REMARK Name = BDB010903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.526 1.963 -0.936 0.00 0.00 +0.156 A ATOM 2 N LIG 1 -0.385 0.783 -0.213 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.476 -0.014 -0.498 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.137 0.672 -1.508 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.233 0.231 -2.141 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.641 -0.958 -1.700 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -3.098 -1.702 -0.710 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -2.004 -1.228 -0.067 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.559 1.878 -1.756 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.839 -1.546 -2.341 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.298 -2.729 -1.902 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.920 -3.291 -1.157 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.375 -3.027 -2.639 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.064 -4.029 -2.529 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.577 -2.013 -3.543 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.538 -1.053 -3.311 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.536 -2.032 1.054 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.632 -1.560 2.373 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.201 -2.350 3.440 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -1.306 -1.741 5.045 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.685 -3.624 3.216 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.608 -4.117 1.915 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.038 -3.329 0.844 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.389 4.027 -2.050 0.00 0.00 +0.063 C ATOM 25 C LIG 1 0.352 3.194 -0.762 0.00 0.00 +0.207 C ATOM 26 F LIG 1 1.654 2.791 -0.576 0.00 0.00 -0.227 F BRANCH 25 27 ATOM 27 C LIG 1 -0.153 4.039 0.415 0.00 0.00 +0.085 A ATOM 28 N LIG 1 0.663 4.158 1.499 0.00 0.00 -0.256 NA ATOM 29 C LIG 1 0.224 4.893 2.544 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -1.010 5.516 2.583 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.847 5.379 1.483 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -1.419 4.634 0.387 0.00 0.00 +0.027 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.740 0.471 0.657 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.980 -0.056 -0.094 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.800 -1.503 -0.576 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.054 -2.030 -1.271 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.288 -1.921 -0.367 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.538 -2.408 -1.099 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.474 -0.482 0.125 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.217 0.047 0.813 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6