REMARK Name = BDB023521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.215 -1.339 -0.147 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.341 -1.110 -1.232 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.015 -0.799 -0.970 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.075 -0.514 -1.912 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.204 -0.259 -1.157 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.948 -0.316 0.274 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.951 -0.483 -3.121 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.489 -0.675 0.319 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.348 -0.882 1.388 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.096 -0.748 2.643 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.684 -1.225 1.163 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.827 -1.355 0.988 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.818 -0.966 1.911 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.617 -1.913 2.559 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.441 -3.267 2.292 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.425 -4.431 3.089 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.474 -3.682 1.383 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.677 -2.734 0.734 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.692 -1.679 -0.387 0.00 0.00 +0.091 C ATOM 20 C LIG 1 4.182 -2.807 0.546 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 4.448 3.781 0.420 0.00 0.00 +0.104 C ATOM 22 N LIG 1 4.097 2.364 0.544 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 5.241 1.600 1.056 0.00 0.00 +0.084 C ATOM 24 C LIG 1 4.907 0.112 1.085 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.661 -0.452 -0.328 0.00 0.00 +0.027 C ATOM 26 C LIG 1 4.339 0.675 -1.334 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.554 1.837 -0.722 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 3.823 -2.229 -1.713 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.227 -2.993 -1.776 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.149 0.965 0.883 0.00 0.00 -0.346 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.630 2.122 0.230 0.00 0.00 +0.179 C BRANCH 31 32 ATOM 32 C LIG 1 -1.000 3.050 1.254 0.00 0.00 +0.070 C ATOM 33 C LIG 1 -1.566 3.105 2.674 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -1.852 4.228 1.729 0.00 0.00 +0.019 C BRANCH 32 35 ATOM 35 C LIG 1 0.454 3.324 1.038 0.00 0.00 +0.219 C ATOM 36 O LIG 1 0.826 4.055 0.132 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 1.304 2.655 1.867 0.00 0.00 -0.329 N ATOM 38 H LIG 1 2.291 2.653 1.607 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 0.978 1.915 2.471 0.00 0.00 +0.145 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 40 ATOM 40 C LIG 1 -3.486 0.101 -1.732 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 C LIG 1 -4.189 -1.026 -2.467 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -4.009 -2.300 -2.034 0.00 0.00 -0.257 NA ATOM 43 C LIG 1 -4.678 -3.285 -2.683 0.00 0.00 +0.131 A ATOM 44 C LIG 1 -5.537 -3.064 -3.745 0.00 0.00 +0.059 A ATOM 45 CL LIG 1 -6.347 -4.366 -4.515 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -5.728 -1.758 -4.173 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -5.051 -0.724 -3.525 0.00 0.00 +0.026 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10