REMARK Name = BDB007339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 0.104 1.095 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.358 1.031 -0.091 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.722 0.482 -0.607 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.954 1.323 -0.312 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.552 1.707 -1.516 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.679 2.499 -1.574 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.219 2.917 -0.356 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.638 2.539 0.869 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.617 3.924 -0.356 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.836 1.196 -2.586 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.053 1.337 -3.563 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.498 1.730 0.897 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.720 0.481 -2.161 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.898 -0.029 -2.903 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.851 -0.941 0.024 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.514 -1.213 0.583 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.567 -1.860 1.370 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.265 2.539 0.083 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.402 3.201 1.312 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.594 2.496 2.437 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.361 4.594 1.384 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.569 5.397 2.890 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.176 5.353 0.229 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.026 4.716 -1.001 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.074 3.325 -1.069 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.346 -0.090 0.533 0.00 0.00 -0.314 N ATOM 27 H LIG 1 1.028 -0.313 -0.404 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.410 0.000 1.538 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.709 -0.054 2.729 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.762 -0.204 0.813 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.240 -1.648 0.745 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 4.691 -1.855 1.222 0.00 0.00 +0.086 C BRANCH 32 37 ATOM 33 C LIG 1 8.926 -0.022 -0.244 0.00 0.00 +0.105 C ATOM 34 N LIG 1 7.718 0.426 -0.936 0.00 0.00 -0.303 NA ATOM 35 C LIG 1 6.796 1.093 0.001 0.00 0.00 +0.099 C ATOM 36 C LIG 1 6.106 0.165 1.032 0.00 0.00 +0.100 C ATOM 37 N LIG 1 5.774 -1.169 0.518 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 5.730 -1.223 -0.941 0.00 0.00 +0.100 C ATOM 39 C LIG 1 7.042 -0.713 -1.597 0.00 0.00 +0.099 C ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 40 ATOM 40 C LIG 1 -3.356 -2.054 -0.917 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -3.957 -3.339 -0.275 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -5.216 -3.007 0.546 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.368 -4.282 -1.425 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.958 -4.088 0.616 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 15 40 TORSDOF 8