REMARK Name = BDB043071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.066 0.700 -1.117 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.111 0.943 -0.277 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.938 1.391 0.621 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.329 0.347 -0.505 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.591 -0.294 -1.523 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.354 0.493 0.632 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.678 0.275 0.041 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.696 -0.237 -0.839 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.834 0.500 0.746 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.833 0.950 1.893 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.133 0.204 -0.021 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.070 -0.358 0.941 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.310 0.201 1.748 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.080 -1.698 1.187 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.525 -2.536 0.494 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.768 -1.930 2.327 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.936 -3.283 2.823 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.587 -3.926 3.169 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.749 -3.129 4.118 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.745 -4.135 1.839 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.626 1.523 -0.629 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.798 1.345 -1.564 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.590 1.027 -2.913 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.676 0.860 -3.775 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.977 1.005 -3.296 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.194 1.316 -1.956 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.111 1.484 -1.093 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.027 -0.527 1.733 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -2.444 0.122 2.942 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -1.122 0.507 2.982 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -0.957 1.047 4.173 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.106 1.007 4.908 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -2.225 1.378 5.843 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -3.071 0.439 4.127 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.063 -0.266 -0.402 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 O LIG 1 1.955 -0.818 -1.377 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 2.438 -1.549 -0.939 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.824 0.299 0.841 0.00 0.00 +0.157 C BRANCH 38 39 ATOM 39 O LIG 1 1.007 1.243 1.541 0.00 0.00 -0.388 OA ATOM 40 H LIG 1 0.345 0.732 2.059 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 3.235 0.909 0.557 0.00 0.00 +0.109 C BRANCH 41 44 ATOM 42 N LIG 1 5.349 0.133 -0.457 0.00 0.00 -0.303 N ATOM 43 H LIG 1 5.600 1.111 -0.491 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 4.200 -0.232 0.203 0.00 0.00 +0.220 C ATOM 45 O LIG 1 3.946 -1.410 0.462 0.00 0.00 -0.275 OA BRANCH 42 46 ATOM 46 C LIG 1 6.431 -0.820 -0.701 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 7.670 -0.390 0.112 0.00 0.00 +0.234 C ATOM 48 N LIG 1 8.560 -1.401 0.376 0.00 0.00 -0.308 N ATOM 49 H LIG 1 8.364 -2.352 0.089 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 7.860 0.776 0.455 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 9.762 -1.199 1.156 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 10.982 -1.630 0.380 0.00 0.00 +0.058 A ATOM 53 N LIG 1 11.235 -2.963 0.311 0.00 0.00 -0.258 NA ATOM 54 C LIG 1 12.327 -3.348 -0.387 0.00 0.00 +0.111 A ATOM 55 C LIG 1 13.175 -2.469 -1.038 0.00 0.00 +0.020 A ATOM 56 C LIG 1 12.888 -1.111 -0.982 0.00 0.00 +0.003 A ATOM 57 C LIG 1 11.776 -0.682 -0.264 0.00 0.00 +0.025 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 6.763 -1.028 -2.198 0.00 0.00 +0.015 C ATOM 59 C LIG 1 5.528 -1.485 -2.983 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 6.716 1.442 -3.055 0.00 0.00 +0.004 C ATOM 61 C LIG 1 7.487 0.139 -2.904 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 62 ATOM 62 C LIG 1 3.739 1.775 1.758 0.00 0.00 -0.003 C ATOM 63 C LIG 1 4.947 2.654 1.429 0.00 0.00 +0.008 C ATOM 64 C LIG 1 4.024 0.954 3.021 0.00 0.00 +0.008 C ENDBRANCH 41 62 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 0.705 2.022 -1.579 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -0.215 2.920 -2.434 0.00 0.00 -0.015 C ATOM 67 C LIG 1 0.492 4.248 -2.724 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -0.627 2.262 -3.752 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 26