REMARK Name = BDB005848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.421 0.932 -0.147 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.646 -0.208 -0.308 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.192 -1.220 0.470 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.218 -0.583 1.163 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.981 -1.268 2.106 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.643 -2.593 2.284 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.659 -3.244 1.611 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.925 -2.580 0.680 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.339 0.720 0.779 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.378 -3.414 3.260 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.051 -4.705 3.405 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.336 -5.206 2.905 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.865 -5.209 4.341 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.871 -6.360 4.745 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.700 -4.206 4.774 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.343 -3.033 4.031 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.056 -3.383 -0.028 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.140 -3.793 -1.353 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.821 -4.577 -1.985 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.610 -5.068 -3.615 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.952 -4.941 -1.273 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.175 -4.582 0.013 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.216 -3.830 0.606 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.214 2.228 -0.914 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 C LIG 1 -2.102 3.358 -0.417 0.00 0.00 -0.012 A ATOM 26 C LIG 1 -1.577 4.353 0.424 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -2.385 5.395 0.884 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.728 5.452 0.517 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.267 4.465 -0.305 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.461 3.423 -0.766 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 -1.483 1.921 -2.292 0.00 0.00 -0.365 OA BRANCH 31 33 ATOM 32 C LIG 1 -1.270 4.043 -3.507 0.00 0.00 +0.034 C ATOM 33 C LIG 1 -0.710 2.660 -3.236 0.00 0.00 +0.158 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.548 -0.305 -1.133 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.863 -0.302 -0.331 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.163 1.073 0.286 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.497 1.081 1.031 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.654 0.630 0.131 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.965 0.595 0.914 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.357 -0.739 -0.491 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.024 -0.742 -1.236 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8