REMARK Name = BDB051134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.014 0.897 -0.104 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.982 1.567 -0.860 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.145 0.227 0.226 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.227 -0.566 1.167 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.227 0.849 0.725 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.200 -0.280 0.289 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -3.524 -0.111 -1.101 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.688 -0.182 -1.591 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.693 -1.731 0.428 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -2.639 -2.286 1.861 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -1.956 -4.210 3.378 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -2.090 -3.733 1.926 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -2.953 -4.727 1.146 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -1.833 -1.456 2.691 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -0.952 -1.360 2.265 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.859 2.260 0.877 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -3.607 2.991 -0.263 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.076 2.545 -0.414 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -5.643 2.760 -1.818 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.099 4.030 -2.451 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -3.579 3.992 -2.602 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.874 3.066 -1.603 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.340 0.506 -0.705 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 2.539 0.077 0.025 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.359 -0.491 0.849 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.756 0.718 -0.099 0.00 0.00 +0.263 C ATOM 27 O LIG 1 3.936 1.610 -0.925 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 4.851 0.280 0.832 0.00 0.00 +0.126 A ATOM 29 N LIG 1 5.756 1.236 1.157 0.00 0.00 -0.250 NA ATOM 30 C LIG 1 6.759 0.870 1.986 0.00 0.00 +0.120 A ATOM 31 C LIG 1 6.919 -0.412 2.515 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.968 -1.388 2.153 0.00 0.00 -0.014 A ATOM 33 C LIG 1 6.101 -2.694 2.656 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.158 -3.023 3.508 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.095 -2.056 3.866 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.980 -0.756 3.371 0.00 0.00 +0.010 A ATOM 37 C LIG 1 4.919 -1.032 1.296 0.00 0.00 +0.041 A ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.150 -0.268 -2.022 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 1.645 0.420 -3.253 0.00 0.00 +0.038 A ATOM 40 N LIG 1 2.762 1.223 -3.310 0.00 0.00 -0.348 N ATOM 41 H LIG 1 3.380 1.467 -2.538 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 2.930 1.611 -4.609 0.00 0.00 +0.196 A ATOM 43 N LIG 1 1.981 1.134 -5.382 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 1.189 0.381 -4.557 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 3 23 TORSDOF 14