REMARK Name = BDB055250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 1.141 -1.217 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.925 -0.724 -1.341 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.749 -0.699 -2.344 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.177 0.066 -0.496 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.227 -0.037 0.729 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.651 -1.910 -0.898 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.796 -2.247 -1.892 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 2.368 -1.919 -3.225 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.039 -2.270 -3.840 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.066 -1.425 -1.625 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 4.821 -1.746 -0.315 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 5.070 0.558 0.415 0.00 0.00 -0.304 N ATOM 13 H LIG 1 4.085 0.483 0.651 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.749 -0.565 0.004 0.00 0.00 +0.217 C ATOM 15 O LIG 1 6.970 -0.603 -0.112 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 5.759 1.728 0.964 0.00 0.00 +0.161 C BRANCH 16 17 ATOM 17 C LIG 1 4.886 2.198 2.148 0.00 0.00 +0.231 C ATOM 18 O LIG 1 3.686 1.931 2.228 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 5.498 2.958 3.100 0.00 0.00 -0.328 N ATOM 20 H LIG 1 4.956 3.212 3.917 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 6.507 3.015 3.170 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 5.987 2.804 -0.125 0.00 0.00 +0.015 C ATOM 23 C LIG 1 4.683 3.490 -0.554 0.00 0.00 +0.010 C BRANCH 22 25 ATOM 24 C LIG 1 7.455 4.800 -0.785 0.00 0.00 +0.004 C ATOM 25 C LIG 1 7.066 3.818 0.312 0.00 0.00 +0.002 C ENDBRANCH 22 25 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 26 ATOM 26 C LIG 1 5.605 -3.088 -0.258 0.00 0.00 -0.005 C ATOM 27 C LIG 1 4.732 -4.252 0.226 0.00 0.00 +0.008 C ATOM 28 C LIG 1 6.306 -3.471 -1.562 0.00 0.00 +0.008 C ENDBRANCH 11 26 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 0.706 -3.097 -0.587 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -0.424 -3.437 -1.579 0.00 0.00 -0.015 C ATOM 31 C LIG 1 -1.390 -4.429 -0.917 0.00 0.00 +0.007 C ATOM 32 C LIG 1 0.070 -4.032 -2.894 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 N LIG 1 -1.920 1.357 -0.508 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.888 1.938 0.325 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.925 0.424 -0.625 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -2.871 -0.489 -1.458 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.146 0.579 0.307 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 N LIG 1 -5.079 -0.484 -0.095 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.719 -1.156 -0.768 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -6.411 -0.477 0.250 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -6.905 0.411 0.939 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -7.191 -1.698 -0.281 0.00 0.00 +0.162 C ATOM 43 N LIG 1 -8.633 -1.654 -0.017 0.00 0.00 -0.290 N ATOM 44 C LIG 1 -9.569 -0.853 -0.634 0.00 0.00 +0.213 C ATOM 45 O LIG 1 -10.775 -0.957 -0.407 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -9.060 0.165 -1.624 0.00 0.00 +0.109 C ATOM 47 C LIG 1 -9.039 -2.722 0.876 0.00 0.00 +0.108 C ATOM 48 C LIG 1 -7.970 -3.780 0.675 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -6.705 -2.960 0.455 0.00 0.00 +0.033 C ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -3.761 0.431 1.791 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.435 1.747 2.460 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -4.430 2.723 2.615 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -4.134 3.950 3.209 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.848 4.205 3.672 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -1.859 3.231 3.550 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -2.147 2.006 2.944 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 35 37 ENDBRANCH 1 33 BRANCH 1 57 ATOM 57 C LIG 1 0.172 2.414 -1.424 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C LIG 1 0.401 3.252 -0.207 0.00 0.00 +0.038 A ATOM 59 N LIG 1 1.162 2.873 0.873 0.00 0.00 -0.348 N ATOM 60 H LIG 1 1.611 1.978 1.043 0.00 0.00 +0.166 HD ATOM 61 C LIG 1 1.180 3.921 1.752 0.00 0.00 +0.196 A ATOM 62 N LIG 1 0.472 4.935 1.313 0.00 0.00 -0.244 NA ATOM 63 C LIG 1 -0.019 4.531 0.100 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 22