LIG 1 -7.605 -0.478 -0.227 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -7.650 -0.281 -1.222 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -8.768 -0.679 0.476 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -8.775 -1.107 1.631 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -10.053 -0.246 -0.262 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N LIG 1 -11.183 -0.796 0.484 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -11.157 -0.650 1.486 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -11.855 -1.919 0.033 0.00 0.00 +0.231 C ATOM 20 O LIG 1 -11.648 -2.404 -1.075 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -12.848 -2.485 1.073 0.00 0.00 +0.140 C ATOM 22 N LIG 1 -13.881 -3.342 0.448 0.00 0.00 -0.306 NA ATOM 23 H LIG 1 -14.725 -3.292 1.017 0.00 0.00 +0.123 HD ATOM 24 C LIG 1 -13.349 -4.704 0.530 0.00 0.00 +0.081 C ATOM 25 C LIG 1 -12.727 -4.751 1.910 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -12.123 -3.366 2.090 0.00 0.00 +0.029 C ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 27 ATOM 27 C LIG 1 -10.103 1.291 -0.320 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -11.296 1.926 -1.004 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -11.623 3.255 -0.684 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -12.696 3.898 -1.304 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -13.452 3.225 -2.261 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -13.129 1.915 -2.602 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -12.055 1.271 -1.985 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 16 27 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 34 ATOM 34 C LIG 1 -5.959 -2.340 0.048 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -6.174 -2.793 -1.363 0.00 0.00 +0.038 A ATOM 36 N LIG 1 -5.546 -2.247 -2.458 0.00 0.00 -0.348 N ATOM 37 H LIG 1 -4.912 -1.458 -2.465 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 -5.987 -2.912 -3.564 0.00 0.00 +0.196 A ATOM 39 N LIG 1 -6.851 -3.845 -3.250 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -6.982 -3.779 -1.888 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 11 34 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C LIG 1 -3.191 2.507 0.294 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -2.637 3.413 -0.781 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -3.257 3.470 -2.038 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -2.743 4.284 -3.046 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.605 5.052 -2.807 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.986 5.009 -1.560 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.502 4.198 -0.549 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 50 ATOM 48 N LIG 1 3.061 1.323 1.241 0.00 0.00 -0.302 N ATOM 49 H LIG 1 3.311 0.348 1.374 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 1.817 1.645 0.750 0.00 0.00 +0.234 C ATOM 51 O LIG 1 1.543 2.775 0.345 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 4.200 2.255 1.186 0.00 0.00 +0.161 C BRANCH 52 53 ATOM 53 C LIG 1 5.419 1.373 0.803 0.00 0.00 +0.234 C ATOM 54 N LIG 1 6.656 1.978 0.790 0.00 0.00 -0.302 N ATOM 55 H LIG 1 6.819 2.666 1.513 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 5.265 0.202 0.440 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 7.845 1.189 0.433 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 8.284 0.372 1.678 0.00 0.00 +0.234 C ATOM 59 N LIG 1 9.143 -0.677 1.421 0.00 0.00 -0.302 N ATOM 60 H LIG 1 9.682 -0.630 0.565 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 7.893 0.639 2.815 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 9.702 -1.470 2.507 0.00 0.00 +0.159 C BRANCH 62 63 ATOM 63 C LIG 1 10.787 -0.681 3.275 0.00 0.00 +0.231 C ATOM 64 O LIG 1 11.433 0.253 2.808 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 11.054 -1.131 4.541 0.00 0.00 -0.328 N ATOM 66 H LIG 1 10.327 -1.601 5.066 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 11.680 -0.539 5.075 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 10.265 -2.819 2.012 0.00 0.00 +0.032 C BRANCH 68 69 ATOM 69 C LIG 1 11.303 -2.689 0.883 0.00 0.00 +0.003 C BRANCH 69 70 ATOM 70 C LIG 1 12.018 -4.014 0.608 0.00 0.00 +0.015 C BRANCH 70 71 ATOM 71 C LIG 1 12.888 -4.002 -0.656 0.00 0.00 +0.077 C BRANCH 71 72 ATOM 72 N LIG 1 13.911 -2.950 -0.653 0.00 0.00 -0.330 NA ATOM 73 H LIG 1 14.639 -3.217 -1.324 0.00 0.00 +0.118 HD ATOM 74 H LIG 1 14.382 -2.954 0.255 0.00 0.00 +0.118 HD ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 75 ATOM 75 C LIG 1 8.960 2.127 -0.075 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 10.053 1.402 -0.823 0.00 0.00 -0.045 A ATOM 77 C LIG 1 11.319 1.245 -0.241 0.00 0.00 +0.007 A ATOM 78 C LIG 1 12.270 0.414 -0.831 0.00 0.00 +0.045 A ATOM 79 C LIG 1 11.966 -0.233 -2.021 0.00 0.00 +0.117 A ATOM 80 C LIG 1 10.755 -0.015 -2.663 0.00 0.00 +0.045 A ATOM 81 C LIG 1 9.794 0.800 -2.063 0.00 0.00 +0.007 A BRANCH 79 82 ATOM 82 O LIG 1 12.831 -1.135 -2.561 0.00 0.00 -0.507 OA ATOM 83 H LIG 1 13.285 -1.582 -1.808 0.00 0.00 +0.292 HD ENDBRANCH 79 82 ENDBRANCH 75 76 ENDBRANCH 57 75 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 85 ATOM 84 C LIG 1 4.840 2.319 3.679 0.00 0.00 +0.009 C ATOM 85 C LIG 1 4.251 3.079 2.491 0.00 0.00 +0.012 C ATOM 86 C LIG 1 4.927 4.443 2.317 0.00 0.00 +0.009 C ENDBRANCH 52 85 ENDBRANCH 48 52 ENDBRANCH 1 50 BRANCH 1 87 ATOM 87 C LIG 1 1.193 -0.754 0.020 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C LIG 1 1.138 -0.597 -1.485 0.00 0.00 -0.045 A ATOM 89 C LIG 1 0.027 -1.067 -2.201 0.00 0.00 +0.004 A ATOM 90 C LIG 1 -0.050 -0.897 -3.583 0.00 0.00 +0.000 A ATOM 91 C LIG 1 0.982 -0.257 -4.264 0.00 0.00 +0.000 A ATOM 92 C LIG 1 2.097 0.202 -3.564 0.00 0.00 +0.000 A ATOM 93 C LIG 1 2.179 0.031 -2.181 0.00 0.00 +0.004 A ENDBRANCH 87 88 ENDBRANCH 1 87 TORSDOF 32