REMARK Name = BDB044497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.670 -1.197 -0.007 0.00 0.00 +0.084 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.833 -1.718 -0.777 0.00 0.00 -0.300 NA ATOM 3 H LIG 1 -2.573 -1.845 -0.079 0.00 0.00 +0.123 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.360 -0.826 -1.850 0.00 0.00 +0.141 C BRANCH 4 5 ATOM 5 C LIG 1 -3.904 -0.717 -1.673 0.00 0.00 +0.231 C ATOM 6 N LIG 1 -4.269 -0.214 -0.446 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.550 -0.102 0.272 0.00 0.00 +0.150 HD ATOM 8 O LIG 1 -4.738 -1.021 -2.519 0.00 0.00 -0.274 OA BRANCH 6 9 ATOM 9 C LIG 1 -5.655 -0.059 -0.020 0.00 0.00 +0.164 C BRANCH 9 10 ATOM 10 C LIG 1 -5.692 1.006 1.099 0.00 0.00 +0.240 C ATOM 11 N LIG 1 -6.912 1.345 1.637 0.00 0.00 -0.255 N ATOM 12 H LIG 1 -6.685 1.881 2.471 0.00 0.00 +0.158 HD ATOM 13 C LIG 1 -7.794 2.170 0.977 0.00 0.00 +0.219 C ATOM 14 O LIG 1 -8.051 3.263 1.472 0.00 0.00 -0.275 OA ATOM 15 O LIG 1 -4.672 1.536 1.550 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -8.380 1.684 -0.335 0.00 0.00 +0.099 C BRANCH 16 17 ATOM 17 C LIG 1 -9.780 2.217 -0.688 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -9.793 3.711 -1.004 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -10.816 1.866 0.379 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 9 20 ATOM 20 C LIG 1 -6.303 -1.394 0.403 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.574 -2.135 1.501 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.622 -3.112 1.177 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.917 -3.775 2.183 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.169 -3.481 3.522 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.130 -2.529 3.856 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.830 -1.860 2.851 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 6 9 ENDBRANCH 4 5 BRANCH 4 27 ATOM 27 C LIG 1 -2.000 -1.403 -3.231 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 28 C LIG 1 -1.415 0.782 -4.421 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -2.281 -0.470 -4.416 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 4 27 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 0.631 -1.216 -0.838 0.00 0.00 +0.024 C BRANCH 30 31 ATOM 31 C LIG 1 1.042 -2.597 -1.398 0.00 0.00 -0.016 C ATOM 32 C LIG 1 1.414 -3.584 -0.289 0.00 0.00 +0.007 C ATOM 33 C LIG 1 2.227 -2.431 -2.356 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 1 30 BRANCH 1 34 ATOM 34 C LIG 1 -0.958 0.166 0.721 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 O LIG 1 -2.236 0.035 1.375 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -2.491 0.909 1.739 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 0.080 0.517 1.792 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 1.288 1.234 1.233 0.00 0.00 +0.216 C ATOM 39 N LIG 1 2.347 1.265 2.105 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.257 0.904 3.051 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 1.325 1.733 0.115 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 3.652 1.800 1.731 0.00 0.00 +0.156 C ATOM 43 C LIG 1 3.752 3.280 2.070 0.00 0.00 +0.038 C BRANCH 42 44 ATOM 44 C LIG 1 4.684 1.006 2.544 0.00 0.00 +0.233 C ATOM 45 N LIG 1 5.844 0.577 1.966 0.00 0.00 -0.308 N ATOM 46 H LIG 1 6.380 -0.005 2.607 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.486 0.747 3.736 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.119 0.355 0.543 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 6.560 1.647 -0.182 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 7.997 2.150 0.073 0.00 0.00 -0.015 C ATOM 51 C LIG 1 8.241 2.558 1.526 0.00 0.00 +0.007 C ATOM 52 C LIG 1 8.290 3.342 -0.845 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 48 49 BRANCH 48 53 ATOM 53 C LIG 1 7.112 -0.832 0.381 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 O LIG 1 6.699 -1.899 1.254 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 5.784 -2.150 1.032 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 7.158 -1.359 -1.052 0.00 0.00 +0.153 C BRANCH 56 57 ATOM 57 C LIG 1 8.448 -2.083 -1.324 0.00 0.00 +0.309 C ATOM 58 O LIG 1 8.529 -3.284 -1.536 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 9.486 -1.201 -1.357 0.00 0.00 -0.468 OA ATOM 60 C LIG 1 10.739 -1.792 -1.698 0.00 0.00 +0.280 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 48 53 ENDBRANCH 45 48 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 27