REMARK Name = BDB008172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.258 0.171 -0.219 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.714 -0.197 -0.241 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.438 -0.673 -0.068 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.284 -1.607 0.305 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.951 0.958 -0.596 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.833 -1.233 0.002 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 C LIG 1 -5.977 0.633 2.503 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -4.944 -0.342 2.007 0.00 0.00 +0.211 C ATOM 9 N LIG 1 -4.920 -0.486 0.638 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -5.262 0.306 0.104 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.189 -0.940 2.767 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 -4.296 -1.873 -1.325 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -5.479 -2.822 -1.095 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -3.168 -2.647 -2.016 0.00 0.00 +0.009 C ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.922 -0.782 -0.499 0.00 0.00 +0.234 C ATOM 16 N LIG 1 1.992 -0.201 -1.132 0.00 0.00 -0.300 N ATOM 17 H LIG 1 1.908 0.757 -1.469 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.901 -1.962 -0.150 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 3.248 -0.873 -1.496 0.00 0.00 +0.110 C ATOM 20 C LIG 1 4.007 -1.409 -0.264 0.00 0.00 +0.035 C ATOM 21 C LIG 1 4.542 -2.772 -0.686 0.00 0.00 +0.003 C ATOM 22 C LIG 1 3.479 -3.305 -1.630 0.00 0.00 +0.003 C ATOM 23 C LIG 1 3.030 -2.084 -2.427 0.00 0.00 +0.035 C BRANCH 19 24 ATOM 24 C LIG 1 4.083 0.236 -2.204 0.00 0.00 +0.234 C ATOM 25 O LIG 1 3.654 1.382 -2.357 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 5.330 -0.080 -2.650 0.00 0.00 -0.328 N ATOM 27 H LIG 1 5.679 -1.026 -2.705 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 5.835 0.639 -3.154 0.00 0.00 +0.145 HD ENDBRANCH 19 24 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 -0.028 1.002 1.053 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 0.966 2.150 0.862 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 1.037 3.038 2.105 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 1.981 4.116 1.879 0.00 0.00 -0.356 N ATOM 33 H LIG 1 2.833 3.814 1.416 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 2.239 5.084 2.784 0.00 0.00 +0.188 C ATOM 35 N LIG 1 1.582 5.391 3.839 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 0.774 4.775 3.930 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 3.338 5.788 2.457 0.00 0.00 -0.370 N ATOM 38 H LIG 1 3.414 6.584 3.085 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 3.314 6.108 1.497 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13