REMARK Name = BDB043874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.894 0.772 0.878 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.765 1.774 0.843 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.189 0.005 1.250 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.080 -1.185 1.560 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.537 0.748 1.282 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.591 1.739 2.437 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.589 -0.252 1.416 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.349 -1.091 1.933 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.751 -0.193 0.683 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.018 0.760 -0.048 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.691 -1.406 0.854 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.957 -1.114 0.192 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.904 -0.807 -0.771 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.981 -0.528 0.871 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.067 -0.463 2.086 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.867 -0.035 -0.023 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.053 0.671 0.420 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.974 -0.242 1.236 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.780 1.065 -0.875 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.690 1.949 1.184 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.065 -2.720 0.354 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.642 -2.727 -1.097 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -2.314 -2.457 -1.453 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -1.927 -2.457 -2.794 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.861 -2.729 -3.792 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.182 -3.005 -3.448 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.571 -3.006 -2.108 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 2.263 0.239 0.866 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.894 0.193 2.295 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 1.941 -0.312 3.253 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 1.389 -0.984 2.799 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.131 -0.728 2.400 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 5.979 0.903 2.880 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.458 -0.077 2.123 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 6.288 -0.532 0.972 0.00 0.00 +0.240 C ATOM 36 N LIG 1 6.422 -1.894 0.892 0.00 0.00 -0.311 N ATOM 37 H LIG 1 6.047 -2.472 1.633 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 6.799 0.266 0.197 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 7.253 -2.537 -0.108 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 6.426 -3.136 -1.257 0.00 0.00 -0.000 C ATOM 41 C LIG 1 7.299 -4.078 -2.088 0.00 0.00 +0.009 C ATOM 42 C LIG 1 5.834 -2.052 -2.159 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 3.113 0.924 -0.224 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.684 2.335 0.055 0.00 0.00 -0.009 C ATOM 45 C LIG 1 2.590 3.404 0.226 0.00 0.00 +0.003 C ATOM 46 C LIG 1 3.123 4.806 -0.043 0.00 0.00 +0.000 C ATOM 47 C LIG 1 3.604 4.959 -1.487 0.00 0.00 +0.000 C ATOM 48 C LIG 1 4.099 3.648 -2.099 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.701 2.728 -1.044 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 18