REMARK Name = BDB055552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.203 0.216 0.268 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.682 0.107 0.004 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.418 -0.280 -0.397 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.340 -1.110 -0.973 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.874 0.942 0.886 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.838 -0.584 -0.750 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -5.112 -0.184 -0.169 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.139 0.719 0.297 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.221 -0.991 -0.189 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.205 -2.120 -0.684 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.509 -0.382 0.407 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -8.581 -1.358 0.180 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -8.299 -2.248 -0.223 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -9.899 -0.974 0.125 0.00 0.00 +0.214 C ATOM 15 O LIG 1 -10.268 0.173 0.359 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -10.838 -2.116 -0.221 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 -12.274 -1.657 -0.521 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -12.355 -0.933 -1.869 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -13.220 -2.859 -0.525 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -7.363 -0.061 1.905 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.912 1.359 2.168 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.764 2.434 1.876 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.346 3.747 2.091 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.074 4.000 2.599 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.225 2.939 2.904 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.644 1.623 2.698 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -3.794 -0.333 -2.268 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 28 C LIG 1 -4.842 2.019 -2.362 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.665 1.127 -2.724 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 6 27 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.102 -0.575 1.557 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 0.784 -1.952 1.414 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -0.070 -2.981 0.674 0.00 0.00 +0.007 C ATOM 33 C LIG 1 1.130 -2.491 2.808 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 1 30 BRANCH 1 34 ATOM 34 C LIG 1 0.947 0.302 -0.766 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 0.501 1.149 -1.844 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -0.438 0.941 -1.995 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.228 0.920 -0.208 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 3.394 0.678 -1.147 0.00 0.00 +0.216 C ATOM 39 N LIG 1 4.356 1.664 -1.091 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.403 2.196 -0.230 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 3.498 -0.319 -1.856 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 5.615 1.500 -1.805 0.00 0.00 +0.156 C ATOM 43 C LIG 1 6.147 2.853 -2.263 0.00 0.00 +0.038 C BRANCH 42 44 ATOM 44 C LIG 1 6.642 0.829 -0.872 0.00 0.00 +0.233 C ATOM 45 N LIG 1 7.719 0.267 -1.528 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.690 0.200 -2.539 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.547 0.860 0.354 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.802 -0.441 -0.824 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 9.955 0.548 -0.479 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 10.303 1.287 -1.662 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 9.486 1.709 -1.978 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 9.584 1.525 0.638 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 10.814 2.139 1.261 0.00 0.00 +0.309 C ATOM 54 O LIG 1 11.894 1.579 1.396 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 10.525 3.397 1.704 0.00 0.00 -0.468 OA ATOM 56 C LIG 1 11.622 4.061 2.332 0.00 0.00 +0.280 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 9.295 -1.603 -1.722 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 9.676 -2.913 -0.998 0.00 0.00 -0.015 C ATOM 59 C LIG 1 10.791 -2.739 0.030 0.00 0.00 +0.007 C ATOM 60 C LIG 1 8.464 -3.595 -0.359 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 45 48 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 27