REMARK Name = BDB044295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.468 -0.296 -1.810 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.839 -0.388 -0.936 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.982 -1.089 -1.649 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.613 0.228 -0.835 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.391 1.139 -0.037 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.960 -0.063 -0.046 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.939 -1.254 0.033 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.929 -1.512 -1.120 0.00 0.00 -0.015 C ATOM 9 C LIG 1 5.804 -2.719 -0.764 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.267 -1.764 -2.473 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.545 1.350 -0.343 0.00 0.00 +0.148 C BRANCH 11 12 ATOM 12 O LIG 1 4.228 1.406 -1.601 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.490 2.333 -1.744 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.440 1.913 0.787 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 5.783 1.317 0.842 0.00 0.00 -0.303 NA ATOM 16 H LIG 1 6.165 1.329 -0.111 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 6.694 2.102 1.729 0.00 0.00 +0.143 C BRANCH 17 20 ATOM 18 N LIG 1 8.316 0.285 1.380 0.00 0.00 -0.302 N ATOM 19 H LIG 1 7.456 -0.190 1.110 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 8.150 1.651 1.474 0.00 0.00 +0.231 C ATOM 21 O LIG 1 9.080 2.450 1.389 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 9.562 -0.273 0.861 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 9.391 -0.532 -0.656 0.00 0.00 +0.234 C ATOM 24 N LIG 1 10.546 -0.913 -1.304 0.00 0.00 -0.308 N ATOM 25 H LIG 1 11.436 -0.680 -0.881 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 8.306 -0.429 -1.230 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 10.571 -1.075 -2.743 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 10.995 0.201 -3.431 0.00 0.00 +0.058 A ATOM 29 N LIG 1 12.331 0.420 -3.551 0.00 0.00 -0.258 NA ATOM 30 C LIG 1 12.715 1.575 -4.138 0.00 0.00 +0.111 A ATOM 31 C LIG 1 11.835 2.538 -4.599 0.00 0.00 +0.020 A ATOM 32 C LIG 1 10.472 2.308 -4.450 0.00 0.00 +0.003 A ATOM 33 C LIG 1 10.042 1.124 -3.857 0.00 0.00 +0.025 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 9.999 -1.542 1.632 0.00 0.00 +0.015 C ATOM 35 C LIG 1 10.356 -1.180 3.079 0.00 0.00 +0.010 C BRANCH 34 37 ATOM 36 C LIG 1 9.397 -3.960 2.221 0.00 0.00 +0.004 C ATOM 37 C LIG 1 8.940 -2.662 1.571 0.00 0.00 +0.002 C ENDBRANCH 34 37 ENDBRANCH 22 34 ENDBRANCH 18 22 ENDBRANCH 17 20 BRANCH 17 38 ATOM 38 C LIG 1 6.314 2.021 3.231 0.00 0.00 +0.009 C ATOM 39 C LIG 1 6.177 0.595 3.777 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.288 2.819 4.102 0.00 0.00 +0.009 C ENDBRANCH 17 38 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 -1.771 0.194 -1.337 0.00 0.00 -0.301 N ATOM 42 H LIG 1 -1.812 1.205 -1.256 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -2.435 -0.527 -0.354 0.00 0.00 +0.243 C ATOM 44 O LIG 1 -2.191 -1.713 -0.143 0.00 0.00 -0.273 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.525 0.257 0.411 0.00 0.00 +0.208 C BRANCH 45 46 ATOM 46 C LIG 1 -2.868 1.342 1.280 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 -3.865 2.396 1.711 0.00 0.00 -0.044 A ATOM 48 C LIG 1 -4.010 3.592 0.995 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -4.957 4.540 1.387 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.770 4.302 2.494 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.630 3.118 3.214 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.684 2.171 2.825 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 53 ATOM 53 O LIG 1 -4.264 -0.592 1.293 0.00 0.00 -0.365 OA BRANCH 53 54 ATOM 54 C LIG 1 -5.301 -1.336 0.653 0.00 0.00 +0.183 C BRANCH 54 55 ATOM 55 C LIG 1 -5.939 -2.220 1.732 0.00 0.00 +0.102 C ATOM 56 N LIG 1 -7.200 -2.905 1.402 0.00 0.00 -0.295 N ATOM 57 C LIG 1 -8.451 -2.301 1.543 0.00 0.00 +0.237 C ATOM 58 O LIG 1 -9.373 -2.845 2.163 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -7.089 -4.323 1.746 0.00 0.00 +0.108 C ATOM 60 C LIG 1 -5.904 -4.415 2.689 0.00 0.00 +0.021 C ATOM 61 C LIG 1 -4.974 -3.354 2.125 0.00 0.00 +0.026 C BRANCH 57 62 ATOM 62 C LIG 1 -8.680 -0.913 0.903 0.00 0.00 +0.166 C BRANCH 62 63 ATOM 63 N LIG 1 -10.089 -0.885 0.509 0.00 0.00 -0.269 N ATOM 64 H LIG 1 -10.777 -1.025 1.235 0.00 0.00 +0.153 HD ATOM 65 C LIG 1 -10.494 -1.365 -0.699 0.00 0.00 +0.401 C ATOM 66 O LIG 1 -9.756 -1.621 -1.637 0.00 0.00 -0.226 OA BRANCH 65 67 ATOM 67 O LIG 1 -11.835 -1.536 -0.665 0.00 0.00 -0.445 OA BRANCH 67 68 ATOM 68 C LIG 1 -12.547 -2.100 -1.796 0.00 0.00 +0.107 C ATOM 69 C LIG 1 -12.414 -1.219 -3.043 0.00 0.00 +0.055 C ATOM 70 C LIG 1 -12.105 -3.540 -2.060 0.00 0.00 +0.055 C ATOM 71 C LIG 1 -14.018 -2.112 -1.353 0.00 0.00 +0.055 C ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 -8.378 0.210 1.905 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -8.673 1.597 1.373 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -7.972 2.110 0.272 0.00 0.00 +0.004 A ATOM 75 C LIG 1 -8.252 3.388 -0.214 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -9.231 4.170 0.395 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -9.929 3.675 1.496 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -9.652 2.396 1.982 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 62 72 ENDBRANCH 57 62 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 45 53 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 79 ATOM 79 C LIG 1 -0.182 0.102 -3.266 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 -0.335 1.558 -3.552 0.00 0.00 +0.038 A ATOM 81 N LIG 1 -1.385 2.073 -4.271 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -2.143 1.551 -4.692 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 -1.200 3.424 -4.357 0.00 0.00 +0.196 A ATOM 84 N LIG 1 -0.102 3.799 -3.743 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 0.455 2.648 -3.254 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 32