REMARK Name = BDB057005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 -2.628 2.046 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.816 -1.910 0.825 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.470 -0.695 0.865 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.662 -0.147 1.953 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.494 -2.694 -0.361 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.260 -3.923 0.157 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.275 -4.075 1.578 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.805 -0.778 3.091 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.051 -0.266 2.876 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.898 -2.069 2.620 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.938 -2.721 2.661 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.970 -0.020 3.476 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 3.748 1.725 -0.067 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.156 0.468 0.392 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.596 -0.084 1.548 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.621 0.614 2.273 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.227 1.879 1.825 0.00 0.00 +0.006 A ATOM 18 C LIG 1 2.790 2.430 0.669 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 5.255 4.557 -0.545 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.923 3.503 -1.541 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.290 2.291 -1.303 0.00 0.00 +0.042 A ATOM 22 S LIG 1 4.137 1.424 -2.784 0.00 0.00 -0.075 S ATOM 23 C LIG 1 4.908 2.708 -3.600 0.00 0.00 +0.156 A ATOM 24 N LIG 1 5.270 3.733 -2.864 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.023 -5.084 -0.600 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.368 -4.963 -1.482 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.979 -0.095 -0.480 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 -3.134 -0.869 -0.978 0.00 0.00 -0.289 N ATOM 29 C LIG 1 -3.187 -1.420 -2.252 0.00 0.00 +0.216 C ATOM 30 O LIG 1 -2.342 -1.298 -3.124 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 -4.433 -2.266 -2.344 0.00 0.00 +0.097 C ATOM 32 C LIG 1 -5.231 -1.840 -1.115 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -4.162 -1.418 -0.125 0.00 0.00 +0.109 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -2.248 1.454 -0.481 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -0.981 2.207 -0.024 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.435 1.884 0.401 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -2.552 1.925 -1.924 0.00 0.00 +0.013 C ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 8