REMARK Name = BDB005857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.281 0.609 -0.338 0.00 0.00 -0.319 N ATOM 2 C LIG 1 -1.516 0.012 -0.128 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.092 0.790 0.873 0.00 0.00 +0.094 A ATOM 4 C LIG 1 -3.337 0.466 1.412 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.943 -0.660 0.890 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.403 -1.414 -0.096 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.294 1.845 1.205 0.00 0.00 -0.224 NA ATOM 8 C LIG 1 -2.201 -1.096 -0.643 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.218 1.755 0.442 0.00 0.00 +0.183 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.260 -1.126 1.387 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.035 -0.349 2.163 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.909 0.596 2.477 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.152 -1.047 2.416 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.101 -0.649 3.074 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.051 -2.271 1.811 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.790 -2.279 1.137 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.767 -1.955 -1.731 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.391 -3.286 -1.505 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.993 -4.085 -2.572 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.499 -5.707 -2.311 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.991 -3.537 -3.844 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.364 -2.263 -4.113 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.764 -1.516 -3.055 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 0.863 2.730 0.516 0.00 0.00 +0.231 C ATOM 25 O LIG 1 2.009 2.534 0.114 0.00 0.00 -0.283 OA BRANCH 24 26 ATOM 26 C LIG 1 0.595 4.036 1.155 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -0.501 4.809 0.777 0.00 0.00 +0.134 A ATOM 28 F LIG 1 -1.328 4.404 -0.199 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -0.735 6.044 1.375 0.00 0.00 +0.039 A ATOM 30 C LIG 1 0.142 6.518 2.353 0.00 0.00 +0.003 A ATOM 31 C LIG 1 1.256 5.760 2.720 0.00 0.00 +0.001 A ATOM 32 C LIG 1 1.490 4.522 2.118 0.00 0.00 +0.015 A ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.768 0.139 -1.230 0.00 0.00 +0.127 C BRANCH 33 38 ATOM 34 C LIG 1 5.409 -2.433 0.364 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.567 -1.591 -0.596 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.876 -0.425 0.135 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.440 -0.762 0.523 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.560 -1.077 -0.704 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.383 -1.680 -1.862 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.569 -2.487 -1.349 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6