REMARK Name = BDB043679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.077 -1.893 0.366 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.336 -0.732 0.880 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.629 -0.387 1.800 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.699 -0.119 0.222 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.971 -0.419 -0.944 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.496 0.985 0.983 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -2.918 1.001 0.519 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -3.437 2.195 0.042 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -2.814 3.263 0.181 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -3.644 -0.266 0.562 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C LIG 1 -4.797 2.215 -0.695 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -5.417 3.501 -0.355 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -4.802 4.228 -0.002 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -6.759 3.739 -0.567 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -7.488 2.896 -1.075 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.181 5.129 -0.109 0.00 0.00 +0.117 C BRANCH 16 17 ATOM 17 C LIG 1 -8.628 5.571 -0.408 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -8.941 5.511 -1.913 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -8.801 7.028 0.066 0.00 0.00 +0.027 C BRANCH 17 20 ATOM 20 N LIG 1 -9.598 4.753 0.334 0.00 0.00 -0.325 NA ATOM 21 H LIG 1 -10.552 5.006 0.074 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -9.521 4.897 1.342 0.00 0.00 +0.119 HD ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -4.576 2.095 -2.216 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -4.518 0.669 -2.712 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -5.686 -0.109 -2.762 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.636 -1.434 -3.204 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.421 -1.991 -3.604 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.258 -1.222 -3.567 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.305 0.102 -3.124 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 30 ATOM 30 C LIG 1 -1.441 0.940 2.517 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 -0.172 1.514 3.053 0.00 0.00 +0.061 A ATOM 32 N LIG 1 0.980 0.757 3.048 0.00 0.00 -0.241 NA ATOM 33 C LIG 1 1.917 1.536 3.534 0.00 0.00 +0.196 A ATOM 34 N LIG 1 1.416 2.760 3.879 0.00 0.00 -0.351 N ATOM 35 H LIG 1 1.962 3.533 4.242 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 0.081 2.767 3.564 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 6 30 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 1.946 -1.486 -0.851 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 O LIG 1 2.772 -0.373 -0.491 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 2.225 0.188 0.091 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.842 -2.595 -1.430 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 3.804 -3.270 -0.426 0.00 0.00 +0.080 C BRANCH 41 44 ATOM 42 N LIG 1 5.663 -1.670 -0.652 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.468 -1.730 -1.646 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 4.747 -2.236 0.205 0.00 0.00 +0.217 C ATOM 45 O LIG 1 4.688 -1.971 1.404 0.00 0.00 -0.275 OA BRANCH 42 46 ATOM 46 C LIG 1 6.421 -0.485 -0.257 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 5.814 0.677 -1.070 0.00 0.00 +0.234 C ATOM 48 N LIG 1 5.594 1.833 -0.353 0.00 0.00 -0.308 N ATOM 49 H LIG 1 5.531 1.781 0.656 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 5.610 0.586 -2.282 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 5.077 3.031 -0.975 0.00 0.00 +0.161 C BRANCH 51 52 ATOM 52 C LIG 1 3.582 3.119 -0.936 0.00 0.00 +0.079 A ATOM 53 N LIG 1 2.996 3.794 0.134 0.00 0.00 -0.142 N ATOM 54 O LIG 1 3.686 4.253 1.106 0.00 0.00 -0.164 OA ATOM 55 C LIG 1 1.616 3.951 0.150 0.00 0.00 +0.133 A ATOM 56 C LIG 1 0.808 3.432 -0.858 0.00 0.00 +0.021 A ATOM 57 C LIG 1 1.389 2.705 -1.891 0.00 0.00 +0.003 A ATOM 58 C LIG 1 2.772 2.558 -1.939 0.00 0.00 +0.026 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 59 ATOM 59 C LIG 1 7.922 -0.631 -0.603 0.00 0.00 +0.015 C ATOM 60 C LIG 1 8.722 0.617 -0.207 0.00 0.00 +0.010 C BRANCH 59 62 ATOM 61 C LIG 1 8.540 -1.988 1.515 0.00 0.00 +0.004 C ATOM 62 C LIG 1 8.563 -1.902 -0.006 0.00 0.00 +0.002 C ENDBRANCH 59 62 ENDBRANCH 46 59 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 63 ATOM 63 C LIG 1 4.600 -4.459 -1.044 0.00 0.00 -0.005 C ATOM 64 C LIG 1 3.677 -5.513 -1.670 0.00 0.00 +0.008 C ATOM 65 C LIG 1 5.459 -5.146 0.027 0.00 0.00 +0.008 C ENDBRANCH 41 63 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 1 37 BRANCH 1 66 ATOM 66 C LIG 1 0.150 -3.092 0.067 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 -0.806 -3.453 1.228 0.00 0.00 -0.009 C ATOM 68 C LIG 1 -0.048 -4.017 2.445 0.00 0.00 +0.003 C ATOM 69 C LIG 1 -0.925 -4.875 3.365 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -2.395 -4.494 3.272 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -2.940 -4.659 1.850 0.00 0.00 +0.000 C ATOM 72 C LIG 1 -1.878 -4.448 0.767 0.00 0.00 +0.003 C ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 26