REMARK Name = BDB008825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.216 -1.040 -0.757 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.097 -0.424 -0.216 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.022 -1.076 -0.695 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.493 -2.090 -1.480 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.248 -3.009 -2.119 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.563 -2.834 -1.888 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.156 -1.879 -1.144 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.400 -0.953 -0.527 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.853 -2.058 -1.516 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.846 -1.440 0.183 0.00 0.00 +0.139 A ATOM 11 C LIG 1 6.309 -0.124 0.033 0.00 0.00 +0.083 A ATOM 12 CL LIG 1 7.955 0.298 0.353 0.00 0.00 -0.080 Cl ATOM 13 C LIG 1 5.447 0.890 -0.392 0.00 0.00 +0.024 A ATOM 14 C LIG 1 4.107 0.604 -0.659 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.616 -0.695 -0.488 0.00 0.00 +0.021 A ATOM 16 C LIG 1 4.498 -1.712 -0.083 0.00 0.00 +0.058 A BRANCH 10 18 ATOM 17 C LIG 1 6.356 -3.738 0.589 0.00 0.00 +0.277 C ATOM 18 O LIG 1 6.759 -2.375 0.595 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 15 BRANCH 6 19 ATOM 19 C LIG 1 -2.454 -3.841 -2.564 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.671 -3.877 -2.505 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.718 -4.740 -3.278 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -0.757 -4.534 -3.196 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -1.978 0.057 0.233 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.537 0.951 0.045 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.446 0.146 0.272 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.827 1.630 0.358 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -3.983 -0.574 1.513 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.529 -0.665 1.669 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.305 -2.042 2.327 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.000 -2.131 1.512 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.099 0.604 0.819 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.710 1.987 0.336 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.719 2.376 -1.012 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.341 3.670 -1.385 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.040 4.612 -0.420 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.046 4.228 0.927 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.331 2.936 1.300 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.471 6.002 -0.822 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.102 6.953 0.081 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.048 6.400 -2.016 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.822 6.106 -0.946 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10