REMARK Name = BDB011905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.597 -1.662 -0.558 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.138 -2.123 0.507 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.012 -1.728 1.935 0.00 0.00 +0.193 C ATOM 4 C LIG 1 0.936 -2.701 2.623 0.00 0.00 -0.014 A ATOM 5 C LIG 1 1.581 -3.514 1.678 0.00 0.00 -0.025 A ATOM 6 C LIG 1 2.493 -4.481 2.064 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.757 -4.630 3.427 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.113 -3.817 4.376 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.193 -2.844 3.978 0.00 0.00 +0.006 A ATOM 10 C LIG 1 1.142 -3.166 0.296 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -0.238 -1.914 -1.715 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 0.461 -0.263 2.182 0.00 0.00 +0.243 C ATOM 13 N LIG 1 1.345 0.193 1.222 0.00 0.00 -0.268 N ATOM 14 H LIG 1 1.730 -0.501 0.598 0.00 0.00 +0.156 HD ATOM 15 O LIG 1 0.117 0.335 3.199 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 1.750 1.522 1.035 0.00 0.00 +0.133 A ATOM 17 C LIG 1 2.886 1.792 0.224 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.191 3.153 -0.013 0.00 0.00 -0.013 A ATOM 19 C LIG 1 4.305 3.501 -0.799 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.132 2.522 -1.347 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.856 1.179 -1.123 0.00 0.00 +0.001 A ATOM 22 C LIG 1 2.381 4.148 0.543 0.00 0.00 +0.028 A ATOM 23 C LIG 1 1.307 3.770 1.325 0.00 0.00 +0.113 A ATOM 24 C LIG 1 3.752 0.817 -0.347 0.00 0.00 +0.012 A ATOM 25 N LIG 1 0.980 2.490 1.574 0.00 0.00 -0.239 NA ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.862 -0.809 -0.296 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 -2.525 1.462 -1.065 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -1.789 0.312 -1.230 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.259 0.171 -2.084 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -3.322 1.615 -0.142 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -2.246 2.547 -2.127 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -0.943 3.260 -1.778 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -4.504 3.040 -2.872 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -3.338 3.545 -2.162 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -3.610 3.721 -1.188 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 -3.169 -1.623 -0.462 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.329 -2.256 -1.847 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.317 -2.699 0.616 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7