REMARK Name = BDB044271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.382 -1.220 0.369 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.720 -1.839 -0.359 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.201 -0.550 0.097 0.00 0.00 +0.236 C ATOM 4 O LIG 1 -0.082 0.526 0.619 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.704 -1.258 -0.935 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -1.838 -0.461 -1.435 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -1.970 -0.538 -2.437 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.070 -0.333 -0.862 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.031 -0.371 -1.637 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -3.245 -0.051 0.646 0.00 0.00 +0.159 C ATOM 11 C LIG 1 -3.180 1.445 0.938 0.00 0.00 +0.038 C ATOM 12 N LIG 1 -4.436 -0.763 1.205 0.00 0.00 -0.289 N ATOM 13 C LIG 1 -5.768 -0.599 0.809 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -6.585 -1.516 0.992 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.144 -2.007 1.930 0.00 0.00 +0.111 C ATOM 16 C LIG 1 -3.895 -3.212 1.011 0.00 0.00 +0.047 C ATOM 17 C LIG 1 -2.471 -3.740 1.143 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -1.539 -2.704 0.849 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 -1.107 -2.683 -0.510 0.00 0.00 +0.191 C BRANCH 13 20 ATOM 20 C LIG 1 -6.274 0.734 0.219 0.00 0.00 +0.167 C BRANCH 20 21 ATOM 21 N LIG 1 -7.460 0.446 -0.578 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -7.983 -0.395 -0.361 0.00 0.00 +0.153 HD ATOM 23 C LIG 1 -7.947 1.272 -1.535 0.00 0.00 +0.401 C ATOM 24 O LIG 1 -7.457 2.347 -1.844 0.00 0.00 -0.226 OA BRANCH 23 25 ATOM 25 O LIG 1 -9.053 0.712 -2.071 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 -9.747 1.347 -3.174 0.00 0.00 +0.107 C ATOM 27 C LIG 1 -10.924 0.410 -3.486 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -10.303 2.720 -2.778 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -8.848 1.430 -4.412 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C LIG 1 -6.552 1.772 1.325 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -7.733 1.476 2.225 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -7.584 0.663 3.358 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.677 0.386 4.182 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.928 0.924 3.887 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -10.088 1.735 2.765 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.997 2.011 1.938 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 20 30 ENDBRANCH 13 20 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 2.441 -0.567 1.137 0.00 0.00 +0.161 C BRANCH 37 40 ATOM 38 N LIG 1 4.232 1.059 0.653 0.00 0.00 -0.302 N ATOM 39 H LIG 1 4.375 1.045 1.657 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.400 0.096 0.122 0.00 0.00 +0.234 C ATOM 41 O LIG 1 3.439 -0.244 -1.061 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 5.348 1.594 -0.135 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 6.519 0.621 0.128 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.258 0.270 -0.978 0.00 0.00 -0.301 N ATOM 45 H LIG 1 7.163 0.820 -1.822 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 6.752 0.163 1.248 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.415 -0.626 -0.860 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 9.627 0.189 -0.405 0.00 0.00 +0.328 C ATOM 49 O LIG 1 9.979 1.246 -0.918 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 10.277 -0.440 0.613 0.00 0.00 -0.467 OA ATOM 51 C LIG 1 11.410 0.267 1.117 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 47 48 BRANCH 47 52 ATOM 52 C LIG 1 8.726 -1.276 -2.217 0.00 0.00 +0.088 C BRANCH 52 53 ATOM 53 C LIG 1 9.812 -2.292 -2.154 0.00 0.00 +0.038 A ATOM 54 N LIG 1 11.120 -2.023 -2.485 0.00 0.00 -0.348 N ATOM 55 H LIG 1 11.495 -1.139 -2.801 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 11.838 -3.168 -2.295 0.00 0.00 +0.196 A ATOM 57 N LIG 1 11.073 -4.150 -1.880 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 9.812 -3.623 -1.794 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 59 ATOM 59 C LIG 1 5.604 3.071 0.255 0.00 0.00 +0.015 C ATOM 60 C LIG 1 6.404 3.248 1.550 0.00 0.00 +0.010 C BRANCH 59 62 ATOM 61 C LIG 1 7.652 3.822 -1.172 0.00 0.00 +0.004 C ATOM 62 C LIG 1 6.160 3.924 -0.905 0.00 0.00 +0.002 C ENDBRANCH 59 62 ENDBRANCH 42 59 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 63 ATOM 63 C LIG 1 3.188 -1.554 2.064 0.00 0.00 +0.012 C ATOM 64 C LIG 1 2.248 -2.098 3.146 0.00 0.00 +0.009 C ATOM 65 C LIG 1 3.845 -2.718 1.314 0.00 0.00 +0.009 C ENDBRANCH 37 63 ENDBRANCH 1 37 TORSDOF 19