REMARK Name = BDB055546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.655 2.300 -2.877 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.630 0.574 -1.374 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.079 1.822 -1.558 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.077 2.473 -0.782 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.777 -0.236 -2.290 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.035 0.237 0.076 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.058 -0.801 -0.037 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.995 -1.395 -0.859 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.198 -0.791 0.731 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.353 -0.005 1.666 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.253 -1.853 0.357 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.312 -1.812 1.354 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.405 -0.978 1.923 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.221 -2.803 1.519 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.224 -3.848 0.889 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.116 -2.430 2.460 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.237 -3.288 2.795 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.006 -2.520 3.881 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.768 -4.625 3.380 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.164 -3.486 1.590 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.776 -1.687 -1.085 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.374 -0.333 -1.398 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.676 -0.016 -0.985 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.223 1.239 -1.260 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.478 2.187 -1.958 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.189 1.879 -2.385 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.637 0.626 -2.108 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 -0.845 -0.280 0.897 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 0.037 0.843 1.453 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 0.906 -0.423 3.495 0.00 0.00 +0.004 C ATOM 31 C LIG 1 1.258 0.335 2.225 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -0.538 3.841 -2.888 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -1.855 4.597 -2.599 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -2.942 4.297 -3.632 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -1.587 6.104 -2.561 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 1 36 ATOM 36 C LIG 1 0.654 1.603 -3.351 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 0.943 2.015 -4.694 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 1.645 1.407 -5.011 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.861 1.915 -2.463 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 C LIG 1 3.005 0.969 -2.760 0.00 0.00 +0.216 C ATOM 41 N LIG 1 3.954 0.932 -1.771 0.00 0.00 -0.304 N ATOM 42 H LIG 1 3.807 1.420 -0.891 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.094 0.330 -3.804 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 5.111 0.046 -1.829 0.00 0.00 +0.156 C ATOM 45 C LIG 1 6.221 0.652 -2.678 0.00 0.00 +0.038 C BRANCH 44 46 ATOM 46 C LIG 1 5.591 -0.181 -0.384 0.00 0.00 +0.233 C ATOM 47 N LIG 1 6.508 -1.194 -0.233 0.00 0.00 -0.308 N ATOM 48 H LIG 1 6.974 -1.557 -1.058 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 5.184 0.504 0.556 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.199 -1.453 1.030 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 8.577 -0.730 1.031 0.00 0.00 +0.145 C BRANCH 51 52 ATOM 52 O LIG 1 9.309 -1.143 -0.136 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 10.215 -0.784 -0.032 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C LIG 1 8.438 0.795 1.036 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 9.766 1.437 1.336 0.00 0.00 +0.309 C ATOM 56 O LIG 1 10.850 0.904 1.136 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 9.584 2.696 1.818 0.00 0.00 -0.468 OA ATOM 58 C LIG 1 10.797 3.394 2.106 0.00 0.00 +0.280 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 59 ATOM 59 C LIG 1 7.396 -2.973 1.222 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 6.141 -3.806 1.570 0.00 0.00 -0.015 C ATOM 61 C LIG 1 5.118 -3.878 0.438 0.00 0.00 +0.007 C ATOM 62 C LIG 1 5.472 -3.345 2.865 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 50 59 ENDBRANCH 47 50 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 28